#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304226.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_4304226
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                93.801(13)
_cell_angle_beta                 100.766(12)
_cell_angle_gamma                101.395(12)
_cell_formula_units_Z            2
_cell_length_a                   11.7372(19)
_cell_length_b                   12.488(2)
_cell_length_c                   14.217(2)
_cell_measurement_reflns_used    3128
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      23.0951
_cell_measurement_theta_min      2.3403
_cell_volume                     1995.3(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      350(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12284
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         6.17
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.8363
_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    1.419
_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         .257
_refine_diff_density_min         -.184
_refine_diff_density_rms         .036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0452
_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)+(0.0524P)²+0.6516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                3901
_reflns_number_total             5417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file011.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33h_350_13'
_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               4304226
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(4) 0.11854(4) 0.24883(3) 0.04726(18) Uani 1 1 d . A .
N1 N 0.4112(2) 0.1556(2) 0.12004(17) 0.0498(6) Uani 1 1 d . . .
N2 N 0.2437(2) -0.0046(2) 0.18435(17) 0.0516(7) Uani 1 1 d . . .
N3 N 0.3356(2) 0.0902(2) 0.37645(17) 0.0533(7) Uani 1 1 d . . .
N4 N 0.5058(2) 0.2483(2) 0.31289(17) 0.0501(6) Uani 1 1 d . . .
C(M1 C 0.2598(3) 0.0093(3) 0.0148(2) 0.0515(8) Uani 1 1 d . . .
C(M2 C 0.1748(3) -0.0744(3) 0.3264(2) 0.0581(9) Uani 1 1 d . . .
C(M3 C 0.4843(3) 0.2378(3) 0.4815(2) 0.0559(8) Uani 1 1 d . . .
C(M4 C 0.5781(3) 0.3153(3) 0.1713(2) 0.0534(8) Uani 1 1 d . . .
C(A1 C 0.4941(3) 0.2410(3) 0.1019(2) 0.0533(8) Uani 1 1 d . . .
C(A2 C 0.3507(3) 0.1028(3) 0.0307(2) 0.0546(8) Uani 1 1 d . . .
C(A3 C 0.2132(3) -0.0420(3) 0.0872(2) 0.0525(8) Uani 1 1 d . . .
C(A4 C 0.1768(3) -0.0797(3) 0.2285(2) 0.0549(8) Uani 1 1 d . . .
C(A5 C 0.2483(3) 0.0088(3) 0.3942(2) 0.0573(8) Uani 1 1 d . . .
C(A6 C 0.3890(3) 0.1499(3) 0.4650(2) 0.0574(9) Uani 1 1 d . . .
C(A7 C 0.5409(3) 0.2818(3) 0.4106(2) 0.0543(8) Uani 1 1 d . . .
C(A8 C 0.5825(3) 0.3155(3) 0.2700(2) 0.0535(8) Uani 1 1 d . . .
C(B1 C 0.4848(4) 0.2430(3) 0.0002(2) 0.0692(10) Uani 1 1 d . . .
H(B1 H 0.5310 0.2933 -0.0301 0.083 Uiso 1 1 calc R . .
C(B2 C 0.3966(4) 0.1587(3) -0.0431(2) 0.0676(10) Uani 1 1 d . . .
H(B2 H 0.3704 0.1400 -0.1092 0.081 Uiso 1 1 calc R . .
C(B3 C 0.1277(3) -0.1436(3) 0.0724(2) 0.0641(9) Uani 1 1 d . . .
H(B3 H 0.0942 -0.1858 0.0138 0.077 Uiso 1 1 calc R . .
C(B4 C 0.1047(3) -0.1670(3) 0.1582(2) 0.0666(10) Uani 1 1 d . . .
H(B4 H 0.0520 -0.2281 0.1703 0.080 Uiso 1 1 calc R . .
C(B5 C 0.2433(4) 0.0194(3) 0.4946(2) 0.0779(11) Uani 1 1 d . . .
H(B5 H 0.1906 -0.0252 0.5244 0.094 Uiso 1 1 calc R . .
C(B6 C 0.3287(4) 0.1056(3) 0.5369(2) 0.0756(11) Uani 1 1 d . . .
H(B6 H 0.3459 0.1321 0.6018 0.091 Uiso 1 1 calc R . .
C(B7 C 0.6431(3) 0.3685(3) 0.4278(2) 0.0641(9) Uani 1 1 d . . .
H(B7 H 0.6841 0.4043 0.4875 0.077 Uiso 1 1 calc R . .
C(B8 C 0.6699(3) 0.3897(3) 0.3421(2) 0.0655(9) Uani 1 1 d . . .
H(B8 H 0.7329 0.4424 0.3315 0.079 Uiso 1 1 calc R . .
F10 F 0.0584(3) -0.1661(3) -0.36650(16) 0.1213(10) Uani 1 1 d . . .
C11 C 0.2065(3) -0.0381(3) -0.0876(2) 0.0513(8) Uani 1 1 d . . .
C12 C 0.2740(3) -0.0776(3) -0.1460(2) 0.0614(9) Uani 1 1 d . . .
H12 H 0.3540 -0.0749 -0.1218 0.074 Uiso 1 1 calc R . .
C13 C 0.2241(4) -0.1212(3) -0.2400(3) 0.0749(11) Uani 1 1 d . . .
H13 H 0.2696 -0.1480 -0.2792 0.090 Uiso 1 1 calc R . .
C14 C 0.1077(4) -0.1240(3) -0.2738(2) 0.0727(11) Uani 1 1 d . . .
C15 C 0.0380(4) -0.0862(3) -0.2192(3) 0.0756(11) Uani 1 1 d . . .
H15 H -0.0419 -0.0895 -0.2441 0.091 Uiso 1 1 calc R . .
C16 C 0.0893(4) -0.0427(3) -0.1254(2) 0.0680(10) Uani 1 1 d . . .
H16 H 0.0430 -0.0159 -0.0870 0.082 Uiso 1 1 calc R . .
F20 F -0.1414(4) -0.4045(3) 0.4513(2) 0.1642(16) Uani 1 1 d . . .
C21 C 0.0908(4) -0.1614(3) 0.3607(2) 0.0658(10) Uani 1 1 d . . .
C22 C 0.1301(5) -0.2370(3) 0.4175(3) 0.0855(12) Uani 1 1 d . . .
H22 H 0.2113 -0.2326 0.4360 0.103 Uiso 1 1 calc R . .
C23 C 0.0533(7) -0.3185(4) 0.4478(3) 0.1007(15) Uani 1 1 d . . .
H23 H 0.0820 -0.3685 0.4865 0.121 Uiso 1 1 calc R . .
C24 C -0.0622(7) -0.3252(4) 0.4212(3) 0.1036(18) Uani 1 1 d . . .
C25 C -0.1074(5) -0.2555(5) 0.3652(4) 0.127(2) Uani 1 1 d . . .
H25 H -0.1891 -0.2623 0.3474 0.152 Uiso 1 1 calc R . .
C26 C -0.0296(5) -0.1725(4) 0.3342(4) 0.1079(16) Uani 1 1 d . . .
H26 H -0.0599 -0.1238 0.2948 0.129 Uiso 1 1 calc R . .
F30 F 0.6530(3) 0.4349(2) 0.86153(16) 0.1294(11) Uani 1 1 d . . .
C31 C 0.5306(3) 0.2912(3) 0.5835(2) 0.0569(8) Uani 1 1 d . . .
C32 C 0.5189(4) 0.3958(3) 0.6097(2) 0.0747(11) Uani 1 1 d . . .
H32 H 0.4817 0.4340 0.5634 0.090 Uiso 1 1 calc R . .
C33 C 0.5609(5) 0.4460(4) 0.7030(3) 0.0861(12) Uani 1 1 d . . .
H33 H 0.5533 0.5171 0.7200 0.103 Uiso 1 1 calc R . .
C34 C 0.6136(4) 0.3875(4) 0.7686(2) 0.0808(12) Uani 1 1 d . . .
C35 C 0.6285(4) 0.2853(4) 0.7470(3) 0.0808(12) Uani 1 1 d . . .
H35 H 0.6662 0.2483 0.7939 0.097 Uiso 1 1 calc R . .
C36 C 0.5863(4) 0.2364(3) 0.6529(2) 0.0682(10) Uani 1 1 d . . .
H36 H 0.5958 0.1658 0.6367 0.082 Uiso 1 1 calc R . .
F40 F 0.9170(3) 0.6242(3) 0.04800(19) 0.1467(14) Uani 1 1 d . . .
C41 C 0.6673(3) 0.3977(3) 0.1377(2) 0.0585(9) Uani 1 1 d . . .
C42 C 0.6619(6) 0.5048(4) 0.1370(4) 0.122(2) Uani 1 1 d . . .
H42 H 0.5993 0.5277 0.1581 0.147 Uiso 1 1 calc R . .
C43 C 0.7446(8) 0.5813(4) 0.1065(4) 0.135(2) Uani 1 1 d . . .
H43 H 0.7375 0.6542 0.1063 0.161 Uiso 1 1 calc R . .
C44 C 0.8341(5) 0.5495(5) 0.0777(3) 0.0950(16) Uani 1 1 d . . .
C45 C 0.8433(5) 0.4434(6) 0.0735(4) 0.1204(19) Uani 1 1 d . . .
H45 H 0.9051 0.4216 0.0503 0.144 Uiso 1 1 calc R . .
C46 C 0.7591(5) 0.3679(4) 0.1042(4) 0.1033(15) Uani 1 1 d . . .
H46 H 0.7652 0.2947 0.1020 0.124 Uiso 1 1 calc R . .
N5 N 0.4734(3) 0.0292(3) 0.2575(2) 0.0620(7) Uani 1 1 d . . .
O1 O 0.4902(4) -0.0475(4) 0.2114(3) 0.1025(13) Uani 0.735(5) 1 d P A 1
O1A O 0.5548(13) 0.0227(9) 0.3203(10) 0.1025(13) Uani 0.265(5) 1 d P A 2
N6 N 0.2575(2) 0.2327(2) 0.23264(18) 0.0556(7) Uani 1 1 d . . .
N7 N 0.1559(3) 0.3554(3) 0.2644(2) 0.0768(9) Uani 1 1 d . . .
C1 C 0.2242(4) 0.2878(3) 0.3002(3) 0.0694(10) Uani 1 1 d . A .
H1A H 0.2456 0.2808 0.3655 0.083 Uiso 1 1 calc R . .
C2 C 0.1451(5) 0.3435(4) 0.1688(3) 0.0923(14) Uani 1 1 d . A .
H2A H 0.1027 0.3800 0.1244 0.111 Uiso 1 1 calc R . .
C3 C 0.2071(4) 0.2685(4) 0.1495(3) 0.0787(11) Uani 1 1 d . A .
H3A H 0.2148 0.2443 0.0882 0.094 Uiso 1 1 calc R . .
C4 C 0.1061(7) 0.4316(5) 0.3190(4) 0.129(2) Uani 1 1 d . A .
H4A H 0.1228 0.4210 0.3860 0.194 Uiso 1 1 calc R . .
H4B H 0.0217 0.4180 0.2960 0.194 Uiso 1 1 calc R . .
H4C H 0.1409 0.5057 0.3108 0.194 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 89.95(13) . . ?
N5 Fe1 N3 93.34(12) . . ?
N2 Fe1 N3 89.72(11) . . ?
N5 Fe1 N1 91.52(12) . . ?
N2 Fe1 N1 90.21(10) . . ?
N3 Fe1 N1 175.14(11) . . ?
N5 Fe1 N4 93.61(13) . . ?
N2 Fe1 N4 176.43(11) . . ?
N3 Fe1 N4 90.02(10) . . ?
N1 Fe1 N4 89.75(10) . . ?
N5 Fe1 N6 178.04(12) . . ?
N2 Fe1 N6 89.75(10) . . ?
N3 Fe1 N6 88.59(10) . . ?
N1 Fe1 N6 86.55(10) . . ?
N4 Fe1 N6 86.69(10) . . ?
C(A1 N1 C(A2 105.8(2) . . ?
C(A1 N1 Fe1 127.3(2) . . ?
C(A2 N1 Fe1 126.9(2) . . ?
C(A4 N2 C(A3 105.8(3) . . ?
C(A4 N2 Fe1 126.7(2) . . ?
C(A3 N2 Fe1 126.7(2) . . ?
C(A5 N3 C(A6 105.9(2) . . ?
C(A5 N3 Fe1 127.2(2) . . ?
C(A6 N3 Fe1 126.9(2) . . ?
C(A8 N4 C(A7 105.8(3) . . ?
C(A8 N4 Fe1 127.0(2) . . ?
C(A7 N4 Fe1 126.9(2) . . ?
C(A3 C(M1 C(A2 124.3(3) . . ?
C(A3 C(M1 C11 117.7(3) . . ?
C(A2 C(M1 C11 118.0(3) . . ?
C(A4 C(M2 C(A5 123.1(3) . . ?
C(A4 C(M2 C21 118.6(3) . . ?
C(A5 C(M2 C21 118.4(3) . . ?
C(A6 C(M3 C(A7 124.7(3) . . ?
C(A6 C(M3 C31 117.9(3) . . ?
C(A7 C(M3 C31 117.5(3) . . ?
C(A8 C(M4 C(A1 123.4(3) . . ?
C(A8 C(M4 C41 118.5(3) . . ?
C(A1 C(M4 C41 118.0(3) . . ?
N1 C(A1 C(M4 125.8(3) . . ?
N1 C(A1 C(B1 110.1(3) . . ?
C(M4 C(A1 C(B1 124.1(3) . . ?
N1 C(A2 C(M1 125.6(3) . . ?
N1 C(A2 C(B2 109.5(3) . . ?
C(M1 C(A2 C(B2 124.9(3) . . ?
N2 C(A3 C(M1 125.7(3) . . ?
N2 C(A3 C(B3 109.6(3) . . ?
C(M1 C(A3 C(B3 124.7(3) . . ?
N2 C(A4 C(M2 126.3(3) . . ?
N2 C(A4 C(B4 109.9(3) . . ?
C(M2 C(A4 C(B4 123.7(3) . . ?
N3 C(A5 C(M2 126.0(3) . . ?
N3 C(A5 C(B5 110.0(3) . . ?
C(M2 C(A5 C(B5 124.0(3) . . ?
C(M3 C(A6 N3 125.8(3) . . ?
C(M3 C(A6 C(B6 125.1(3) . . ?
N3 C(A6 C(B6 109.0(3) . . ?
N4 C(A7 C(M3 125.4(3) . . ?
N4 C(A7 C(B7 109.7(3) . . ?
C(M3 C(A7 C(B7 124.9(3) . . ?
N4 C(A8 C(M4 126.2(3) . . ?
N4 C(A8 C(B8 109.9(3) . . ?
C(M4 C(A8 C(B8 123.9(3) . . ?
C(B2 C(B1 C(A1 107.2(3) . . ?
C(B2 C(B1 H(B1 126.4 . . ?
C(A1 C(B1 H(B1 126.4 . . ?
C(B1 C(B2 C(A2 107.5(3) . . ?
C(B1 C(B2 H(B2 126.3 . . ?
C(A2 C(B2 H(B2 126.3 . . ?
C(B4 C(B3 C(A3 107.6(3) . . ?
C(B4 C(B3 H(B3 126.2 . . ?
C(A3 C(B3 H(B3 126.2 . . ?
C(B3 C(B4 C(A4 107.1(3) . . ?
C(B3 C(B4 H(B4 126.4 . . ?
C(A4 C(B4 H(B4 126.4 . . ?
C(B6 C(B5 C(A5 106.9(3) . . ?
C(B6 C(B5 H(B5 126.5 . . ?
C(A5 C(B5 H(B5 126.5 . . ?
C(B5 C(B6 C(A6 108.0(3) . . ?
C(B5 C(B6 H(B6 126.0 . . ?
C(A6 C(B6 H(B6 126.0 . . ?
C(B8 C(B7 C(A7 107.6(3) . . ?
C(B8 C(B7 H(B7 126.2 . . ?
C(A7 C(B7 H(B7 126.2 . . ?
C(B7 C(B8 C(A8 106.9(3) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 C(M1 120.6(3) . . ?
C12 C11 C(M1 121.2(3) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 F10 118.9(4) . . ?
C15 C14 F10 118.4(4) . . ?
C14 C15 C16 117.9(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C11 C16 C15 121.8(3) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C26 C21 C22 116.8(4) . . ?
C26 C21 C(M2 121.5(4) . . ?
C22 C21 C(M2 121.7(4) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 F20 120.6(6) . . ?
C25 C24 F20 116.9(7) . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 121.0(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 C(M3 121.1(3) . . ?
C36 C31 C(M3 120.8(3) . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C35 C34 C33 123.4(3) . . ?
C35 C34 F30 118.5(4) . . ?
C33 C34 F30 118.1(4) . . ?
C34 C35 C36 118.4(4) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 120.8(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C46 116.2(4) . . ?
C42 C41 C(M4 122.9(4) . . ?
C46 C41 C(M4 120.9(3) . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 F40 119.5(6) . . ?
C45 C44 F40 118.8(6) . . ?
C44 C45 C46 118.6(5) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C41 C46 C45 121.7(5) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
O1 N5 O1A 89.9(6) . . ?
O1 N5 Fe1 139.1(3) . . ?
O1A N5 Fe1 131.0(6) . . ?
C1 N6 C3 104.2(3) . . ?
C1 N6 Fe1 128.2(2) . . ?
C3 N6 Fe1 127.4(2) . . ?
C1 N7 C2 106.9(3) . . ?
C1 N7 C4 126.9(3) . . ?
C2 N7 C4 126.1(4) . . ?
N6 C1 N7 112.1(3) . . ?
N6 C1 H1A 124.0 . . ?
N7 C1 H1A 124.0 . . ?
N7 C2 C3 106.5(3) . . ?
N7 C2 H2A 126.7 . . ?
C3 C2 H2A 126.7 . . ?
C2 C3 N6 110.3(3) . . ?
C2 C3 H3A 124.9 . . ?
N6 C3 H3A 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 1.723(3) . ?
Fe1 N2 2.002(3) . ?
Fe1 N3 2.005(3) . ?
Fe1 N1 2.006(2) . ?
Fe1 N4 2.009(3) . ?
Fe1 N6 2.193(3) . ?
N1 C(A1 1.368(4) . ?
N1 C(A2 1.385(4) . ?
N2 C(A4 1.364(4) . ?
N2 C(A3 1.384(4) . ?
N3 C(A5 1.366(4) . ?
N3 C(A6 1.389(4) . ?
N4 C(A8 1.364(4) . ?
N4 C(A7 1.383(4) . ?
C(M1 C(A3 1.390(4) . ?
C(M1 C(A2 1.391(5) . ?
C(M1 C11 1.503(4) . ?
C(M2 C(A4 1.395(4) . ?
C(M2 C(A5 1.398(5) . ?
C(M2 C21 1.489(5) . ?
C(M3 C(A6 1.377(5) . ?
C(M3 C(A7 1.392(5) . ?
C(M3 C31 1.508(4) . ?
C(M4 C(A8 1.394(4) . ?
C(M4 C(A1 1.401(5) . ?
C(M4 C41 1.487(5) . ?
C(A1 C(B1 1.431(4) . ?
C(A2 C(B2 1.429(5) . ?
C(A3 C(B3 1.430(5) . ?
C(A4 C(B4 1.442(5) . ?
C(A5 C(B5 1.438(5) . ?
C(A6 C(B6 1.428(5) . ?
C(A7 C(B7 1.419(5) . ?
C(A8 C(B8 1.437(5) . ?
C(B1 C(B2 1.343(5) . ?
C(B1 H(B1 0.9300 . ?
C(B2 H(B2 0.9300 . ?
C(B3 C(B4 1.336(5) . ?
C(B3 H(B3 0.9300 . ?
C(B4 H(B4 0.9300 . ?
C(B5 C(B6 1.338(5) . ?
C(B5 H(B5 0.9300 . ?
C(B6 H(B6 0.9300 . ?
C(B7 C(B8 1.344(5) . ?
C(B7 H(B7 0.9300 . ?
C(B8 H(B8 0.9300 . ?
F10 C14 1.360(4) . ?
C11 C16 1.368(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(6) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
F20 C24 1.367(6) . ?
C21 C26 1.369(7) . ?
C21 C22 1.375(5) . ?
C22 C23 1.369(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.323(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.337(8) . ?
C25 C26 1.393(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
F30 C34 1.368(4) . ?
C31 C32 1.375(5) . ?
C31 C36 1.377(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.345(6) . ?
C35 C36 1.389(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
F40 C44 1.358(5) . ?
C41 C42 1.351(6) . ?
C41 C46 1.361(6) . ?
C42 C43 1.374(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.316(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.348(8) . ?
C45 C46 1.381(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N5 O1 1.194(4) . ?
N5 O1A 1.199(14) . ?
N6 C1 1.306(4) . ?
N6 C3 1.364(4) . ?
N7 C1 1.336(4) . ?
N7 C2 1.337(5) . ?
N7 C4 1.464(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.339(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
