#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314191.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_4314191
loop_
_publ_author_name
'Graeme R. A. Wyllie'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
 Five- to Six-Coordination in (Nitrosyl)iron(II) Porphyrinates: Effects of
 Binding the Sixth Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5722
_journal_page_last               5734
_journal_paper_doi               10.1021/ic034473t
_journal_volume                  42
_journal_year                    2003
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C51 H38 Fe N7 O'
_chemical_formula_sum            'C51 H38 Fe N7 O'
_chemical_formula_weight         820.73
_chemical_melting_point          ?
_chemical_name_common            '[Fe(TPP)(NO)(4-NMe2Py)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.1900(10)
_cell_angle_beta                 93.1130(10)
_cell_angle_gamma                105.6130(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8807(7)
_cell_length_b                   11.1420(7)
_cell_length_c                   17.1221(10)
_cell_measurement_reflns_used    12106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.501
_cell_measurement_theta_min      2.323
_cell_volume                     1995.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25350
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        'no measurable decay'
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.920798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.5555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                9401
_reflns_number_total             12106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034473tsi20030505_025109_1.cif
_cod_data_source_block           dimeth
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314191
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 0.34951(2) 0.18815(2) 0.216152(13) 0.01476(6) Uani 1 1 d . . .
N1 N 0.20753(12) 0.24094(12) 0.15776(7) 0.0163(2) Uani 1 1 d . . .
N2 N 0.46326(12) 0.36311(12) 0.20879(8) 0.0166(2) Uani 1 1 d . . .
N3 N 0.48636(12) 0.14236(12) 0.28239(7) 0.0159(2) Uani 1 1 d . . .
N4 N 0.23168(12) 0.01889(12) 0.22901(7) 0.0161(2) Uani 1 1 d . . .
N5 N 0.40419(12) 0.13209(12) 0.13235(8) 0.0183(3) Uani 1 1 d . . .
O1 O 0.42843(13) 0.04243(12) 0.10964(8) 0.0298(3) Uani 1 1 d . . .
N6 N 0.27198(13) 0.22979(13) 0.33117(8) 0.0202(3) Uani 1 1 d . . .
C(A1 C 0.08560(14) 0.16788(14) 0.13815(9) 0.0170(3) Uani 1 1 d . . .
C(A2 C 0.21518(15) 0.35394(14) 0.12335(9) 0.0176(3) Uani 1 1 d . . .
C(A3 C 0.43753(14) 0.45884(14) 0.16609(9) 0.0173(3) Uani 1 1 d . . .
C(A4 C 0.58857(14) 0.40707(14) 0.23723(9) 0.0167(3) Uani 1 1 d . . .
C(A5 C 0.60828(14) 0.21574(14) 0.30162(9) 0.0165(3) Uani 1 1 d . . .
C(A6 C 0.47883(14) 0.02953(14) 0.31695(9) 0.0167(3) Uani 1 1 d . . .
C(A7 C 0.25989(14) -0.07915(14) 0.26803(9) 0.0168(3) Uani 1 1 d . . .
C(A8 C 0.10747(14) -0.02581(14) 0.19878(9) 0.0173(3) Uani 1 1 d . . .
C(B1 C 0.01462(15) 0.23780(15) 0.09211(9) 0.0204(3) Uani 1 1 d . . .
H(B1 H -0.0718 0.2090 0.0725 0.024 Uiso 1 1 calc R . .
C(B2 C 0.09477(15) 0.35226(15) 0.08231(9) 0.0207(3) Uani 1 1 d . . .
H(B2 H 0.0757 0.4187 0.0539 0.025 Uiso 1 1 calc R . .
C(B3 C 0.54848(15) 0.56522(15) 0.16841(9) 0.0196(3) Uani 1 1 d . . .
H(B3 H 0.5548 0.6427 0.1437 0.023 Uiso 1 1 calc R . .
C(B4 C 0.64177(15) 0.53350(15) 0.21255(9) 0.0202(3) Uani 1 1 d . . .
H(B4 H 0.7258 0.5845 0.2249 0.024 Uiso 1 1 calc R . .
C(B5 C 0.67746(15) 0.14734(15) 0.34996(9) 0.0195(3) Uani 1 1 d . . .
H(B5 H 0.7630 0.1769 0.3710 0.023 Uiso 1 1 calc R . .
C(B6 C 0.59722(15) 0.03278(15) 0.35968(9) 0.0195(3) Uani 1 1 d . . .
H(B6 H 0.6157 -0.0330 0.3891 0.023 Uiso 1 1 calc R . .
C(B7 C 0.15117(14) -0.18744(14) 0.26145(9) 0.0188(3) Uani 1 1 d . . .
H(B7 H 0.1462 -0.2668 0.2832 0.023 Uiso 1 1 calc R . .
C(B8 C 0.05764(15) -0.15444(14) 0.21843(9) 0.0190(3) Uani 1 1 d . . .
H(B8 H -0.0252 -0.2064 0.2040 0.023 Uiso 1 1 calc R . .
C(M1 C 0.32222(15) 0.45650(14) 0.12547(9) 0.0173(3) Uani 1 1 d . . .
C(M2 C 0.65781(14) 0.33970(14) 0.28071(9) 0.0175(3) Uani 1 1 d . . .
C(M3 C 0.37368(14) -0.07550(14) 0.31061(9) 0.0167(3) Uani 1 1 d . . .
C(M4 C 0.03692(14) 0.04352(14) 0.15750(9) 0.0175(3) Uani 1 1 d . . .
C11 C 0.31422(14) 0.56834(14) 0.07930(9) 0.0176(3) Uani 1 1 d . . .
C12 C 0.35808(16) 0.58321(16) 0.00400(10) 0.0231(3) Uani 1 1 d . . .
H12 H 0.3919 0.5215 -0.0182 0.028 Uiso 1 1 calc R . .
C13 C 0.35279(16) 0.68777(16) -0.03888(10) 0.0247(3) Uani 1 1 d . . .
H13 H 0.3823 0.6967 -0.0903 0.030 Uiso 1 1 calc R . .
C14 C 0.30459(15) 0.77897(15) -0.00679(10) 0.0229(3) Uani 1 1 d . . .
H14 H 0.3036 0.8517 -0.0354 0.028 Uiso 1 1 calc R . .
C15 C 0.25782(16) 0.76324(16) 0.06733(10) 0.0244(3) Uani 1 1 d . . .
H15 H 0.2227 0.8244 0.0891 0.029 Uiso 1 1 calc R . .
C16 C 0.26209(16) 0.65832(15) 0.10986(10) 0.0222(3) Uani 1 1 d . . .
H16 H 0.2290 0.6479 0.1604 0.027 Uiso 1 1 calc R . .
C21 C 0.79397(15) 0.40268(15) 0.30590(9) 0.0196(3) Uani 1 1 d . . .
C22 C 0.82326(18) 0.47496(17) 0.37407(10) 0.0284(4) Uani 1 1 d . . .
H22 H 0.7564 0.4875 0.4038 0.034 Uiso 1 1 calc R . .
C23 C 0.9503(2) 0.52920(19) 0.39918(12) 0.0390(5) Uani 1 1 d . . .
H23 H 0.9697 0.5769 0.4465 0.047 Uiso 1 1 calc R . .
C24 C 1.04794(18) 0.51363(19) 0.35536(14) 0.0402(5) Uani 1 1 d . . .
H24 H 1.1345 0.5499 0.3728 0.048 Uiso 1 1 calc R . .
C25 C 1.01985(18) 0.4457(2) 0.28655(15) 0.0406(5) Uani 1 1 d . . .
H25 H 1.0871 0.4371 0.2557 0.049 Uiso 1 1 calc R . .
C26 C 0.89330(16) 0.38916(17) 0.26162(12) 0.0296(4) Uani 1 1 d . . .
H26 H 0.8747 0.3413 0.2143 0.035 Uiso 1 1 calc R . .
C31 C 0.38342(14) -0.19002(14) 0.35333(9) 0.0176(3) Uani 1 1 d . . .
C32 C 0.36462(16) -0.19855(15) 0.43328(9) 0.0217(3) Uani 1 1 d . . .
H32 H 0.3478 -0.1308 0.4606 0.026 Uiso 1 1 calc R . .
C33 C 0.37025(17) -0.30527(16) 0.47321(10) 0.0247(3) Uani 1 1 d . . .
H33 H 0.3570 -0.3102 0.5276 0.030 Uiso 1 1 calc R . .
C34 C 0.39507(16) -0.40475(16) 0.43432(10) 0.0232(3) Uani 1 1 d . . .
H34 H 0.3979 -0.4780 0.4618 0.028 Uiso 1 1 calc R . .
C35 C 0.41578(18) -0.39669(16) 0.35501(11) 0.0269(4) Uani 1 1 d . . .
H35 H 0.4336 -0.4642 0.3281 0.032 Uiso 1 1 calc R . .
C36 C 0.41033(17) -0.28935(16) 0.31497(10) 0.0245(3) Uani 1 1 d . . .
H36 H 0.4252 -0.2840 0.2608 0.029 Uiso 1 1 calc R . .
C41 C -0.10076(14) -0.01779(14) 0.13471(9) 0.0174(3) Uani 1 1 d . . .
C42 C -0.13611(16) -0.09559(16) 0.06906(10) 0.0243(3) Uani 1 1 d . . .
H42 H -0.0722 -0.1132 0.0388 0.029 Uiso 1 1 calc R . .
C43 C -0.26504(17) -0.14795(17) 0.04742(11) 0.0276(4) Uani 1 1 d . . .
H43 H -0.2886 -0.2010 0.0024 0.033 Uiso 1 1 calc R . .
C44 C -0.35850(16) -0.12285(16) 0.09119(10) 0.0249(3) Uani 1 1 d . . .
H44 H -0.4462 -0.1572 0.0757 0.030 Uiso 1 1 calc R . .
C45 C -0.32426(16) -0.04766(17) 0.15767(11) 0.0263(4) Uani 1 1 d . . .
H45 H -0.3884 -0.0321 0.1886 0.032 Uiso 1 1 calc R . .
C46 C -0.19570(15) 0.00512(16) 0.17919(10) 0.0229(3) Uani 1 1 d . . .
H46 H -0.1726 0.0572 0.2246 0.027 Uiso 1 1 calc R . .
C1 C 0.33794(16) 0.24024(16) 0.40056(10) 0.0237(3) Uani 1 1 d . . .
H1 H 0.4283 0.2580 0.4000 0.028 Uiso 1 1 calc R . .
C2 C 0.28511(17) 0.22721(18) 0.47283(10) 0.0273(4) Uani 1 1 d . . .
H2 H 0.3384 0.2364 0.5195 0.033 Uiso 1 1 calc R . .
C3 C 0.15116(17) 0.20013(16) 0.47633(10) 0.0253(3) Uani 1 1 d . . .
C4 C 0.08209(17) 0.19444(17) 0.40413(10) 0.0271(4) Uani 1 1 d . . .
H4 H -0.0081 0.1807 0.4025 0.033 Uiso 1 1 calc R . .
C5 C 0.14478(16) 0.20872(17) 0.33568(10) 0.0249(3) Uani 1 1 d . . .
H5 H 0.0945 0.2033 0.2880 0.030 Uiso 1 1 calc R . .
N7 N 0.09163(16) 0.17975(18) 0.54494(9) 0.0352(4) Uani 1 1 d . . .
C6 C -0.0477(2) 0.1434(2) 0.54399(13) 0.0394(5) Uani 1 1 d . . .
H6A H -0.0801 0.2125 0.5247 0.059 Uiso 1 1 calc R . .
H6B H -0.0749 0.1232 0.5971 0.059 Uiso 1 1 calc R . .
H6C H -0.0816 0.0702 0.5095 0.059 Uiso 1 1 calc R . .
C7 C 0.1644(2) 0.1830(3) 0.61914(12) 0.0490(6) Uani 1 1 d . . .
H7A H 0.1994 0.1106 0.6219 0.074 Uiso 1 1 calc R . .
H7B H 0.1083 0.1808 0.6623 0.074 Uiso 1 1 calc R . .
H7C H 0.2345 0.2597 0.6232 0.074 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 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'
O O 0.0106 0.0060 '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
N5 Fe1 N4 88.85(6) . . ?
N5 Fe1 N3 90.19(6) . . ?
N4 Fe1 N3 90.70(5) . . ?
N5 Fe1 N1 94.75(6) . . ?
N4 Fe1 N1 89.82(5) . . ?
N3 Fe1 N1 175.05(5) . . ?
N5 Fe1 N2 94.77(6) . . ?
N4 Fe1 N2 176.35(5) . . ?
N3 Fe1 N2 89.71(5) . . ?
N1 Fe1 N2 89.46(5) . . ?
N5 Fe1 N6 171.12(6) . . ?
N4 Fe1 N6 83.29(5) . . ?
N3 Fe1 N6 85.80(5) . . ?
N1 Fe1 N6 89.37(5) . . ?
N2 Fe1 N6 93.12(5) . . ?
C(A2 N1 C(A1 105.61(12) . . ?
C(A2 N1 Fe1 127.10(10) . . ?
C(A1 N1 Fe1 127.08(10) . . ?
C(A3 N2 C(A4 105.55(12) . . ?
C(A3 N2 Fe1 126.96(10) . . ?
C(A4 N2 Fe1 127.04(10) . . ?
C(A6 N3 C(A5 105.78(12) . . ?
C(A6 N3 Fe1 126.78(10) . . ?
C(A5 N3 Fe1 127.42(10) . . ?
C(A7 N4 C(A8 105.76(12) . . ?
C(A7 N4 Fe1 126.65(10) . . ?
C(A8 N4 Fe1 127.55(10) . . ?
O1 N5 Fe1 139.79(12) . . ?
C1 N6 C5 114.62(14) . . ?
C1 N6 Fe1 123.77(11) . . ?
C5 N6 Fe1 118.91(11) . . ?
N1 C(A1 C(M4 125.75(14) . . ?
N1 C(A1 C(B1 110.32(13) . . ?
C(M4 C(A1 C(B1 123.91(14) . . ?
N1 C(A2 C(M1 126.23(14) . . ?
N1 C(A2 C(B2 110.25(13) . . ?
C(M1 C(A2 C(B2 123.51(14) . . ?
N2 C(A3 C(M1 126.14(14) . . ?
N2 C(A3 C(B3 110.34(13) . . ?
C(M1 C(A3 C(B3 123.53(14) . . ?
N2 C(A4 C(M2 125.86(14) . . ?
N2 C(A4 C(B4 110.38(13) . . ?
C(M2 C(A4 C(B4 123.71(14) . . ?
N3 C(A5 C(M2 125.91(14) . . ?
N3 C(A5 C(B5 109.99(13) . . ?
C(M2 C(A5 C(B5 124.05(14) . . ?
N3 C(A6 C(M3 125.83(14) . . ?
N3 C(A6 C(B6 110.21(13) . . ?
C(M3 C(A6 C(B6 123.94(14) . . ?
N4 C(A7 C(M3 126.04(14) . . ?
N4 C(A7 C(B7 109.95(13) . . ?
C(M3 C(A7 C(B7 123.96(14) . . ?
N4 C(A8 C(M4 125.69(14) . . ?
N4 C(A8 C(B8 110.24(13) . . ?
C(M4 C(A8 C(B8 124.03(14) . . ?
C(B2 C(B1 C(A1 106.90(14) . . ?
C(B1 C(B2 C(A2 106.90(14) . . ?
C(B4 C(B3 C(A3 107.00(14) . . ?
C(B3 C(B4 C(A4 106.73(14) . . ?
C(B6 C(B5 C(A5 106.94(14) . . ?
C(B5 C(B6 C(A6 107.07(14) . . ?
C(B8 C(B7 C(A7 107.05(14) . . ?
C(B7 C(B8 C(A8 106.99(13) . . ?
C(A2 C(M1 C(A3 123.50(14) . . ?
C(A2 C(M1 C11 118.10(14) . . ?
C(A3 C(M1 C11 118.36(13) . . ?
C(A4 C(M2 C(A5 123.80(14) . . ?
C(A4 C(M2 C21 118.38(14) . . ?
C(A5 C(M2 C21 117.81(14) . . ?
C(A7 C(M3 C(A6 123.86(14) . . ?
C(A7 C(M3 C31 118.20(13) . . ?
C(A6 C(M3 C31 117.94(13) . . ?
C(A1 C(M4 C(A8 123.93(14) . . ?
C(A1 C(M4 C41 117.69(13) . . ?
C(A8 C(M4 C41 118.35(14) . . ?
C16 C11 C12 118.73(15) . . ?
C16 C11 C(M1 121.13(14) . . ?
C12 C11 C(M1 120.13(14) . . ?
C13 C12 C11 120.53(15) . . ?
C14 C13 C12 120.23(16) . . ?
C13 C14 C15 119.52(15) . . ?
C14 C15 C16 120.21(16) . . ?
C15 C16 C11 120.72(15) . . ?
C22 C21 C26 118.93(16) . . ?
C22 C21 C(M2 120.47(15) . . ?
C26 C21 C(M2 120.60(15) . . ?
C21 C22 C23 120.38(18) . . ?
C24 C23 C22 120.11(19) . . ?
C25 C24 C23 119.93(18) . . ?
C24 C25 C26 120.4(2) . . ?
C21 C26 C25 120.17(19) . . ?
C36 C31 C32 118.71(15) . . ?
C36 C31 C(M3 121.46(14) . . ?
C32 C31 C(M3 119.83(14) . . ?
C33 C32 C31 120.47(15) . . ?
C34 C33 C32 120.50(16) . . ?
C33 C34 C35 119.58(16) . . ?
C34 C35 C36 119.87(16) . . ?
C31 C36 C35 120.86(16) . . ?
C42 C41 C46 119.03(15) . . ?
C42 C41 C(M4 121.36(14) . . ?
C46 C41 C(M4 119.60(14) . . ?
C41 C42 C43 120.28(16) . . ?
C44 C43 C42 120.22(16) . . ?
C43 C44 C45 119.93(16) . . ?
C44 C45 C46 119.95(16) . . ?
C45 C46 C41 120.56(16) . . ?
N6 C1 C2 125.37(16) . . ?
C1 C2 C3 119.20(16) . . ?
N7 C3 C4 121.68(16) . . ?
N7 C3 C2 122.65(17) . . ?
C4 C3 C2 115.67(16) . . ?
C5 C4 C3 120.09(16) . . ?
N6 C5 C4 124.95(16) . . ?
C3 N7 C7 121.00(17) . . ?
C3 N7 C6 119.84(17) . . ?
C7 N7 C6 118.95(16) . . ?
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 1.7577(13) . ?
Fe1 N4 1.9952(13) . ?
Fe1 N3 1.9982(13) . ?
Fe1 N1 2.0143(13) . ?
Fe1 N2 2.0169(13) . ?
Fe1 N6 2.2783(13) . ?
N1 C(A2 1.3759(19) . ?
N1 C(A1 1.3798(19) . ?
N2 C(A3 1.3763(19) . ?
N2 C(A4 1.3794(19) . ?
N3 C(A6 1.3755(19) . ?
N3 C(A5 1.3797(18) . ?
N4 C(A7 1.3773(19) . ?
N4 C(A8 1.3793(19) . ?
N5 O1 1.1700(17) . ?
N6 C1 1.342(2) . ?
N6 C5 1.347(2) . ?
C(A1 C(M4 1.392(2) . ?
C(A1 C(B1 1.444(2) . ?
C(A2 C(M1 1.394(2) . ?
C(A2 C(B2 1.448(2) . ?
C(A3 C(M1 1.395(2) . ?
C(A3 C(B3 1.445(2) . ?
C(A4 C(M2 1.390(2) . ?
C(A4 C(B4 1.446(2) . ?
C(A5 C(M2 1.396(2) . ?
C(A5 C(B5 1.441(2) . ?
C(A6 C(M3 1.398(2) . ?
C(A6 C(B6 1.438(2) . ?
C(A7 C(M3 1.393(2) . ?
C(A7 C(B7 1.444(2) . ?
C(A8 C(M4 1.396(2) . ?
C(A8 C(B8 1.437(2) . ?
C(B1 C(B2 1.354(2) . ?
C(B3 C(B4 1.356(2) . ?
C(B5 C(B6 1.355(2) . ?
C(B7 C(B8 1.355(2) . ?
C(M1 C11 1.498(2) . ?
C(M2 C21 1.497(2) . ?
C(M3 C31 1.498(2) . ?
C(M4 C41 1.499(2) . ?
C11 C16 1.391(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.387(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.389(2) . ?
C21 C22 1.388(2) . ?
C21 C26 1.393(2) . ?
C22 C23 1.395(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.394(3) . ?
C31 C36 1.390(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.388(2) . ?
C33 C34 1.386(2) . ?
C34 C35 1.388(2) . ?
C35 C36 1.394(2) . ?
C41 C42 1.389(2) . ?
C41 C46 1.392(2) . ?
C42 C43 1.395(2) . ?
C43 C44 1.382(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.392(2) . ?
C1 C2 1.384(2) . ?
C2 C3 1.411(2) . ?
C3 N7 1.363(2) . ?
C3 C4 1.403(3) . ?
C4 C5 1.376(2) . ?
N7 C7 1.455(3) . ?
N7 C6 1.459(3) . ?
