#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304219.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_4304219
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                92.7860(10)
_cell_angle_beta                 102.4470(10)
_cell_angle_gamma                99.8760(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4758(2)
_cell_length_b                   12.2062(3)
_cell_length_c                   14.3005(3)
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5102
_cell_measurement_theta_min      2.5485
_cell_volume                     1919.45(7)
_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      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0266
_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            58199
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8200
_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    1.475
_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         .401
_refine_diff_density_min         -.326
_refine_diff_density_rms         .053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0358
_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)+(0.0456P)²+0.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                9193
_reflns_number_total             11154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file004.cif
_cod_data_source_block           '[FeTPfP1MeImNO]-triclinic_(ns33h_150_0m'
_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               4304219
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 0.378293(16) 0.120788(15) 0.251831(12) 0.01691(5) Uani 1 1 d . . .
N1 N 0.40975(10) 0.15854(9) 0.12380(8) 0.0186(2) Uani 1 1 d . . .
N2 N 0.24004(10) -0.00106(9) 0.18694(8) 0.0188(2) Uani 1 1 d . . .
N3 N 0.33748(10) 0.09146(9) 0.37984(8) 0.0194(2) Uani 1 1 d . . .
N4 N 0.50961(10) 0.24970(9) 0.31645(8) 0.0189(2) Uani 1 1 d . . .
C(M1 C 0.25730(12) 0.01079(11) 0.01850(9) 0.0191(2) Uani 1 1 d . . .
C(M2 C 0.16978(12) -0.06995(11) 0.32895(9) 0.0214(3) Uani 1 1 d . . .
C(M3 C 0.49116(12) 0.23824(11) 0.48475(9) 0.0206(2) Uani 1 1 d . . .
C(M4 C 0.57991(12) 0.31849(11) 0.17512(9) 0.0201(2) Uani 1 1 d . . .
C(A1 C 0.49298(12) 0.24580(11) 0.10597(9) 0.0205(2) Uani 1 1 d . . .
C(A2 C 0.34850(12) 0.10639(11) 0.03498(9) 0.0202(2) Uani 1 1 d . . .
C(A3 C 0.21087(12) -0.04047(11) 0.09132(9) 0.0196(2) Uani 1 1 d . . .
C(A4 C 0.17100(12) -0.07609(11) 0.23134(9) 0.0205(2) Uani 1 1 d . . .
C(A5 C 0.24697(12) 0.01069(11) 0.39712(9) 0.0214(2) Uani 1 1 d . . .
C(A6 C 0.39350(12) 0.14871(11) 0.46781(9) 0.0210(2) Uani 1 1 d . . .
C(A7 C 0.54628(12) 0.28232(11) 0.41332(9) 0.0199(2) Uani 1 1 d . . .
C(A8 C 0.58795(12) 0.31718(11) 0.27384(9) 0.0197(2) Uani 1 1 d . . .
C(B1 C 0.48013(13) 0.25138(12) 0.00398(10) 0.0249(3) Uani 1 1 d . . .
H(B1 H 0.5254 0.3052 -0.0267 0.030 Uiso 1 1 calc R . .
C(B2 C 0.39102(13) 0.16511(12) -0.03972(10) 0.0244(3) Uani 1 1 d . . .
H(B2 H 0.3620 0.1468 -0.1070 0.029 Uiso 1 1 calc R . .
C(B3 C 0.12320(12) -0.14325(11) 0.07625(10) 0.0227(3) Uani 1 1 d . . .
H(B3 H 0.0894 -0.1875 0.0170 0.027 Uiso 1 1 calc R . .
C(B4 C 0.09827(13) -0.16477(12) 0.16247(10) 0.0237(3) Uani 1 1 d . . .
H(B4 H 0.0432 -0.2267 0.1752 0.028 Uiso 1 1 calc R . .
C(B5 C 0.24465(14) 0.01920(13) 0.49770(10) 0.0276(3) Uani 1 1 d . . .
H(B5 H 0.1899 -0.0261 0.5276 0.033 Uiso 1 1 calc R . .
C(B6 C 0.33530(14) 0.10402(13) 0.54116(10) 0.0271(3) Uani 1 1 d . . .
H(B6 H 0.3566 0.1294 0.6076 0.032 Uiso 1 1 calc R . .
C(B7 C 0.65205(12) 0.36989(12) 0.43163(10) 0.0234(3) Uani 1 1 d . . .
H(B7 H 0.6950 0.4063 0.4926 0.028 Uiso 1 1 calc R . .
C(B8 C 0.67886(13) 0.39065(12) 0.34566(10) 0.0241(3) Uani 1 1 d . . .
H(B8 H 0.7447 0.4434 0.3349 0.029 Uiso 1 1 calc R . .
F10 F 0.06796(10) -0.17441(10) -0.36190(7) 0.0452(3) Uani 1 1 d . . .
C11 C 0.20691(12) -0.03868(11) -0.08277(9) 0.0195(2) Uani 1 1 d . . .
C12 C 0.28313(12) -0.07098(11) -0.13876(10) 0.0222(3) Uani 1 1 d . . .
H12 H 0.3678 -0.0621 -0.1117 0.027 Uiso 1 1 calc R . .
C13 C 0.23716(14) -0.11582(12) -0.23329(10) 0.0262(3) Uani 1 1 d . . .
H13 H 0.2894 -0.1363 -0.2717 0.031 Uiso 1 1 calc R . .
C14 C 0.11406(14) -0.12973(12) -0.26981(10) 0.0274(3) Uani 1 1 d . . .
C15 C 0.03533(13) -0.09977(13) -0.21718(10) 0.0275(3) Uani 1 1 d . . .
H15 H -0.0494 -0.1108 -0.2443 0.033 Uiso 1 1 calc R . .
C16 C 0.08301(12) -0.05316(12) -0.12363(10) 0.0239(3) Uani 1 1 d . . .
H16 H 0.0303 -0.0306 -0.0866 0.029 Uiso 1 1 calc R . .
F20 F -0.15856(12) -0.39360(10) 0.45402(8) 0.0571(3) Uani 1 1 d . . .
C21 C 0.08192(13) -0.15670(12) 0.36173(10) 0.0245(3) Uani 1 1 d . . .
C22 C 0.12395(15) -0.23292(13) 0.42368(11) 0.0298(3) Uani 1 1 d . . .
H22 H 0.2089 -0.2294 0.4454 0.036 Uiso 1 1 calc R . .
C23 C 0.04298(17) -0.31447(14) 0.45437(11) 0.0358(4) Uani 1 1 d . . .
H23 H 0.0714 -0.3672 0.4961 0.043 Uiso 1 1 calc R . .
C24 C -0.07855(17) -0.31603(14) 0.42250(11) 0.0381(4) Uani 1 1 d . . .
C25 C -0.12429(16) -0.24321(16) 0.36117(13) 0.0402(4) Uani 1 1 d . . .
H25 H -0.2094 -0.2475 0.3402 0.048 Uiso 1 1 calc R . .
C26 C -0.04301(15) -0.16288(14) 0.33042(12) 0.0334(3) Uani 1 1 d . . .
H26 H -0.0728 -0.1117 0.2876 0.040 Uiso 1 1 calc R . .
F30 F 0.65421(11) 0.43590(9) 0.86388(7) 0.0474(3) Uani 1 1 d . . .
C31 C 0.53815(12) 0.29172(11) 0.58579(9) 0.0209(2) Uani 1 1 d . . .
C32 C 0.52283(14) 0.39977(12) 0.60869(10) 0.0272(3) Uani 1 1 d . . .
H32 H 0.4836 0.4396 0.5597 0.033 Uiso 1 1 calc R . .
C33 C 0.56397(15) 0.45022(13) 0.70199(11) 0.0310(3) Uani 1 1 d . . .
H33 H 0.5550 0.5245 0.7172 0.037 Uiso 1 1 calc R . .
C34 C 0.61808(14) 0.38950(13) 0.77154(10) 0.0297(3) Uani 1 1 d . . .
C35 C 0.63541(14) 0.28290(13) 0.75225(10) 0.0289(3) Uani 1 1 d . . .
H35 H 0.6739 0.2434 0.8019 0.035 Uiso 1 1 calc R . .
C36 C 0.59523(13) 0.23420(12) 0.65819(10) 0.0251(3) Uani 1 1 d . . .
H36 H 0.6070 0.1607 0.6433 0.030 Uiso 1 1 calc R . .
F40 F 0.92723(10) 0.62073(9) 0.04835(7) 0.0446(3) Uani 1 1 d . . .
C41 C 0.67165(12) 0.40002(12) 0.14127(9) 0.0222(3) Uani 1 1 d . . .
C42 C 0.67695(16) 0.51454(13) 0.15490(12) 0.0328(3) Uani 1 1 d . . .
H42 H 0.6210 0.5419 0.1859 0.039 Uiso 1 1 calc R . .
C43 C 0.76321(17) 0.58958(14) 0.12363(12) 0.0379(4) Uani 1 1 d . . .
H43 H 0.7672 0.6678 0.1333 0.045 Uiso 1 1 calc R . .
C44 C 0.84191(14) 0.54783(14) 0.07873(10) 0.0307(3) Uani 1 1 d . . .
C45 C 0.83971(14) 0.43566(14) 0.06243(11) 0.0308(3) Uani 1 1 d . . .
H45 H 0.8952 0.4094 0.0302 0.037 Uiso 1 1 calc R . .
C46 C 0.75362(14) 0.36178(13) 0.09459(11) 0.0284(3) Uani 1 1 d . . .
H46 H 0.7506 0.2837 0.0845 0.034 Uiso 1 1 calc R . .
N5 N 0.47469(11) 0.02371(10) 0.25722(8) 0.0228(2) Uani 1 1 d . . .
O1 O 0.49154(10) -0.04948(9) 0.20768(8) 0.0328(2) Uani 1 1 d . . .
N6 N 0.25709(10) 0.24061(10) 0.23460(8) 0.0214(2) Uani 1 1 d . . .
N7 N 0.15314(12) 0.36867(11) 0.26592(9) 0.0303(3) Uani 1 1 d . . .
C1 C 0.22332(13) 0.29624(12) 0.30274(10) 0.0258(3) Uani 1 1 d . . .
H1A H 0.2457 0.2864 0.3693 0.031 Uiso 1 1 calc R . .
C2 C 0.14204(16) 0.35953(15) 0.16862(11) 0.0339(3) Uani 1 1 d . . .
H2A H 0.0983 0.4004 0.1230 0.041 Uiso 1 1 calc R . .
C3 C 0.20578(14) 0.28071(13) 0.15010(10) 0.0291(3) Uani 1 1 d . . .
H3A H 0.2139 0.2566 0.0880 0.035 Uiso 1 1 calc R . .
C4 C 0.1012(2) 0.4459(2) 0.31824(14) 0.0544(6) Uani 1 1 d . . .
H4A H 0.1159 0.4315 0.3862 0.082 Uiso 1 1 calc R . .
H4B H 0.0135 0.4354 0.2913 0.082 Uiso 1 1 calc R . .
H4C H 0.1391 0.5228 0.3124 0.082 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 89.65(5) . . ?
N5 Fe1 N2 88.44(5) . . ?
N1 Fe1 N2 90.10(4) . . ?
N5 Fe1 N4 95.16(5) . . ?
N1 Fe1 N4 89.96(4) . . ?
N2 Fe1 N4 176.40(4) . . ?
N5 Fe1 N3 94.91(5) . . ?
N1 Fe1 N3 175.44(5) . . ?
N2 Fe1 N3 89.88(4) . . ?
N4 Fe1 N3 89.77(4) . . ?
N5 Fe1 N6 176.10(5) . . ?
N1 Fe1 N6 86.73(4) . . ?
N2 Fe1 N6 90.15(4) . . ?
N4 Fe1 N6 86.26(4) . . ?
N3 Fe1 N6 88.72(4) . . ?
C(A1 N1 C(A2 105.68(10) . . ?
C(A1 N1 Fe1 127.02(9) . . ?
C(A2 N1 Fe1 127.22(9) . . ?
C(A4 N2 C(A3 105.74(10) . . ?
C(A4 N2 Fe1 126.56(9) . . ?
C(A3 N2 Fe1 126.58(9) . . ?
C(A5 N3 C(A6 105.71(10) . . ?
C(A5 N3 Fe1 127.09(9) . . ?
C(A6 N3 Fe1 127.20(9) . . ?
C(A8 N4 C(A7 105.83(10) . . ?
C(A8 N4 Fe1 126.92(9) . . ?
C(A7 N4 Fe1 127.04(9) . . ?
C(A3 C(M1 C(A2 123.66(12) . . ?
C(A3 C(M1 C11 118.34(11) . . ?
C(A2 C(M1 C11 118.00(11) . . ?
C(A5 C(M2 C(A4 123.68(12) . . ?
C(A5 C(M2 C21 118.56(12) . . ?
C(A4 C(M2 C21 117.75(12) . . ?
C(A6 C(M3 C(A7 124.01(12) . . ?
C(A6 C(M3 C31 117.87(11) . . ?
C(A7 C(M3 C31 118.11(12) . . ?
C(A1 C(M4 C(A8 123.66(12) . . ?
C(A1 C(M4 C41 117.90(11) . . ?
C(A8 C(M4 C41 118.42(11) . . ?
N1 C(A1 C(M4 126.03(12) . . ?
N1 C(A1 C(B1 110.31(11) . . ?
C(M4 C(A1 C(B1 123.65(12) . . ?
N1 C(A2 C(M1 125.57(12) . . ?
N1 C(A2 C(B2 110.07(11) . . ?
C(M1 C(A2 C(B2 124.36(12) . . ?
N2 C(A3 C(M1 125.78(12) . . ?
N2 C(A3 C(B3 110.00(11) . . ?
C(M1 C(A3 C(B3 124.22(12) . . ?
N2 C(A4 C(M2 126.23(12) . . ?
N2 C(A4 C(B4 110.23(11) . . ?
C(M2 C(A4 C(B4 123.53(12) . . ?
N3 C(A5 C(M2 125.70(12) . . ?
N3 C(A5 C(B5 110.19(12) . . ?
C(M2 C(A5 C(B5 124.10(12) . . ?
N3 C(A6 C(M3 125.73(12) . . ?
N3 C(A6 C(B6 110.12(12) . . ?
C(M3 C(A6 C(B6 124.14(12) . . ?
N4 C(A7 C(M3 126.03(12) . . ?
N4 C(A7 C(B7 109.94(11) . . ?
C(M3 C(A7 C(B7 124.03(12) . . ?
N4 C(A8 C(M4 125.70(12) . . ?
N4 C(A8 C(B8 110.34(11) . . ?
C(M4 C(A8 C(B8 123.92(12) . . ?
C(B2 C(B1 C(A1 106.73(12) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 107.14(12) . . ?
C(B1 C(B2 H(B2 126.4 . . ?
C(A2 C(B2 H(B2 126.4 . . ?
C(B4 C(B3 C(A3 107.03(12) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 106.99(12) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.84(12) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.12(12) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.23(12) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.61(12) . . ?
C(B7 C(B8 H(B8 126.7 . . ?
C(A8 C(B8 H(B8 126.7 . . ?
C16 C11 C12 118.52(12) . . ?
C16 C11 C(M1 120.77(12) . . ?
C12 C11 C(M1 120.70(12) . . ?
C13 C12 C11 121.04(13) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 118.16(13) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
F10 C14 C13 118.67(13) . . ?
F10 C14 C15 118.48(13) . . ?
C13 C14 C15 122.85(13) . . ?
C14 C15 C16 118.22(13) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 121.19(13) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C21 C26 118.91(14) . . ?
C22 C21 C(M2 120.32(13) . . ?
C26 C21 C(M2 120.76(14) . . ?
C21 C22 C23 120.86(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 117.90(16) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
F20 C24 C23 118.42(17) . . ?
F20 C24 C25 118.19(17) . . ?
C23 C24 C25 123.39(15) . . ?
C24 C25 C26 118.30(16) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C21 120.64(16) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 118.85(12) . . ?
C36 C31 C(M3 120.99(12) . . ?
C32 C31 C(M3 120.15(12) . . ?
C33 C32 C31 121.10(14) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.02(14) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
F30 C34 C35 118.35(14) . . ?
F30 C34 C33 118.75(14) . . ?
C35 C34 C33 122.89(13) . . ?
C34 C35 C36 118.35(14) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 120.77(13) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C46 118.59(13) . . ?
C42 C41 C(M4 121.37(13) . . ?
C46 C41 C(M4 120.04(13) . . ?
C41 C42 C43 120.83(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 118.28(15) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
F40 C44 C43 118.70(15) . . ?
F40 C44 C45 118.03(15) . . ?
C43 C44 C45 123.26(14) . . ?
C44 C45 C46 117.81(14) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C45 C46 C41 121.22(14) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
O1 N5 Fe1 138.89(11) . . ?
C1 N6 C3 105.16(12) . . ?
C1 N6 Fe1 127.81(9) . . ?
C3 N6 Fe1 126.88(9) . . ?
C1 N7 C2 107.10(12) . . ?
C1 N7 C4 127.52(14) . . ?
C2 N7 C4 125.35(14) . . ?
N6 C1 N7 111.49(12) . . ?
N6 C1 H1A 124.3 . . ?
N7 C1 H1A 124.3 . . ?
C3 C2 N7 106.37(13) . . ?
C3 C2 H2A 126.8 . . ?
N7 C2 H2A 126.8 . . ?
C2 C3 N6 109.87(13) . . ?
C2 C3 H3A 125.1 . . ?
N6 C3 H3A 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 1.7480(12) . ?
Fe1 N1 2.0012(11) . ?
Fe1 N2 2.0030(11) . ?
Fe1 N4 2.0114(11) . ?
Fe1 N3 2.0185(11) . ?
Fe1 N6 2.1725(12) . ?
N1 C(A1 1.3762(16) . ?
N1 C(A2 1.3769(16) . ?
N2 C(A4 1.3762(16) . ?
N2 C(A3 1.3773(16) . ?
N3 C(A5 1.3766(17) . ?
N3 C(A6 1.3770(16) . ?
N4 C(A8 1.3744(16) . ?
N4 C(A7 1.3756(16) . ?
C(M1 C(A3 1.3956(18) . ?
C(M1 C(A2 1.4002(18) . ?
C(M1 C11 1.4935(17) . ?
C(M2 C(A5 1.3926(19) . ?
C(M2 C(A4 1.3976(18) . ?
C(M2 C21 1.4978(18) . ?
C(M3 C(A6 1.3950(19) . ?
C(M3 C(A7 1.3958(18) . ?
C(M3 C31 1.5021(17) . ?
C(M4 C(A1 1.3950(18) . ?
C(M4 C(A8 1.3958(18) . ?
C(M4 C41 1.4967(18) . ?
C(A1 C(B1 1.4402(18) . ?
C(A2 C(B2 1.4395(18) . ?
C(A3 C(B3 1.4422(18) . ?
C(A4 C(B4 1.4388(18) . ?
C(A5 C(B5 1.4433(18) . ?
C(A6 C(B6 1.4410(18) . ?
C(A7 C(B7 1.4405(18) . ?
C(A8 C(B8 1.4405(18) . ?
C(B1 C(B2 1.3551(19) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3524(19) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.353(2) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.3552(19) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
F10 C14 1.3574(16) . ?
C11 C16 1.3927(19) . ?
C11 C12 1.3968(18) . ?
C12 C13 1.3882(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(2) . ?
C15 C16 1.3844(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
F20 C24 1.3655(18) . ?
C21 C22 1.390(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(3) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F30 C34 1.3592(16) . ?
C31 C36 1.3893(19) . ?
C31 C32 1.393(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(2) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F40 C44 1.3642(16) . ?
C41 C42 1.391(2) . ?
C41 C46 1.393(2) . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(2) . ?
C45 C46 1.390(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N5 O1 1.1807(15) . ?
N6 C1 1.3228(17) . ?
N6 C3 1.3770(18) . ?
N7 C1 1.3469(19) . ?
N7 C2 1.3668(19) . ?
N7 C4 1.456(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.353(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
