#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304217.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_4304217
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           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.8140(10)
_cell_angle_beta                 102.6570(10)
_cell_angle_gamma                99.5570(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4169(2)
_cell_length_b                   12.1503(3)
_cell_length_c                   14.3515(3)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1405
_cell_measurement_theta_min      0.851586
_cell_volume                     1907.91(7)
_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 .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Bruker D8 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19965
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.7736
_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    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'multifaceted diamond'
_exptl_crystal_F_000             874
_exptl_crystal_recrystallization_method
'vapor diffusion (chloroform/isopropanol)'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         .680
_refine_diff_density_min         -.293
_refine_diff_density_rms         .067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         13515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0397
_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)+(0.0653P)²+1.0596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                11806
_reflns_number_total             13515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file002.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33e100'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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_database_code               4304217
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
Fe1 Fe 0.378532(17) 0.121375(15) 0.252134(13) 0.01249(5) Uani 1 1 d . . .
N1 N 0.40997(10) 0.15905(9) 0.12463(8) 0.01426(19) Uani 1 1 d . . .
N2 N 0.23928(10) -0.00049(9) 0.18704(8) 0.01446(19) Uani 1 1 d . . .
N3 N 0.33794(10) 0.09200(9) 0.37973(8) 0.0150(2) Uani 1 1 d . . .
N4 N 0.51108(10) 0.25021(9) 0.31709(8) 0.01434(19) Uani 1 1 d . . .
C(M1 C 0.25711(12) 0.01089(11) 0.01904(9) 0.0147(2) Uani 1 1 d . . .
C(M2 C 0.16841(12) -0.06902(11) 0.32855(10) 0.0162(2) Uani 1 1 d . . .
C(M3 C 0.49295(12) 0.23849(11) 0.48497(9) 0.0153(2) Uani 1 1 d . . .
C(M4 C 0.58109(12) 0.31944(11) 0.17609(9) 0.0148(2) Uani 1 1 d . . .
C(A1 C 0.49319(12) 0.24700(11) 0.10693(9) 0.0149(2) Uani 1 1 d . . .
C(A2 C 0.34809(12) 0.10696(11) 0.03587(9) 0.0150(2) Uani 1 1 d . . .
C(A3 C 0.21031(12) -0.04029(10) 0.09167(9) 0.0147(2) Uani 1 1 d . . .
C(A4 C 0.16958(12) -0.07536(11) 0.23120(9) 0.0154(2) Uani 1 1 d . . .
C(A5 C 0.24636(12) 0.01155(11) 0.39674(9) 0.0165(2) Uani 1 1 d . . .
C(A6 C 0.39455(12) 0.14889(11) 0.46771(9) 0.0160(2) Uani 1 1 d . . .
C(A7 C 0.54817(12) 0.28255(11) 0.41380(9) 0.0153(2) Uani 1 1 d . . .
C(A8 C 0.58961(12) 0.31767(10) 0.27453(9) 0.0146(2) Uani 1 1 d . . .
C(B1 C 0.47967(13) 0.25291(11) 0.00519(10) 0.0187(2) Uani 1 1 d . . .
H(B1 H 0.5247 0.3070 -0.0253 0.022 Uiso 1 1 calc R . .
C(B2 C 0.38993(13) 0.16618(11) -0.03882(10) 0.0182(2) Uani 1 1 d . . .
H(B2 H 0.3604 0.1481 -0.1060 0.022 Uiso 1 1 calc R . .
C(B3 C 0.12235(12) -0.14344(11) 0.07638(10) 0.0171(2) Uani 1 1 d . . .
H(B3 H 0.0886 -0.1880 0.0173 0.020 Uiso 1 1 calc R . .
C(B4 C 0.09714(13) -0.16451(11) 0.16272(10) 0.0179(2) Uani 1 1 d . . .
H(B4 H 0.0420 -0.2265 0.1754 0.022 Uiso 1 1 calc R . .
C(B5 C 0.24417(14) 0.02009(12) 0.49715(10) 0.0206(3) Uani 1 1 d . . .
H(B5 H 0.1890 -0.0249 0.5268 0.025 Uiso 1 1 calc R . .
C(B6 C 0.33594(14) 0.10445(12) 0.54084(10) 0.0204(3) Uani 1 1 d . . .
H(B6 H 0.3576 0.1296 0.6071 0.024 Uiso 1 1 calc R . .
C(B7 C 0.65473(12) 0.37017(11) 0.43248(10) 0.0177(2) Uani 1 1 d . . .
H(B7 H 0.6982 0.4064 0.4933 0.021 Uiso 1 1 calc R . .
C(B8 C 0.68110(13) 0.39098(11) 0.34649(10) 0.0179(2) Uani 1 1 d . . .
H(B8 H 0.7471 0.4437 0.3358 0.021 Uiso 1 1 calc R . .
F10 F 0.06898(10) -0.17661(9) -0.36039(7) 0.0325(2) Uani 1 1 d . . .
C11 C 0.20693(12) -0.03874(10) -0.08181(9) 0.0148(2) Uani 1 1 d . . .
C12 C 0.28453(12) -0.06986(11) -0.13740(10) 0.0165(2) Uani 1 1 d . . .
H12 H 0.3697 -0.0598 -0.1102 0.020 Uiso 1 1 calc R . .
C13 C 0.23896(13) -0.11540(12) -0.23209(10) 0.0191(2) Uani 1 1 d . . .
H13 H 0.2920 -0.1348 -0.2703 0.023 Uiso 1 1 calc R . .
C14 C 0.11462(14) -0.13148(12) -0.26866(10) 0.0204(3) Uani 1 1 d . . .
C15 C 0.03440(13) -0.10263(12) -0.21653(10) 0.0202(3) Uani 1 1 d . . .
H15 H -0.0509 -0.1148 -0.2439 0.024 Uiso 1 1 calc R . .
C16 C 0.08164(12) -0.05523(11) -0.12280(10) 0.0181(2) Uani 1 1 d . . .
H16 H 0.0280 -0.0337 -0.0861 0.022 Uiso 1 1 calc R . .
F20 F -0.16398(12) -0.38922(10) 0.45356(8) 0.0417(3) Uani 1 1 d . . .
C21 C 0.07970(13) -0.15502(11) 0.36079(10) 0.0185(2) Uani 1 1 d . . .
C22 C 0.12162(15) -0.23102(12) 0.42412(10) 0.0223(3) Uani 1 1 d . . .
H22 H 0.2069 -0.2279 0.4466 0.027 Uiso 1 1 calc R . .
C23 C 0.03951(16) -0.31179(13) 0.45490(11) 0.0267(3) Uani 1 1 d . . .
H23 H 0.0677 -0.3642 0.4975 0.032 Uiso 1 1 calc R . .
C24 C -0.08314(16) -0.31309(14) 0.42174(11) 0.0283(3) Uani 1 1 d . . .
C25 C -0.12869(15) -0.24050(15) 0.35871(12) 0.0290(3) Uani 1 1 d . . .
H25 H -0.2142 -0.2446 0.3366 0.035 Uiso 1 1 calc R . .
C26 C -0.04604(14) -0.16065(13) 0.32806(11) 0.0244(3) Uani 1 1 d . . .
H26 H -0.0754 -0.1096 0.2845 0.029 Uiso 1 1 calc R . .
F30 F 0.65379(11) 0.43535(9) 0.86388(7) 0.0339(2) Uani 1 1 d . . .
C31 C 0.53984(12) 0.29168(11) 0.58547(9) 0.0157(2) Uani 1 1 d . . .
C32 C 0.52415(14) 0.40070(12) 0.60843(10) 0.0202(3) Uani 1 1 d . . .
H32 H 0.4852 0.4411 0.5594 0.024 Uiso 1 1 calc R . .
C33 C 0.56468(15) 0.45114(12) 0.70194(11) 0.0226(3) Uani 1 1 d . . .
H33 H 0.5554 0.5257 0.7172 0.027 Uiso 1 1 calc R . .
C34 C 0.61867(14) 0.38922(12) 0.77172(10) 0.0220(3) Uani 1 1 d . . .
C35 C 0.63651(14) 0.28199(13) 0.75248(10) 0.0215(3) Uani 1 1 d . . .
H35 H 0.6747 0.2420 0.8021 0.026 Uiso 1 1 calc R . .
C36 C 0.59714(13) 0.23355(11) 0.65832(10) 0.0188(2) Uani 1 1 d . . .
H36 H 0.6095 0.1599 0.6435 0.023 Uiso 1 1 calc R . .
F40 F 0.92698(10) 0.62123(8) 0.04710(7) 0.0304(2) Uani 1 1 d . . .
C41 C 0.67268(12) 0.40062(11) 0.14227(9) 0.0163(2) Uani 1 1 d . . .
C42 C 0.67909(14) 0.51618(12) 0.15716(11) 0.0228(3) Uani 1 1 d . . .
H42 H 0.6242 0.5440 0.1894 0.027 Uiso 1 1 calc R . .
C43 C 0.76510(15) 0.59122(12) 0.12520(11) 0.0255(3) Uani 1 1 d . . .
H43 H 0.7699 0.6698 0.1356 0.031 Uiso 1 1 calc R . .
C44 C 0.84264(13) 0.54849(13) 0.07837(10) 0.0217(3) Uani 1 1 d . . .
C45 C 0.83906(13) 0.43539(13) 0.06102(11) 0.0218(3) Uani 1 1 d . . .
H45 H 0.8934 0.4086 0.0276 0.026 Uiso 1 1 calc R . .
C46 C 0.75330(13) 0.36145(12) 0.09396(10) 0.0205(3) Uani 1 1 d . . .
H46 H 0.7496 0.2830 0.0833 0.025 Uiso 1 1 calc R . .
N5 N 0.47596(11) 0.02268(10) 0.25774(9) 0.0177(2) Uani 1 1 d . . .
O1 O 0.49214(11) -0.05066(9) 0.20728(9) 0.0245(2) Uani 1 1 d . . .
N6 N 0.25765(10) 0.24258(9) 0.23534(8) 0.0156(2) Uani 1 1 d . . .
N7 N 0.15307(12) 0.37160(11) 0.26674(9) 0.0223(2) Uani 1 1 d . . .
C1 C 0.22387(13) 0.29843(12) 0.30377(10) 0.0189(2) Uani 1 1 d . . .
H1 H 0.2465 0.2883 0.3701 0.023 Uiso 1 1 calc R . .
C2 C 0.14155(15) 0.36268(14) 0.16963(11) 0.0240(3) Uani 1 1 d . . .
H2 H 0.0973 0.4040 0.1243 0.029 Uiso 1 1 calc R . .
C3 C 0.20591(14) 0.28313(13) 0.15070(10) 0.0212(3) Uani 1 1 d . . .
H3 H 0.2141 0.2591 0.0888 0.025 Uiso 1 1 calc R . .
C4 C 0.1015(2) 0.44996(18) 0.31917(13) 0.0384(4) Uani 1 1 d . . .
H4A H 0.1156 0.4348 0.3868 0.058 Uiso 1 1 calc R . .
H4B H 0.0135 0.4409 0.2919 0.058 Uiso 1 1 calc R . .
H4C H 0.1407 0.5268 0.3140 0.058 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 89.67(5) . . ?
N5 Fe1 N2 88.45(5) . . ?
N1 Fe1 N2 90.08(4) . . ?
N5 Fe1 N4 95.05(5) . . ?
N1 Fe1 N4 90.02(4) . . ?
N2 Fe1 N4 176.50(5) . . ?
N5 Fe1 N3 94.77(5) . . ?
N1 Fe1 N3 175.56(5) . . ?
N2 Fe1 N3 89.91(5) . . ?
N4 Fe1 N3 89.72(5) . . ?
N5 Fe1 N6 176.30(5) . . ?
N1 Fe1 N6 86.82(4) . . ?
N2 Fe1 N6 90.37(4) . . ?
N4 Fe1 N6 86.14(4) . . ?
N3 Fe1 N6 88.73(4) . . ?
C(A2 N1 C(A1 105.67(10) . . ?
C(A2 N1 Fe1 127.22(9) . . ?
C(A1 N1 Fe1 127.01(9) . . ?
C(A4 N2 C(A3 105.78(10) . . ?
C(A4 N2 Fe1 126.55(9) . . ?
C(A3 N2 Fe1 126.51(9) . . ?
C(A6 N3 C(A5 105.61(11) . . ?
C(A6 N3 Fe1 127.31(9) . . ?
C(A5 N3 Fe1 127.08(9) . . ?
C(A7 N4 C(A8 106.01(10) . . ?
C(A7 N4 Fe1 127.02(9) . . ?
C(A8 N4 Fe1 126.77(9) . . ?
C(A3 C(M1 C(A2 123.47(12) . . ?
C(A3 C(M1 C11 118.41(11) . . ?
C(A2 C(M1 C11 118.12(11) . . ?
C(A5 C(M2 C(A4 123.69(12) . . ?
C(A5 C(M2 C21 118.61(12) . . ?
C(A4 C(M2 C21 117.70(12) . . ?
C(A7 C(M3 C(A6 123.92(12) . . ?
C(A7 C(M3 C31 118.27(11) . . ?
C(A6 C(M3 C31 117.80(11) . . ?
C(A8 C(M4 C(A1 123.58(12) . . ?
C(A8 C(M4 C41 118.66(11) . . ?
C(A1 C(M4 C41 117.74(11) . . ?
N1 C(A1 C(M4 126.00(12) . . ?
N1 C(A1 C(B1 110.30(11) . . ?
C(M4 C(A1 C(B1 123.68(12) . . ?
N1 C(A2 C(M1 125.71(12) . . ?
N1 C(A2 C(B2 110.20(11) . . ?
C(M1 C(A2 C(B2 124.10(12) . . ?
N2 C(A3 C(M1 125.81(11) . . ?
N2 C(A3 C(B3 110.05(11) . . ?
C(M1 C(A3 C(B3 124.14(12) . . ?
N2 C(A4 C(M2 126.24(12) . . ?
N2 C(A4 C(B4 110.27(11) . . ?
C(M2 C(A4 C(B4 123.49(12) . . ?
N3 C(A5 C(M2 125.69(12) . . ?
N3 C(A5 C(B5 110.23(11) . . ?
C(M2 C(A5 C(B5 124.06(12) . . ?
N3 C(A6 C(M3 125.70(12) . . ?
N3 C(A6 C(B6 110.25(11) . . ?
C(M3 C(A6 C(B6 124.04(12) . . ?
N4 C(A7 C(M3 126.11(12) . . ?
N4 C(A7 C(B7 109.98(11) . . ?
C(M3 C(A7 C(B7 123.91(12) . . ?
N4 C(A8 C(M4 125.85(12) . . ?
N4 C(A8 C(B8 110.13(11) . . ?
C(M4 C(A8 C(B8 123.97(12) . . ?
C(B2 C(B1 C(A1 106.83(12) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 106.95(12) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 106.81(11) . . ?
C(B4 C(B3 H(B3 126.6 . . ?
C(A3 C(B3 H(B3 126.6 . . ?
C(B3 C(B4 C(A4 107.07(11) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.83(12) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.07(12) . . ?
C(B5 C(B6 H(B6 126.5 . . ?
C(A6 C(B6 H(B6 126.5 . . ?
C(B8 C(B7 C(A7 106.98(12) . . ?
C(B8 C(B7 H(B7 126.5 . . ?
C(A7 C(B7 H(B7 126.5 . . ?
C(B7 C(B8 C(A8 106.85(12) . . ?
C(B7 C(B8 H(B8 126.6 . . ?
C(A8 C(B8 H(B8 126.6 . . ?
C12 C11 C16 118.62(12) . . ?
C12 C11 C(M1 120.50(12) . . ?
C16 C11 C(M1 120.88(12) . . ?
C13 C12 C11 121.10(12) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.01(13) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
F10 C14 C13 118.62(13) . . ?
F10 C14 C15 118.37(13) . . ?
C13 C14 C15 123.00(13) . . ?
C14 C15 C16 118.23(13) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 121.01(13) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C21 C26 119.10(13) . . ?
C22 C21 C(M2 120.22(13) . . ?
C26 C21 C(M2 120.68(13) . . ?
C21 C22 C23 120.75(15) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.02(15) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
F20 C24 C23 118.54(16) . . ?
F20 C24 C25 118.19(16) . . ?
C23 C24 C25 123.27(14) . . ?
C24 C25 C26 118.25(16) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 120.60(15) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 118.66(12) . . ?
C36 C31 C(M3 121.21(12) . . ?
C32 C31 C(M3 120.12(12) . . ?
C33 C32 C31 121.18(13) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 117.87(13) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
F30 C34 C35 118.40(13) . . ?
F30 C34 C33 118.59(13) . . ?
C35 C34 C33 123.00(13) . . ?
C34 C35 C36 118.33(13) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C35 C36 C31 120.95(13) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C46 C41 C42 118.73(12) . . ?
C46 C41 C(M4 119.96(12) . . ?
C42 C41 C(M4 121.31(13) . . ?
C43 C42 C41 120.78(14) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 118.25(14) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
F40 C44 C43 118.59(14) . . ?
F40 C44 C45 118.24(14) . . ?
C43 C44 C45 123.16(13) . . ?
C44 C45 C46 117.95(14) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C45 C46 C41 121.12(13) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
O1 N5 Fe1 138.12(11) . . ?
C1 N6 C3 105.55(12) . . ?
C1 N6 Fe1 127.70(9) . . ?
C3 N6 Fe1 126.63(9) . . ?
C1 N7 C2 107.36(12) . . ?
C1 N7 C4 127.30(13) . . ?
C2 N7 C4 125.29(13) . . ?
N6 C1 N7 111.10(12) . . ?
N6 C1 H1 124.4 . . ?
N7 C1 H1 124.4 . . ?
C3 C2 N7 106.50(13) . . ?
C3 C2 H2 126.7 . . ?
N7 C2 H2 126.7 . . ?
C2 C3 N6 109.48(13) . . ?
C2 C3 H3 125.3 . . ?
N6 C3 H3 125.3 . . ?
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 1.7593(12) . ?
Fe1 N1 2.0005(11) . ?
Fe1 N2 2.0061(11) . ?
Fe1 N4 2.0153(11) . ?
Fe1 N3 2.0191(11) . ?
Fe1 N6 2.1669(12) . ?
N1 C(A2 1.3786(16) . ?
N1 C(A1 1.3801(16) . ?
N2 C(A4 1.3783(16) . ?
N2 C(A3 1.3785(16) . ?
N3 C(A6 1.3778(16) . ?
N3 C(A5 1.3798(16) . ?
N4 C(A7 1.3760(16) . ?
N4 C(A8 1.3763(16) . ?
C(M1 C(A3 1.3987(18) . ?
C(M1 C(A2 1.3998(17) . ?
C(M1 C11 1.4909(18) . ?
C(M2 C(A5 1.3940(18) . ?
C(M2 C(A4 1.3985(18) . ?
C(M2 C21 1.4944(18) . ?
C(M3 C(A7 1.3967(18) . ?
C(M3 C(A6 1.3979(18) . ?
C(M3 C31 1.4966(18) . ?
C(M4 C(A8 1.3961(18) . ?
C(M4 C(A1 1.3969(17) . ?
C(M4 C41 1.4930(18) . ?
C(A1 C(B1 1.4408(18) . ?
C(A2 C(B2 1.4425(18) . ?
C(A3 C(B3 1.4442(17) . ?
C(A4 C(B4 1.4370(18) . ?
C(A5 C(B5 1.4457(18) . ?
C(A6 C(B6 1.4437(19) . ?
C(A7 C(B7 1.4437(18) . ?
C(A8 C(B8 1.4419(18) . ?
C(B1 C(B2 1.3608(18) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3590(19) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.3542(19) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.3586(19) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
F10 C14 1.3561(16) . ?
C11 C12 1.3985(18) . ?
C11 C16 1.3989(18) . ?
C12 C13 1.3944(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(2) . ?
C15 C16 1.3910(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
F20 C24 1.3633(17) . ?
C21 C22 1.395(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(3) . ?
C25 C26 1.395(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F30 C34 1.3581(16) . ?
C31 C36 1.3950(18) . ?
C31 C32 1.3990(19) . ?
C32 C33 1.394(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(2) . ?
C35 C36 1.3937(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F40 C44 1.3622(16) . ?
C41 C46 1.395(2) . ?
C41 C42 1.3971(19) . ?
C42 C43 1.395(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(2) . ?
C45 C46 1.3935(19) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 O1 1.1843(16) . ?
N6 C1 1.3271(18) . ?
N6 C3 1.3814(17) . ?
N7 C1 1.3502(18) . ?
N7 C2 1.3680(19) . ?
N7 C4 1.459(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
