#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306987.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_4306987
loop_
_publ_author_name
'Jianfeng Li'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
New Insights on the Electronic and Molecular Structure of Cyanide-Ligated
Iron(III) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2286
_journal_page_last               2298
_journal_paper_doi               10.1021/ic061463u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C50 H33 Fe N6, 0.4(C5 H5 N), 0.25(C5 H5 N)'
_chemical_formula_sum            'C53.25 H36.25 Fe N6.65'
_chemical_formula_weight         825.09
_chemical_name_common            '[Fe(TPP)(CN)(Py)]0.4Py 0.25Py'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1214(2)
_cell_length_b                   23.5538(4)
_cell_length_c                   14.0324(2)
_cell_measurement_reflns_used    8437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.00
_cell_measurement_theta_min      2.28
_cell_volume                     4232.29(12)
_computing_cell_refinement       'Brucker APEX2/SAINT'
_computing_data_collection       'Brucker APEX2'
_computing_data_reduction        'Brucker SAINT/SHELXTL'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48079
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1713
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.084
_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     583
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0515
_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)+(0.0856P)²+7.1952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                7789
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061463urom20060803_031434.cif
_cod_data_source_block           bcn1042
_cod_original_cell_volume        4232.29(11)
_cod_database_code               4306987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65769(2) 0.198791(13) 0.88166(2) 0.01411(12) Uani 1 1 d . . .
N1 N 0.76691(15) 0.22118(8) 0.81296(14) 0.0164(4) Uani 1 1 d . . .
N2 N 0.56883(15) 0.26340(8) 0.82145(15) 0.0176(4) Uani 1 1 d . . .
N3 N 0.54834(15) 0.17632(8) 0.95108(14) 0.0162(4) Uani 1 1 d . . .
N4 N 0.74838(15) 0.13625(8) 0.94467(14) 0.0160(4) Uani 1 1 d . . .
N5 N 0.57302(18) 0.12149(10) 0.70487(17) 0.0279(5) Uani 1 1 d . . .
N6 N 0.72526(16) 0.25307(9) 0.99390(15) 0.0195(4) Uani 1 1 d . . .
C(A1 C 0.84814(18) 0.18812(10) 0.79687(17) 0.0175(5) Uani 1 1 d . . .
C(A2 C 0.77011(18) 0.27041(10) 0.76150(17) 0.0185(5) Uani 1 1 d . . .
C(A3 C 0.60194(19) 0.30969(10) 0.77640(18) 0.0188(5) Uani 1 1 d . . .
C(A4 C 0.46737(19) 0.27516(10) 0.82747(18) 0.0195(5) Uani 1 1 d . . .
C(A5 C 0.44636(19) 0.19530(10) 0.93390(18) 0.0187(5) Uani 1 1 d . . .
C(A6 C 0.55507(18) 0.13350(10) 1.01965(17) 0.0169(5) Uani 1 1 d . . .
C(A7 C 0.73485(18) 0.10378(10) 1.02285(17) 0.0165(4) Uani 1 1 d . . .
C(A8 C 0.84013(18) 0.11777(10) 0.92293(17) 0.0167(5) Uani 1 1 d . . .
C(B1 C 0.89963(19) 0.21654(11) 0.72998(19) 0.0224(5) Uani 1 1 d . . .
H(B1 H 0.9550 0.2018 0.7036 0.027 Uiso 1 1 calc R . .
C(B2 C 0.85464(19) 0.26806(11) 0.71162(19) 0.0227(5) Uani 1 1 d . . .
H(B2 H 0.8750 0.2973 0.6730 0.027 Uiso 1 1 calc R . .
C(B3 C 0.5197(2) 0.35139(11) 0.75430(19) 0.0235(5) Uani 1 1 d . . .
H(B3 H 0.5234 0.3873 0.7244 0.028 Uiso 1 1 calc R . .
C(B4 C 0.4367(2) 0.32991(11) 0.7840(2) 0.0238(5) Uani 1 1 d . . .
H(B4 H 0.3704 0.3475 0.7776 0.029 Uiso 1 1 calc R . .
C(B5 C 0.38844(19) 0.16244(10) 0.99017(18) 0.0206(5) Uani 1 1 d . . .
H(B5 H 0.3162 0.1661 0.9895 0.025 Uiso 1 1 calc R . .
C(B6 C 0.45585(19) 0.12531(10) 1.04431(18) 0.0191(5) Uani 1 1 d . . .
H(B6 H 0.4402 0.0988 1.0901 0.023 Uiso 1 1 calc R . .
C(B7 C 0.82364(19) 0.06726(10) 1.05434(17) 0.0187(5) Uani 1 1 d . . .
H(B7 H 0.8351 0.0423 1.1088 0.022 Uiso 1 1 calc R . .
C(B8 C 0.88755(18) 0.07512(10) 0.99208(18) 0.0183(5) Uani 1 1 d . . .
H(B8 H 0.9517 0.0561 0.9936 0.022 Uiso 1 1 calc R . .
C(M1 C 0.69851(19) 0.31481(10) 0.75120(18) 0.0193(5) Uani 1 1 d . . .
C(M2 C 0.40683(19) 0.24235(10) 0.87656(18) 0.0200(5) Uani 1 1 d . . .
C(M3 C 0.64404(19) 0.10126(10) 1.05822(17) 0.0173(5) Uani 1 1 d . . .
C(M4 C 0.88380(18) 0.13854(10) 0.84762(18) 0.0179(5) Uani 1 1 d . . .
C1 C 0.72670(19) 0.36998(10) 0.71031(19) 0.0208(5) Uani 1 1 d . . .
C2 C 0.6826(2) 0.38709(11) 0.61553(19) 0.0240(5) Uani 1 1 d . . .
H2A H 0.6334 0.3633 0.5743 0.029 Uiso 1 1 calc R . .
C3 C 0.7103(2) 0.43909(11) 0.5808(2) 0.0269(6) Uani 1 1 d . . .
H3A H 0.6800 0.4506 0.5159 0.032 Uiso 1 1 calc R . .
C4 C 0.7817(2) 0.47396(11) 0.6404(2) 0.0278(6) Uani 1 1 d . . .
H4A H 0.7997 0.5096 0.6168 0.033 Uiso 1 1 calc R . .
C5 C 0.8268(2) 0.45688(12) 0.7344(2) 0.0329(6) Uani 1 1 d . . .
H5A H 0.8763 0.4807 0.7753 0.040 Uiso 1 1 calc R . .
C6 C 0.7999(2) 0.40510(12) 0.7694(2) 0.0309(6) Uani 1 1 d . . .
H6A H 0.8315 0.3935 0.8339 0.037 Uiso 1 1 calc R . .
C7 C 0.2978(2) 0.26179(11) 0.8753(2) 0.0243(5) Uani 1 1 d . . .
C8 C 0.2236(2) 0.26606(11) 0.7877(2) 0.0272(6) Uani 1 1 d . . .
H8A H 0.2418 0.2557 0.7281 0.033 Uiso 1 1 calc R . .
C9 C 0.1233(2) 0.28544(12) 0.7870(3) 0.0335(7) Uani 1 1 d . . .
H9A H 0.0733 0.2882 0.7270 0.040 Uiso 1 1 calc R . .
C10 C 0.0960(2) 0.30068(13) 0.8732(3) 0.0417(8) Uani 1 1 d . . .
H10A H 0.0274 0.3139 0.8725 0.050 Uiso 1 1 calc R . .
C11 C 0.1685(3) 0.29671(14) 0.9603(3) 0.0421(8) Uani 1 1 d . . .
H11A H 0.1499 0.3072 1.0196 0.051 Uiso 1 1 calc R . .
C12 C 0.2692(2) 0.27732(13) 0.9613(2) 0.0338(6) Uani 1 1 d . . .
H12A H 0.3188 0.2747 1.0216 0.041 Uiso 1 1 calc R . .
C13 C 0.63550(18) 0.05871(10) 1.13572(17) 0.0177(5) Uani 1 1 d . . .
C14 C 0.6034(2) 0.00332(11) 1.11029(19) 0.0222(5) Uani 1 1 d . . .
H14A H 0.5952 -0.0089 1.0445 0.027 Uiso 1 1 calc R . .
C15 C 0.5833(2) -0.03424(11) 1.1805(2) 0.0248(5) Uani 1 1 d . . .
H15A H 0.5597 -0.0716 1.1623 0.030 Uiso 1 1 calc R . .
C16 C 0.5977(2) -0.01712(11) 1.2768(2) 0.0267(6) Uani 1 1 d . . .
H16A H 0.5830 -0.0426 1.3246 0.032 Uiso 1 1 calc R . .
C17 C 0.6334(2) 0.03716(12) 1.3035(2) 0.0298(6) Uani 1 1 d . . .
H17A H 0.6449 0.0486 1.3699 0.036 Uiso 1 1 calc R . .
C18 C 0.6524(2) 0.07493(11) 1.23300(19) 0.0258(5) Uani 1 1 d . . .
H18A H 0.6771 0.1121 1.2517 0.031 Uiso 1 1 calc R . .
C19 C 0.97368(19) 0.10734(10) 0.82327(17) 0.0193(5) Uani 1 1 d . . .
C20 C 0.9571(2) 0.05294(11) 0.7831(2) 0.0250(5) Uani 1 1 d . . .
H20A H 0.8903 0.0357 0.7750 0.030 Uiso 1 1 calc R . .
C21 C 1.0381(2) 0.02394(12) 0.7548(2) 0.0286(6) Uani 1 1 d . . .
H21A H 1.0260 -0.0128 0.7266 0.034 Uiso 1 1 calc R . .
C22 C 1.1365(2) 0.04833(12) 0.7677(2) 0.0271(6) Uani 1 1 d . . .
H22A H 1.1915 0.0286 0.7478 0.033 Uiso 1 1 calc R . .
C23 C 1.1540(2) 0.10156(12) 0.80968(19) 0.0253(5) Uani 1 1 d . . .
H23A H 1.2216 0.1180 0.8199 0.030 Uiso 1 1 calc R . .
C24 C 1.07306(19) 0.13124(11) 0.83712(19) 0.0224(5) Uani 1 1 d . . .
H24A H 1.0857 0.1679 0.8654 0.027 Uiso 1 1 calc R . .
C25 C 0.60222(18) 0.14984(10) 0.77263(18) 0.0190(5) Uani 1 1 d . . .
C26 C 0.6699(2) 0.29375(11) 1.0266(2) 0.0263(6) Uani 1 1 d . . .
H26A H 0.5963 0.2945 1.0032 0.032 Uiso 1 1 calc R . .
C27 C 0.7161(3) 0.33480(13) 1.0934(2) 0.0357(7) Uani 1 1 d . . .
H27A H 0.6748 0.3632 1.1149 0.043 Uiso 1 1 calc R . .
C28 C 0.8228(3) 0.33371(13) 1.1279(2) 0.0365(7) Uani 1 1 d . . .
H28A H 0.8562 0.3616 1.1729 0.044 Uiso 1 1 calc R . .
C29 C 0.8805(2) 0.29148(13) 1.0962(2) 0.0315(6) Uani 1 1 d . . .
H29A H 0.9540 0.2894 1.1198 0.038 Uiso 1 1 calc R . .
C30 C 0.8294(2) 0.25225(11) 1.02929(19) 0.0237(5) Uani 1 1 d . . .
H30A H 0.8694 0.2234 1.0073 0.028 Uiso 1 1 calc R . .
N7 N 0.9800(7) 0.0313(6) 0.4954(7) 0.104(3) Uani 0.40 1 d PGU . .
C32 C 0.9417(9) -0.0206(5) 0.5097(8) 0.123(4) Uani 0.40 1 d PGU . .
H32 H 0.9812 -0.0533 0.5016 0.148 Uiso 0.40 1 calc PR . .
C33 C 0.8463(10) -0.0274(4) 0.5358(9) 0.114(4) Uani 0.40 1 d PGU . .
H43A H 0.8218 -0.0644 0.5461 0.137 Uiso 0.40 1 calc PR . .
C34 C 0.7873(7) 0.0196(6) 0.5467(7) 0.113(3) Uani 0.40 1 d PGU . .
H44A H 0.7209 0.0156 0.5625 0.136 Uiso 0.40 1 calc PR . .
C35 C 0.8270(9) 0.0730(5) 0.5341(8) 0.106(3) Uani 0.40 1 d PGU . .
H35 H 0.7893 0.1063 0.5433 0.128 Uiso 0.40 1 calc PR . .
C36 C 0.9220(9) 0.0769(5) 0.5081(7) 0.130(4) Uani 0.40 1 d PGU . .
H46 H 0.9482 0.1136 0.4986 0.156 Uiso 0.40 1 calc PR . .
N8 N 0.4947(8) 0.0747(4) 0.4971(6) 0.0705(12) Uani 0.25 1 d PDU . .
C31 C 0.5814(8) 0.0379(4) 0.5444(6) 0.0686(14) Uani 0.25 1 d PDU . .
H31 H 0.6423 0.0533 0.5856 0.082 Uiso 0.25 1 calc PR . .
C37 C 0.4292(9) 0.0256(4) 0.4749(8) 0.0875(15) Uani 0.25 1 d PDU . .
H37 H 0.3600 0.0391 0.4697 0.105 Uiso 0.25 1 calc PR . .
C39 C 0.4947(8) 0.0747(4) 0.4971(6) 0.0705(12) Uani 0.25 1 d PU . .
H39 H 0.4857 0.1144 0.4860 0.085 Uiso 0.25 1 calc PR . .
C40 C 0.5814(8) 0.0379(4) 0.5444(6) 0.0686(14) Uani 0.25 1 d PU . .
H40 H 0.6423 0.0533 0.5856 0.082 Uiso 0.25 1 calc PR . .
C38 C 0.4292(9) 0.0256(4) 0.4749(8) 0.0875(15) Uani 0.25 1 d PU . .
H38 H 0.3600 0.0391 0.4697 0.105 Uiso 0.25 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C25 Fe1 N1 87.74(9) . . ?
C25 Fe1 N3 92.41(9) . . ?
N1 Fe1 N3 179.80(9) . . ?
C25 Fe1 N4 89.74(9) . . ?
N1 Fe1 N4 89.26(8) . . ?
N3 Fe1 N4 90.62(8) . . ?
C25 Fe1 N2 92.05(9) . . ?
N1 Fe1 N2 90.51(8) . . ?
N3 Fe1 N2 89.60(8) . . ?
N4 Fe1 N2 178.19(8) . . ?
C25 Fe1 N6 176.05(9) . . ?
N1 Fe1 N6 88.30(8) . . ?
N3 Fe1 N6 91.54(8) . . ?
N4 Fe1 N6 90.22(8) . . ?
N2 Fe1 N6 87.98(8) . . ?
C(A2 N1 C(A1 106.13(19) . . ?
C(A2 N1 Fe1 126.47(16) . . ?
C(A1 N1 Fe1 126.98(16) . . ?
C(A3 N2 C(A4 105.91(19) . . ?
C(A3 N2 Fe1 125.88(16) . . ?
C(A4 N2 Fe1 127.67(16) . . ?
C(A5 N3 C(A6 105.65(19) . . ?
C(A5 N3 Fe1 127.43(16) . . ?
C(A6 N3 Fe1 126.57(16) . . ?
C(A8 N4 C(A7 105.76(19) . . ?
C(A8 N4 Fe1 127.38(16) . . ?
C(A7 N4 Fe1 126.81(16) . . ?
C26 N6 C30 117.7(2) . . ?
C26 N6 Fe1 121.77(18) . . ?
C30 N6 Fe1 120.16(17) . . ?
N1 C(A1 C(M4 125.1(2) . . ?
N1 C(A1 C(B1 109.6(2) . . ?
C(M4 C(A1 C(B1 124.8(2) . . ?
N1 C(A2 C(M1 126.3(2) . . ?
N1 C(A2 C(B2 109.9(2) . . ?
C(M1 C(A2 C(B2 123.6(2) . . ?
N2 C(A3 C(M1 125.5(2) . . ?
N2 C(A3 C(B3 110.0(2) . . ?
C(M1 C(A3 C(B3 124.4(2) . . ?
N2 C(A4 C(M2 125.5(2) . . ?
N2 C(A4 C(B4 109.7(2) . . ?
C(M2 C(A4 C(B4 124.5(2) . . ?
N3 C(A5 C(M2 125.4(2) . . ?
N3 C(A5 C(B5 109.8(2) . . ?
C(M2 C(A5 C(B5 124.6(2) . . ?
N3 C(A6 C(M3 125.9(2) . . ?
N3 C(A6 C(B6 110.1(2) . . ?
C(M3 C(A6 C(B6 124.0(2) . . ?
N4 C(A7 C(M3 125.2(2) . . ?
N4 C(A7 C(B7 109.9(2) . . ?
C(M3 C(A7 C(B7 124.4(2) . . ?
N4 C(A8 C(M4 125.5(2) . . ?
N4 C(A8 C(B8 110.0(2) . . ?
C(M4 C(A8 C(B8 124.5(2) . . ?
C(B2 C(B1 C(A1 107.2(2) . . ?
C(B2 C(B1 H(B1 126.4 . . ?
C(A1 C(B1 H(B1 126.4 . . ?
C(B1 C(B2 C(A2 107.1(2) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 107.2(2) . . ?
C(B4 C(B3 H(B3 126.4 . . ?
C(A3 C(B3 H(B3 126.4 . . ?
C(B3 C(B4 C(A4 107.2(2) . . ?
C(B3 C(B4 H(B4 126.4 . . ?
C(A4 C(B4 H(B4 126.4 . . ?
C(B6 C(B5 C(A5 107.3(2) . . ?
C(B6 C(B5 H(B5 126.3 . . ?
C(A5 C(B5 H(B5 126.3 . . ?
C(B5 C(B6 C(A6 107.1(2) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.2(2) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 107.1(2) . . ?
C(B7 C(B8 H(B8 126.5 . . ?
C(A8 C(B8 H(B8 126.5 . . ?
C(A2 C(M1 C(A3 122.6(2) . . ?
C(A2 C(M1 C1 118.3(2) . . ?
C(A3 C(M1 C1 119.1(2) . . ?
C(A4 C(M2 C(A5 122.9(2) . . ?
C(A4 C(M2 C7 118.0(2) . . ?
C(A5 C(M2 C7 118.8(2) . . ?
C(A7 C(M3 C(A6 123.2(2) . . ?
C(A7 C(M3 C13 119.5(2) . . ?
C(A6 C(M3 C13 117.1(2) . . ?
C(A1 C(M4 C(A8 122.2(2) . . ?
C(A1 C(M4 C19 119.3(2) . . ?
C(A8 C(M4 C19 118.5(2) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 C(M1 122.1(2) . . ?
C6 C1 C(M1 118.8(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 C(M2 120.5(3) . . ?
C8 C7 C(M2 120.9(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C7 C12 C11 120.8(3) . . ?
C7 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 C(M3 120.5(2) . . ?
C14 C13 C(M3 120.4(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 120.5(2) . . ?
C13 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C24 C19 C20 119.0(2) . . ?
C24 C19 C(M4 122.1(2) . . ?
C20 C19 C(M4 118.9(2) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
N5 C25 Fe1 176.4(2) . . ?
N6 C26 C27 122.5(3) . . ?
N6 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
N6 C30 C29 122.9(3) . . ?
N6 C30 H30A 118.5 . . ?
C29 C30 H30A 118.5 . . ?
C32 N7 C36 140(2) 3_756 . ?
C32 N7 C32 101(2) 3_756 . ?
C36 N7 C32 117.4 . . ?
C36 N7 N7 158.4(9) . 3_756 ?
N7 C32 C33 121.9 . . ?
N7 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.7 . . ?
C34 C33 H43A 120.1 . . ?
C32 C33 H43A 120.1 . . ?
C33 C34 C35 118.7 . . ?
C33 C34 H44A 120.7 . . ?
C35 C34 H44A 120.7 . . ?
C36 C35 C34 118.7 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
N7 C36 C35 123.5 . . ?
N7 C36 H46 118.3 . . ?
C35 C36 H46 118.3 . . ?
C37 N8 C31 89.5(7) . . ?
N8 C31 C37 117.9(9) . 3_656 ?
N8 C31 H31 121.0 . . ?
C37 C31 H31 121.0 3_656 . ?
N8 C37 C31 149.2(11) . 3_656 ?
N8 C37 H37 105.4 . . ?
C31 C37 H37 105.4 3_656 . ?
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 C25 1.927(3) . ?
Fe1 N1 1.966(2) . ?
Fe1 N3 1.974(2) . ?
Fe1 N4 1.977(2) . ?
Fe1 N2 1.990(2) . ?
Fe1 N6 2.072(2) . ?
N1 C(A2 1.371(3) . ?
N1 C(A1 1.378(3) . ?
N2 C(A3 1.377(3) . ?
N2 C(A4 1.380(3) . ?
N3 C(A5 1.381(3) . ?
N3 C(A6 1.383(3) . ?
N4 C(A8 1.376(3) . ?
N4 C(A7 1.380(3) . ?
N5 C25 1.157(3) . ?
N6 C26 1.343(3) . ?
N6 C30 1.348(3) . ?
C(A1 C(M4 1.394(3) . ?
C(A1 C(B1 1.436(3) . ?
C(A2 C(M1 1.392(3) . ?
C(A2 C(B2 1.436(3) . ?
C(A3 C(M1 1.393(3) . ?
C(A3 C(B3 1.441(3) . ?
C(A4 C(M2 1.393(3) . ?
C(A4 C(B4 1.445(3) . ?
C(A5 C(M2 1.401(3) . ?
C(A5 C(B5 1.436(3) . ?
C(A6 C(M3 1.399(3) . ?
C(A6 C(B6 1.431(3) . ?
C(A7 C(M3 1.389(3) . ?
C(A7 C(B7 1.438(3) . ?
C(A8 C(M4 1.396(3) . ?
C(A8 C(B8 1.440(3) . ?
C(B1 C(B2 1.349(4) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.347(4) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.353(4) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.349(3) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C(M1 C1 1.499(3) . ?
C(M2 C7 1.498(3) . ?
C(M3 C13 1.501(3) . ?
C(M4 C19 1.491(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.396(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.390(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.392(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.388(4) . ?
C13 C14 1.393(3) . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.394(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.392(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
N7 C32 1.076(19) 3_756 ?
N7 C36 1.3492 . ?
N7 C32 1.3536 . ?
N7 N7 1.56(3) 3_756 ?
C32 C33 1.3873 . ?
C32 H32 0.9500 . ?
C33 C34 1.3799 . ?
C33 H43A 0.9500 . ?
C34 C35 1.3865 . ?
C34 H44A 0.9500 . ?
C35 C36 1.3767 . ?
C35 H35 0.9500 . ?
C36 H46 0.9500 . ?
N8 C37 1.433(11) . ?
N8 C31 1.469(12) . ?
C31 C37 1.523(10) 3_656 ?
C31 H31 0.9500 . ?
C37 C31 1.523(10) 3_656 ?
C37 H37 0.9500 . ?
