#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304220.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_4304220
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                92.810(2)
_cell_angle_beta                 102.330(2)
_cell_angle_gamma                100.021(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5060(3)
_cell_length_b                   12.2372(3)
_cell_length_c                   14.2842(3)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      3.4852
_cell_volume                     1927.09(8)
_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      175(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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24835
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.8206
_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    1.469
_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          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         .342
_refine_diff_density_min         -.447
_refine_diff_density_rms         .061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0462
_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)+(0.0440P)²+0.5249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                6338
_reflns_number_total             9120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file005.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33h_175_0m'
_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               4304220
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 0.37813(3) 0.12052(3) 0.25156(2) 0.02182(9) Uani 1 1 d . . .
N1 N 0.40951(15) 0.15810(16) 0.12333(12) 0.0227(4) Uani 1 1 d . . .
N2 N 0.24042(15) -0.00126(16) 0.18681(12) 0.0231(4) Uani 1 1 d . . .
N3 N 0.33691(15) 0.09136(16) 0.37980(12) 0.0236(4) Uani 1 1 d . . .
N4 N 0.50888(15) 0.24971(16) 0.31614(12) 0.0228(4) Uani 1 1 d . . .
C(M1 C 0.25765(18) 0.0107(2) 0.01829(14) 0.0238(5) Uani 1 1 d . . .
C(M2 C 0.17052(18) -0.0702(2) 0.32905(15) 0.0252(5) Uani 1 1 d . . .
C(M3 C 0.49021(18) 0.2379(2) 0.48455(14) 0.0252(5) Uani 1 1 d . . .
C(M4 C 0.57950(18) 0.31801(19) 0.17479(15) 0.0244(5) Uani 1 1 d . . .
C(A1 C 0.49312(18) 0.24555(19) 0.10560(15) 0.0241(5) Uani 1 1 d . . .
C(A2 C 0.34859(18) 0.1062(2) 0.03467(14) 0.0243(5) Uani 1 1 d . . .
C(A3 C 0.21086(18) -0.04046(19) 0.09117(14) 0.0237(5) Uani 1 1 d . . .
C(A4 C 0.17157(18) -0.0766(2) 0.23111(15) 0.0258(5) Uani 1 1 d . . .
C(A5 C 0.24708(19) 0.0105(2) 0.39722(15) 0.0261(5) Uani 1 1 d . . .
C(A6 C 0.39325(19) 0.1485(2) 0.46755(14) 0.0261(5) Uani 1 1 d . . .
C(A7 C 0.54589(18) 0.28239(19) 0.41320(14) 0.0240(5) Uani 1 1 d . . .
C(A8 C 0.58728(18) 0.31697(19) 0.27359(15) 0.0240(5) Uani 1 1 d . . .
C(B1 C 0.4803(2) 0.2501(2) 0.00357(15) 0.0305(5) Uani 1 1 d . . .
H(B1 H 0.5257 0.3034 -0.0274 0.037 Uiso 1 1 calc R . .
C(B2 C 0.3919(2) 0.1647(2) -0.03974(15) 0.0297(5) Uani 1 1 d . . .
H(B2 H 0.3634 0.1464 -0.1071 0.036 Uiso 1 1 calc R . .
C(B3 C 0.12372(19) -0.1431(2) 0.07608(15) 0.0275(5) Uani 1 1 d . . .
H(B3 H 0.0900 -0.1872 0.0167 0.033 Uiso 1 1 calc R . .
C(B4 C 0.09914(19) -0.1647(2) 0.16228(15) 0.0284(5) Uani 1 1 d . . .
H(B4 H 0.0442 -0.2266 0.1750 0.034 Uiso 1 1 calc R . .
C(B5 C 0.2447(2) 0.0193(2) 0.49761(16) 0.0338(6) Uani 1 1 d . . .
H(B5 H 0.1901 -0.0260 0.5276 0.041 Uiso 1 1 calc R . .
C(B6 C 0.3344(2) 0.1040(2) 0.54097(16) 0.0323(5) Uani 1 1 d . . .
H(B6 H 0.3551 0.1297 0.6073 0.039 Uiso 1 1 calc R . .
C(B7 C 0.65094(19) 0.3695(2) 0.43109(15) 0.0282(5) Uani 1 1 d . . .
H(B7 H 0.6940 0.4059 0.4920 0.034 Uiso 1 1 calc R . .
C(B8 C 0.67720(19) 0.3901(2) 0.34539(15) 0.0300(5) Uani 1 1 d . . .
H(B8 H 0.7428 0.4430 0.3346 0.036 Uiso 1 1 calc R . .
F10 F 0.06732(14) -0.17337(15) -0.36230(10) 0.0545(5) Uani 1 1 d . . .
C11 C 0.20690(18) -0.03878(19) -0.08325(14) 0.0245(5) Uani 1 1 d . . .
C12 C 0.28194(19) -0.0712(2) -0.13909(15) 0.0267(5) Uani 1 1 d . . .
H12 H 0.3663 -0.0627 -0.1122 0.032 Uiso 1 1 calc R . .
C13 C 0.2359(2) -0.1160(2) -0.23360(16) 0.0309(5) Uani 1 1 d . . .
H13 H 0.2877 -0.1373 -0.2720 0.037 Uiso 1 1 calc R . .
C14 C 0.1138(2) -0.1287(2) -0.26999(15) 0.0330(6) Uani 1 1 d . . .
C15 C 0.0361(2) -0.0983(2) -0.21732(16) 0.0333(6) Uani 1 1 d . . .
H15 H -0.0484 -0.1088 -0.2444 0.040 Uiso 1 1 calc R . .
C16 C 0.08363(19) -0.0523(2) -0.12419(15) 0.0289(5) Uani 1 1 d . . .
H16 H 0.0312 -0.0293 -0.0872 0.035 Uiso 1 1 calc R . .
F20 F -0.15641(16) -0.39543(16) 0.45419(11) 0.0689(6) Uani 1 1 d . . .
C21 C 0.0831(2) -0.1573(2) 0.36201(15) 0.0288(5) Uani 1 1 d . . .
C22 C 0.1246(2) -0.2335(2) 0.42327(16) 0.0361(6) Uani 1 1 d . . .
H22 H 0.2093 -0.2298 0.4449 0.043 Uiso 1 1 calc R . .
C23 C 0.0440(3) -0.3155(2) 0.45373(18) 0.0435(7) Uani 1 1 d . . .
H23 H 0.0725 -0.3684 0.4949 0.052 Uiso 1 1 calc R . .
C24 C -0.0764(3) -0.3172(2) 0.42262(18) 0.0449(7) Uani 1 1 d . . .
C25 C -0.1221(2) -0.2447(3) 0.36193(19) 0.0472(7) Uani 1 1 d . . .
H25 H -0.2071 -0.2495 0.3410 0.057 Uiso 1 1 calc R . .
C26 C -0.0415(2) -0.1637(2) 0.33150(18) 0.0409(6) Uani 1 1 d . . .
H26 H -0.0716 -0.1121 0.2895 0.049 Uiso 1 1 calc R . .
F30 F 0.65448(15) 0.43595(15) 0.86348(10) 0.0575(5) Uani 1 1 d . . .
C31 C 0.53725(18) 0.2917(2) 0.58542(15) 0.0251(5) Uani 1 1 d . . .
C32 C 0.5224(2) 0.3990(2) 0.60870(16) 0.0326(5) Uani 1 1 d . . .
H32 H 0.4831 0.4387 0.5598 0.039 Uiso 1 1 calc R . .
C33 C 0.5638(2) 0.4498(2) 0.70166(17) 0.0371(6) Uani 1 1 d . . .
H33 H 0.5551 0.5239 0.7169 0.045 Uiso 1 1 calc R . .
C34 C 0.6178(2) 0.3890(2) 0.77112(15) 0.0359(6) Uani 1 1 d . . .
C35 C 0.6348(2) 0.2831(2) 0.75164(16) 0.0353(6) Uani 1 1 d . . .
H35 H 0.6734 0.2437 0.8011 0.042 Uiso 1 1 calc R . .
C36 C 0.59420(19) 0.2346(2) 0.65796(15) 0.0298(5) Uani 1 1 d . . .
H36 H 0.6055 0.1612 0.6431 0.036 Uiso 1 1 calc R . .
F40 F 0.92683(14) 0.62082(15) 0.04867(10) 0.0554(5) Uani 1 1 d . . .
C41 C 0.67134(19) 0.4000(2) 0.14066(15) 0.0268(5) Uani 1 1 d . . .
C42 C 0.6762(2) 0.5133(2) 0.15365(19) 0.0415(6) Uani 1 1 d . . .
H42 H 0.6200 0.5404 0.1844 0.050 Uiso 1 1 calc R . .
C43 C 0.7623(3) 0.5888(2) 0.12236(19) 0.0466(7) Uani 1 1 d . . .
H43 H 0.7654 0.6669 0.1311 0.056 Uiso 1 1 calc R . .
C44 C 0.8415(2) 0.5472(2) 0.07890(16) 0.0370(6) Uani 1 1 d . . .
C45 C 0.8400(2) 0.4364(2) 0.06339(17) 0.0377(6) Uani 1 1 d . . .
H45 H 0.8960 0.4105 0.0317 0.045 Uiso 1 1 calc R . .
C46 C 0.7541(2) 0.3621(2) 0.09518(16) 0.0346(6) Uani 1 1 d . . .
H46 H 0.7519 0.2843 0.0857 0.041 Uiso 1 1 calc R . .
N5 N 0.47422(16) 0.02435(17) 0.25731(13) 0.0282(4) Uani 1 1 d . . .
O1 O 0.49127(15) -0.04893(16) 0.20794(13) 0.0408(4) Uani 1 1 d . . .
N6 N 0.25702(15) 0.23956(16) 0.23458(12) 0.0257(4) Uani 1 1 d . . .
N7 N 0.15321(18) 0.36729(19) 0.26593(13) 0.0362(5) Uani 1 1 d . . .
C1 C 0.2233(2) 0.2950(2) 0.30202(16) 0.0310(5) Uani 1 1 d . . .
H1A H 0.2458 0.2853 0.3686 0.037 Uiso 1 1 calc R . .
C2 C 0.1421(2) 0.3577(3) 0.16830(17) 0.0413(7) Uani 1 1 d . . .
H2A H 0.0981 0.3980 0.1226 0.050 Uiso 1 1 calc R . .
C3 C 0.2059(2) 0.2798(2) 0.14990(16) 0.0363(6) Uani 1 1 d . . .
H3A H 0.2145 0.2561 0.0878 0.044 Uiso 1 1 calc R . .
C4 C 0.1008(3) 0.4442(3) 0.3177(2) 0.0657(10) Uani 1 1 d . . .
H4A H 0.1160 0.4308 0.3860 0.098 Uiso 1 1 calc R . .
H4B H 0.0133 0.4325 0.2911 0.098 Uiso 1 1 calc R . .
H4C H 0.1378 0.5209 0.3110 0.098 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 89.81(8) . . ?
N5 Fe1 N2 88.57(8) . . ?
N1 Fe1 N2 90.06(7) . . ?
N5 Fe1 N4 95.15(8) . . ?
N1 Fe1 N4 90.01(7) . . ?
N2 Fe1 N4 176.28(7) . . ?
N5 Fe1 N3 94.88(8) . . ?
N1 Fe1 N3 175.31(7) . . ?
N2 Fe1 N3 89.84(7) . . ?
N4 Fe1 N3 89.78(7) . . ?
N5 Fe1 N6 176.38(8) . . ?
N1 Fe1 N6 86.83(7) . . ?
N2 Fe1 N6 90.10(7) . . ?
N4 Fe1 N6 86.19(7) . . ?
N3 Fe1 N6 88.48(7) . . ?
C(A2 N1 C(A1 105.78(16) . . ?
C(A2 N1 Fe1 127.31(14) . . ?
C(A1 N1 Fe1 126.83(14) . . ?
C(A3 N2 C(A4 105.48(18) . . ?
C(A3 N2 Fe1 126.72(13) . . ?
C(A4 N2 Fe1 126.71(14) . . ?
C(A5 N3 C(A6 105.93(16) . . ?
C(A5 N3 Fe1 127.13(14) . . ?
C(A6 N3 Fe1 126.95(14) . . ?
C(A8 N4 C(A7 105.61(17) . . ?
C(A8 N4 Fe1 126.96(14) . . ?
C(A7 N4 Fe1 127.17(14) . . ?
C(A3 C(M1 C(A2 123.76(19) . . ?
C(A3 C(M1 C11 118.16(19) . . ?
C(A2 C(M1 C11 118.08(17) . . ?
C(A5 C(M2 C(A4 123.90(19) . . ?
C(A5 C(M2 C21 118.50(18) . . ?
C(A4 C(M2 C21 117.6(2) . . ?
C(A6 C(M3 C(A7 124.2(2) . . ?
C(A6 C(M3 C31 118.20(18) . . ?
C(A7 C(M3 C31 117.61(19) . . ?
C(A1 C(M4 C(A8 123.82(19) . . ?
C(A1 C(M4 C41 117.74(18) . . ?
C(A8 C(M4 C41 118.42(19) . . ?
N1 C(A1 C(M4 126.04(18) . . ?
N1 C(A1 C(B1 109.82(18) . . ?
C(M4 C(A1 C(B1 124.13(19) . . ?
N1 C(A2 C(M1 125.50(18) . . ?
N1 C(A2 C(B2 109.87(19) . . ?
C(M1 C(A2 C(B2 124.62(19) . . ?
N2 C(A3 C(M1 125.6(2) . . ?
N2 C(A3 C(B3 110.16(17) . . ?
C(M1 C(A3 C(B3 124.2(2) . . ?
N2 C(A4 C(M2 125.9(2) . . ?
N2 C(A4 C(B4 110.30(18) . . ?
C(M2 C(A4 C(B4 123.8(2) . . ?
N3 C(A5 C(M2 125.61(19) . . ?
N3 C(A5 C(B5 110.10(19) . . ?
C(M2 C(A5 C(B5 124.3(2) . . ?
N3 C(A6 C(M3 126.07(18) . . ?
N3 C(A6 C(B6 109.80(19) . . ?
C(M3 C(A6 C(B6 124.1(2) . . ?
N4 C(A7 C(M3 125.6(2) . . ?
N4 C(A7 C(B7 109.94(17) . . ?
C(M3 C(A7 C(B7 124.47(19) . . ?
N4 C(A8 C(M4 125.61(19) . . ?
N4 C(A8 C(B8 110.19(18) . . ?
C(M4 C(A8 C(B8 124.17(19) . . ?
C(B2 C(B1 C(A1 107.07(19) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 107.41(19) . . ?
C(B1 C(B2 H(B2 126.3 . . ?
C(A2 C(B2 H(B2 126.3 . . ?
C(B4 C(B3 C(A3 106.9(2) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.10(19) . . ?
C(B3 C(B4 H(B4 126.4 . . ?
C(A4 C(B4 H(B4 126.4 . . ?
C(B6 C(B5 C(A5 107.0(2) . . ?
C(B6 C(B5 H(B5 126.5 . . ?
C(A5 C(B5 H(B5 126.5 . . ?
C(B5 C(B6 C(A6 107.1(2) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.23(19) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.98(19) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C12 C11 C16 118.4(2) . . ?
C12 C11 C(M1 120.72(19) . . ?
C16 C11 C(M1 120.88(19) . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
F10 C14 C13 118.7(2) . . ?
F10 C14 C15 118.5(2) . . ?
C13 C14 C15 122.8(2) . . ?
C14 C15 C16 118.3(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 C(M2 120.6(2) . . ?
C26 C21 C(M2 120.8(2) . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.9(3) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 123.4(2) . . ?
C23 C24 F20 118.4(3) . . ?
C25 C24 F20 118.2(2) . . ?
C24 C25 C26 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 C(M3 120.52(19) . . ?
C36 C31 C(M3 121.0(2) . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 117.7(2) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
F30 C34 C35 118.6(2) . . ?
F30 C34 C33 118.4(2) . . ?
C35 C34 C33 122.9(2) . . ?
C34 C35 C36 118.3(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C35 C36 C31 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C41 C46 118.5(2) . . ?
C42 C41 C(M4 121.5(2) . . ?
C46 C41 C(M4 120.0(2) . . ?
C41 C42 C43 121.1(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C45 C44 C43 123.5(2) . . ?
C45 C44 F40 118.3(2) . . ?
C43 C44 F40 118.2(3) . . ?
C44 C45 C46 118.1(2) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O1 N5 Fe1 138.90(16) . . ?
C1 N6 C3 104.77(19) . . ?
C1 N6 Fe1 128.19(14) . . ?
C3 N6 Fe1 126.87(15) . . ?
C1 N7 C2 106.5(2) . . ?
C1 N7 C4 128.3(2) . . ?
C2 N7 C4 125.1(2) . . ?
N6 C1 N7 112.25(19) . . ?
N6 C1 H1A 123.9 . . ?
N7 C1 H1A 123.9 . . ?
C3 C2 N7 106.4(2) . . ?
C3 C2 H2A 126.8 . . ?
N7 C2 H2A 126.8 . . ?
C2 C3 N6 110.0(2) . . ?
C2 C3 H3A 125.0 . . ?
N6 C3 H3A 125.0 . . ?
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 1.743(2) . ?
Fe1 N1 2.0010(16) . ?
Fe1 N2 2.0010(18) . ?
Fe1 N4 2.0126(18) . ?
Fe1 N3 2.0209(17) . ?
Fe1 N6 2.1724(19) . ?
N1 C(A2 1.373(3) . ?
N1 C(A1 1.381(3) . ?
N2 C(A3 1.376(3) . ?
N2 C(A4 1.377(3) . ?
N3 C(A5 1.374(3) . ?
N3 C(A6 1.374(3) . ?
N4 C(A8 1.373(3) . ?
N4 C(A7 1.378(3) . ?
C(M1 C(A3 1.397(3) . ?
C(M1 C(A2 1.399(3) . ?
C(M1 C11 1.497(3) . ?
C(M2 C(A5 1.392(3) . ?
C(M2 C(A4 1.400(3) . ?
C(M2 C21 1.499(3) . ?
C(M3 C(A6 1.391(3) . ?
C(M3 C(A7 1.399(3) . ?
C(M3 C31 1.501(3) . ?
C(M4 C(A1 1.392(3) . ?
C(M4 C(A8 1.396(3) . ?
C(M4 C41 1.503(3) . ?
C(A1 C(B1 1.438(3) . ?
C(A2 C(B2 1.438(3) . ?
C(A3 C(B3 1.439(3) . ?
C(A4 C(B4 1.434(3) . ?
C(A5 C(B5 1.439(3) . ?
C(A6 C(B6 1.444(3) . ?
C(A7 C(B7 1.434(3) . ?
C(A8 C(B8 1.434(3) . ?
C(B1 C(B2 1.344(3) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.349(3) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.347(3) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.347(3) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
F10 C14 1.360(2) . ?
C11 C12 1.386(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
F20 C24 1.371(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.358(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(4) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F30 C34 1.361(3) . ?
C31 C32 1.388(3) . ?
C31 C36 1.390(3) . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(4) . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F40 C44 1.369(3) . ?
C41 C42 1.381(4) . ?
C41 C46 1.390(3) . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(4) . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 O1 1.182(2) . ?
N6 C1 1.314(3) . ?
N6 C3 1.381(3) . ?
N7 C1 1.347(3) . ?
N7 C2 1.370(3) . ?
N7 C4 1.455(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.349(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
