#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304218.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_4304218
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                92.7890(10)
_cell_angle_beta                 102.6510(10)
_cell_angle_gamma                99.5850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4205(2)
_cell_length_b                   12.1603(2)
_cell_length_c                   14.3296(2)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.9739
_cell_measurement_theta_min      0.95610
_cell_volume                     1907.12(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      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86150
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8296
_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    1.485
_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         .544
_refine_diff_density_min         -.495
_refine_diff_density_rms         .064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         14421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0346
_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)+(0.0542P)²+0.6158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                12319
_reflns_number_total             14421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file003.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33h'
_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               4304218
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 0.378866(12) 0.121258(11) 0.252323(9) 0.01161(4) Uani 1 1 d . . .
N1 N 0.41016(8) 0.15916(7) 0.12453(6) 0.01323(14) Uani 1 1 d . . .
N2 N 0.23966(8) -0.00058(7) 0.18726(6) 0.01356(14) Uani 1 1 d . . .
N3 N 0.33820(8) 0.09191(7) 0.38017(6) 0.01391(14) Uani 1 1 d . . .
N4 N 0.51118(8) 0.25020(7) 0.31725(6) 0.01351(14) Uani 1 1 d . . .
C(M1 C 0.25724(9) 0.01086(8) 0.01891(7) 0.01361(15) Uani 1 1 d . . .
C(M2 C 0.16876(9) -0.06899(8) 0.32883(7) 0.01522(16) Uani 1 1 d . . .
C(M3 C 0.49306(9) 0.23845(8) 0.48549(7) 0.01433(16) Uani 1 1 d . . .
C(M4 C 0.58108(9) 0.31928(8) 0.17611(7) 0.01424(16) Uani 1 1 d . . .
C(A1 C 0.49346(9) 0.24676(8) 0.10693(7) 0.01420(16) Uani 1 1 d . . .
C(A2 C 0.34838(9) 0.10678(8) 0.03581(7) 0.01402(16) Uani 1 1 d . . .
C(A3 C 0.21061(9) -0.04032(8) 0.09169(7) 0.01352(15) Uani 1 1 d . . .
C(A4 C 0.17014(9) -0.07532(8) 0.23132(7) 0.01425(16) Uani 1 1 d . . .
C(A5 C 0.24704(9) 0.01148(8) 0.39719(7) 0.01516(16) Uani 1 1 d . . .
C(A6 C 0.39474(9) 0.14884(8) 0.46803(7) 0.01488(16) Uani 1 1 d . . .
C(A7 C 0.54820(9) 0.28262(8) 0.41398(7) 0.01419(16) Uani 1 1 d . . .
C(A8 C 0.58968(9) 0.31766(8) 0.27481(7) 0.01401(16) Uani 1 1 d . . .
C(B1 C 0.47994(10) 0.25252(8) 0.00491(7) 0.01740(17) Uani 1 1 d . . .
H(B1 H 0.5249 0.3065 -0.0257 0.021 Uiso 1 1 calc R . .
C(B2 C 0.39054(10) 0.16581(8) -0.03893(7) 0.01715(17) Uani 1 1 d . . .
H(B2 H 0.3613 0.1475 -0.1062 0.021 Uiso 1 1 calc R . .
C(B3 C 0.12261(9) -0.14336(8) 0.07636(7) 0.01590(17) Uani 1 1 d . . .
H(B3 H 0.0890 -0.1879 0.0172 0.019 Uiso 1 1 calc R . .
C(B4 C 0.09718(9) -0.16446(8) 0.16263(7) 0.01672(17) Uani 1 1 d . . .
H(B4 H 0.0418 -0.2262 0.1753 0.020 Uiso 1 1 calc R . .
C(B5 C 0.24476(10) 0.01977(9) 0.49774(7) 0.01929(19) Uani 1 1 d . . .
H(B5 H 0.1896 -0.0253 0.5274 0.023 Uiso 1 1 calc R . .
C(B6 C 0.33663(10) 0.10436(9) 0.54150(7) 0.01880(18) Uani 1 1 d . . .
H(B6 H 0.3585 0.1295 0.6079 0.023 Uiso 1 1 calc R . .
C(B7 C 0.65441(9) 0.37031(8) 0.43271(7) 0.01663(17) Uani 1 1 d . . .
H(B7 H 0.6976 0.4066 0.4937 0.020 Uiso 1 1 calc R . .
C(B8 C 0.68091(9) 0.39107(8) 0.34665(7) 0.01708(17) Uani 1 1 d . . .
H(B8 H 0.7469 0.4438 0.3359 0.020 Uiso 1 1 calc R . .
F10 F 0.06846(7) -0.17639(7) -0.36094(5) 0.03138(17) Uani 1 1 d . . .
C11 C 0.20708(9) -0.03887(8) -0.08199(7) 0.01379(16) Uani 1 1 d . . .
C12 C 0.28440(9) -0.07000(8) -0.13779(7) 0.01567(16) Uani 1 1 d . . .
H12 H 0.3696 -0.0599 -0.1107 0.019 Uiso 1 1 calc R . .
C13 C 0.23876(10) -0.11560(9) -0.23256(7) 0.01822(18) Uani 1 1 d . . .
H13 H 0.2917 -0.1352 -0.2708 0.022 Uiso 1 1 calc R . .
C14 C 0.11427(10) -0.13133(9) -0.26907(7) 0.01926(19) Uani 1 1 d . . .
C15 C 0.03446(10) -0.10236(9) -0.21670(8) 0.01926(18) Uani 1 1 d . . .
H15 H -0.0508 -0.1144 -0.2440 0.023 Uiso 1 1 calc R . .
C16 C 0.08176(9) -0.05508(8) -0.12296(7) 0.01669(17) Uani 1 1 d . . .
H16 H 0.0283 -0.0334 -0.0861 0.020 Uiso 1 1 calc R . .
F20 F -0.16311(9) -0.38986(7) 0.45370(6) 0.0390(2) Uani 1 1 d . . .
C21 C 0.08033(10) -0.15501(8) 0.36121(7) 0.01718(17) Uani 1 1 d . . .
C22 C 0.12208(11) -0.23148(9) 0.42420(8) 0.0211(2) Uani 1 1 d . . .
H22 H 0.2074 -0.2285 0.4464 0.025 Uiso 1 1 calc R . .
C23 C 0.04035(12) -0.31227(9) 0.45502(8) 0.0253(2) Uani 1 1 d . . .
H23 H 0.0687 -0.3647 0.4975 0.030 Uiso 1 1 calc R . .
C24 C -0.08232(12) -0.31354(10) 0.42200(8) 0.0265(2) Uani 1 1 d . . .
C25 C -0.12797(11) -0.24042(11) 0.35922(9) 0.0271(2) Uani 1 1 d . . .
H25 H -0.2134 -0.2443 0.3374 0.033 Uiso 1 1 calc R . .
C26 C -0.04558(11) -0.16073(10) 0.32871(8) 0.0231(2) Uani 1 1 d . . .
H26 H -0.0751 -0.1096 0.2853 0.028 Uiso 1 1 calc R . .
F30 F 0.65379(8) 0.43566(7) 0.86469(5) 0.03211(17) Uani 1 1 d . . .
C31 C 0.53993(9) 0.29193(8) 0.58598(7) 0.01463(16) Uani 1 1 d . . .
C32 C 0.52427(10) 0.40082(9) 0.60886(7) 0.01907(18) Uani 1 1 d . . .
H32 H 0.4854 0.4411 0.5597 0.023 Uiso 1 1 calc R . .
C33 C 0.56468(11) 0.45120(9) 0.70235(8) 0.0214(2) Uani 1 1 d . . .
H33 H 0.5553 0.5257 0.7175 0.026 Uiso 1 1 calc R . .
C34 C 0.61875(11) 0.38961(9) 0.77249(7) 0.02058(19) Uani 1 1 d . . .
C35 C 0.63652(10) 0.28229(9) 0.75326(7) 0.02001(19) Uani 1 1 d . . .
H35 H 0.6748 0.2423 0.8030 0.024 Uiso 1 1 calc R . .
C36 C 0.59698(10) 0.23378(8) 0.65902(7) 0.01750(17) Uani 1 1 d . . .
H36 H 0.6091 0.1601 0.6443 0.021 Uiso 1 1 calc R . .
F40 F 0.92729(7) 0.62129(6) 0.04747(5) 0.02954(17) Uani 1 1 d . . .
C41 C 0.67278(9) 0.40065(8) 0.14233(7) 0.01548(16) Uani 1 1 d . . .
C42 C 0.67883(11) 0.51607(9) 0.15696(8) 0.0218(2) Uani 1 1 d . . .
H42 H 0.6237 0.5438 0.1890 0.026 Uiso 1 1 calc R . .
C43 C 0.76489(12) 0.59115(9) 0.12512(9) 0.0249(2) Uani 1 1 d . . .
H43 H 0.7694 0.6697 0.1353 0.030 Uiso 1 1 calc R . .
C44 C 0.84285(10) 0.54852(9) 0.07864(7) 0.0207(2) Uani 1 1 d . . .
C45 C 0.83972(10) 0.43549(9) 0.06150(8) 0.02070(19) Uani 1 1 d . . .
H45 H 0.8944 0.4088 0.0284 0.025 Uiso 1 1 calc R . .
C46 C 0.75387(10) 0.36150(9) 0.09430(8) 0.01934(18) Uani 1 1 d . . .
H46 H 0.7504 0.2832 0.0838 0.023 Uiso 1 1 calc R . .
N5 N 0.47556(8) 0.02285(7) 0.25752(6) 0.01596(15) Uani 1 1 d . . .
O1 O 0.49211(8) -0.05039(7) 0.20746(6) 0.02255(16) Uani 1 1 d . . .
N6 N 0.25766(8) 0.24222(7) 0.23532(6) 0.01506(14) Uani 1 1 d . . .
N7 N 0.15344(9) 0.37146(8) 0.26668(7) 0.02101(17) Uani 1 1 d . . .
C1 C 0.22398(10) 0.29820(9) 0.30361(7) 0.01799(18) Uani 1 1 d . . .
H1A H 0.2466 0.2881 0.3700 0.022 Uiso 1 1 calc R . .
C2 C 0.14186(11) 0.36243(10) 0.16936(8) 0.0231(2) Uani 1 1 d . . .
H2A H 0.0977 0.4037 0.1239 0.028 Uiso 1 1 calc R . .
C3 C 0.20612(10) 0.28270(9) 0.15055(7) 0.02016(19) Uani 1 1 d . . .
H3A H 0.2143 0.2586 0.0886 0.024 Uiso 1 1 calc R . .
C4 C 0.10199(16) 0.44965(14) 0.31907(10) 0.0376(3) Uani 1 1 d . . .
H4A H 0.1143 0.4333 0.3865 0.056 Uiso 1 1 calc R . .
H4B H 0.0144 0.4419 0.2907 0.056 Uiso 1 1 calc R . .
H4C H 0.1426 0.5264 0.3153 0.056 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 89.64(4) . . ?
N5 Fe1 N2 88.27(4) . . ?
N1 Fe1 N2 90.13(3) . . ?
N5 Fe1 N4 95.31(4) . . ?
N1 Fe1 N4 89.97(3) . . ?
N2 Fe1 N4 176.42(3) . . ?
N5 Fe1 N3 94.92(4) . . ?
N1 Fe1 N3 175.43(3) . . ?
N2 Fe1 N3 89.87(3) . . ?
N4 Fe1 N3 89.73(3) . . ?
N5 Fe1 N6 176.08(4) . . ?
N1 Fe1 N6 86.72(3) . . ?
N2 Fe1 N6 90.29(3) . . ?
N4 Fe1 N6 86.14(3) . . ?
N3 Fe1 N6 88.71(3) . . ?
C(A1 N1 C(A2 105.87(8) . . ?
C(A1 N1 Fe1 126.97(6) . . ?
C(A2 N1 Fe1 127.07(6) . . ?
C(A4 N2 C(A3 105.73(8) . . ?
C(A4 N2 Fe1 126.64(6) . . ?
C(A3 N2 Fe1 126.49(6) . . ?
C(A6 N3 C(A5 105.72(8) . . ?
C(A6 N3 Fe1 127.22(6) . . ?
C(A5 N3 Fe1 127.05(6) . . ?
C(A8 N4 C(A7 105.87(8) . . ?
C(A8 N4 Fe1 126.89(6) . . ?
C(A7 N4 Fe1 127.03(6) . . ?
C(A3 C(M1 C(A2 123.41(9) . . ?
C(A3 C(M1 C11 118.38(8) . . ?
C(A2 C(M1 C11 118.22(8) . . ?
C(A5 C(M2 C(A4 123.60(9) . . ?
C(A5 C(M2 C21 118.61(9) . . ?
C(A4 C(M2 C21 117.78(8) . . ?
C(A6 C(M3 C(A7 123.75(9) . . ?
C(A6 C(M3 C31 118.05(8) . . ?
C(A7 C(M3 C31 118.18(8) . . ?
C(A1 C(M4 C(A8 123.66(9) . . ?
C(A1 C(M4 C41 117.82(8) . . ?
C(A8 C(M4 C41 118.49(8) . . ?
N1 C(A1 C(M4 126.08(9) . . ?
N1 C(A1 C(B1 110.18(8) . . ?
C(M4 C(A1 C(B1 123.73(9) . . ?
N1 C(A2 C(M1 125.89(8) . . ?
N1 C(A2 C(B2 110.01(8) . . ?
C(M1 C(A2 C(B2 124.10(9) . . ?
N2 C(A3 C(M1 125.83(8) . . ?
N2 C(A3 C(B3 110.08(8) . . ?
C(M1 C(A3 C(B3 124.09(8) . . ?
N2 C(A4 C(M2 126.23(8) . . ?
N2 C(A4 C(B4 110.38(8) . . ?
C(M2 C(A4 C(B4 123.39(9) . . ?
N3 C(A5 C(M2 125.77(9) . . ?
N3 C(A5 C(B5 110.30(8) . . ?
C(M2 C(A5 C(B5 123.92(9) . . ?
N3 C(A6 C(M3 125.91(9) . . ?
N3 C(A6 C(B6 110.30(8) . . ?
C(M3 C(A6 C(B6 123.77(9) . . ?
N4 C(A7 C(M3 126.12(9) . . ?
N4 C(A7 C(B7 110.07(8) . . ?
C(M3 C(A7 C(B7 123.81(9) . . ?
N4 C(A8 C(M4 125.68(8) . . ?
N4 C(A8 C(B8 110.30(8) . . ?
C(M4 C(A8 C(B8 123.97(9) . . ?
C(B2 C(B1 C(A1 106.79(8) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 107.08(8) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 106.88(8) . . ?
C(B4 C(B3 H(B3 126.6 . . ?
C(A3 C(B3 H(B3 126.6 . . ?
C(B3 C(B4 C(A4 106.93(8) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.70(9) . . ?
C(B6 C(B5 H(B5 126.7 . . ?
C(A5 C(B5 H(B5 126.7 . . ?
C(B5 C(B6 C(A6 106.96(9) . . ?
C(B5 C(B6 H(B6 126.5 . . ?
C(A6 C(B6 H(B6 126.5 . . ?
C(B8 C(B7 C(A7 106.96(8) . . ?
C(B8 C(B7 H(B7 126.5 . . ?
C(A7 C(B7 H(B7 126.5 . . ?
C(B7 C(B8 C(A8 106.75(9) . . ?
C(B7 C(B8 H(B8 126.6 . . ?
C(A8 C(B8 H(B8 126.6 . . ?
C12 C11 C16 118.60(9) . . ?
C12 C11 C(M1 120.63(9) . . ?
C16 C11 C(M1 120.77(9) . . ?
C13 C12 C11 121.19(9) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 117.90(9) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
F10 C14 C15 118.46(10) . . ?
F10 C14 C13 118.56(10) . . ?
C15 C14 C13 122.98(9) . . ?
C14 C15 C16 118.35(10) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 120.97(9) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C21 C26 118.88(10) . . ?
C22 C21 C(M2 120.41(10) . . ?
C26 C21 C(M2 120.71(10) . . ?
C21 C22 C23 120.96(11) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.94(11) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
F20 C24 C23 118.57(12) . . ?
F20 C24 C25 118.17(12) . . ?
C23 C24 C25 123.25(10) . . ?
C24 C25 C26 118.22(12) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 120.75(11) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C36 C31 C32 118.68(9) . . ?
C36 C31 C(M3 121.05(9) . . ?
C32 C31 C(M3 120.24(9) . . ?
C33 C32 C31 121.18(10) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 118.02(10) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
F30 C34 C35 118.39(10) . . ?
F30 C34 C33 118.76(10) . . ?
C35 C34 C33 122.83(10) . . ?
C34 C35 C36 118.33(10) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C35 C36 C31 120.95(9) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C41 C46 118.78(9) . . ?
C42 C41 C(M4 121.34(9) . . ?
C46 C41 C(M4 119.88(9) . . ?
C43 C42 C41 120.78(11) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 118.22(10) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
F40 C44 C43 118.58(10) . . ?
F40 C44 C45 118.17(10) . . ?
C43 C44 C45 123.24(10) . . ?
C44 C45 C46 117.91(10) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C45 C46 C41 121.07(10) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O1 N5 Fe1 138.64(8) . . ?
C1 N6 C3 105.48(9) . . ?
C1 N6 Fe1 127.77(7) . . ?
C3 N6 Fe1 126.61(7) . . ?
C1 N7 C2 107.25(9) . . ?
C1 N7 C4 127.41(10) . . ?
C2 N7 C4 125.30(10) . . ?
N6 C1 N7 111.32(9) . . ?
N6 C1 H1A 124.3 . . ?
N7 C1 H1A 124.3 . . ?
C3 C2 N7 106.43(9) . . ?
C3 C2 H2A 126.8 . . ?
N7 C2 H2A 126.8 . . ?
C2 C3 N6 109.52(9) . . ?
C2 C3 H3A 125.2 . . ?
N6 C3 H3A 125.2 . . ?
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 1.7521(9) . ?
Fe1 N1 2.0019(8) . ?
Fe1 N2 2.0060(8) . ?
Fe1 N4 2.0151(8) . ?
Fe1 N3 2.0200(8) . ?
Fe1 N6 2.1689(9) . ?
N1 C(A1 1.3774(12) . ?
N1 C(A2 1.3778(12) . ?
N2 C(A4 1.3748(12) . ?
N2 C(A3 1.3792(12) . ?
N3 C(A6 1.3752(12) . ?
N3 C(A5 1.3766(12) . ?
N4 C(A8 1.3744(12) . ?
N4 C(A7 1.3748(12) . ?
C(M1 C(A3 1.3982(13) . ?
C(M1 C(A2 1.4002(13) . ?
C(M1 C11 1.4903(13) . ?
C(M2 C(A5 1.3958(13) . ?
C(M2 C(A4 1.3992(13) . ?
C(M2 C21 1.4934(13) . ?
C(M3 C(A6 1.3977(13) . ?
C(M3 C(A7 1.3995(13) . ?
C(M3 C31 1.4961(13) . ?
C(M4 C(A1 1.3958(13) . ?
C(M4 C(A8 1.3973(13) . ?
C(M4 C41 1.4946(13) . ?
C(A1 C(B1 1.4424(13) . ?
C(A2 C(B2 1.4421(13) . ?
C(A3 C(B3 1.4441(13) . ?
C(A4 C(B4 1.4402(13) . ?
C(A5 C(B5 1.4457(14) . ?
C(A6 C(B6 1.4434(14) . ?
C(A7 C(B7 1.4419(13) . ?
C(A8 C(B8 1.4399(13) . ?
C(B1 C(B2 1.3583(14) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3570(14) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.3571(14) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.3581(14) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
F10 C14 1.3564(12) . ?
C11 C12 1.3977(14) . ?
C11 C16 1.3995(14) . ?
C12 C13 1.3942(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.3804(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.3780(15) . ?
C15 C16 1.3894(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
F20 C24 1.3633(13) . ?
C21 C22 1.3955(15) . ?
C21 C26 1.3999(16) . ?
C22 C23 1.3961(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(2) . ?
C25 C26 1.3904(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F30 C34 1.3568(12) . ?
C31 C36 1.3952(14) . ?
C31 C32 1.3982(14) . ?
C32 C33 1.3922(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.3812(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.3777(16) . ?
C35 C36 1.3937(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F40 C44 1.3621(12) . ?
C41 C42 1.3970(14) . ?
C41 C46 1.3972(15) . ?
C42 C43 1.3950(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.3729(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.3776(16) . ?
C45 C46 1.3931(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 O1 1.1819(12) . ?
N6 C1 1.3252(13) . ?
N6 C3 1.3805(13) . ?
N7 C1 1.3494(14) . ?
N7 C2 1.3689(14) . ?
N7 C4 1.4570(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3599(16) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
