#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304221.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_4304221
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                92.8310(10)
_cell_angle_beta                 102.1950(10)
_cell_angle_gamma                100.2390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5380(2)
_cell_length_b                   12.2722(2)
_cell_length_c                   14.2753(3)
_cell_measurement_reflns_used    8558
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.5182
_cell_measurement_theta_min      2.5383
_cell_volume                     1936.30(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      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0262
_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            75018
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.8214
_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    1.462
_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          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         .408
_refine_diff_density_min         -.327
_refine_diff_density_rms         .051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0387
_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)+(0.0480P)²+0.7426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                8929
_reflns_number_total             11277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file006.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33h_200'
_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               4304221
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 0.378141(18) 0.120293(16) 0.251321(13) 0.02260(6) Uani 1 1 d . A .
N1 N 0.40985(11) 0.15783(10) 0.12313(8) 0.0248(2) Uani 1 1 d . . .
N2 N 0.24075(11) -0.00179(10) 0.18666(8) 0.0252(2) Uani 1 1 d . . .
N3 N 0.33708(11) 0.09114(10) 0.37955(8) 0.0257(2) Uani 1 1 d . . .
N4 N 0.50855(11) 0.24957(10) 0.31588(8) 0.0251(2) Uani 1 1 d . . .
C(M1 C 0.25785(13) 0.01058(12) 0.01783(10) 0.0257(3) Uani 1 1 d . . .
C(M2 C 0.17110(13) -0.07098(12) 0.32894(10) 0.0284(3) Uani 1 1 d . . .
C(M3 C 0.48951(13) 0.23823(12) 0.48432(10) 0.0269(3) Uani 1 1 d . . .
C(M4 C 0.57923(13) 0.31761(12) 0.17427(10) 0.0268(3) Uani 1 1 d . . .
C(A1 C 0.49323(13) 0.24483(12) 0.10521(10) 0.0266(3) Uani 1 1 d . . .
C(A2 C 0.34879(13) 0.10572(12) 0.03431(10) 0.0264(3) Uani 1 1 d . . .
C(A3 C 0.21146(13) -0.04061(11) 0.09079(10) 0.0258(3) Uani 1 1 d . . .
C(A4 C 0.17217(13) -0.07705(12) 0.23121(10) 0.0270(3) Uani 1 1 d . . .
C(A5 C 0.24733(14) 0.00998(12) 0.39704(10) 0.0288(3) Uani 1 1 d . . .
C(A6 C 0.39231(14) 0.14865(12) 0.46736(10) 0.0278(3) Uani 1 1 d . . .
C(A7 C 0.54478(13) 0.28207(12) 0.41280(10) 0.0263(3) Uani 1 1 d . . .
C(A8 C 0.58674(13) 0.31671(12) 0.27297(10) 0.0264(3) Uani 1 1 d . . .
C(B1 C 0.48086(15) 0.24973(13) 0.00304(11) 0.0336(3) Uani 1 1 d . . .
H(B1 H 0.5264 0.3031 -0.0278 0.040 Uiso 1 1 calc R . .
C(B2 C 0.39204(15) 0.16394(13) -0.04060(11) 0.0330(3) Uani 1 1 d . . .
H(B2 H 0.3635 0.1455 -0.1080 0.040 Uiso 1 1 calc R . .
C(B3 C 0.12408(14) -0.14315(12) 0.07577(11) 0.0299(3) Uani 1 1 d . . .
H(B3 H 0.0901 -0.1870 0.0163 0.036 Uiso 1 1 calc R . .
C(B4 C 0.09962(14) -0.16516(12) 0.16208(11) 0.0317(3) Uani 1 1 d . . .
H(B4 H 0.0448 -0.2272 0.1747 0.038 Uiso 1 1 calc R . .
C(B5 C 0.24454(16) 0.01874(14) 0.49759(11) 0.0373(4) Uani 1 1 d . . .
H(B5 H 0.1902 -0.0267 0.5277 0.045 Uiso 1 1 calc R . .
C(B6 C 0.33397(16) 0.10395(14) 0.54074(11) 0.0366(4) Uani 1 1 d . . .
H(B6 H 0.3546 0.1296 0.6071 0.044 Uiso 1 1 calc R . .
C(B7 C 0.65006(14) 0.36966(13) 0.43085(11) 0.0314(3) Uani 1 1 d . . .
H(B7 H 0.6929 0.4061 0.4918 0.038 Uiso 1 1 calc R . .
C(B8 C 0.67648(14) 0.39029(13) 0.34481(11) 0.0322(3) Uani 1 1 d . . .
H(B8 H 0.7419 0.4433 0.3339 0.039 Uiso 1 1 calc R . .
F10 F 0.06627(12) -0.17234(11) -0.36300(8) 0.0600(3) Uani 1 1 d . . .
C11 C 0.20674(13) -0.03846(11) -0.08377(10) 0.0258(3) Uani 1 1 d . . .
C12 C 0.28142(14) -0.07195(12) -0.13988(11) 0.0297(3) Uani 1 1 d . . .
H12 H 0.3654 -0.0643 -0.1130 0.036 Uiso 1 1 calc R . .
C13 C 0.23489(16) -0.11641(14) -0.23452(11) 0.0348(3) Uani 1 1 d . . .
H13 H 0.2861 -0.1379 -0.2732 0.042 Uiso 1 1 calc R . .
C14 C 0.11296(16) -0.12843(14) -0.27057(11) 0.0368(4) Uani 1 1 d . . .
C15 C 0.03591(15) -0.09692(14) -0.21782(12) 0.0375(4) Uani 1 1 d . . .
H15 H -0.0483 -0.1065 -0.2449 0.045 Uiso 1 1 calc R . .
C16 C 0.08410(14) -0.05084(13) -0.12422(11) 0.0321(3) Uani 1 1 d . . .
H16 H 0.0324 -0.0273 -0.0870 0.039 Uiso 1 1 calc R . .
F20 F -0.15410(14) -0.39679(12) 0.45396(9) 0.0772(5) Uani 1 1 d . . .
C21 C 0.08399(15) -0.15810(13) 0.36225(11) 0.0324(3) Uani 1 1 d . . .
C22 C 0.12607(17) -0.23429(14) 0.42282(12) 0.0397(4) Uani 1 1 d . . .
H22 H 0.2106 -0.2306 0.4437 0.048 Uiso 1 1 calc R . .
C23 C 0.0458(2) -0.31630(15) 0.45343(13) 0.0477(5) Uani 1 1 d . . .
H23 H 0.0743 -0.3691 0.4944 0.057 Uiso 1 1 calc R . .
C24 C -0.0746(2) -0.31845(16) 0.42281(13) 0.0503(5) Uani 1 1 d . . .
C25 C -0.12060(19) -0.24603(19) 0.36255(15) 0.0558(5) Uani 1 1 d . . .
H25 H -0.2054 -0.2510 0.3421 0.067 Uiso 1 1 calc R . .
C26 C -0.04020(17) -0.16483(17) 0.33184(14) 0.0465(4) Uani 1 1 d . . .
H26 H -0.0702 -0.1136 0.2898 0.056 Uiso 1 1 calc R . .
F30 F 0.65431(13) 0.43591(11) 0.86335(8) 0.0642(4) Uani 1 1 d . . .
C31 C 0.53630(14) 0.29147(12) 0.58544(10) 0.0277(3) Uani 1 1 d . . .
C32 C 0.52161(16) 0.39871(13) 0.60870(11) 0.0362(3) Uani 1 1 d . . .
H32 H 0.4823 0.4382 0.5600 0.043 Uiso 1 1 calc R . .
C33 C 0.56349(18) 0.44924(14) 0.70204(12) 0.0414(4) Uani 1 1 d . . .
H33 H 0.5550 0.5232 0.7174 0.050 Uiso 1 1 calc R . .
C34 C 0.61715(17) 0.38948(15) 0.77091(11) 0.0403(4) Uani 1 1 d . . .
C35 C 0.63399(16) 0.28350(15) 0.75163(11) 0.0390(4) Uani 1 1 d . . .
H35 H 0.6723 0.2444 0.8011 0.047 Uiso 1 1 calc R . .
C36 C 0.59333(15) 0.23494(13) 0.65757(11) 0.0330(3) Uani 1 1 d . . .
H36 H 0.6048 0.1619 0.6425 0.040 Uiso 1 1 calc R . .
F40 F 0.92642(12) 0.62075(11) 0.04897(8) 0.0627(4) Uani 1 1 d . . .
C41 C 0.67081(14) 0.39953(13) 0.14020(10) 0.0299(3) Uani 1 1 d . . .
C42 C 0.67485(19) 0.51268(15) 0.15236(15) 0.0472(4) Uani 1 1 d . . .
H42 H 0.6180 0.5396 0.1823 0.057 Uiso 1 1 calc R . .
C43 C 0.7612(2) 0.58779(16) 0.12126(15) 0.0547(5) Uani 1 1 d . . .
H43 H 0.7640 0.6656 0.1297 0.066 Uiso 1 1 calc R . .
C44 C 0.84102(17) 0.54745(15) 0.07871(12) 0.0424(4) Uani 1 1 d . . .
C45 C 0.84053(16) 0.43623(17) 0.06396(13) 0.0434(4) Uani 1 1 d . . .
H45 H 0.8973 0.4106 0.0332 0.052 Uiso 1 1 calc R . .
C46 C 0.75414(16) 0.36217(14) 0.09562(13) 0.0390(4) Uani 1 1 d . . .
H46 H 0.7521 0.2846 0.0866 0.047 Uiso 1 1 calc R . .
N5 N 0.47435(12) 0.02453(11) 0.25720(9) 0.0302(3) Uani 1 1 d . . .
O1 O 0.49121(12) -0.04868(10) 0.20833(10) 0.0438(4) Uani 0.965(3) 1 d P A 1
O1A O 0.562(3) 0.026(3) 0.339(3) 0.0438(4) Uani 0.035(3) 1 d P A 2
N6 N 0.25692(11) 0.23871(10) 0.23402(9) 0.0279(2) Uani 1 1 d . . .
N7 N 0.15373(14) 0.36555(13) 0.26521(10) 0.0403(3) Uani 1 1 d . . .
C1 C 0.22316(15) 0.29394(14) 0.30198(11) 0.0344(3) Uani 1 1 d . A .
H1A H 0.2452 0.2843 0.3686 0.041 Uiso 1 1 calc R . .
C2 C 0.14265(18) 0.35575(17) 0.16800(13) 0.0455(4) Uani 1 1 d . A .
H2A H 0.0989 0.3958 0.1223 0.055 Uiso 1 1 calc R . .
C3 C 0.20611(16) 0.27794(15) 0.14961(12) 0.0392(4) Uani 1 1 d . A .
H3A H 0.2144 0.2539 0.0875 0.047 Uiso 1 1 calc R . .
C4 C 0.1013(3) 0.4420(2) 0.31757(17) 0.0722(8) Uani 1 1 d . A .
H4A H 0.1185 0.4299 0.3861 0.108 Uiso 1 1 calc R . .
H4B H 0.0136 0.4286 0.2924 0.108 Uiso 1 1 calc R . .
H4C H 0.1364 0.5187 0.3094 0.108 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 89.82(5) . . ?
N5 Fe1 N2 88.60(6) . . ?
N1 Fe1 N2 90.14(5) . . ?
N5 Fe1 N4 95.08(6) . . ?
N1 Fe1 N4 89.98(5) . . ?
N2 Fe1 N4 176.32(5) . . ?
N5 Fe1 N3 94.77(5) . . ?
N1 Fe1 N3 175.41(5) . . ?
N2 Fe1 N3 89.86(5) . . ?
N4 Fe1 N3 89.73(5) . . ?
N5 Fe1 N6 176.33(5) . . ?
N1 Fe1 N6 86.77(5) . . ?
N2 Fe1 N6 90.04(5) . . ?
N4 Fe1 N6 86.29(5) . . ?
N3 Fe1 N6 88.64(5) . . ?
C(A2 N1 C(A1 105.75(11) . . ?
C(A2 N1 Fe1 127.18(9) . . ?
C(A1 N1 Fe1 127.00(9) . . ?
C(A4 N2 C(A3 105.80(11) . . ?
C(A4 N2 Fe1 126.60(9) . . ?
C(A3 N2 Fe1 126.52(9) . . ?
C(A6 N3 C(A5 105.75(11) . . ?
C(A6 N3 Fe1 127.19(9) . . ?
C(A5 N3 Fe1 127.06(10) . . ?
C(A8 N4 C(A7 106.01(11) . . ?
C(A8 N4 Fe1 126.76(9) . . ?
C(A7 N4 Fe1 126.98(9) . . ?
C(A3 C(M1 C(A2 123.60(13) . . ?
C(A3 C(M1 C11 118.25(12) . . ?
C(A2 C(M1 C11 118.15(12) . . ?
C(A5 C(M2 C(A4 123.80(13) . . ?
C(A5 C(M2 C21 118.40(13) . . ?
C(A4 C(M2 C21 117.79(13) . . ?
C(A6 C(M3 C(A7 123.93(13) . . ?
C(A6 C(M3 C31 117.95(12) . . ?
C(A7 C(M3 C31 118.11(13) . . ?
C(A1 C(M4 C(A8 123.75(13) . . ?
C(A1 C(M4 C41 117.85(12) . . ?
C(A8 C(M4 C41 118.37(13) . . ?
N1 C(A1 C(M4 126.01(13) . . ?
N1 C(A1 C(B1 110.14(12) . . ?
C(M4 C(A1 C(B1 123.84(13) . . ?
N1 C(A2 C(M1 125.68(12) . . ?
N1 C(A2 C(B2 110.02(12) . . ?
C(M1 C(A2 C(B2 124.31(13) . . ?
N2 C(A3 C(M1 125.89(13) . . ?
N2 C(A3 C(B3 109.91(12) . . ?
C(M1 C(A3 C(B3 124.20(13) . . ?
N2 C(A4 C(M2 126.12(13) . . ?
N2 C(A4 C(B4 110.10(12) . . ?
C(M2 C(A4 C(B4 123.78(13) . . ?
N3 C(A5 C(M2 125.67(13) . . ?
N3 C(A5 C(B5 110.16(13) . . ?
C(M2 C(A5 C(B5 124.16(13) . . ?
N3 C(A6 C(M3 125.82(13) . . ?
N3 C(A6 C(B6 110.03(13) . . ?
C(M3 C(A6 C(B6 124.14(13) . . ?
N4 C(A7 C(M3 126.08(13) . . ?
N4 C(A7 C(B7 109.80(12) . . ?
C(M3 C(A7 C(B7 124.12(13) . . ?
N4 C(A8 C(M4 125.79(13) . . ?
N4 C(A8 C(B8 110.06(12) . . ?
C(M4 C(A8 C(B8 124.10(13) . . ?
C(B2 C(B1 C(A1 106.93(13) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 107.11(13) . . ?
C(B1 C(B2 H(B2 126.4 . . ?
C(A2 C(B2 H(B2 126.4 . . ?
C(B4 C(B3 C(A3 107.09(13) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.09(13) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.84(13) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.21(14) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.14(13) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.95(13) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C16 C11 C12 118.63(13) . . ?
C16 C11 C(M1 120.75(13) . . ?
C12 C11 C(M1 120.62(13) . . ?
C13 C12 C11 120.96(15) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.11(15) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
F10 C14 C13 118.65(15) . . ?
F10 C14 C15 118.43(16) . . ?
C13 C14 C15 122.92(15) . . ?
C14 C15 C16 118.22(15) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 121.14(15) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C21 C26 118.97(15) . . ?
C22 C21 C(M2 120.35(15) . . ?
C26 C21 C(M2 120.67(15) . . ?
C21 C22 C23 120.80(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.00(18) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 123.47(16) . . ?
C23 C24 F20 118.60(19) . . ?
C25 C24 F20 117.9(2) . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 120.47(19) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.61(14) . . ?
C36 C31 C(M3 121.15(13) . . ?
C32 C31 C(M3 120.23(13) . . ?
C31 C32 C33 121.15(15) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 118.05(16) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
F30 C34 C33 118.88(16) . . ?
F30 C34 C35 118.08(16) . . ?
C33 C34 C35 123.03(15) . . ?
C34 C35 C36 118.12(15) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C31 C36 C35 121.01(15) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 C46 118.56(14) . . ?
C42 C41 C(M4 121.47(15) . . ?
C46 C41 C(M4 119.97(14) . . ?
C41 C42 C43 120.82(18) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 118.47(18) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 F40 118.66(17) . . ?
C43 C44 C45 123.23(15) . . ?
F40 C44 C45 118.11(17) . . ?
C44 C45 C46 117.71(17) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 121.20(16) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O1 N5 O1A 101.4(14) . . ?
O1 N5 Fe1 138.99(12) . . ?
O1A N5 Fe1 119.6(14) . . ?
C1 N6 C3 105.10(13) . . ?
C1 N6 Fe1 127.89(10) . . ?
C3 N6 Fe1 126.86(10) . . ?
C1 N7 C2 107.00(14) . . ?
C1 N7 C4 127.58(16) . . ?
C2 N7 C4 125.41(16) . . ?
N6 C1 N7 111.58(14) . . ?
N6 C1 H1A 124.2 . . ?
N7 C1 H1A 124.2 . . ?
C3 C2 N7 106.41(15) . . ?
C3 C2 H2A 126.8 . . ?
N7 C2 H2A 126.8 . . ?
C2 C3 N6 109.91(15) . . ?
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 1.7477(13) . ?
Fe1 N1 2.0003(11) . ?
Fe1 N2 2.0027(12) . ?
Fe1 N4 2.0129(12) . ?
Fe1 N3 2.0184(11) . ?
Fe1 N6 2.1774(13) . ?
N1 C(A2 1.3767(18) . ?
N1 C(A1 1.3773(17) . ?
N2 C(A4 1.3764(17) . ?
N2 C(A3 1.3773(17) . ?
N3 C(A6 1.3751(18) . ?
N3 C(A5 1.3762(18) . ?
N4 C(A8 1.3737(17) . ?
N4 C(A7 1.3747(18) . ?
C(M1 C(A3 1.3952(19) . ?
C(M1 C(A2 1.3974(19) . ?
C(M1 C11 1.4966(19) . ?
C(M2 C(A5 1.392(2) . ?
C(M2 C(A4 1.396(2) . ?
C(M2 C21 1.4999(19) . ?
C(M3 C(A6 1.395(2) . ?
C(M3 C(A7 1.395(2) . ?
C(M3 C31 1.5014(19) . ?
C(M4 C(A1 1.392(2) . ?
C(M4 C(A8 1.394(2) . ?
C(M4 C41 1.5005(19) . ?
C(A1 C(B1 1.440(2) . ?
C(A2 C(B2 1.4411(19) . ?
C(A3 C(B3 1.4411(19) . ?
C(A4 C(B4 1.438(2) . ?
C(A5 C(B5 1.442(2) . ?
C(A6 C(B6 1.440(2) . ?
C(A7 C(B7 1.440(2) . ?
C(A8 C(B8 1.438(2) . ?
C(B1 C(B2 1.352(2) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.350(2) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.350(2) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.352(2) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
F10 C14 1.3594(18) . ?
C11 C16 1.389(2) . ?
C11 C12 1.392(2) . ?
C12 C13 1.388(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
F20 C24 1.3656(19) . ?
C21 C22 1.386(2) . ?
C21 C26 1.393(3) . ?
C22 C23 1.395(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.360(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F30 C34 1.3600(19) . ?
C31 C36 1.386(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(3) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F40 C44 1.3637(18) . ?
C41 C42 1.382(2) . ?
C41 C46 1.388(2) . ?
C42 C43 1.393(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(3) . ?
C45 C46 1.390(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 O1 1.1788(17) . ?
N5 O1A 1.37(4) . ?
N6 C1 1.319(2) . ?
N6 C3 1.374(2) . ?
N7 C1 1.345(2) . ?
N7 C2 1.364(2) . ?
N7 C4 1.459(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.350(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
