#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304223.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_4304223
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                92.9470(10)
_cell_angle_beta                 102.0200(10)
_cell_angle_gamma                100.4300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5768(2)
_cell_length_b                   12.3122(2)
_cell_length_c                   14.2588(2)
_cell_measurement_reflns_used    8925
_cell_measurement_temperature    224(2)
_cell_measurement_theta_max      31.2687
_cell_measurement_theta_min      2.7270
_cell_volume                     1946.58(5)
_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      224(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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       16
_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       -20
_diffrn_reflns_number            66060
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.8327
_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    1.455
_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          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         .432
_refine_diff_density_min         -.281
_refine_diff_density_rms         .054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0392
_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)+(0.0557P)²+0.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                9903
_reflns_number_total             12320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file008.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33h_224'
_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               4304223
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 0.378200(16) 0.120024(14) 0.251063(12) 0.02412(6) Uani 1 1 d . A .
N1 N 0.40997(10) 0.15745(9) 0.12257(8) 0.0267(2) Uani 1 1 d . . .
N2 N 0.24133(10) -0.00227(9) 0.18633(8) 0.0270(2) Uani 1 1 d . . .
N3 N 0.33697(10) 0.09111(9) 0.37920(8) 0.0277(2) Uani 1 1 d . . .
N4 N 0.50810(10) 0.24942(9) 0.31547(8) 0.0267(2) Uani 1 1 d . . .
C(M1 C 0.25815(12) 0.01036(11) 0.01731(9) 0.0277(2) Uani 1 1 d . . .
C(M2 C 0.17179(12) -0.07140(11) 0.32880(10) 0.0305(3) Uani 1 1 d . . .
C(M3 C 0.48872(13) 0.23829(11) 0.48409(9) 0.0293(3) Uani 1 1 d . . .
C(M4 C 0.57907(12) 0.31711(11) 0.17380(10) 0.0291(3) Uani 1 1 d . . .
C(A1 C 0.49342(12) 0.24435(11) 0.10465(9) 0.0288(3) Uani 1 1 d . . .
C(A2 C 0.34934(12) 0.10532(11) 0.03380(9) 0.0285(3) Uani 1 1 d . . .
C(A3 C 0.21194(12) -0.04074(11) 0.09040(9) 0.0275(2) Uani 1 1 d . . .
C(A4 C 0.17305(12) -0.07746(11) 0.23101(10) 0.0292(3) Uani 1 1 d . . .
C(A5 C 0.24760(13) 0.00960(11) 0.39684(10) 0.0310(3) Uani 1 1 d . . .
C(A6 C 0.39167(13) 0.14865(11) 0.46714(9) 0.0303(3) Uani 1 1 d . . .
C(A7 C 0.54394(12) 0.28204(11) 0.41243(9) 0.0282(2) Uani 1 1 d . . .
C(A8 C 0.58602(12) 0.31651(11) 0.27253(10) 0.0281(2) Uani 1 1 d . . .
C(B1 C 0.48156(14) 0.24872(13) 0.00249(10) 0.0367(3) Uani 1 1 d . . .
H(B1 H 0.5268 0.3012 -0.0281 0.044 Uiso 1 1 calc R . .
C(B2 C 0.39286(14) 0.16281(12) -0.04117(10) 0.0357(3) Uani 1 1 d . . .
H(B2 H 0.3650 0.1442 -0.1079 0.043 Uiso 1 1 calc R . .
C(B3 C 0.12452(13) -0.14329(11) 0.07530(10) 0.0332(3) Uani 1 1 d . . .
H(B3 H 0.0907 -0.1864 0.0164 0.040 Uiso 1 1 calc R . .
C(B4 C 0.10054(14) -0.16558(12) 0.16173(11) 0.0349(3) Uani 1 1 d . . .
H(B4 H 0.0467 -0.2270 0.1743 0.042 Uiso 1 1 calc R . .
C(B5 C 0.24447(16) 0.01864(14) 0.49757(11) 0.0420(4) Uani 1 1 d . . .
H(B5 H 0.1908 -0.0263 0.5274 0.050 Uiso 1 1 calc R . .
C(B6 C 0.33337(15) 0.10406(14) 0.54071(11) 0.0410(3) Uani 1 1 d . . .
H(B6 H 0.3535 0.1297 0.6064 0.049 Uiso 1 1 calc R . .
C(B7 C 0.64893(13) 0.36988(12) 0.43049(10) 0.0342(3) Uani 1 1 d . . .
H(B7 H 0.6910 0.4062 0.4908 0.041 Uiso 1 1 calc R . .
C(B8 C 0.67556(13) 0.39022(12) 0.34440(10) 0.0348(3) Uani 1 1 d . . .
H(B8 H 0.7402 0.4426 0.3335 0.042 Uiso 1 1 calc R . .
F10 F 0.06511(12) -0.17116(11) -0.36375(8) 0.0669(3) Uani 1 1 d . . .
C11 C 0.20678(12) -0.03813(11) -0.08420(9) 0.0278(2) Uani 1 1 d . . .
C12 C 0.28044(13) -0.07284(12) -0.14080(10) 0.0326(3) Uani 1 1 d . . .
H12 H 0.3632 -0.0661 -0.1145 0.039 Uiso 1 1 calc R . .
C13 C 0.23340(15) -0.11713(13) -0.23540(11) 0.0389(3) Uani 1 1 d . . .
H13 H 0.2833 -0.1394 -0.2738 0.047 Uiso 1 1 calc R . .
C14 C 0.11208(16) -0.12758(13) -0.27132(11) 0.0407(3) Uani 1 1 d . . .
C15 C 0.03611(14) -0.09510(14) -0.21811(11) 0.0408(3) Uani 1 1 d . . .
H15 H -0.0468 -0.1037 -0.2447 0.049 Uiso 1 1 calc R . .
C16 C 0.08437(13) -0.04955(13) -0.12459(11) 0.0347(3) Uani 1 1 d . . .
H16 H 0.0337 -0.0258 -0.0875 0.042 Uiso 1 1 calc R . .
F20 F -0.15165(14) -0.39846(12) 0.45381(10) 0.0861(5) Uani 1 1 d . . .
C21 C 0.08534(14) -0.15878(12) 0.36230(10) 0.0350(3) Uani 1 1 d . . .
C22 C 0.12743(17) -0.23465(14) 0.42240(12) 0.0443(4) Uani 1 1 d . . .
H22 H 0.2108 -0.2305 0.4429 0.053 Uiso 1 1 calc R . .
C23 C 0.0477(2) -0.31716(15) 0.45286(13) 0.0527(5) Uani 1 1 d . . .
H23 H 0.0761 -0.3693 0.4930 0.063 Uiso 1 1 calc R . .
C24 C -0.07242(19) -0.31993(16) 0.42281(13) 0.0554(5) Uani 1 1 d . . .
C25 C -0.11840(19) -0.2475(2) 0.36310(16) 0.0623(6) Uani 1 1 d . . .
H25 H -0.2020 -0.2527 0.3432 0.075 Uiso 1 1 calc R . .
C26 C -0.03834(17) -0.16597(17) 0.33243(15) 0.0524(4) Uani 1 1 d . . .
H26 H -0.0681 -0.1153 0.2912 0.063 Uiso 1 1 calc R . .
F30 F 0.65425(14) 0.43598(11) 0.86337(8) 0.0709(4) Uani 1 1 d . . .
C31 C 0.53547(13) 0.29144(11) 0.58532(10) 0.0300(3) Uani 1 1 d . . .
C32 C 0.52101(16) 0.39856(13) 0.60906(11) 0.0397(3) Uani 1 1 d . . .
H32 H 0.4821 0.4375 0.5611 0.048 Uiso 1 1 calc R . .
C33 C 0.56313(18) 0.44880(14) 0.70234(12) 0.0463(4) Uani 1 1 d . . .
H33 H 0.5549 0.5217 0.7179 0.056 Uiso 1 1 calc R . .
C34 C 0.61680(16) 0.38940(15) 0.77084(11) 0.0443(4) Uani 1 1 d . . .
C35 C 0.63327(16) 0.28392(15) 0.75107(11) 0.0429(4) Uani 1 1 d . . .
H35 H 0.6714 0.2455 0.7998 0.051 Uiso 1 1 calc R . .
C36 C 0.59226(14) 0.23531(13) 0.65719(11) 0.0362(3) Uani 1 1 d . . .
H36 H 0.6032 0.1632 0.6422 0.043 Uiso 1 1 calc R . .
F40 F 0.92550(12) 0.62109(11) 0.04895(9) 0.0718(4) Uani 1 1 d . . .
C41 C 0.67033(13) 0.39917(12) 0.13973(10) 0.0322(3) Uani 1 1 d . . .
C42 C 0.6734(2) 0.51165(14) 0.15077(15) 0.0547(5) Uani 1 1 d . . .
H42 H 0.6166 0.5380 0.1797 0.066 Uiso 1 1 calc R . .
C43 C 0.7598(2) 0.58686(16) 0.11963(17) 0.0644(6) Uani 1 1 d . . .
H43 H 0.7616 0.6635 0.1271 0.077 Uiso 1 1 calc R . .
C44 C 0.84036(16) 0.54743(15) 0.07864(11) 0.0479(4) Uani 1 1 d . . .
C45 C 0.84111(16) 0.43680(17) 0.06484(14) 0.0500(4) Uani 1 1 d . . .
H45 H 0.8979 0.4119 0.0350 0.060 Uiso 1 1 calc R . .
C46 C 0.75503(15) 0.36241(14) 0.09647(13) 0.0445(4) Uani 1 1 d . . .
H46 H 0.7541 0.2860 0.0884 0.053 Uiso 1 1 calc R . .
N5 N 0.47444(11) 0.02519(10) 0.25727(9) 0.0329(2) Uani 1 1 d . . .
O1 O 0.49108(12) -0.04840(10) 0.20871(10) 0.0491(4) Uani 0.945(3) 1 d P A 1
O1A O 0.560(2) 0.0274(18) 0.3356(18) 0.0491(4) Uani 0.055(3) 1 d P A 2
N6 N 0.25697(10) 0.23770(10) 0.23380(8) 0.0303(2) Uani 1 1 d . . .
N7 N 0.15425(14) 0.36391(12) 0.26508(10) 0.0436(3) Uani 1 1 d . . .
C1 C 0.22332(15) 0.29310(13) 0.30174(11) 0.0374(3) Uani 1 1 d . A .
H1A H 0.2451 0.2840 0.3677 0.045 Uiso 1 1 calc R . .
C2 C 0.14306(18) 0.35384(17) 0.16782(12) 0.0500(4) Uani 1 1 d . A .
H2A H 0.0999 0.3930 0.1226 0.060 Uiso 1 1 calc R . .
C3 C 0.20634(16) 0.27629(15) 0.14938(11) 0.0432(4) Uani 1 1 d . A .
H3A H 0.2145 0.2523 0.0879 0.052 Uiso 1 1 calc R . .
C4 C 0.1022(3) 0.4401(2) 0.31745(17) 0.0787(8) Uani 1 1 d . A .
H4A H 0.1237 0.4319 0.3858 0.118 Uiso 1 1 calc R . .
H4B H 0.0152 0.4234 0.2956 0.118 Uiso 1 1 calc R . .
H4C H 0.1329 0.5157 0.3058 0.118 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 89.99(5) . . ?
N5 Fe1 N2 88.78(5) . . ?
N1 Fe1 N2 90.10(4) . . ?
N5 Fe1 N4 94.89(5) . . ?
N1 Fe1 N4 89.93(4) . . ?
N2 Fe1 N4 176.33(5) . . ?
N5 Fe1 N3 94.68(5) . . ?
N1 Fe1 N3 175.33(5) . . ?
N2 Fe1 N3 89.86(4) . . ?
N4 Fe1 N3 89.80(4) . . ?
N5 Fe1 N6 176.50(5) . . ?
N1 Fe1 N6 86.74(5) . . ?
N2 Fe1 N6 89.99(4) . . ?
N4 Fe1 N6 86.35(4) . . ?
N3 Fe1 N6 88.59(5) . . ?
C(A2 N1 C(A1 105.76(11) . . ?
C(A2 N1 Fe1 127.21(9) . . ?
C(A1 N1 Fe1 126.96(9) . . ?
C(A3 N2 C(A4 105.89(10) . . ?
C(A3 N2 Fe1 126.54(9) . . ?
C(A4 N2 Fe1 126.54(9) . . ?
C(A6 N3 C(A5 105.63(11) . . ?
C(A6 N3 Fe1 127.28(9) . . ?
C(A5 N3 Fe1 127.08(9) . . ?
C(A8 N4 C(A7 106.04(10) . . ?
C(A8 N4 Fe1 126.83(9) . . ?
C(A7 N4 Fe1 126.89(9) . . ?
C(A3 C(M1 C(A2 123.59(12) . . ?
C(A3 C(M1 C11 118.30(11) . . ?
C(A2 C(M1 C11 118.12(11) . . ?
C(A5 C(M2 C(A4 123.73(12) . . ?
C(A5 C(M2 C21 118.39(12) . . ?
C(A4 C(M2 C21 117.86(12) . . ?
C(A7 C(M3 C(A6 123.91(12) . . ?
C(A7 C(M3 C31 118.12(12) . . ?
C(A6 C(M3 C31 117.96(12) . . ?
C(A1 C(M4 C(A8 123.75(12) . . ?
C(A1 C(M4 C41 117.84(12) . . ?
C(A8 C(M4 C41 118.40(12) . . ?
N1 C(A1 C(M4 125.98(12) . . ?
N1 C(A1 C(B1 110.07(11) . . ?
C(M4 C(A1 C(B1 123.93(12) . . ?
N1 C(A2 C(M1 125.65(12) . . ?
N1 C(A2 C(B2 110.14(11) . . ?
C(M1 C(A2 C(B2 124.21(12) . . ?
N2 C(A3 C(M1 125.99(11) . . ?
N2 C(A3 C(B3 109.87(11) . . ?
C(M1 C(A3 C(B3 124.15(12) . . ?
N2 C(A4 C(M2 126.20(12) . . ?
N2 C(A4 C(B4 110.08(12) . . ?
C(M2 C(A4 C(B4 123.72(12) . . ?
N3 C(A5 C(M2 125.69(12) . . ?
N3 C(A5 C(B5 110.15(12) . . ?
C(M2 C(A5 C(B5 124.15(12) . . ?
N3 C(A6 C(M3 125.71(12) . . ?
N3 C(A6 C(B6 110.18(12) . . ?
C(M3 C(A6 C(B6 124.11(13) . . ?
N4 C(A7 C(M3 126.14(12) . . ?
N4 C(A7 C(B7 109.78(11) . . ?
C(M3 C(A7 C(B7 124.07(12) . . ?
N4 C(A8 C(M4 125.86(12) . . ?
N4 C(A8 C(B8 110.11(12) . . ?
C(M4 C(A8 C(B8 124.00(12) . . ?
C(B2 C(B1 C(A1 106.94(12) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 107.04(12) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 107.10(12) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.05(12) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.87(13) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.15(13) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.11(12) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.91(12) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C16 C11 C12 118.48(12) . . ?
C16 C11 C(M1 120.82(12) . . ?
C12 C11 C(M1 120.70(12) . . ?
C13 C12 C11 120.96(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.20(14) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
F10 C14 C13 118.64(15) . . ?
F10 C14 C15 118.53(15) . . ?
C13 C14 C15 122.83(14) . . ?
C14 C15 C16 118.38(14) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 121.14(14) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C21 C26 118.93(15) . . ?
C22 C21 C(M2 120.46(14) . . ?
C26 C21 C(M2 120.60(15) . . ?
C21 C22 C23 120.88(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.05(19) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 F20 118.8(2) . . ?
C23 C24 C25 123.29(16) . . ?
F20 C24 C25 117.9(2) . . ?
C24 C25 C26 118.33(19) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 118.53(13) . . ?
C36 C31 C(M3 121.18(13) . . ?
C32 C31 C(M3 120.29(13) . . ?
C33 C32 C31 121.08(15) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.14(15) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
F30 C34 C33 118.78(16) . . ?
F30 C34 C35 118.26(16) . . ?
C33 C34 C35 122.96(15) . . ?
C34 C35 C36 118.27(15) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C31 C36 C35 121.01(14) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 C46 118.40(14) . . ?
C42 C41 C(M4 121.63(14) . . ?
C46 C41 C(M4 119.97(13) . . ?
C41 C42 C43 120.87(18) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 118.61(18) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 F40 118.61(18) . . ?
C43 C44 C45 123.24(15) . . ?
F40 C44 C45 118.15(18) . . ?
C44 C45 C46 117.76(17) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 121.11(16) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O1 N5 O1A 100.8(9) . . ?
O1 N5 Fe1 138.95(12) . . ?
O1A N5 Fe1 120.2(9) . . ?
C1 N6 C3 104.99(13) . . ?
C1 N6 Fe1 128.00(10) . . ?
C3 N6 Fe1 126.85(10) . . ?
C1 N7 C2 107.08(13) . . ?
C1 N7 C4 127.57(15) . . ?
C2 N7 C4 125.34(16) . . ?
N6 C1 N7 111.69(13) . . ?
N6 C1 H1A 124.2 . . ?
N7 C1 H1A 124.2 . . ?
C3 C2 N7 106.31(15) . . ?
C3 C2 H2A 126.8 . . ?
N7 C2 H2A 126.8 . . ?
C2 C3 N6 109.93(14) . . ?
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 1.7473(12) . ?
Fe1 N1 2.0026(11) . ?
Fe1 N2 2.0035(11) . ?
Fe1 N4 2.0124(11) . ?
Fe1 N3 2.0153(11) . ?
Fe1 N6 2.1814(12) . ?
N1 C(A2 1.3748(16) . ?
N1 C(A1 1.3784(16) . ?
N2 C(A3 1.3757(16) . ?
N2 C(A4 1.3759(16) . ?
N3 C(A6 1.3750(17) . ?
N3 C(A5 1.3781(16) . ?
N4 C(A8 1.3723(16) . ?
N4 C(A7 1.3743(16) . ?
C(M1 C(A3 1.3950(18) . ?
C(M1 C(A2 1.3994(17) . ?
C(M1 C11 1.4930(17) . ?
C(M2 C(A5 1.3911(19) . ?
C(M2 C(A4 1.3958(19) . ?
C(M2 C21 1.4998(18) . ?
C(M3 C(A7 1.3952(19) . ?
C(M3 C(A6 1.3962(19) . ?
C(M3 C31 1.5014(18) . ?
C(M4 C(A1 1.3922(18) . ?
C(M4 C(A8 1.3936(19) . ?
C(M4 C41 1.5003(18) . ?
C(A1 C(B1 1.4391(19) . ?
C(A2 C(B2 1.4389(19) . ?
C(A3 C(B3 1.4434(17) . ?
C(A4 C(B4 1.4394(18) . ?
C(A5 C(B5 1.4434(19) . ?
C(A6 C(B6 1.4413(19) . ?
C(A7 C(B7 1.4416(18) . ?
C(A8 C(B8 1.4386(18) . ?
C(B1 C(B2 1.354(2) . ?
C(B1 H(B1 0.9400 . ?
C(B2 H(B2 0.9400 . ?
C(B3 C(B4 1.349(2) . ?
C(B3 H(B3 0.9400 . ?
C(B4 H(B4 0.9400 . ?
C(B5 C(B6 1.350(2) . ?
C(B5 H(B5 0.9400 . ?
C(B6 H(B6 0.9400 . ?
C(B7 C(B8 1.351(2) . ?
C(B7 H(B7 0.9400 . ?
C(B8 H(B8 0.9400 . ?
F10 C14 1.3578(17) . ?
C11 C16 1.393(2) . ?
C11 C12 1.3943(19) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.371(2) . ?
C13 H13 0.9400 . ?
C14 C15 1.372(2) . ?
C15 C16 1.380(2) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
F20 C24 1.3650(19) . ?
C21 C22 1.385(2) . ?
C21 C26 1.391(2) . ?
C22 C23 1.395(2) . ?
C22 H22 0.9400 . ?
C23 C24 1.361(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.365(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
F30 C34 1.3608(18) . ?
C31 C36 1.384(2) . ?
C31 C32 1.393(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.364(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.370(3) . ?
C35 C36 1.388(2) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
F40 C44 1.3649(17) . ?
C41 C42 1.379(2) . ?
C41 C46 1.389(2) . ?
C42 C43 1.395(2) . ?
C42 H42 0.9400 . ?
C43 C44 1.345(3) . ?
C43 H43 0.9400 . ?
C44 C45 1.368(3) . ?
C45 C46 1.391(2) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
N5 O1 1.1798(17) . ?
N5 O1A 1.33(3) . ?
N6 C1 1.3194(18) . ?
N6 C3 1.3726(19) . ?
N7 C1 1.341(2) . ?
N7 C2 1.363(2) . ?
N7 C4 1.456(2) . ?
C1 H1A 0.9400 . ?
C2 C3 1.351(2) . ?
C2 H2A 0.9400 . ?
C3 H3A 0.9400 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
