#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:10:25 +0100 (vie 25 de mar de 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025003.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_7025003
loop_
_publ_author_name
'Klingele, Julia'
'Kaase, Dominik'
'Klingele, Marco H.'
'Lach, Jochen'
'Demeshko, Serhiy'
_publ_section_title
;
 Two-step spin crossover in the mononuclear iron(II) complex
 [Fe(II)(L)(2)(NCS)(2)] (L = 2,5-di-(2-pyridyl)-1,3,4-thiadiazole).
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1689
_journal_page_last               1691
_journal_paper_doi               10.1039/b924223f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
(Fe C26 H16 N10 S4)
;
_chemical_formula_sum            'C26 H16 Fe N10 S4'
_chemical_formula_weight         652.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.760(5)
_cell_length_b                   7.8903(16)
_cell_length_c                   16.533(3)
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     2774.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-Axis SPIDER'
_diffrn_measurement_method       '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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47697
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.9604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4505
_reflns_number_total             6352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924223f.txt
_cod_data_source_block           jmk193_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2774.9(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.0000 0.0000 0.5000 0.02314(14) Uani 1 2 d S
N1 N 0.01280(10) -0.1996(3) 0.41351(14) 0.0254(5) Uani 1 1 d .
N2 N 0.07221(10) 0.0991(3) 0.45503(14) 0.0254(5) Uani 1 1 d .
N3 N 0.10479(10) 0.2496(3) 0.47180(14) 0.0255(5) Uani 1 1 d .
N4 N 0.21824(11) 0.3898(3) 0.38117(16) 0.0355(6) Uani 1 1 d .
S1 S 0.14620(3) 0.07968(9) 0.37031(5) 0.02759(17) Uani 1 1 d .
C1 C -0.01789(13) -0.3481(4) 0.39432(19) 0.0314(7) Uani 1 1 d .
H1 H -0.0499 -0.3712 0.4172 0.038 Uiso 1 1 calc R
C2 C -0.00454(13) -0.4696(4) 0.34213(19) 0.0323(7) Uani 1 1 d .
H2 H -0.0270 -0.5737 0.3300 0.039 Uiso 1 1 calc R
C3 C 0.04167(13) -0.4368(4) 0.30832(18) 0.0308(6) Uani 1 1 d .
H3 H 0.0512 -0.5174 0.2721 0.037 Uiso 1 1 calc R
C4 C 0.07418(12) -0.2835(3) 0.32818(17) 0.0269(6) Uani 1 1 d .
H4 H 0.1067 -0.2584 0.3066 0.032 Uiso 1 1 calc R
C5 C 0.05800(12) -0.1689(3) 0.37996(16) 0.0230(6) Uani 1 1 d .
C6 C 0.08865(12) -0.0023(3) 0.40409(16) 0.0223(6) Uani 1 1 d .
C7 C 0.14494(12) 0.2564(3) 0.43177(17) 0.0246(6) Uani 1 1 d .
C8 C 0.18843(12) 0.3985(3) 0.43765(17) 0.0241(6) Uani 1 1 d .
C9 C 0.19675(13) 0.5275(4) 0.49765(19) 0.0306(6) Uani 1 1 d .
H9 H 0.1739 0.5290 0.5359 0.037 Uiso 1 1 calc R
C10 C 0.23958(13) 0.6544(4) 0.4999(2) 0.0361(7) Uani 1 1 d .
H10 H 0.2474 0.7438 0.5409 0.043 Uiso 1 1 calc R
C11 C 0.27046(15) 0.6489(4) 0.4421(2) 0.0428(8) Uani 1 1 d .
H11 H 0.2996 0.7351 0.4419 0.051 Uiso 1 1 calc R
C12 C 0.25830(16) 0.5151(4) 0.3838(2) 0.0446(8) Uani 1 1 d .
H12 H 0.2796 0.5126 0.3437 0.053 Uiso 1 1 calc R
Fe2 Fe 0.5000 0.0000 0.0000 0.02182(14) Uani 1 2 d S
N21 N 0.50461(10) 0.2023(3) -0.07154(14) 0.0238(5) Uani 1 1 d .
N22 N 0.43536(10) 0.1451(3) 0.02044(14) 0.0251(5) Uani 1 1 d .
N23 N 0.40102(10) 0.1289(3) 0.07356(14) 0.0260(5) Uani 1 1 d .
N24 N 0.27487(10) 0.4003(3) 0.07805(15) 0.0295(5) Uani 1 1 d .
S21 S 0.35960(3) 0.39567(9) -0.01890(5) 0.02953(17) Uani 1 1 d .
C21 C 0.54507(13) 0.2348(4) -0.11186(18) 0.0295(6) Uani 1 1 d .
H21 H 0.5782 0.1568 -0.1054 0.035 Uiso 1 1 calc R
C22 C 0.54063(14) 0.3776(4) -0.16273(19) 0.0332(7) Uani 1 1 d .
H22 H 0.5706 0.3968 -0.1897 0.040 Uiso 1 1 calc R
C23 C 0.49244(15) 0.4915(4) -0.1738(2) 0.0366(7) Uani 1 1 d .
H23 H 0.4881 0.5887 -0.2094 0.044 Uiso 1 1 calc R
C24 C 0.45068(14) 0.4611(4) -0.13205(19) 0.0331(7) Uani 1 1 d .
H24 H 0.4173 0.5379 -0.1378 0.040 Uiso 1 1 calc R
C25 C 0.45816(12) 0.3181(3) -0.08202(17) 0.0255(6) Uani 1 1 d .
C26 C 0.41996(12) 0.2803(3) -0.02974(17) 0.0249(6) Uani 1 1 d .
C27 C 0.35943(12) 0.2516(3) 0.06001(17) 0.0262(6) Uani 1 1 d .
C28 C 0.31543(12) 0.2703(3) 0.10641(17) 0.0263(6) Uani 1 1 d .
C29 C 0.31688(13) 0.1620(4) 0.17260(19) 0.0330(7) Uani 1 1 d .
H29 H 0.3470 0.0734 0.1908 0.040 Uiso 1 1 calc R
C30 C 0.27265(14) 0.1869(4) 0.21186(19) 0.0372(7) Uani 1 1 d .
H30 H 0.2719 0.1152 0.2577 0.045 Uiso 1 1 calc R
C31 C 0.23004(14) 0.3170(4) 0.1833(2) 0.0367(7) Uani 1 1 d .
H31 H 0.1989 0.3352 0.2084 0.044 Uiso 1 1 calc R
C32 C 0.23305(13) 0.4213(4) 0.11739(19) 0.0333(7) Uani 1 1 d .
H32 H 0.2040 0.5123 0.0992 0.040 Uiso 1 1 calc R
N61 N 0.56504(10) 0.0936(3) 0.10095(15) 0.0256(5) Uani 1 1 d .
C61 C 0.60533(12) 0.1454(3) 0.16154(17) 0.0227(6) Uani 1 1 d .
S61 S 0.66192(3) 0.22378(10) 0.24468(5) 0.03362(19) Uani 1 1 d .
N51 N -0.07041(11) 0.1158(3) 0.39711(15) 0.0330(6) Uani 1 1 d .
C51 C -0.11192(12) 0.2056(4) 0.35942(17) 0.0247(6) Uani 1 1 d .
S51 S -0.16927(3) 0.32970(11) 0.30572(5) 0.0386(2) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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
N51 Fe1 N51 179.998(1) 3_556 .
N51 Fe1 N2 91.06(9) 3_556 3_556
N51 Fe1 N2 88.94(9) . 3_556
N51 Fe1 N2 88.94(9) 3_556 .
N51 Fe1 N2 91.06(9) . .
N2 Fe1 N2 180.00(6) 3_556 .
N51 Fe1 N1 88.61(9) 3_556 .
N51 Fe1 N1 91.38(9) . .
N2 Fe1 N1 104.70(8) 3_556 .
N2 Fe1 N1 75.30(8) . .
N51 Fe1 N1 91.39(9) 3_556 3_556
N51 Fe1 N1 88.62(9) . 3_556
N2 Fe1 N1 75.30(8) 3_556 3_556
N2 Fe1 N1 104.70(8) . 3_556
N1 Fe1 N1 180.0 . 3_556
C1 N1 C5 117.8(2) . .
C1 N1 Fe1 126.60(18) . .
C5 N1 Fe1 115.52(17) . .
C6 N2 N3 113.6(2) . .
C6 N2 Fe1 115.09(17) . .
N3 N2 Fe1 131.31(16) . .
C7 N3 N2 111.0(2) . .
C12 N4 C8 116.7(3) . .
C6 S1 C7 86.49(13) . .
N1 C1 C2 122.5(2) . .
C3 C2 C1 119.2(3) . .
C2 C3 C4 119.0(3) . .
C5 C4 C3 118.5(2) . .
N1 C5 C4 123.1(2) . .
N1 C5 C6 113.8(2) . .
C4 C5 C6 123.1(2) . .
N2 C6 C5 120.2(2) . .
N2 C6 S1 113.8(2) . .
C5 C6 S1 126.00(19) . .
N3 C7 C8 124.9(2) . .
N3 C7 S1 115.1(2) . .
C8 C7 S1 119.99(19) . .
N4 C8 C9 124.3(2) . .
N4 C8 C7 114.2(2) . .
C9 C8 C7 121.5(2) . .
C8 C9 C10 117.7(3) . .
C11 C10 C9 119.1(3) . .
C10 C11 C12 118.8(3) . .
N4 C12 C11 123.4(3) . .
N61 Fe2 N61 179.994(2) 3_655 .
N61 Fe2 N22 91.08(9) 3_655 3_655
N61 Fe2 N22 88.92(9) . 3_655
N61 Fe2 N22 88.92(9) 3_655 .
N61 Fe2 N22 91.08(9) . .
N22 Fe2 N22 180.00(16) 3_655 .
N61 Fe2 N21 88.82(9) 3_655 .
N61 Fe2 N21 91.17(9) . .
N22 Fe2 N21 99.25(9) 3_655 .
N22 Fe2 N21 80.75(9) . .
N61 Fe2 N21 91.18(9) 3_655 3_655
N61 Fe2 N21 88.83(9) . 3_655
N22 Fe2 N21 80.75(9) 3_655 3_655
N22 Fe2 N21 99.25(9) . 3_655
N21 Fe2 N21 180.00(15) . 3_655
C21 N21 C25 116.6(2) . .
C21 N21 Fe2 129.32(18) . .
C25 N21 Fe2 114.01(17) . .
C26 N22 N23 113.1(2) . .
C26 N22 Fe2 113.97(18) . .
N23 N22 Fe2 132.82(17) . .
C27 N23 N22 111.2(2) . .
C32 N24 C28 116.2(3) . .
C26 S21 C27 86.95(13) . .
N21 C21 C22 122.9(3) . .
C23 C22 C21 119.5(3) . .
C22 C23 C24 118.5(3) . .
C25 C24 C23 119.0(3) . .
N21 C25 C24 123.5(3) . .
N21 C25 C26 112.8(2) . .
C24 C25 C26 123.6(2) . .
N22 C26 C25 117.2(2) . .
N22 C26 S21 114.1(2) . .
C25 C26 S21 128.6(2) . .
N23 C27 C28 124.6(2) . .
N23 C27 S21 114.6(2) . .
C28 C27 S21 120.8(2) . .
N24 C28 C29 124.6(3) . .
N24 C28 C27 113.9(2) . .
C29 C28 C27 121.6(3) . .
C28 C29 C30 117.7(3) . .
C31 C30 C29 118.9(3) . .
C30 C31 C32 119.1(3) . .
N24 C32 C31 123.4(3) . .
C61 N61 Fe2 177.8(2) . .
N61 C61 S61 178.1(3) . .
C51 N51 Fe1 160.2(2) . .
N51 C51 S51 179.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N51 2.087(3) 3_556
Fe1 N51 2.087(3) .
Fe1 N2 2.176(2) 3_556
Fe1 N2 2.176(2) .
Fe1 N1 2.215(2) .
Fe1 N1 2.215(2) 3_556
N1 C1 1.343(3) .
N1 C5 1.353(3) .
N2 C6 1.309(3) .
N2 N3 1.375(3) .
N3 C7 1.306(3) .
N4 C12 1.335(4) .
N4 C8 1.337(3) .
S1 C6 1.722(2) .
S1 C7 1.732(3) .
C1 C2 1.394(4) .
C2 C3 1.380(4) .
C3 C4 1.395(4) .
C4 C5 1.382(4) .
C5 C6 1.475(4) .
C7 C8 1.476(4) .
C8 C9 1.387(4) .
C9 C10 1.388(4) .
C10 C11 1.374(4) .
C11 C12 1.390(4) .
Fe2 N61 1.940(2) 3_655
Fe2 N61 1.940(2) .
Fe2 N22 1.986(2) 3_655
Fe2 N22 1.986(2) .
Fe2 N21 2.011(2) .
Fe2 N21 2.011(2) 3_655
N21 C21 1.340(3) .
N21 C25 1.361(3) .
N22 C26 1.320(3) .
N22 N23 1.374(3) .
N23 C27 1.316(3) .
N24 C32 1.340(4) .
N24 C28 1.348(3) .
S21 C26 1.710(3) .
S21 C27 1.731(3) .
C21 C22 1.388(4) .
C22 C23 1.378(4) .
C23 C24 1.380(4) .
C24 C25 1.373(4) .
C25 C26 1.458(4) .
C27 C28 1.469(4) .
C28 C29 1.380(4) .
C29 C30 1.392(4) .
C30 C31 1.375(4) .
C31 C32 1.386(4) .
N61 C61 1.165(3) .
C61 S61 1.634(3) .
N51 C51 1.168(3) .
C51 S51 1.621(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N51 Fe1 N1 C1 90.7(2) 3_556
N51 Fe1 N1 C1 -89.3(2) .
N2 Fe1 N1 C1 -0.1(2) 3_556
N2 Fe1 N1 C1 179.9(2) .
N1 Fe1 N1 C1 0(100) 3_556
N51 Fe1 N1 C5 -86.68(19) 3_556
N51 Fe1 N1 C5 93.32(19) .
N2 Fe1 N1 C5 -177.41(18) 3_556
N2 Fe1 N1 C5 2.59(18) .
N1 Fe1 N1 C5 0(100) 3_556
N51 Fe1 N2 C6 87.0(2) 3_556
N51 Fe1 N2 C6 -93.0(2) .
N2 Fe1 N2 C6 0(100) 3_556
N1 Fe1 N2 C6 -1.85(18) .
N1 Fe1 N2 C6 178.15(18) 3_556
N51 Fe1 N2 N3 -91.8(2) 3_556
N51 Fe1 N2 N3 88.2(2) .
N2 Fe1 N2 N3 0(100) 3_556
N1 Fe1 N2 N3 179.4(2) .
N1 Fe1 N2 N3 -0.6(2) 3_556
C6 N2 N3 C7 0.4(3) .
Fe1 N2 N3 C7 179.16(18) .
C5 N1 C1 C2 0.3(4) .
Fe1 N1 C1 C2 -177.0(2) .
N1 C1 C2 C3 -0.3(5) .
C1 C2 C3 C4 0.7(4) .
C2 C3 C4 C5 -1.1(4) .
C1 N1 C5 C4 -0.8(4) .
Fe1 N1 C5 C4 176.8(2) .
C1 N1 C5 C6 179.6(2) .
Fe1 N1 C5 C6 -2.9(3) .
C3 C4 C5 N1 1.2(4) .
C3 C4 C5 C6 -179.2(2) .
N3 N2 C6 C5 180.0(2) .
Fe1 N2 C6 C5 1.0(3) .
N3 N2 C6 S1 -0.6(3) .
Fe1 N2 C6 S1 -179.62(11) .
N1 C5 C6 N2 1.3(4) .
C4 C5 C6 N2 -178.4(3) .
N1 C5 C6 S1 -178.01(19) .
C4 C5 C6 S1 2.3(4) .
C7 S1 C6 N2 0.5(2) .
C7 S1 C6 C5 179.9(2) .
N2 N3 C7 C8 -178.4(2) .
N2 N3 C7 S1 0.0(3) .
C6 S1 C7 N3 -0.3(2) .
C6 S1 C7 C8 178.2(2) .
C12 N4 C8 C9 -0.2(4) .
C12 N4 C8 C7 -179.9(3) .
N3 C7 C8 N4 -170.3(3) .
S1 C7 C8 N4 11.3(3) .
N3 C7 C8 C9 10.0(4) .
S1 C7 C8 C9 -168.4(2) .
N4 C8 C9 C10 -1.0(4) .
C7 C8 C9 C10 178.7(3) .
C8 C9 C10 C11 1.4(4) .
C9 C10 C11 C12 -0.8(5) .
C8 N4 C12 C11 0.9(5) .
C10 C11 C12 N4 -0.4(5) .
N61 Fe2 N21 C21 -97.9(2) 3_655
N61 Fe2 N21 C21 82.0(2) .
N22 Fe2 N21 C21 -7.0(2) 3_655
N22 Fe2 N21 C21 173.0(2) .
N21 Fe2 N21 C21 0.00(15) 3_655
N61 Fe2 N21 C25 79.52(19) 3_655
N61 Fe2 N21 C25 -100.49(19) .
N22 Fe2 N21 C25 170.42(18) 3_655
N22 Fe2 N21 C25 -9.58(18) .
N21 Fe2 N21 C25 0.00(15) 3_655
N61 Fe2 N22 C26 -78.87(19) 3_655
N61 Fe2 N22 C26 101.13(19) .
N22 Fe2 N22 C26 -117(100) 3_655
N21 Fe2 N22 C26 10.12(19) .
N21 Fe2 N22 C26 -169.88(19) 3_655
N61 Fe2 N22 N23 97.4(2) 3_655
N61 Fe2 N22 N23 -82.6(2) .
N22 Fe2 N22 N23 59(100) 3_655
N21 Fe2 N22 N23 -173.7(2) .
N21 Fe2 N22 N23 6.3(2) 3_655
C26 N22 N23 C27 1.5(3) .
Fe2 N22 N23 C27 -174.75(19) .
C25 N21 C21 C22 -0.5(4) .
Fe2 N21 C21 C22 176.9(2) .
N21 C21 C22 C23 -0.7(4) .
C21 C22 C23 C24 1.4(4) .
C22 C23 C24 C25 -0.8(5) .
C21 N21 C25 C24 1.2(4) .
Fe2 N21 C25 C24 -176.6(2) .
C21 N21 C25 C26 -174.8(2) .
Fe2 N21 C25 C26 7.4(3) .
C23 C24 C25 N21 -0.5(4) .
C23 C24 C25 C26 175.0(3) .
N23 N22 C26 C25 173.9(2) .
Fe2 N22 C26 C25 -9.2(3) .
N23 N22 C26 S21 -2.3(3) .
Fe2 N22 C26 S21 174.66(12) .
N21 C25 C26 N22 1.1(4) .
C24 C25 C26 N22 -174.9(3) .
N21 C25 C26 S21 176.6(2) .
C24 C25 C26 S21 0.7(4) .
C27 S21 C26 N22 1.9(2) .
C27 S21 C26 C25 -173.8(3) .
N22 N23 C27 C28 180.0(2) .
N22 N23 C27 S21 0.0(3) .
C26 S21 C27 N23 -1.0(2) .
C26 S21 C27 C28 179.0(2) .
C32 N24 C28 C29 -0.9(4) .
C32 N24 C28 C27 179.0(2) .
N23 C27 C28 N24 -176.4(2) .
S21 C27 C28 N24 3.6(3) .
N23 C27 C28 C29 3.5(4) .
S21 C27 C28 C29 -176.5(2) .
N24 C28 C29 C30 1.1(4) .
C27 C28 C29 C30 -178.7(3) .
C28 C29 C30 C31 -0.1(4) .
C29 C30 C31 C32 -1.1(4) .
C28 N24 C32 C31 -0.4(4) .
C30 C31 C32 N24 1.4(5) .
N61 Fe2 N61 C61 -51(6) 3_655
N22 Fe2 N61 C61 -17(6) 3_655
N22 Fe2 N61 C61 163(6) .
N21 Fe2 N61 C61 -116(6) .
N21 Fe2 N61 C61 64(6) 3_655
Fe2 N61 C61 S61 118(7) .
N51 Fe1 N51 C51 -169(5) 3_556
N2 Fe1 N51 C51 64.0(6) 3_556
N2 Fe1 N51 C51 -116.0(6) .
N1 Fe1 N51 C51 168.6(6) .
N1 Fe1 N51 C51 -11.4(6) 3_556
Fe1 N51 C51 S51 160(100) .
