#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304224.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_4304224
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                93.5130(10)
_cell_angle_beta                 101.3290(10)
_cell_angle_gamma                100.9900(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6848(3)
_cell_length_b                   12.4010(3)
_cell_length_c                   14.2498(3)
_cell_measurement_reflns_used    8021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4170
_cell_measurement_theta_min      2.3413
_cell_volume                     1977.00(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      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_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    0.0256
_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            14847
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.7802
_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    1.432
_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         .507
_refine_diff_density_min         -.244
_refine_diff_density_rms         .066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         14847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0498
_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)+(0.0868P)²+0.3170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                10371
_reflns_number_total             14847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file009.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33d'
_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               4304224
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 0.378058(18) 0.119459(17) 0.249656(16) 0.03398(7) Uani 1 1 d . A .
N1 N 0.41039(12) 0.15626(11) 0.12097(10) 0.0370(3) Uani 1 1 d . . .
N2 N 0.24280(12) -0.00354(11) 0.18489(10) 0.0380(3) Uani 1 1 d . . .
N3 N 0.33614(12) 0.09084(11) 0.37764(10) 0.0392(3) Uani 1 1 d . . .
N4 N 0.50667(12) 0.24894(11) 0.31414(10) 0.0368(3) Uani 1 1 d . . .
C(M1 C 0.25920(14) 0.00976(13) 0.01585(12) 0.0387(3) Uani 1 1 d . . .
C(M2 C 0.17347(15) -0.07284(14) 0.32720(13) 0.0424(3) Uani 1 1 d . . .
C(M3 C 0.48609(15) 0.23857(14) 0.48225(12) 0.0407(3) Uani 1 1 d . . .
C(M4 C 0.57837(14) 0.31574(13) 0.17242(12) 0.0395(3) Uani 1 1 d . . .
C(A1 C 0.49406(15) 0.24270(13) 0.10327(12) 0.0400(3) Uani 1 1 d . . .
C(A2 C 0.35056(15) 0.10410(13) 0.03231(12) 0.0399(3) Uani 1 1 d . . .
C(A3 C 0.21304(14) -0.04168(13) 0.08884(12) 0.0394(3) Uani 1 1 d . . .
C(A4 C 0.17520(15) -0.07900(13) 0.22969(13) 0.0406(3) Uani 1 1 d . . .
C(A5 C 0.24714(16) 0.00916(14) 0.39503(12) 0.0438(4) Uani 1 1 d . . .
C(A6 C 0.38950(16) 0.14959(14) 0.46531(12) 0.0433(4) Uani 1 1 d . . .
C(A7 C 0.54186(15) 0.28228(13) 0.41101(12) 0.0395(3) Uani 1 1 d . . .
C(A8 C 0.58434(14) 0.31599(13) 0.27085(12) 0.0386(3) Uani 1 1 d . . .
C(B1 C 0.48400(18) 0.24572(16) 0.00147(13) 0.0523(4) Uani 1 1 d . . .
H(B1 H 0.5299 0.2967 -0.0286 0.063 Uiso 1 1 calc R . .
C(B2 C 0.39537(18) 0.16062(16) -0.04236(13) 0.0511(4) Uani 1 1 d . . .
H(B2 H 0.3684 0.1421 -0.1083 0.061 Uiso 1 1 calc R . .
C(B3 C 0.12650(17) -0.14392(14) 0.07355(13) 0.0470(4) Uani 1 1 d . . .
H(B3 H 0.0928 -0.1863 0.0150 0.056 Uiso 1 1 calc R . .
C(B4 C 0.10331(17) -0.16687(15) 0.16006(14) 0.0491(4) Uani 1 1 d . . .
H(B4 H 0.0507 -0.2280 0.1724 0.059 Uiso 1 1 calc R . .
C(B5 C 0.2430(2) 0.01972(18) 0.49533(14) 0.0610(5) Uani 1 1 d . . .
H(B5 H 0.1900 -0.0246 0.5249 0.073 Uiso 1 1 calc R . .
C(B6 C 0.3302(2) 0.10550(18) 0.53829(14) 0.0600(5) Uani 1 1 d . . .
H(B6 H 0.3487 0.1316 0.6032 0.072 Uiso 1 1 calc R . .
C(B7 C 0.64605(16) 0.36955(15) 0.42871(13) 0.0483(4) Uani 1 1 d . . .
H(B7 H 0.6875 0.4054 0.4884 0.058 Uiso 1 1 calc R . .
C(B8 C 0.67261(16) 0.38989(15) 0.34247(13) 0.0486(4) Uani 1 1 d . . .
H(B8 H 0.7361 0.4419 0.3316 0.058 Uiso 1 1 calc R . .
F10 F 0.06130(16) -0.16867(15) -0.36521(10) 0.0941(5) Uani 1 1 d . . .
C11 C 0.20657(14) -0.03825(13) -0.08603(12) 0.0382(3) Uani 1 1 d . . .
C12 C 0.27666(16) -0.07577(15) -0.14375(13) 0.0465(4) Uani 1 1 d . . .
H12 H 0.3573 -0.0717 -0.1186 0.056 Uiso 1 1 calc R . .
C13 C 0.2284(2) -0.11912(17) -0.23810(15) 0.0553(5) Uani 1 1 d . . .
H13 H 0.2758 -0.1432 -0.2770 0.066 Uiso 1 1 calc R . .
C14 C 0.1095(2) -0.12566(17) -0.27271(14) 0.0569(5) Uani 1 1 d . . .
C15 C 0.03693(18) -0.09024(19) -0.21846(16) 0.0585(5) Uani 1 1 d . . .
H15 H -0.0439 -0.0961 -0.2440 0.070 Uiso 1 1 calc R . .
C16 C 0.08658(16) -0.04553(16) -0.12468(14) 0.0499(4) Uani 1 1 d . . .
H16 H 0.0388 -0.0200 -0.0870 0.060 Uiso 1 1 calc R . .
F20 F -0.1458(2) -0.40128(17) 0.45248(13) 0.1245(8) Uani 1 1 d . . .
C21 C 0.08785(17) -0.16068(15) 0.36113(14) 0.0494(4) Uani 1 1 d . . .
C22 C 0.1301(2) -0.23520(19) 0.42015(17) 0.0648(6) Uani 1 1 d . . .
H22 H 0.2118 -0.2300 0.4400 0.078 Uiso 1 1 calc R . .
C23 C 0.0507(3) -0.3182(2) 0.45018(19) 0.0771(7) Uani 1 1 d . . .
H23 H 0.0785 -0.3694 0.4889 0.093 Uiso 1 1 calc R . .
C24 C -0.0673(3) -0.3225(2) 0.42185(17) 0.0808(9) Uani 1 1 d . . .
C25 C -0.1125(3) -0.2526(3) 0.3641(2) 0.0944(10) Uani 1 1 d . . .
H25 H -0.1945 -0.2592 0.3449 0.113 Uiso 1 1 calc R . .
C26 C -0.0335(2) -0.1694(2) 0.3331(2) 0.0803(8) Uani 1 1 d . . .
H26 H -0.0632 -0.1198 0.2935 0.096 Uiso 1 1 calc R . .
F30 F 0.65398(19) 0.43488(15) 0.86199(10) 0.0999(6) Uani 1 1 d . . .
C31 C 0.53315(16) 0.29156(14) 0.58393(12) 0.0426(3) Uani 1 1 d . . .
C32 C 0.5203(2) 0.39779(17) 0.60933(14) 0.0563(5) Uani 1 1 d . . .
H32 H 0.4826 0.4363 0.5629 0.068 Uiso 1 1 calc R . .
C33 C 0.5627(2) 0.44711(18) 0.70235(16) 0.0660(6) Uani 1 1 d . . .
H33 H 0.5555 0.5189 0.7188 0.079 Uiso 1 1 calc R . .
C34 C 0.6154(2) 0.38823(19) 0.76935(15) 0.0632(6) Uani 1 1 d . . .
C35 C 0.6302(2) 0.2842(2) 0.74840(15) 0.0616(5) Uani 1 1 d . . .
H35 H 0.6673 0.2465 0.7958 0.074 Uiso 1 1 calc R . .
C36 C 0.58825(18) 0.23537(16) 0.65409(14) 0.0511(4) Uani 1 1 d . . .
H36 H 0.5975 0.1641 0.6383 0.061 Uiso 1 1 calc R . .
F40 F 0.92079(17) 0.62287(15) 0.04832(12) 0.1088(7) Uani 1 1 d . . .
C41 C 0.66885(16) 0.39872(14) 0.13819(13) 0.0446(4) Uani 1 1 d . . .
C42 C 0.6676(3) 0.5084(2) 0.1440(2) 0.0895(9) Uani 1 1 d . . .
H42 H 0.6087 0.5334 0.1693 0.107 Uiso 1 1 calc R . .
C43 C 0.7531(4) 0.5842(2) 0.1125(3) 0.1036(12) Uani 1 1 d . . .
H43 H 0.7511 0.6589 0.1162 0.124 Uiso 1 1 calc R . .
C44 C 0.8366(2) 0.5479(2) 0.07762(15) 0.0709(7) Uani 1 1 d . . .
C45 C 0.8425(2) 0.4400(3) 0.0685(2) 0.0814(8) Uani 1 1 d . . .
H45 H 0.9018 0.4170 0.0422 0.098 Uiso 1 1 calc R . .
C46 C 0.7570(2) 0.3644(2) 0.0998(2) 0.0713(7) Uani 1 1 d . . .
H46 H 0.7595 0.2898 0.0947 0.086 Uiso 1 1 calc R . .
N5 N 0.47500(14) 0.02700(13) 0.25770(12) 0.0467(3) Uani 1 1 d . . .
O1 O 0.49078(19) -0.04834(16) 0.21018(18) 0.0753(6) Uani 0.819(3) 1 d P A 1
O1A O 0.5582(9) 0.0231(7) 0.3263(8) 0.0753(6) Uani 0.181(3) 1 d P A 2
N6 N 0.25723(12) 0.23514(12) 0.23325(10) 0.0418(3) Uani 1 1 d . . .
N7 N 0.15529(17) 0.35955(16) 0.26490(13) 0.0596(4) Uani 1 1 d . . .
C1 C 0.22374(18) 0.29028(16) 0.30115(14) 0.0513(4) Uani 1 1 d . A .
H1 H 0.2449 0.2823 0.3664 0.062 Uiso 1 1 calc R . .
C2 C 0.1441(2) 0.3481(2) 0.16813(17) 0.0704(6) Uani 1 1 d . A .
H2 H 0.1013 0.3854 0.1236 0.084 Uiso 1 1 calc R . .
C3 C 0.2070(2) 0.2722(2) 0.14935(15) 0.0603(5) Uani 1 1 d . A .
H3 H 0.2153 0.2484 0.0883 0.072 Uiso 1 1 calc R . .
C4 C 0.1038(4) 0.4354(3) 0.3184(2) 0.1075(12) Uani 1 1 d . A .
H4A H 0.1312 0.4330 0.3862 0.161 Uiso 1 1 calc R . .
H4B H 0.0184 0.4138 0.3020 0.161 Uiso 1 1 calc R . .
H4C H 0.1280 0.5090 0.3022 0.161 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 89.61(7) . . ?
N5 Fe1 N1 90.88(6) . . ?
N2 Fe1 N1 90.00(5) . . ?
N5 Fe1 N4 93.86(7) . . ?
N2 Fe1 N4 176.53(5) . . ?
N1 Fe1 N4 90.04(5) . . ?
N5 Fe1 N3 93.79(7) . . ?
N2 Fe1 N3 89.85(5) . . ?
N1 Fe1 N3 175.33(5) . . ?
N4 Fe1 N3 89.83(5) . . ?
N5 Fe1 N6 177.61(6) . . ?
N2 Fe1 N6 89.85(5) . . ?
N1 Fe1 N6 86.79(5) . . ?
N4 Fe1 N6 86.68(5) . . ?
N3 Fe1 N6 88.54(6) . . ?
C(A2 N1 C(A1 105.76(13) . . ?
C(A2 N1 Fe1 127.34(10) . . ?
C(A1 N1 Fe1 126.84(11) . . ?
C(A3 N2 C(A4 105.90(13) . . ?
C(A3 N2 Fe1 126.77(10) . . ?
C(A4 N2 Fe1 126.39(11) . . ?
C(A6 N3 C(A5 105.94(13) . . ?
C(A6 N3 Fe1 127.04(11) . . ?
C(A5 N3 Fe1 127.02(11) . . ?
C(A7 N4 C(A8 106.05(13) . . ?
C(A7 N4 Fe1 127.10(10) . . ?
C(A8 N4 Fe1 126.62(11) . . ?
C(A3 C(M1 C(A2 123.82(15) . . ?
C(A3 C(M1 C11 117.98(14) . . ?
C(A2 C(M1 C11 118.20(14) . . ?
C(A5 C(M2 C(A4 123.72(15) . . ?
C(A5 C(M2 C21 118.19(15) . . ?
C(A4 C(M2 C21 118.09(15) . . ?
C(A6 C(M3 C(A7 124.20(16) . . ?
C(A6 C(M3 C31 118.01(15) . . ?
C(A7 C(M3 C31 117.79(15) . . ?
C(A1 C(M4 C(A8 123.92(14) . . ?
C(A1 C(M4 C41 117.69(15) . . ?
C(A8 C(M4 C41 118.38(15) . . ?
N1 C(A1 C(M4 125.94(15) . . ?
N1 C(A1 C(B1 110.01(14) . . ?
C(M4 C(A1 C(B1 124.03(15) . . ?
N1 C(A2 C(M1 125.51(14) . . ?
N1 C(A2 C(B2 110.12(14) . . ?
C(M1 C(A2 C(B2 124.38(16) . . ?
N2 C(A3 C(M1 125.79(14) . . ?
N2 C(A3 C(B3 109.97(14) . . ?
C(M1 C(A3 C(B3 124.24(16) . . ?
N2 C(A4 C(M2 126.30(15) . . ?
N2 C(A4 C(B4 109.86(15) . . ?
C(M2 C(A4 C(B4 123.83(15) . . ?
N3 C(A5 C(M2 125.74(15) . . ?
N3 C(A5 C(B5 109.73(15) . . ?
C(M2 C(A5 C(B5 124.53(15) . . ?
N3 C(A6 C(M3 125.83(15) . . ?
N3 C(A6 C(B6 109.75(15) . . ?
C(M3 C(A6 C(B6 124.42(17) . . ?
N4 C(A7 C(M3 125.73(15) . . ?
N4 C(A7 C(B7 109.77(14) . . ?
C(M3 C(A7 C(B7 124.50(16) . . ?
N4 C(A8 C(M4 126.00(15) . . ?
N4 C(A8 C(B8 109.93(14) . . ?
C(M4 C(A8 C(B8 124.05(15) . . ?
C(B2 C(B1 C(A1 107.10(15) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 107.00(16) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 107.12(15) . . ?
C(B4 C(B3 H(B3 126.4 . . ?
C(A3 C(B3 H(B3 126.4 . . ?
C(B3 C(B4 C(A4 107.14(15) . . ?
C(B3 C(B4 H(B4 126.4 . . ?
C(A4 C(B4 H(B4 126.4 . . ?
C(B6 C(B5 C(A5 107.21(16) . . ?
C(B6 C(B5 H(B5 126.4 . . ?
C(A5 C(B5 H(B5 126.4 . . ?
C(B5 C(B6 C(A6 107.33(17) . . ?
C(B5 C(B6 H(B6 126.3 . . ?
C(A6 C(B6 H(B6 126.3 . . ?
C(B8 C(B7 C(A7 107.21(16) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.99(15) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C16 C11 C12 118.64(16) . . ?
C16 C11 C(M1 120.44(14) . . ?
C12 C11 C(M1 120.93(15) . . ?
C13 C12 C11 120.99(17) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.26(17) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
F10 C14 C13 118.61(19) . . ?
F10 C14 C15 118.6(2) . . ?
C13 C14 C15 122.80(19) . . ?
C14 C15 C16 118.38(19) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 120.92(17) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C26 C21 C22 118.88(19) . . ?
C26 C21 C(M2 120.83(19) . . ?
C22 C21 C(M2 120.28(18) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 123.2(2) . . ?
C25 C24 F20 117.5(3) . . ?
C23 C24 F20 119.3(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 120.3(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C36 C31 C32 118.57(17) . . ?
C36 C31 C(M3 120.93(16) . . ?
C32 C31 C(M3 120.49(16) . . ?
C33 C32 C31 121.04(19) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.4(2) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 123.0(2) . . ?
C35 C34 F30 118.2(2) . . ?
C33 C34 F30 118.8(2) . . ?
C34 C35 C36 118.3(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 120.70(19) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 C41 C46 117.91(18) . . ?
C42 C41 C(M4 122.14(18) . . ?
C46 C41 C(M4 119.95(17) . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 123.3(2) . . ?
C43 C44 F40 118.3(3) . . ?
C45 C44 F40 118.4(3) . . ?
C44 C45 C46 117.9(2) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 120.9(2) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
O1 N5 O1A 94.5(4) . . ?
O1 N5 Fe1 138.32(18) . . ?
O1A N5 Fe1 127.2(4) . . ?
C1 N6 C3 104.78(16) . . ?
C1 N6 Fe1 128.08(13) . . ?
C3 N6 Fe1 126.98(12) . . ?
C1 N7 C2 107.08(17) . . ?
C1 N7 C4 127.2(2) . . ?
C2 N7 C4 125.7(2) . . ?
N6 C1 N7 111.71(17) . . ?
N6 C1 H1 124.1 . . ?
N7 C1 H1 124.1 . . ?
C3 C2 N7 106.33(19) . . ?
C3 C2 H2 126.8 . . ?
N7 C2 H2 126.8 . . ?
C2 C3 N6 110.10(18) . . ?
C2 C3 H3 124.9 . . ?
N6 C3 H3 124.9 . . ?
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 1.7524(15) . ?
Fe1 N2 2.0029(13) . ?
Fe1 N1 2.0056(13) . ?
Fe1 N4 2.0094(13) . ?
Fe1 N3 2.0139(13) . ?
Fe1 N6 2.1885(15) . ?
N1 C(A2 1.373(2) . ?
N1 C(A1 1.3781(19) . ?
N2 C(A3 1.374(2) . ?
N2 C(A4 1.3772(19) . ?
N3 C(A6 1.375(2) . ?
N3 C(A5 1.378(2) . ?
N4 C(A7 1.374(2) . ?
N4 C(A8 1.3750(19) . ?
C(M1 C(A3 1.396(2) . ?
C(M1 C(A2 1.398(2) . ?
C(M1 C11 1.498(2) . ?
C(M2 C(A5 1.389(2) . ?
C(M2 C(A4 1.391(2) . ?
C(M2 C21 1.503(2) . ?
C(M3 C(A6 1.391(2) . ?
C(M3 C(A7 1.394(2) . ?
C(M3 C31 1.505(2) . ?
C(M4 C(A1 1.390(2) . ?
C(M4 C(A8 1.390(2) . ?
C(M4 C41 1.505(2) . ?
C(A1 C(B1 1.436(2) . ?
C(A2 C(B2 1.438(2) . ?
C(A3 C(B3 1.438(2) . ?
C(A4 C(B4 1.438(2) . ?
C(A5 C(B5 1.438(2) . ?
C(A6 C(B6 1.438(2) . ?
C(A7 C(B7 1.435(2) . ?
C(A8 C(B8 1.434(2) . ?
C(B1 C(B2 1.351(3) . ?
C(B1 H(B1 0.9300 . ?
C(B2 H(B2 0.9300 . ?
C(B3 C(B4 1.349(3) . ?
C(B3 H(B3 0.9300 . ?
C(B4 H(B4 0.9300 . ?
C(B5 C(B6 1.344(3) . ?
C(B5 H(B5 0.9300 . ?
C(B6 H(B6 0.9300 . ?
C(B7 C(B8 1.352(3) . ?
C(B7 H(B7 0.9300 . ?
C(B8 H(B8 0.9300 . ?
F10 C14 1.359(2) . ?
C11 C16 1.385(2) . ?
C11 C12 1.388(2) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
F20 C24 1.362(2) . ?
C21 C26 1.377(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.396(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.348(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.341(5) . ?
C25 C26 1.401(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
F30 C34 1.362(2) . ?
C31 C36 1.380(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
F40 C44 1.367(2) . ?
C41 C42 1.361(3) . ?
C41 C46 1.379(3) . ?
C42 C43 1.397(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.316(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.353(4) . ?
C45 C46 1.395(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N5 O1 1.184(2) . ?
N5 O1A 1.246(11) . ?
N6 C1 1.314(2) . ?
N6 C3 1.371(2) . ?
N7 C1 1.341(3) . ?
N7 C2 1.355(3) . ?
N7 C4 1.461(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.345(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
