#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310049.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_4310049
loop_
_publ_author_name
'Nicolas Bréfuel'
'Christine Lepetit'
'Sergiu Shova'
'Françoise Dahan'
'Jean-Pierre Tuchagues'
_publ_section_title
;
Complexation to FeII, NiII, and ZnII of Multidentate Ligands Resulting from
Condensation of 2-Pyridinecarboxaldehyde with α,ω-Triamines: Selective
Imidazolidine/Hexahydropyrimidine Ring Opening Revisited
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8916
_journal_page_last               8928
_journal_paper_doi               10.1021/ic050791b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C20 H23 Fe N7 S2'
_chemical_formula_sum            'C20 H23 Fe N7 S2'
_chemical_formula_weight         481.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.851(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0433(9)
_cell_length_b                   9.5361(7)
_cell_length_c                   14.4027(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      51.8
_cell_measurement_theta_min      4.2
_cell_volume                     1081.16(19)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.1208
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7696
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'c.f. r.h. blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0162P)²+10.0963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                1771
_reflns_number_total             1917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050791bsi20050817_040730.cif
_cod_data_source_block           '[FeLC(NCS)]NCS'
_cod_original_cell_volume        1081.16(18)
_cod_database_code               4310049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.87432(17) 0.2500 0.22672(9) 0.0295(4) Uani 1 2 d SD . .
S1 S 0.6226(5) 0.2500 -0.0934(2) 0.0723(13) Uani 1 2 d S . .
S2 S 0.7373(4) 0.2500 0.6865(2) 0.0514(8) Uani 1 2 d S . .
N1 N 1.0542(10) 0.2500 0.3424(6) 0.037(2) Uani 1 2 d SD . .
N2 N 0.8545(15) 0.4403(10) 0.2703(7) 0.042(3) Uani 0.50 1 d PD . .
N3 N 0.6786(14) 0.1983(11) 0.2925(8) 0.033(3) Uani 0.50 1 d P . .
H3B H 0.7149 0.2089 0.3546 0.040 Uiso 0.50 1 d PR . .
N4 N 0.9152(14) 0.0562(10) 0.1974(7) 0.038(3) Uani 0.50 1 d PD . .
N5 N 1.0495(11) 0.2500 0.1535(6) 0.041(2) Uani 1 2 d SD . .
N6 N 0.7158(10) 0.2500 0.1044(5) 0.0314(18) Uani 1 2 d S . .
N7 N 0.7954(16) 0.2500 0.5020(7) 0.070(3) Uani 1 2 d S . .
C1 C 1.095(2) 0.3739(16) 0.3804(15) 0.038(6) Uiso 0.50 1 d PD . .
C2 C 1.228(2) 0.389(4) 0.4554(17) 0.043(6) Uani 0.50 1 d PD . .
H2A H 1.2531 0.4800 0.4801 0.051 Uiso 0.50 1 d PR . .
C3 C 1.324(2) 0.277(3) 0.4935(11) 0.065(16) Uani 0.50 1 d PD . .
H3A H 1.4193 0.2918 0.5439 0.078 Uiso 0.50 1 d PR . .
C4 C 1.284(3) 0.148(3) 0.4547(16) 0.056(13) Uani 0.50 1 d PD . .
H4A H 1.3518 0.0702 0.4812 0.067 Uiso 0.50 1 d PR . .
C5 C 1.148(2) 0.1372(16) 0.3807(12) 0.036(4) Uani 0.50 1 d PDU . .
H5A H 1.1223 0.0463 0.3555 0.043 Uiso 0.50 1 d PR . .
C6 C 0.9723(18) 0.4703(14) 0.3400(9) 0.040(4) Uani 0.50 1 d PD . .
H6B H 0.9670 0.5596 0.3680 0.048 Uiso 0.50 1 d PR . .
C7 C 0.6964(17) 0.5148(17) 0.2347(11) 0.042(4) Uani 0.50 1 d PD . .
H7A H 0.7195 0.6067 0.2585 0.050 Uiso 0.50 1 d PR . .
H7B H 0.6656 0.5201 0.1676 0.050 Uiso 0.50 1 d PR . .
C8 C 0.569(5) 0.444(5) 0.286(3) 0.039(8) Uiso 0.50 1 d P . .
H8A H 0.5965 0.4591 0.3522 0.047 Uiso 0.50 1 d PR . .
H8B H 0.4722 0.5008 0.2623 0.047 Uiso 0.50 1 d PR . .
C9 C 0.5293(18) 0.2944(17) 0.2661(9) 0.047(6) Uani 0.50 1 d P . .
H9A H 0.4405 0.2793 0.3007 0.057 Uiso 0.50 1 d PR . .
H9B H 0.4830 0.2789 0.2010 0.057 Uiso 0.50 1 d PR . .
C10 C 0.612(5) 0.046(4) 0.286(3) 0.048(8) Uani 0.50 1 d P . .
H10A H 0.5340 0.0344 0.2273 0.057 Uiso 0.50 1 d PR . .
H10B H 0.5504 0.0393 0.3362 0.057 Uiso 0.50 1 d PR . .
C11 C 0.747(2) -0.0554(15) 0.3041(11) 0.041(3) Uani 0.50 1 d P . .
H11A H 0.8329 -0.0274 0.3564 0.049 Uiso 0.50 1 d PR . .
H11B H 0.7008 -0.1408 0.3213 0.049 Uiso 0.50 1 d PR . .
C12 C 0.833(2) -0.0757(13) 0.2201(11) 0.040(3) Uani 0.50 1 d PD . .
H12A H 0.9122 -0.1498 0.2390 0.048 Uiso 0.50 1 d PR . .
H12B H 0.7514 -0.1064 0.1669 0.048 Uiso 0.50 1 d PR . .
C13 C 1.0215(16) 0.0203(13) 0.1471(8) 0.034(3) Uani 0.50 1 d PD . .
H13A H 1.0591 -0.0722 0.1390 0.041 Uiso 0.50 1 d PR . .
C14 C 1.104(2) 0.1356(14) 0.1188(13) 0.056(16) Uani 0.50 1 d PD . .
C15 C 1.207(3) 0.1274(19) 0.0546(15) 0.069(16) Uani 0.50 1 d PD . .
H15A H 1.2325 0.0411 0.0279 0.082 Uiso 0.50 1 d PR . .
C16 C 1.262(2) 0.2500 0.0240(13) 0.098(9) Uani 1 2 d SD . .
H16A H 1.3288 0.2500 -0.0238 0.118 Uiso 1 2 d SR . .
C17 C 1.211(4) 0.376(2) 0.0565(18) 0.12(3) Uani 0.50 1 d PD . .
H17A H 1.2593 0.4617 0.0410 0.147 Uiso 0.50 1 d PR . .
C18 C 1.104(4) 0.3699(16) 0.121(2) 0.061(15) Uiso 0.50 1 d PD . .
H18A H 1.0762 0.4548 0.1482 0.073 Uiso 0.50 1 d PR . .
C19 C 0.6757(13) 0.2500 0.0223(7) 0.037(2) Uani 1 2 d S . .
C20 C 0.7708(12) 0.2500 0.5794(7) 0.034(2) Uani 1 2 d S . .
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'
S S 0.1246 0.1234 '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 N2 107.2(4) . . ?
N5 Fe1 N2 107.2(4) . 4_565 ?
N2 Fe1 N2 139.0(7) . 4_565 ?
N5 Fe1 N4 72.8(3) . . ?
N2 Fe1 N4 172.9(4) . . ?
N2 Fe1 N4 37.5(5) 4_565 . ?
N5 Fe1 N4 72.8(3) . 4_565 ?
N2 Fe1 N4 37.5(5) . 4_565 ?
N2 Fe1 N4 172.9(4) 4_565 4_565 ?
N4 Fe1 N4 144.8(7) . 4_565 ?
N5 Fe1 N6 85.5(3) . . ?
N2 Fe1 N6 102.2(3) . . ?
N2 Fe1 N6 102.2(3) 4_565 . ?
N4 Fe1 N6 85.0(3) . . ?
N4 Fe1 N6 85.0(3) 4_565 . ?
N5 Fe1 N1 88.3(3) . . ?
N2 Fe1 N1 79.7(3) . . ?
N2 Fe1 N1 79.7(3) 4_565 . ?
N4 Fe1 N1 93.2(3) . . ?
N4 Fe1 N1 93.2(3) 4_565 . ?
N6 Fe1 N1 173.8(3) . . ?
N5 Fe1 N3 165.4(3) . . ?
N2 Fe1 N3 87.3(5) . . ?
N2 Fe1 N3 60.3(5) 4_565 . ?
N4 Fe1 N3 93.0(4) . . ?
N4 Fe1 N3 120.6(4) 4_565 . ?
N6 Fe1 N3 89.7(4) . . ?
N1 Fe1 N3 96.3(4) . . ?
N5 Fe1 N3 165.4(3) . 4_565 ?
N2 Fe1 N3 60.3(5) . 4_565 ?
N2 Fe1 N3 87.3(5) 4_565 4_565 ?
N4 Fe1 N3 120.6(4) . 4_565 ?
N4 Fe1 N3 93.0(4) 4_565 4_565 ?
N6 Fe1 N3 89.7(4) . 4_565 ?
N1 Fe1 N3 96.3(4) . 4_565 ?
N3 Fe1 N3 27.7(6) . 4_565 ?
C1 N1 C1 128(2) . 4_565 ?
C1 N1 C5 18.8(11) . 4_565 ?
C1 N1 C5 118.2(12) 4_565 4_565 ?
C1 N1 C5 118.2(12) . . ?
C1 N1 C5 18.8(11) 4_565 . ?
C5 N1 C5 104.2(16) 4_565 . ?
C1 N1 Fe1 115.4(10) . . ?
C1 N1 Fe1 115.4(10) 4_565 . ?
C5 N1 Fe1 126.2(8) 4_565 . ?
C5 N1 Fe1 126.2(8) . . ?
N4 N2 C6 107.7(12) 4_565 . ?
N4 N2 C7 98.9(10) 4_565 . ?
C6 N2 C7 128.9(12) . . ?
N4 N2 C12 65.7(8) 4_565 4_565 ?
C6 N2 C12 100.6(11) . 4_565 ?
C7 N2 C12 52.7(9) . 4_565 ?
N4 N2 C11 126.2(9) 4_565 4_565 ?
C6 N2 C11 88.0(11) . 4_565 ?
C7 N2 C11 41.9(8) . 4_565 ?
C12 N2 C11 60.8(9) 4_565 4_565 ?
N4 N2 Fe1 71.3(2) 4_565 . ?
C6 N2 Fe1 111.8(9) . . ?
C7 N2 Fe1 117.8(9) . . ?
C12 N2 Fe1 132.2(8) 4_565 . ?
C11 N2 Fe1 149.4(10) 4_565 . ?
N3 N3 C9 86.6(10) 4_565 4_565 ?
N3 N3 C9 52.2(7) 4_565 . ?
C9 N3 C9 34.4(14) 4_565 . ?
N3 N3 C10 160.1(15) 4_565 . ?
C9 N3 C10 73.7(17) 4_565 . ?
C9 N3 C10 108.1(17) . . ?
N3 N3 C8 147.5(14) 4_565 4_565 ?
C9 N3 C8 61.6(16) 4_565 4_565 ?
C9 N3 C8 95.8(16) . 4_565 ?
C10 N3 C8 13(2) . 4_565 ?
N3 N3 Fe1 76.1(3) 4_565 . ?
C9 N3 Fe1 131.3(11) 4_565 . ?
C9 N3 Fe1 112.8(9) . . ?
C10 N3 Fe1 119.1(15) . . ?
C8 N3 Fe1 129.4(16) 4_565 . ?
N3 N3 H3B 83.5 4_565 . ?
C9 N3 H3B 114.7 4_565 . ?
C9 N3 H3B 105.5 . . ?
C10 N3 H3B 101.9 . . ?
C8 N3 H3B 102.6 4_565 . ?
Fe1 N3 H3B 108.2 . . ?
N2 N4 C13 155.5(11) 4_565 . ?
N2 N4 C12 64.5(8) 4_565 . ?
C13 N4 C12 106.0(10) . . ?
N2 N4 Fe1 71.2(2) 4_565 . ?
C13 N4 Fe1 122.9(9) . . ?
C12 N4 Fe1 131.0(9) . . ?
C14 N5 C14 112.4(12) . 4_565 ?
C14 N5 C18 114.5(11) . . ?
C14 N5 C18 2.1(11) 4_565 . ?
C14 N5 C18 2.1(11) . 4_565 ?
C14 N5 C18 114.5(11) 4_565 4_565 ?
C18 N5 C18 116.5(15) . 4_565 ?
C14 N5 Fe1 123.2(6) . . ?
C14 N5 Fe1 123.2(6) 4_565 . ?
C18 N5 Fe1 121.4(8) . . ?
C18 N5 Fe1 121.4(8) 4_565 . ?
C19 N6 Fe1 156.0(8) . . ?
C5 C1 N1 87(3) 4_565 . ?
C5 C1 C2 54(4) 4_565 . ?
N1 C1 C2 121(2) . . ?
C5 C1 C6 140(5) 4_565 . ?
N1 C1 C6 109.1(14) . . ?
C2 C1 C6 129.7(18) . . ?
C5 C1 C4 38(3) 4_565 4_565 ?
N1 C1 C4 105.6(14) . 4_565 ?
C2 C1 C4 18.0(17) . 4_565 ?
C6 C1 C4 145.1(16) . 4_565 ?
C4 C2 C5 98(4) 4_565 4_565 ?
C4 C2 C1 115(5) 4_565 . ?
C5 C2 C1 17.8(13) 4_565 . ?
C4 C2 C3 32(5) 4_565 . ?
C5 C2 C3 111(2) 4_565 . ?
C1 C2 C3 122(2) . . ?
C4 C2 C3 35(5) 4_565 4_565 ?
C5 C2 C3 103(2) 4_565 4_565 ?
C1 C2 C3 112(2) . 4_565 ?
C3 C2 C3 10.3(12) . 4_565 ?
C4 C2 H2A 116.7 4_565 . ?
C5 C2 H2A 125.6 4_565 . ?
C1 C2 H2A 118.0 . . ?
C3 C2 H2A 120.3 . . ?
C3 C2 H2A 130.3 4_565 . ?
C3 C3 C4 141(2) 4_565 4_565 ?
C3 C3 C4 25.3(11) 4_565 . ?
C4 C3 C4 116(3) 4_565 . ?
C3 C3 C2 141.3(11) 4_565 . ?
C4 C3 C2 19(2) 4_565 . ?
C4 C3 C2 118.3(14) . . ?
C3 C3 C2 28.4(11) 4_565 4_565 ?
C4 C3 C2 115(2) 4_565 4_565 ?
C4 C3 C2 13.9(18) . 4_565 ?
C2 C3 C2 112.9(19) . 4_565 ?
C3 C3 H3A 98.5 4_565 . ?
C4 C3 H3A 118.1 4_565 . ?
C4 C3 H3A 122.1 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 H3A 126.4 4_565 . ?
C2 C4 C3 130(7) 4_565 4_565 ?
C2 C4 C3 131(7) 4_565 . ?
C3 C4 C3 14(2) 4_565 . ?
C2 C4 C5 57(3) 4_565 . ?
C3 C4 C5 131(4) 4_565 . ?
C3 C4 C5 118(2) . . ?
C2 C4 C1 47(3) 4_565 4_565 ?
C3 C4 C1 129(4) 4_565 4_565 ?
C3 C4 C1 118.4(19) . 4_565 ?
C5 C4 C1 11.4(12) . 4_565 ?
C2 C4 C4 127(6) 4_565 4_565 ?
C3 C4 C4 39(2) 4_565 4_565 ?
C3 C4 C4 25.3(11) . 4_565 ?
C5 C4 C4 94.1(14) . 4_565 ?
C1 C4 C4 97.0(12) 4_565 4_565 ?
C2 C4 H4A 85.1 4_565 . ?
C3 C4 H4A 105.1 4_565 . ?
C3 C4 H4A 118.1 . . ?
C5 C4 H4A 124.0 . . ?
C1 C4 H4A 122.0 4_565 . ?
C4 C4 H4A 141.1 4_565 . ?
C1 C5 C2 108(5) 4_565 4_565 ?
C1 C5 N1 74(2) 4_565 . ?
C2 C5 N1 134(2) 4_565 . ?
C1 C5 C4 130(4) 4_565 . ?
C2 C5 C4 24.6(18) 4_565 . ?
N1 C5 C4 123.1(17) . . ?
C1 C5 C6 30(4) 4_565 4_565 ?
C2 C5 C6 116.1(17) 4_565 4_565 ?
N1 C5 C6 89.2(10) . 4_565 ?
C4 C5 C6 140.2(15) . 4_565 ?
C1 C5 H5A 69.0 4_565 . ?
C2 C5 H5A 101.2 4_565 . ?
N1 C5 H5A 120.7 . . ?
C4 C5 H5A 116.2 . . ?
C6 C5 H5A 40.3 4_565 . ?
N2 C6 C1 122.4(13) . . ?
N2 C6 C5 123.8(12) . 4_565 ?
C1 C6 C5 9.2(12) . 4_565 ?
N2 C6 C11 51.8(8) . 4_565 ?
C1 C6 C11 158.0(14) . 4_565 ?
C5 C6 C11 167.0(12) 4_565 4_565 ?
N2 C6 H6B 116.7 . . ?
C1 C6 H6B 120.6 . . ?
C5 C6 H6B 119.3 4_565 . ?
C11 C6 H6B 67.6 4_565 . ?
C11 C7 C10 76(2) 4_565 4_565 ?
C11 C7 C12 79.3(15) 4_565 4_565 ?
C10 C7 C12 153(2) 4_565 4_565 ?
C11 C7 N2 73.1(11) 4_565 . ?
C10 C7 N2 96(2) 4_565 . ?
C12 C7 N2 64.3(8) 4_565 . ?
C11 C7 C8 82.9(19) 4_565 . ?
C10 C7 C8 9(3) 4_565 . ?
C12 C7 C8 161(2) 4_565 . ?
N2 C7 C8 104(2) . . ?
C11 C7 H7A 47.0 4_565 . ?
C10 C7 H7A 107.7 4_565 . ?
C12 C7 H7A 62.3 4_565 . ?
N2 C7 H7A 103.5 . . ?
C8 C7 H7A 109.5 . . ?
C11 C7 H7B 154.3 4_565 . ?
C10 C7 H7B 124.7 4_565 . ?
C12 C7 H7B 82.2 4_565 . ?
N2 C7 H7B 114.3 . . ?
C8 C7 H7B 116.8 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C9 116(10) 4_565 . ?
C10 C8 C7 31(10) 4_565 . ?
C9 C8 C7 118(3) . . ?
C10 C8 N3 74(10) 4_565 4_565 ?
C9 C8 N3 44.9(16) . 4_565 ?
C7 C8 N3 89(2) . 4_565 ?
C10 C8 C11 23(10) 4_565 4_565 ?
C9 C8 C11 139(3) . 4_565 ?
C7 C8 C11 37.2(11) . 4_565 ?
N3 C8 C11 95(2) 4_565 4_565 ?
C10 C8 H8A 85.9 4_565 . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 112.2 . . ?
N3 C8 H8A 93.3 4_565 . ?
C11 C8 H8A 75.2 4_565 . ?
C10 C8 H8B 124.2 4_565 . ?
C9 C8 H8B 110.6 . . ?
C7 C8 H8B 99.1 . . ?
N3 C8 H8B 153.9 4_565 . ?
C11 C8 H8B 107.0 4_565 . ?
H8A C8 H8B 105.9 . . ?
C9 C9 N3 93.4(10) 4_565 4_565 ?
C9 C9 C8 165.0(18) 4_565 . ?
N3 C9 C8 73.5(18) 4_565 . ?
C9 C9 N3 52.2(7) 4_565 . ?
N3 C9 N3 41.1(10) 4_565 . ?
C8 C9 N3 114.3(19) . . ?
C9 C9 C10 156.4(14) 4_565 4_565 ?
N3 C9 C10 63.2(16) 4_565 4_565 ?
C8 C9 C10 11(2) . 4_565 ?
N3 C9 C10 104.3(16) . 4_565 ?
C9 C9 H9A 81.4 4_565 . ?
N3 C9 H9A 130.9 4_565 . ?
C8 C9 H9A 101.5 . . ?
N3 C9 H9A 114.9 . . ?
C10 C9 H9A 111.1 4_565 . ?
C9 C9 H9B 81.0 4_565 . ?
N3 C9 H9B 119.6 4_565 . ?
C8 C9 H9B 111.5 . . ?
N3 C9 H9B 106.8 . . ?
C10 C9 H9B 112.0 4_565 . ?
H9A C9 H9B 107.9 . . ?
C8 C10 C7 140(10) 4_565 4_565 ?
C8 C10 C11 152(10) 4_565 . ?
C7 C10 C11 46.4(16) 4_565 . ?
C8 C10 N3 94(10) 4_565 . ?
C7 C10 N3 104(2) 4_565 . ?
C11 C10 N3 112(2) . . ?
C8 C10 C9 53(10) 4_565 4_565 ?
C7 C10 C9 125(3) 4_565 4_565 ?
C11 C10 C9 155(3) . 4_565 ?
N3 C10 C9 43.1(13) . 4_565 ?
C8 C10 H10A 64.3 4_565 . ?
C7 C10 H10A 76.1 4_565 . ?
C11 C10 H10A 115.0 . . ?
N3 C10 H10A 108.6 . . ?
C9 C10 H10A 77.6 4_565 . ?
C8 C10 H10B 51.6 4_565 . ?
C7 C10 H10B 148.0 4_565 . ?
C11 C10 H10B 108.0 . . ?
N3 C10 H10B 103.9 . . ?
C9 C10 H10B 86.5 4_565 . ?
H10A C10 H10B 108.5 . . ?
C7 C11 C10 57(2) 4_565 . ?
C7 C11 C12 57.0(13) 4_565 . ?
C10 C11 C12 113.1(18) . . ?
C7 C11 N2 65.0(10) 4_565 4_565 ?
C10 C11 N2 85.3(17) . 4_565 ?
C12 C11 N2 57.5(8) . 4_565 ?
C7 C11 C8 59.9(17) 4_565 4_565 ?
C10 C11 C8 6(3) . 4_565 ?
C12 C11 C8 116.5(18) . 4_565 ?
N2 C11 C8 90.8(17) 4_565 4_565 ?
C7 C11 C6 104.6(13) 4_565 4_565 ?
C10 C11 C6 113.3(18) . 4_565 ?
C12 C11 C6 73.5(10) . 4_565 ?
N2 C11 C6 40.3(6) 4_565 4_565 ?
C8 C11 C6 118.0(18) 4_565 4_565 ?
C7 C11 H11A 135.7 4_565 . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 107.0 . . ?
N2 C11 H11A 71.8 4_565 . ?
C8 C11 H11A 112.6 4_565 . ?
C6 C11 H11A 36.0 4_565 . ?
C7 C11 H11B 117.2 4_565 . ?
C10 C11 H11B 107.3 . . ?
C12 C11 H11B 111.4 . . ?
N2 C11 H11B 166.4 4_565 . ?
C8 C11 H11B 101.8 4_565 . ?
C6 C11 H11B 132.8 4_565 . ?
H11A C11 H11B 107.1 . . ?
C7 C12 N2 63.0(9) 4_565 4_565 ?
C7 C12 N4 94.9(11) 4_565 . ?
N2 C12 N4 49.8(8) 4_565 . ?
C7 C12 C11 43.7(10) 4_565 . ?
N2 C12 C11 61.6(9) 4_565 . ?
N4 C12 C11 111.1(11) . . ?
C7 C12 H12A 145.4 4_565 . ?
N2 C12 H12A 120.5 4_565 . ?
N4 C12 H12A 113.1 . . ?
C11 C12 H12A 104.6 . . ?
C7 C12 H12B 78.3 4_565 . ?
N2 C12 H12B 131.2 4_565 . ?
N4 C12 H12B 110.4 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 108.2 . . ?
N4 C13 C18 112.4(12) . 4_565 ?
N4 C13 C14 111.8(11) . . ?
C18 C13 C14 1(2) 4_565 . ?
N4 C13 H13A 126.1 . . ?
C18 C13 H13A 120.3 4_565 . ?
C14 C13 H13A 121.1 . . ?
C18 C14 N5 123(10) 4_565 . ?
C18 C14 C15 108(10) 4_565 . ?
N5 C14 C15 127.1(12) . . ?
C18 C14 C17 107(10) 4_565 4_565 ?
N5 C14 C17 128.5(14) . 4_565 ?
C15 C14 C17 2.1(18) . 4_565 ?
C18 C14 C13 26(10) 4_565 . ?
N5 C14 C13 109.2(9) . . ?
C15 C14 C13 123.2(12) . . ?
C17 C14 C13 122.0(13) 4_565 . ?
C17 C15 C16 125(10) 4_565 . ?
C17 C15 C14 93(10) 4_565 . ?
C16 C15 C14 117.0(16) . . ?
C17 C15 C18 91(10) 4_565 4_565 ?
C16 C15 C18 119.2(18) . 4_565 ?
C14 C15 C18 2.3(10) . 4_565 ?
C17 C15 H15A 58.0 4_565 . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 122.5 . . ?
C18 C15 H15A 120.3 4_565 . ?
C15 C16 C15 119.3(19) 4_565 . ?
C15 C16 C17 120.1(17) 4_565 4_565 ?
C15 C16 C17 2(2) . 4_565 ?
C15 C16 C17 2(2) 4_565 . ?
C15 C16 C17 120.1(17) . . ?
C17 C16 C17 120.8(19) 4_565 . ?
C15 C16 H16A 120.2 4_565 . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 119.6 4_565 . ?
C17 C16 H16A 119.6 . . ?
C15 C17 C14 85(10) 4_565 4_565 ?
C15 C17 C16 53(10) 4_565 . ?
C14 C17 C16 114.8(18) 4_565 . ?
C15 C17 C18 87(10) 4_565 . ?
C14 C17 C18 2.3(10) 4_565 . ?
C16 C17 C18 117.1(16) . . ?
C15 C17 H17A 133.7 4_565 . ?
C14 C17 H17A 124.7 4_565 . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 122.4 . . ?
C14 C18 C13 153(10) 4_565 4_565 ?
C14 C18 N5 55(10) 4_565 . ?
C13 C18 N5 110.5(12) 4_565 . ?
C14 C18 C15 69(10) 4_565 4_565 ?
C13 C18 C15 125.8(18) 4_565 4_565 ?
N5 C18 C15 122.8(15) . 4_565 ?
C14 C18 C17 71(10) 4_565 . ?
C13 C18 C17 124.7(15) 4_565 . ?
N5 C18 C17 124.2(13) . . ?
C15 C18 C17 2.1(18) 4_565 . ?
C14 C18 H18A 168.4 4_565 . ?
C13 C18 H18A 15.9 4_565 . ?
N5 C18 H18A 117.1 . . ?
C15 C18 H18A 119.9 4_565 . ?
C17 C18 H18A 118.3 . . ?
N6 C19 S1 179.0(10) . . ?
N7 C20 S2 179.8(10) . . ?
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 1.925(9) . ?
Fe1 N2 1.937(9) . ?
Fe1 N2 1.937(9) 4_565 ?
Fe1 N4 1.938(9) . ?
Fe1 N4 1.938(9) 4_565 ?
Fe1 N6 1.951(7) . ?
Fe1 N1 1.969(8) . ?
Fe1 N3 2.057(12) . ?
Fe1 N3 2.057(12) 4_565 ?
S1 C19 1.632(11) . ?
S2 C20 1.621(11) . ?
N1 C1 1.315(14) . ?
N1 C1 1.315(14) 4_565 ?
N1 C5 1.363(13) 4_565 ?
N1 C5 1.363(13) . ?
N2 N4 1.245(16) 4_565 ?
N2 C6 1.263(13) . ?
N2 C7 1.455(14) . ?
N2 C12 1.472(16) 4_565 ?
N2 C11 1.536(17) 4_565 ?
N3 N3 0.99(2) 4_565 ?
N3 C9 1.184(17) 4_565 ?
N3 C9 1.495(17) . ?
N3 C10 1.55(4) . ?
N3 C8 1.61(5) 4_565 ?
N3 H3B 0.8884 . ?
N4 N2 1.245(16) 4_565 ?
N4 C13 1.276(13) . ?
N4 C12 1.487(14) . ?
N5 C14 1.312(13) . ?
N5 C14 1.312(13) 4_565 ?
N5 C18 1.345(16) . ?
N5 C18 1.345(16) 4_565 ?
N6 C19 1.160(12) . ?
N7 C20 1.170(14) . ?
C1 C5 0.44(2) 4_565 ?
C1 C2 1.362(15) . ?
C1 C6 1.38(2) . ?
C1 C4 1.69(3) 4_565 ?
C2 C4 0.58(4) 4_565 ?
C2 C5 1.16(3) 4_565 ?
C2 C3 1.367(16) . ?
C2 C3 1.80(6) 4_565 ?
C2 H2A 0.9461 . ?
C3 C3 0.52(7) 4_565 ?
C3 C4 0.93(5) 4_565 ?
C3 C4 1.366(17) . ?
C3 C2 1.80(6) 4_565 ?
C3 H3A 0.9505 . ?
C4 C2 0.58(4) 4_565 ?
C4 C3 0.93(5) 4_565 ?
C4 C5 1.368(16) . ?
C4 C1 1.69(3) 4_565 ?
C4 C4 1.95(6) 4_565 ?
C4 H4A 0.9488 . ?
C5 C1 0.44(2) 4_565 ?
C5 C2 1.16(3) 4_565 ?
C5 C6 1.75(2) 4_565 ?
C5 H5A 0.9461 . ?
C6 C5 1.75(2) 4_565 ?
C6 C11 1.95(2) 4_565 ?
C6 H6B 0.9470 . ?
C7 C11 1.07(2) 4_565 ?
C7 C10 1.24(4) 4_565 ?
C7 C12 1.30(2) 4_565 ?
C7 C8 1.53(4) . ?
C7 H7A 0.9461 . ?
C7 H7B 0.9480 . ?
C8 C10 0.36(6) 4_565 ?
C8 C9 1.48(5) . ?
C8 N3 1.61(5) 4_565 ?
C8 C11 1.76(4) 4_565 ?
C8 H8A 0.9482 . ?
C8 H8B 0.9536 . ?
C9 C9 0.85(3) 4_565 ?
C9 N3 1.184(17) 4_565 ?
C9 C10 1.66(4) 4_565 ?
C9 H9A 0.9623 . ?
C9 H9B 0.9474 . ?
C10 C8 0.36(6) 4_565 ?
C10 C7 1.24(4) 4_565 ?
C10 C11 1.44(4) . ?
C10 C9 1.66(4) 4_565 ?
C10 H10A 0.9484 . ?
C10 H10B 0.9590 . ?
C11 C7 1.07(2) 4_565 ?
C11 C12 1.52(2) . ?
C11 N2 1.536(17) 4_565 ?
C11 C8 1.76(4) 4_565 ?
C11 C6 1.95(2) 4_565 ?
C11 H11A 0.9492 . ?
C11 H11B 0.9503 . ?
C12 C7 1.30(2) 4_565 ?
C12 N2 1.472(16) 4_565 ?
C12 H12A 0.9510 . ?
C12 H12B 0.9488 . ?
C13 C18 1.34(2) 4_565 ?
C13 C14 1.388(9) . ?
C13 H13A 0.9483 . ?
C14 C18 0.06(2) 4_565 ?
C14 C15 1.364(14) . ?
C14 C17 1.367(19) 4_565 ?
C15 C17 0.05(4) 4_565 ?
C15 C16 1.354(15) . ?
C15 C18 1.38(2) 4_565 ?
C15 H15A 0.9487 . ?
C16 C15 1.354(15) 4_565 ?
C16 C17 1.384(16) 4_565 ?
C16 C17 1.384(16) . ?
C16 H16A 0.9584 . ?
C17 C15 0.05(4) 4_565 ?
C17 C14 1.367(19) 4_565 ?
C17 C18 1.385(15) . ?
C17 H17A 0.9504 . ?
C18 C14 0.06(2) 4_565 ?
C18 C13 1.34(2) 4_565 ?
C18 C15 1.38(2) 4_565 ?
C18 H18A 0.9491 . ?
