#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304225.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_4304225
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                93.3910(10)
_cell_angle_beta                 101.3960(10)
_cell_angle_gamma                101.0500(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6818(2)
_cell_length_b                   12.4161(2)
_cell_length_c                   14.2276(2)
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4390
_cell_measurement_theta_min      2.3396
_cell_volume                     1975.30(6)
_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      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0175
_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            86268
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8348
_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    1.434
_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         .496
_refine_diff_density_min         -.292
_refine_diff_density_rms         .051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0435
_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)+(0.0666P)²+0.6129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                9838
_reflns_number_total             12497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file010.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic(ns33h_293'
_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_original_cell_volume        1975.30(5)
_cod_database_code               4304225
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 0.378347(17) 0.119243(15) 0.249937(14) 0.03377(7) Uani 1 1 d . A .
N1 N 0.41061(11) 0.15626(10) 0.12107(9) 0.0369(2) Uani 1 1 d . . .
N2 N 0.24298(11) -0.00355(10) 0.18517(9) 0.0378(2) Uani 1 1 d . . .
N3 N 0.33642(12) 0.09069(10) 0.37815(9) 0.0388(3) Uani 1 1 d . . .
N4 N 0.50675(11) 0.24887(10) 0.31435(9) 0.0371(2) Uani 1 1 d . . .
C(M1 C 0.25922(14) 0.00972(12) 0.01572(11) 0.0385(3) Uani 1 1 d . . .
C(M2 C 0.17377(14) -0.07300(13) 0.32781(12) 0.0424(3) Uani 1 1 d . . .
C(M3 C 0.48633(15) 0.23849(13) 0.48301(11) 0.0409(3) Uani 1 1 d . . .
C(M4 C 0.57828(14) 0.31583(12) 0.17241(11) 0.0398(3) Uani 1 1 d . . .
C(A1 C 0.49413(14) 0.24249(12) 0.10328(11) 0.0400(3) Uani 1 1 d . . .
C(A2 C 0.35062(14) 0.10375(12) 0.03220(11) 0.0396(3) Uani 1 1 d . . .
C(A3 C 0.21292(14) -0.04154(12) 0.08878(11) 0.0387(3) Uani 1 1 d . . .
C(A4 C 0.17536(14) -0.07896(12) 0.22991(11) 0.0407(3) Uani 1 1 d . . .
C(A5 C 0.24754(15) 0.00901(13) 0.39559(11) 0.0435(3) Uani 1 1 d . . .
C(A6 C 0.38992(15) 0.14929(13) 0.46604(11) 0.0430(3) Uani 1 1 d . . .
C(A7 C 0.54206(14) 0.28203(12) 0.41147(11) 0.0395(3) Uani 1 1 d . . .
C(A8 C 0.58439(14) 0.31593(12) 0.27109(11) 0.0390(3) Uani 1 1 d . . .
C(B1 C 0.48396(17) 0.24561(15) 0.00118(12) 0.0516(4) Uani 1 1 d . . .
H(B1 H 0.5297 0.2966 -0.0291 0.062 Uiso 1 1 calc R . .
C(B2 C 0.39544(17) 0.16035(15) -0.04254(12) 0.0502(4) Uani 1 1 d . . .
H(B2 H 0.3685 0.1418 -0.1086 0.060 Uiso 1 1 calc R . .
C(B3 C 0.12633(16) -0.14369(13) 0.07352(12) 0.0468(4) Uani 1 1 d . . .
H(B3 H 0.0925 -0.1859 0.0149 0.056 Uiso 1 1 calc R . .
C(B4 C 0.10335(16) -0.16671(13) 0.16026(12) 0.0492(4) Uani 1 1 d . . .
H(B4 H 0.0508 -0.2279 0.1727 0.059 Uiso 1 1 calc R . .
C(B5 C 0.24359(19) 0.01906(17) 0.49613(13) 0.0603(5) Uani 1 1 d . . .
H(B5 H 0.1907 -0.0254 0.5258 0.072 Uiso 1 1 calc R . .
C(B6 C 0.33095(19) 0.10502(16) 0.53919(13) 0.0586(5) Uani 1 1 d . . .
H(B6 H 0.3497 0.1309 0.6042 0.070 Uiso 1 1 calc R . .
C(B7 C 0.64584(16) 0.36960(14) 0.42907(12) 0.0479(4) Uani 1 1 d . . .
H(B7 H 0.6872 0.4056 0.4888 0.057 Uiso 1 1 calc R . .
C(B8 C 0.67243(16) 0.39019(14) 0.34270(12) 0.0485(4) Uani 1 1 d . . .
H(B8 H 0.7357 0.4425 0.3318 0.058 Uiso 1 1 calc R . .
F10 F 0.06089(15) -0.16849(14) -0.36575(9) 0.0928(5) Uani 1 1 d . . .
C11 C 0.20668(14) -0.03810(12) -0.08612(11) 0.0386(3) Uani 1 1 d . . .
C12 C 0.27696(15) -0.07555(14) -0.14382(12) 0.0458(3) Uani 1 1 d . . .
H12 H 0.3577 -0.0713 -0.1187 0.055 Uiso 1 1 calc R . .
C13 C 0.22830(19) -0.11916(16) -0.23825(13) 0.0547(4) Uani 1 1 d . . .
H13 H 0.2755 -0.1437 -0.2770 0.066 Uiso 1 1 calc R . .
C14 C 0.10929(19) -0.12540(16) -0.27325(13) 0.0566(4) Uani 1 1 d . . .
C15 C 0.03670(18) -0.09022(17) -0.21898(14) 0.0573(4) Uani 1 1 d . . .
H15 H -0.0442 -0.0962 -0.2445 0.069 Uiso 1 1 calc R . .
C16 C 0.08640(16) -0.04561(15) -0.12525(13) 0.0492(4) Uani 1 1 d . . .
H16 H 0.0385 -0.0201 -0.0877 0.059 Uiso 1 1 calc R . .
F20 F -0.14572(18) -0.40200(15) 0.45260(12) 0.1226(8) Uani 1 1 d . . .
C21 C 0.08828(17) -0.16056(14) 0.36178(12) 0.0493(4) Uani 1 1 d . . .
C22 C 0.1303(2) -0.23581(17) 0.42031(15) 0.0631(5) Uani 1 1 d . . .
H22 H 0.2122 -0.2309 0.4397 0.076 Uiso 1 1 calc R . .
C23 C 0.0514(3) -0.31881(18) 0.45047(17) 0.0753(7) Uani 1 1 d . . .
H23 H 0.0794 -0.3701 0.4891 0.090 Uiso 1 1 calc R . .
C24 C -0.0668(3) -0.3228(2) 0.42214(15) 0.0778(8) Uani 1 1 d . . .
C25 C -0.1123(2) -0.2523(3) 0.3643(2) 0.0940(9) Uani 1 1 d . . .
H25 H -0.1944 -0.2587 0.3454 0.113 Uiso 1 1 calc R . .
C26 C -0.0333(2) -0.1695(2) 0.3335(2) 0.0788(7) Uani 1 1 d . . .
H26 H -0.0629 -0.1201 0.2936 0.095 Uiso 1 1 calc R . .
F30 F 0.65402(17) 0.43551(14) 0.86294(9) 0.0980(5) Uani 1 1 d . . .
C31 C 0.53285(15) 0.29159(13) 0.58458(11) 0.0422(3) Uani 1 1 d . . .
C32 C 0.5199(2) 0.39772(15) 0.60953(13) 0.0554(4) Uani 1 1 d . . .
H32 H 0.4823 0.4361 0.5628 0.066 Uiso 1 1 calc R . .
C33 C 0.5622(2) 0.44726(17) 0.70278(15) 0.0646(5) Uani 1 1 d . . .
H33 H 0.5546 0.5188 0.7190 0.078 Uiso 1 1 calc R . .
C34 C 0.6154(2) 0.38887(18) 0.77044(13) 0.0625(5) Uani 1 1 d . . .
C35 C 0.63017(19) 0.28463(18) 0.74951(13) 0.0598(5) Uani 1 1 d . . .
H35 H 0.6672 0.2469 0.7971 0.072 Uiso 1 1 calc R . .
C36 C 0.58870(17) 0.23594(15) 0.65538(12) 0.0506(4) Uani 1 1 d . . .
H36 H 0.5986 0.1650 0.6398 0.061 Uiso 1 1 calc R . .
F40 F 0.92134(16) 0.62279(14) 0.04867(11) 0.1079(7) Uani 1 1 d . . .
C41 C 0.66893(15) 0.39837(13) 0.13835(12) 0.0449(3) Uani 1 1 d . . .
C42 C 0.6673(3) 0.50811(19) 0.1435(2) 0.0893(9) Uani 1 1 d . . .
H42 H 0.6079 0.5329 0.1682 0.107 Uiso 1 1 calc R . .
C43 C 0.7529(3) 0.5839(2) 0.1124(2) 0.1025(11) Uani 1 1 d . . .
H43 H 0.7505 0.6585 0.1160 0.123 Uiso 1 1 calc R . .
C44 C 0.8372(2) 0.5482(2) 0.07793(14) 0.0705(7) Uani 1 1 d . . .
C45 C 0.8431(2) 0.4400(2) 0.0691(2) 0.0811(7) Uani 1 1 d . . .
H45 H 0.9025 0.4170 0.0430 0.097 Uiso 1 1 calc R . .
C46 C 0.7576(2) 0.36462(19) 0.10030(19) 0.0708(6) Uani 1 1 d . . .
H46 H 0.7602 0.2902 0.0954 0.085 Uiso 1 1 calc R . .
N5 N 0.47443(13) 0.02717(11) 0.25760(11) 0.0454(3) Uani 1 1 d . . .
O1 O 0.49064(18) -0.04814(15) 0.21012(16) 0.0723(5) Uani 0.840(3) 1 d P A 1
O1A O 0.5585(10) 0.0238(8) 0.3259(8) 0.0723(5) Uani 0.160(3) 1 d P A 2
N6 N 0.25728(12) 0.23476(11) 0.23321(10) 0.0422(3) Uani 1 1 d . . .
N7 N 0.15565(17) 0.35924(14) 0.26474(12) 0.0594(4) Uani 1 1 d . . .
C1 C 0.22416(17) 0.29002(15) 0.30117(12) 0.0510(4) Uani 1 1 d . A .
H1A H 0.2456 0.2821 0.3665 0.061 Uiso 1 1 calc R . .
C2 C 0.1442(2) 0.3478(2) 0.16781(15) 0.0695(6) Uani 1 1 d . A .
H2A H 0.1016 0.3851 0.1231 0.083 Uiso 1 1 calc R . .
C3 C 0.20704(19) 0.27163(19) 0.14908(13) 0.0600(5) Uani 1 1 d . A .
H3A H 0.2151 0.2476 0.0880 0.072 Uiso 1 1 calc R . .
C4 C 0.1038(3) 0.4347(3) 0.3180(2) 0.1063(12) Uani 1 1 d . A .
H4A H 0.1269 0.4289 0.3858 0.159 Uiso 1 1 calc R . .
H4B H 0.0184 0.4159 0.2983 0.159 Uiso 1 1 calc R . .
H4C H 0.1321 0.5089 0.3048 0.159 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 N2 89.43(6) . . ?
N5 Fe1 N1 90.77(6) . . ?
N2 Fe1 N1 90.03(5) . . ?
N5 Fe1 N4 94.22(6) . . ?
N2 Fe1 N4 176.35(5) . . ?
N1 Fe1 N4 89.98(5) . . ?
N5 Fe1 N3 94.00(6) . . ?
N2 Fe1 N3 89.87(5) . . ?
N1 Fe1 N3 175.22(5) . . ?
N4 Fe1 N3 89.82(5) . . ?
N5 Fe1 N6 177.38(6) . . ?
N2 Fe1 N6 89.80(5) . . ?
N1 Fe1 N6 86.72(5) . . ?
N4 Fe1 N6 86.56(5) . . ?
N3 Fe1 N6 88.50(5) . . ?
C(A1 N1 C(A2 105.86(12) . . ?
C(A1 N1 Fe1 126.90(10) . . ?
C(A2 N1 Fe1 127.19(10) . . ?
C(A4 N2 C(A3 105.82(12) . . ?
C(A4 N2 Fe1 126.48(10) . . ?
C(A3 N2 Fe1 126.79(10) . . ?
C(A6 N3 C(A5 105.94(12) . . ?
C(A6 N3 Fe1 127.09(10) . . ?
C(A5 N3 Fe1 126.97(10) . . ?
C(A8 N4 C(A7 106.02(12) . . ?
C(A8 N4 Fe1 126.70(10) . . ?
C(A7 N4 Fe1 127.03(10) . . ?
C(A3 C(M1 C(A2 123.77(14) . . ?
C(A3 C(M1 C11 118.00(13) . . ?
C(A2 C(M1 C11 118.22(13) . . ?
C(A5 C(M2 C(A4 123.62(14) . . ?
C(A5 C(M2 C21 118.25(14) . . ?
C(A4 C(M2 C21 118.12(14) . . ?
C(A6 C(M3 C(A7 124.03(14) . . ?
C(A6 C(M3 C31 118.01(13) . . ?
C(A7 C(M3 C31 117.96(14) . . ?
C(A1 C(M4 C(A8 123.84(13) . . ?
C(A1 C(M4 C41 117.86(13) . . ?
C(A8 C(M4 C41 118.29(13) . . ?
N1 C(A1 C(M4 126.02(13) . . ?
N1 C(A1 C(B1 110.03(13) . . ?
C(M4 C(A1 C(B1 123.94(14) . . ?
N1 C(A2 C(M1 125.68(13) . . ?
N1 C(A2 C(B2 109.94(13) . . ?
C(M1 C(A2 C(B2 124.38(14) . . ?
N2 C(A3 C(M1 125.81(13) . . ?
N2 C(A3 C(B3 109.97(13) . . ?
C(M1 C(A3 C(B3 124.22(14) . . ?
N2 C(A4 C(M2 126.25(14) . . ?
N2 C(A4 C(B4 109.96(13) . . ?
C(M2 C(A4 C(B4 123.79(14) . . ?
N3 C(A5 C(M2 125.83(14) . . ?
N3 C(A5 C(B5 109.82(14) . . ?
C(M2 C(A5 C(B5 124.34(14) . . ?
N3 C(A6 C(M3 125.86(14) . . ?
N3 C(A6 C(B6 109.81(14) . . ?
C(M3 C(A6 C(B6 124.32(15) . . ?
N4 C(A7 C(M3 125.87(14) . . ?
N4 C(A7 C(B7 109.73(13) . . ?
C(M3 C(A7 C(B7 124.40(14) . . ?
N4 C(A8 C(M4 125.95(13) . . ?
N4 C(A8 C(B8 110.04(13) . . ?
C(M4 C(A8 C(B8 123.99(14) . . ?
C(B2 C(B1 C(A1 107.01(14) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 107.14(14) . . ?
C(B1 C(B2 H(B2 126.4 . . ?
C(A2 C(B2 H(B2 126.4 . . ?
C(B4 C(B3 C(A3 107.08(14) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.16(13) . . ?
C(B3 C(B4 H(B4 126.4 . . ?
C(A4 C(B4 H(B4 126.4 . . ?
C(B6 C(B5 C(A5 107.10(15) . . ?
C(B6 C(B5 H(B5 126.4 . . ?
C(A5 C(B5 H(B5 126.4 . . ?
C(B5 C(B6 C(A6 107.30(15) . . ?
C(B5 C(B6 H(B6 126.3 . . ?
C(A6 C(B6 H(B6 126.3 . . ?
C(B8 C(B7 C(A7 107.30(14) . . ?
C(B8 C(B7 H(B7 126.3 . . ?
C(A7 C(B7 H(B7 126.3 . . ?
C(B7 C(B8 C(A8 106.88(14) . . ?
C(B7 C(B8 H(B8 126.6 . . ?
C(A8 C(B8 H(B8 126.6 . . ?
C16 C11 C12 118.52(15) . . ?
C16 C11 C(M1 120.58(14) . . ?
C12 C11 C(M1 120.90(14) . . ?
C13 C12 C11 120.81(17) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 118.47(16) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
F10 C14 C13 118.77(18) . . ?
F10 C14 C15 118.51(19) . . ?
C13 C14 C15 122.72(17) . . ?
C14 C15 C16 118.35(18) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 121.13(16) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 118.72(18) . . ?
C26 C21 C(M2 120.90(18) . . ?
C22 C21 C(M2 120.36(17) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C23 123.32(19) . . ?
C25 C24 F20 117.4(3) . . ?
C23 C24 F20 119.2(3) . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 120.5(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C36 C31 C32 118.49(15) . . ?
C36 C31 C(M3 120.96(15) . . ?
C32 C31 C(M3 120.54(15) . . ?
C33 C32 C31 121.01(18) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.49(19) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
F30 C34 C35 118.32(19) . . ?
F30 C34 C33 119.0(2) . . ?
C35 C34 C33 122.68(18) . . ?
C34 C35 C36 118.46(18) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 120.86(17) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C46 117.68(18) . . ?
C42 C41 C(M4 122.01(17) . . ?
C46 C41 C(M4 120.31(16) . . ?
C41 C42 C43 121.3(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 122.92(19) . . ?
C43 C44 F40 118.7(2) . . ?
C45 C44 F40 118.3(2) . . ?
C44 C45 C46 117.9(2) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 121.2(2) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O1 N5 O1A 94.1(4) . . ?
O1 N5 Fe1 138.77(16) . . ?
O1A N5 Fe1 127.1(4) . . ?
C1 N6 C3 104.87(15) . . ?
C1 N6 Fe1 128.03(12) . . ?
C3 N6 Fe1 126.92(11) . . ?
C1 N7 C2 107.08(16) . . ?
C1 N7 C4 127.35(19) . . ?
C2 N7 C4 125.57(19) . . ?
N6 C1 N7 111.71(15) . . ?
N6 C1 H1A 124.1 . . ?
N7 C1 H1A 124.1 . . ?
C3 C2 N7 106.31(18) . . ?
C3 C2 H2A 126.8 . . ?
N7 C2 H2A 126.8 . . ?
C2 C3 N6 110.03(17) . . ?
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 1.7427(14) . ?
Fe1 N2 2.0020(12) . ?
Fe1 N1 2.0054(12) . ?
Fe1 N4 2.0092(12) . ?
Fe1 N3 2.0141(12) . ?
Fe1 N6 2.1906(14) . ?
N1 C(A1 1.3753(18) . ?
N1 C(A2 1.3755(19) . ?
N2 C(A4 1.3754(18) . ?
N2 C(A3 1.3770(19) . ?
N3 C(A6 1.3758(19) . ?
N3 C(A5 1.3769(19) . ?
N4 C(A8 1.3734(18) . ?
N4 C(A7 1.3753(19) . ?
C(M1 C(A3 1.395(2) . ?
C(M1 C(A2 1.396(2) . ?
C(M1 C11 1.495(2) . ?
C(M2 C(A5 1.389(2) . ?
C(M2 C(A4 1.394(2) . ?
C(M2 C21 1.500(2) . ?
C(M3 C(A6 1.391(2) . ?
C(M3 C(A7 1.394(2) . ?
C(M3 C31 1.503(2) . ?
C(M4 C(A1 1.390(2) . ?
C(M4 C(A8 1.392(2) . ?
C(M4 C41 1.501(2) . ?
C(A1 C(B1 1.437(2) . ?
C(A2 C(B2 1.437(2) . ?
C(A3 C(B3 1.438(2) . ?
C(A4 C(B4 1.438(2) . ?
C(A5 C(B5 1.439(2) . ?
C(A6 C(B6 1.437(2) . ?
C(A7 C(B7 1.434(2) . ?
C(A8 C(B8 1.434(2) . ?
C(B1 C(B2 1.351(2) . ?
C(B1 H(B1 0.9300 . ?
C(B2 H(B2 0.9300 . ?
C(B3 C(B4 1.349(2) . ?
C(B3 H(B3 0.9300 . ?
C(B4 H(B4 0.9300 . ?
C(B5 C(B6 1.347(3) . ?
C(B5 H(B5 0.9300 . ?
C(B6 H(B6 0.9300 . ?
C(B7 C(B8 1.353(2) . ?
C(B7 H(B7 0.9300 . ?
C(B8 H(B8 0.9300 . ?
F10 C14 1.358(2) . ?
C11 C16 1.388(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
F20 C24 1.365(2) . ?
C21 C26 1.378(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.350(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.347(4) . ?
C25 C26 1.397(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
F30 C34 1.359(2) . ?
C31 C36 1.383(2) . ?
C31 C32 1.388(2) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
F40 C44 1.362(2) . ?
C41 C42 1.364(3) . ?
C41 C46 1.379(3) . ?
C42 C43 1.394(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.319(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(4) . ?
C45 C46 1.392(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N5 O1 1.188(2) . ?
N5 O1A 1.246(12) . ?
N6 C1 1.314(2) . ?
N6 C3 1.370(2) . ?
N7 C1 1.342(2) . ?
N7 C2 1.355(3) . ?
N7 C4 1.460(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.348(3) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
