#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304222.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_4304222
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                92.9950(10)
_cell_angle_beta                 101.9920(10)
_cell_angle_gamma                100.3750(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5706(2)
_cell_length_b                   12.2965(2)
_cell_length_c                   14.2884(3)
_cell_measurement_reflns_used    8288
_cell_measurement_temperature    224(2)
_cell_measurement_theta_max      30.5091
_cell_measurement_theta_min      0.839200
_cell_volume                     1947.53(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      224(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .979
_diffrn_measured_fraction_theta_max .979
_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    0.0238
_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       0
_diffrn_reflns_number            14461
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.7774
_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    1.454
_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         .438
_refine_diff_density_min         -.260
_refine_diff_density_rms         .060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         14461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.6420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                11316
_reflns_number_total             14461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file007.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33e_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               4304222
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 0.377783(18) 0.120196(16) 0.250816(15) 0.02427(6) Uani 1 1 d . A .
N1 N 0.40973(11) 0.15761(10) 0.12259(9) 0.0268(2) Uani 1 1 d . . .
N2 N 0.24090(11) -0.00219(10) 0.18604(9) 0.0272(2) Uani 1 1 d . . .
N3 N 0.33661(11) 0.09105(10) 0.37880(9) 0.0281(3) Uani 1 1 d . . .
N4 N 0.50805(11) 0.24950(10) 0.31524(9) 0.0267(2) Uani 1 1 d . . .
C(M1 C 0.25785(13) 0.01033(12) 0.01737(11) 0.0280(3) Uani 1 1 d . . .
C(M2 C 0.17137(14) -0.07147(13) 0.32837(12) 0.0306(3) Uani 1 1 d . . .
C(M3 C 0.48846(14) 0.23830(13) 0.48353(11) 0.0289(3) Uani 1 1 d . . .
C(M4 C 0.57906(14) 0.31712(12) 0.17377(11) 0.0285(3) Uani 1 1 d . . .
C(A1 C 0.49311(14) 0.24451(12) 0.10482(11) 0.0290(3) Uani 1 1 d . . .
C(A2 C 0.34885(14) 0.10558(12) 0.03380(11) 0.0287(3) Uani 1 1 d . . .
C(A3 C 0.21156(13) -0.04091(12) 0.09048(11) 0.0282(3) Uani 1 1 d . . .
C(A4 C 0.17244(14) -0.07736(12) 0.23082(12) 0.0291(3) Uani 1 1 d . . .
C(A5 C 0.24689(14) 0.00979(13) 0.39642(12) 0.0314(3) Uani 1 1 d . . .
C(A6 C 0.39133(15) 0.14884(13) 0.46652(11) 0.0307(3) Uani 1 1 d . . .
C(A7 C 0.54386(14) 0.28191(12) 0.41219(11) 0.0284(3) Uani 1 1 d . . .
C(A8 C 0.58612(13) 0.31660(12) 0.27235(11) 0.0278(3) Uani 1 1 d . . .
C(B1 C 0.48116(16) 0.24912(15) 0.00290(12) 0.0375(4) Uani 1 1 d . . .
H(B1 H 0.5265 0.3017 -0.0275 0.045 Uiso 1 1 calc R . .
C(B2 C 0.39224(16) 0.16327(14) -0.04104(12) 0.0362(3) Uani 1 1 d . . .
H(B2 H 0.3643 0.1449 -0.1076 0.043 Uiso 1 1 calc R . .
C(B3 C 0.12440(15) -0.14365(13) 0.07524(12) 0.0334(3) Uani 1 1 d . . .
H(B3 H 0.0907 -0.1870 0.0165 0.040 Uiso 1 1 calc R . .
C(B4 C 0.10050(16) -0.16559(13) 0.16185(12) 0.0352(3) Uani 1 1 d . . .
H(B4 H 0.0468 -0.2271 0.1745 0.042 Uiso 1 1 calc R . .
C(B5 C 0.24352(18) 0.01901(16) 0.49671(13) 0.0426(4) Uani 1 1 d . . .
H(B5 H 0.1896 -0.0259 0.5264 0.051 Uiso 1 1 calc R . .
C(B6 C 0.33255(17) 0.10443(16) 0.53989(13) 0.0416(4) Uani 1 1 d . . .
H(B6 H 0.3525 0.1301 0.6054 0.050 Uiso 1 1 calc R . .
C(B7 C 0.64918(15) 0.36963(14) 0.43023(12) 0.0346(3) Uani 1 1 d . . .
H(B7 H 0.6914 0.4058 0.4904 0.042 Uiso 1 1 calc R . .
C(B8 C 0.67581(15) 0.39001(14) 0.34421(12) 0.0351(3) Uani 1 1 d . . .
H(B8 H 0.7406 0.4422 0.3334 0.042 Uiso 1 1 calc R . .
F10 F 0.06564(14) -0.17159(13) -0.36303(9) 0.0674(4) Uani 1 1 d . . .
C11 C 0.20670(13) -0.03814(12) -0.08399(11) 0.0273(3) Uani 1 1 d . . .
C12 C 0.28046(15) -0.07268(14) -0.14047(12) 0.0329(3) Uani 1 1 d . . .
H12 H 0.3632 -0.0658 -0.1141 0.040 Uiso 1 1 calc R . .
C13 C 0.23386(17) -0.11700(15) -0.23489(13) 0.0393(4) Uani 1 1 d . . .
H13 H 0.2840 -0.1390 -0.2732 0.047 Uiso 1 1 calc R . .
C14 C 0.11244(18) -0.12779(15) -0.27064(13) 0.0406(4) Uani 1 1 d . . .
C15 C 0.03604(16) -0.09538(16) -0.21773(14) 0.0412(4) Uani 1 1 d . . .
H15 H -0.0468 -0.1040 -0.2444 0.049 Uiso 1 1 calc R . .
C16 C 0.08412(15) -0.04981(15) -0.12429(13) 0.0351(3) Uani 1 1 d . . .
H16 H 0.0333 -0.0263 -0.0873 0.042 Uiso 1 1 calc R . .
F20 F -0.15244(17) -0.39772(14) 0.45369(11) 0.0881(6) Uani 1 1 d . . .
C21 C 0.08462(16) -0.15869(14) 0.36184(12) 0.0356(3) Uani 1 1 d . . .
C22 C 0.1268(2) -0.23433(16) 0.42218(14) 0.0448(4) Uani 1 1 d . . .
H22 H 0.2102 -0.2303 0.4428 0.054 Uiso 1 1 calc R . .
C23 C 0.0467(2) -0.31642(17) 0.45263(16) 0.0541(5) Uani 1 1 d . . .
H23 H 0.0750 -0.3683 0.4931 0.065 Uiso 1 1 calc R . .
C24 C -0.0732(2) -0.31950(18) 0.42247(15) 0.0575(6) Uani 1 1 d . . .
C25 C -0.1192(2) -0.2476(2) 0.36265(19) 0.0636(7) Uani 1 1 d . . .
H25 H -0.2029 -0.2529 0.3428 0.076 Uiso 1 1 calc R . .
C26 C -0.03909(19) -0.1658(2) 0.33157(17) 0.0531(5) Uani 1 1 d . . .
H26 H -0.0688 -0.1154 0.2901 0.064 Uiso 1 1 calc R . .
F30 F 0.65412(16) 0.43528(13) 0.86228(9) 0.0719(4) Uani 1 1 d . . .
C31 C 0.53575(14) 0.29141(13) 0.58474(11) 0.0304(3) Uani 1 1 d . . .
C32 C 0.52128(18) 0.39859(15) 0.60871(13) 0.0402(4) Uani 1 1 d . . .
H32 H 0.4824 0.4376 0.5609 0.048 Uiso 1 1 calc R . .
C33 C 0.5630(2) 0.44867(16) 0.70152(15) 0.0465(4) Uani 1 1 d . . .
H33 H 0.5548 0.5217 0.7172 0.056 Uiso 1 1 calc R . .
C34 C 0.61672(19) 0.38868(17) 0.76991(13) 0.0452(4) Uani 1 1 d . . .
C35 C 0.63331(18) 0.28353(17) 0.75025(13) 0.0437(4) Uani 1 1 d . . .
H35 H 0.6716 0.2451 0.7988 0.052 Uiso 1 1 calc R . .
C36 C 0.59207(16) 0.23479(14) 0.65629(13) 0.0372(3) Uani 1 1 d . . .
H36 H 0.6026 0.1624 0.6412 0.045 Uiso 1 1 calc R . .
F40 F 0.92524(14) 0.62082(13) 0.04858(10) 0.0711(5) Uani 1 1 d . . .
C41 C 0.67024(15) 0.39922(13) 0.13968(12) 0.0321(3) Uani 1 1 d . . .
C42 C 0.6738(2) 0.51213(17) 0.15119(18) 0.0543(5) Uani 1 1 d . . .
H42 H 0.6174 0.5387 0.1804 0.065 Uiso 1 1 calc R . .
C43 C 0.7602(3) 0.58716(18) 0.12000(19) 0.0630(7) Uani 1 1 d . . .
H43 H 0.7626 0.6640 0.1279 0.076 Uiso 1 1 calc R . .
C44 C 0.84012(19) 0.54728(17) 0.07829(13) 0.0475(5) Uani 1 1 d . . .
C45 C 0.84045(18) 0.43683(19) 0.06440(16) 0.0501(5) Uani 1 1 d . . .
H45 H 0.8970 0.4118 0.0343 0.060 Uiso 1 1 calc R . .
C46 C 0.75442(17) 0.36224(16) 0.09610(15) 0.0441(4) Uani 1 1 d . . .
H46 H 0.7534 0.2857 0.0879 0.053 Uiso 1 1 calc R . .
N5 N 0.47495(13) 0.02482(12) 0.25763(11) 0.0343(3) Uani 1 1 d . . .
O1 O 0.49095(15) -0.04887(12) 0.20847(13) 0.0506(4) Uani 0.934(3) 1 d P A 1
O1A O 0.562(2) 0.0300(17) 0.3345(18) 0.0506(4) Uani 0.066(3) 1 d P A 2
N6 N 0.25663(12) 0.23815(11) 0.23364(10) 0.0301(3) Uani 1 1 d . . .
N7 N 0.15380(16) 0.36455(14) 0.26525(12) 0.0443(4) Uani 1 1 d . . .
C1 C 0.22282(17) 0.29334(15) 0.30167(12) 0.0370(3) Uani 1 1 d . A .
H1 H 0.2444 0.2839 0.3675 0.044 Uiso 1 1 calc R . .
C2 C 0.1428(2) 0.3545(2) 0.16816(15) 0.0509(5) Uani 1 1 d . A .
H2 H 0.0995 0.3938 0.1231 0.061 Uiso 1 1 calc R . .
C3 C 0.20620(18) 0.27708(18) 0.14950(13) 0.0432(4) Uani 1 1 d . A .
H3 H 0.2146 0.2534 0.0881 0.052 Uiso 1 1 calc R . .
C4 C 0.1016(3) 0.4408(3) 0.31750(19) 0.0777(9) Uani 1 1 d . A .
H4A H 0.1243 0.4336 0.3858 0.116 Uiso 1 1 calc R . .
H4B H 0.0146 0.4233 0.2965 0.116 Uiso 1 1 calc R . .
H4C H 0.1313 0.5164 0.3050 0.116 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 90.19(6) . . ?
N5 Fe1 N2 88.97(6) . . ?
N1 Fe1 N2 90.06(5) . . ?
N5 Fe1 N4 94.56(6) . . ?
N1 Fe1 N4 89.94(5) . . ?
N2 Fe1 N4 176.48(5) . . ?
N5 Fe1 N3 94.35(6) . . ?
N1 Fe1 N3 175.46(5) . . ?
N2 Fe1 N3 89.91(5) . . ?
N4 Fe1 N3 89.82(5) . . ?
N5 Fe1 N6 176.76(6) . . ?
N1 Fe1 N6 86.74(5) . . ?
N2 Fe1 N6 90.02(5) . . ?
N4 Fe1 N6 86.47(5) . . ?
N3 Fe1 N6 88.72(5) . . ?
C(A1 N1 C(A2 105.76(12) . . ?
C(A1 N1 Fe1 126.93(10) . . ?
C(A2 N1 Fe1 127.23(10) . . ?
C(A3 N2 C(A4 105.90(12) . . ?
C(A3 N2 Fe1 126.69(10) . . ?
C(A4 N2 Fe1 126.39(10) . . ?
C(A6 N3 C(A5 105.65(12) . . ?
C(A6 N3 Fe1 127.18(10) . . ?
C(A5 N3 Fe1 127.16(11) . . ?
C(A8 N4 C(A7 106.17(12) . . ?
C(A8 N4 Fe1 126.80(10) . . ?
C(A7 N4 Fe1 126.79(10) . . ?
C(A3 C(M1 C(A2 123.59(14) . . ?
C(A3 C(M1 C11 118.40(13) . . ?
C(A2 C(M1 C11 118.01(13) . . ?
C(A5 C(M2 C(A4 123.81(14) . . ?
C(A5 C(M2 C21 118.26(14) . . ?
C(A4 C(M2 C21 117.93(14) . . ?
C(A7 C(M3 C(A6 123.91(14) . . ?
C(A7 C(M3 C31 118.00(13) . . ?
C(A6 C(M3 C31 118.09(14) . . ?
C(A1 C(M4 C(A8 123.74(13) . . ?
C(A1 C(M4 C41 117.85(14) . . ?
C(A8 C(M4 C41 118.40(13) . . ?
N1 C(A1 C(M4 126.08(14) . . ?
N1 C(A1 C(B1 110.08(13) . . ?
C(M4 C(A1 C(B1 123.83(14) . . ?
N1 C(A2 C(M1 125.57(14) . . ?
N1 C(A2 C(B2 110.18(13) . . ?
C(M1 C(A2 C(B2 124.25(15) . . ?
N2 C(A3 C(M1 125.89(13) . . ?
N2 C(A3 C(B3 110.08(13) . . ?
C(M1 C(A3 C(B3 124.03(14) . . ?
N2 C(A4 C(M2 126.33(14) . . ?
N2 C(A4 C(B4 109.95(14) . . ?
C(M2 C(A4 C(B4 123.72(14) . . ?
N3 C(A5 C(M2 125.52(14) . . ?
N3 C(A5 C(B5 110.22(14) . . ?
C(M2 C(A5 C(B5 124.25(14) . . ?
N3 C(A6 C(M3 125.82(14) . . ?
N3 C(A6 C(B6 110.06(14) . . ?
C(M3 C(A6 C(B6 124.12(15) . . ?
N4 C(A7 C(M3 126.21(14) . . ?
N4 C(A7 C(B7 109.65(13) . . ?
C(M3 C(A7 C(B7 124.14(14) . . ?
N4 C(A8 C(M4 125.81(13) . . ?
N4 C(A8 C(B8 110.00(13) . . ?
C(M4 C(A8 C(B8 124.16(14) . . ?
C(B2 C(B1 C(A1 107.09(14) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 106.85(15) . . ?
C(B1 C(B2 H(B2 126.6 . . ?
C(A2 C(B2 H(B2 126.6 . . ?
C(B4 C(B3 C(A3 106.78(14) . . ?
C(B4 C(B3 H(B3 126.6 . . ?
C(A3 C(B3 H(B3 126.6 . . ?
C(B3 C(B4 C(A4 107.29(14) . . ?
C(B3 C(B4 H(B4 126.4 . . ?
C(A4 C(B4 H(B4 126.4 . . ?
C(B6 C(B5 C(A5 106.89(15) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.15(15) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.12(14) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 107.01(14) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C12 C11 C16 118.48(15) . . ?
C12 C11 C(M1 120.74(14) . . ?
C16 C11 C(M1 120.78(14) . . ?
C13 C12 C11 121.12(16) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 118.02(16) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
F10 C14 C13 118.54(17) . . ?
F10 C14 C15 118.45(17) . . ?
C13 C14 C15 123.00(17) . . ?
C14 C15 C16 118.27(16) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 121.09(16) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C21 C26 119.15(17) . . ?
C22 C21 C(M2 120.31(16) . . ?
C26 C21 C(M2 120.53(17) . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 123.27(18) . . ?
C23 C24 F20 118.9(2) . . ?
C25 C24 F20 117.8(2) . . ?
C24 C25 C26 118.4(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C36 C31 C32 118.56(16) . . ?
C36 C31 C(M3 121.19(15) . . ?
C32 C31 C(M3 120.24(15) . . ?
C33 C32 C31 121.23(17) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 117.96(18) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
F30 C34 C35 118.21(18) . . ?
F30 C34 C33 118.63(19) . . ?
C35 C34 C33 123.15(18) . . ?
C34 C35 C36 118.17(17) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C31 C36 C35 120.91(17) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 C46 118.41(16) . . ?
C42 C41 C(M4 121.69(16) . . ?
C46 C41 C(M4 119.89(15) . . ?
C41 C42 C43 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 118.6(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 123.23(17) . . ?
C43 C44 F40 118.5(2) . . ?
C45 C44 F40 118.2(2) . . ?
C44 C45 C46 118.0(2) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C41 C46 C45 120.99(19) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
O1 N5 O1A 102.0(9) . . ?
O1 N5 Fe1 138.13(15) . . ?
O1A N5 Fe1 119.8(9) . . ?
C1 N6 C3 105.10(14) . . ?
C1 N6 Fe1 127.83(12) . . ?
C3 N6 Fe1 126.91(11) . . ?
C1 N7 C2 106.99(15) . . ?
C1 N7 C4 127.68(18) . . ?
C2 N7 C4 125.31(18) . . ?
N6 C1 N7 111.61(15) . . ?
N6 C1 H1 124.2 . . ?
N7 C1 H1 124.2 . . ?
C3 C2 N7 106.45(17) . . ?
C3 C2 H2 126.8 . . ?
N7 C2 H2 126.8 . . ?
C2 C3 N6 109.84(16) . . ?
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 1.7579(14) . ?
Fe1 N1 2.0034(13) . ?
Fe1 N2 2.0041(12) . ?
Fe1 N4 2.0136(12) . ?
Fe1 N3 2.0170(13) . ?
Fe1 N6 2.1808(14) . ?
N1 C(A1 1.3769(18) . ?
N1 C(A2 1.3771(19) . ?
N2 C(A3 1.3738(19) . ?
N2 C(A4 1.3785(18) . ?
N3 C(A6 1.376(2) . ?
N3 C(A5 1.3787(19) . ?
N4 C(A8 1.3737(18) . ?
N4 C(A7 1.3761(19) . ?
C(M1 C(A3 1.398(2) . ?
C(M1 C(A2 1.400(2) . ?
C(M1 C11 1.493(2) . ?
C(M2 C(A5 1.392(2) . ?
C(M2 C(A4 1.395(2) . ?
C(M2 C21 1.501(2) . ?
C(M3 C(A7 1.394(2) . ?
C(M3 C(A6 1.395(2) . ?
C(M3 C31 1.504(2) . ?
C(M4 C(A1 1.392(2) . ?
C(M4 C(A8 1.394(2) . ?
C(M4 C41 1.500(2) . ?
C(A1 C(B1 1.439(2) . ?
C(A2 C(B2 1.440(2) . ?
C(A3 C(B3 1.443(2) . ?
C(A4 C(B4 1.436(2) . ?
C(A5 C(B5 1.441(2) . ?
C(A6 C(B6 1.443(2) . ?
C(A7 C(B7 1.443(2) . ?
C(A8 C(B8 1.438(2) . ?
C(B1 C(B2 1.356(2) . ?
C(B1 H(B1 0.9400 . ?
C(B2 H(B2 0.9400 . ?
C(B3 C(B4 1.353(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 1.353(2) . ?
C(B7 H(B7 0.9400 . ?
C(B8 H(B8 0.9400 . ?
F10 C14 1.360(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.371(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.373(3) . ?
C15 C16 1.381(2) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
F20 C24 1.364(2) . ?
C21 C22 1.385(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.357(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.362(4) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
F30 C34 1.361(2) . ?
C31 C36 1.384(2) . ?
C31 C32 1.392(2) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.369(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.364(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
F40 C44 1.3642(19) . ?
C41 C42 1.382(3) . ?
C41 C46 1.387(3) . ?
C42 C43 1.394(3) . ?
C42 H42 0.9400 . ?
C43 C44 1.346(3) . ?
C43 H43 0.9400 . ?
C44 C45 1.363(3) . ?
C45 C46 1.393(2) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
N5 O1 1.182(2) . ?
N5 O1A 1.32(3) . ?
N6 C1 1.320(2) . ?
N6 C3 1.373(2) . ?
N7 C1 1.342(2) . ?
N7 C2 1.363(3) . ?
N7 C4 1.456(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.351(3) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
