#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:10:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025002.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_7025002
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                 110.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.937(5)
_cell_length_b                   8.0205(16)
_cell_length_c                   16.694(3)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     2882.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       29
_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            48179
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.8157
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.504
_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         0.341
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0439
_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)+(0.0367P)²+0.9415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3851
_reflns_number_total             6599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924223f.txt
_cod_data_source_block           jmk193_3_rt
_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        2882.7(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025002
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 1.0000 0.5000 0.04377(15) Uani 1 2 d S
N1 N 0.01292(10) 0.8056(3) 0.41325(13) 0.0465(6) Uani 1 1 d .
N2 N 0.07103(10) 1.1008(3) 0.45335(14) 0.0441(5) Uani 1 1 d .
N3 N 0.10304(10) 1.2492(3) 0.46964(14) 0.0459(6) Uani 1 1 d .
N4 N 0.21522(13) 1.3897(3) 0.37993(16) 0.0683(8) Uani 1 1 d .
S1 S 0.14380(3) 1.08440(10) 0.36831(5) 0.0518(2) Uani 1 1 d .
C1 C -0.01650(14) 0.6583(4) 0.39491(19) 0.0576(8) Uani 1 1 d .
H1 H -0.0471 0.6343 0.4179 0.069 Uiso 1 1 calc R
C2 C -0.00302(15) 0.5407(4) 0.3430(2) 0.0595(8) Uani 1 1 d .
H2 H -0.0243 0.4398 0.3318 0.071 Uiso 1 1 calc R
C3 C 0.04181(14) 0.5743(4) 0.30849(19) 0.0582(8) Uani 1 1 d .
H3 H 0.0513 0.4972 0.2733 0.070 Uiso 1 1 calc R
C4 C 0.07278(13) 0.7257(4) 0.32703(17) 0.0500(7) Uani 1 1 d .
H4 H 0.1037 0.7513 0.3047 0.060 Uiso 1 1 calc R
C5 C 0.05721(12) 0.8375(3) 0.37894(16) 0.0416(6) Uani 1 1 d .
C6 C 0.08730(12) 1.0019(3) 0.40265(16) 0.0416(6) Uani 1 1 d .
C7 C 0.14263(12) 1.2569(3) 0.42917(15) 0.0416(6) Uani 1 1 d .
C8 C 0.18481(12) 1.3982(3) 0.43480(17) 0.0454(7) Uani 1 1 d .
C9 C 0.19243(14) 1.5244(4) 0.49340(19) 0.0587(8) Uani 1 1 d .
H9 H 0.1702 1.5252 0.5307 0.070 Uiso 1 1 calc R
C10 C 0.23421(16) 1.6504(4) 0.4951(2) 0.0714(9) Uani 1 1 d .
H10 H 0.2409 1.7377 0.5340 0.086 Uiso 1 1 calc R
C11 C 0.26536(18) 1.6442(5) 0.4389(2) 0.0848(12) Uani 1 1 d .
H11 H 0.2934 1.7277 0.4384 0.102 Uiso 1 1 calc R
C12 C 0.25473(18) 1.5135(5) 0.3831(2) 0.0893(13) Uani 1 1 d .
H12 H 0.2763 1.5107 0.3451 0.107 Uiso 1 1 calc R
N51 N -0.06971(12) 1.1173(3) 0.39965(16) 0.0628(7) Uani 1 1 d .
C51 C -0.10941(13) 1.2062(4) 0.36256(18) 0.0469(7) Uani 1 1 d .
S51 S -0.16446(4) 1.33083(13) 0.31094(6) 0.0756(3) Uani 1 1 d .
Fe2 Fe 0.5000 0.0000 0.0000 0.04599(16) Uani 1 2 d S
N21 N 0.49896(10) 0.2283(3) -0.07420(14) 0.0477(6) Uani 1 1 d .
N22 N 0.43178(10) 0.1617(3) 0.02661(14) 0.0475(6) Uani 1 1 d .
N23 N 0.39578(11) 0.1411(3) 0.07690(14) 0.0512(6) Uani 1 1 d .
N24 N 0.26791(11) 0.3994(3) 0.07861(14) 0.0529(6) Uani 1 1 d .
S21 S 0.35554(4) 0.40308(9) -0.01346(5) 0.0532(2) Uani 1 1 d .
C21 C 0.53473(14) 0.2637(4) -0.12027(18) 0.0560(8) Uani 1 1 d .
H21 H 0.5668 0.1909 -0.1181 0.067 Uiso 1 1 calc R
C22 C 0.52621(16) 0.4040(4) -0.17117(19) 0.0626(8) Uani 1 1 d .
H22 H 0.5519 0.4248 -0.2026 0.075 Uiso 1 1 calc R
C23 C 0.47923(17) 0.5118(4) -0.1744(2) 0.0712(10) Uani 1 1 d .
H23 H 0.4726 0.6071 -0.2081 0.085 Uiso 1 1 calc R
C24 C 0.44179(15) 0.4775(4) -0.1270(2) 0.0618(8) Uani 1 1 d .
H24 H 0.4096 0.5491 -0.1284 0.074 Uiso 1 1 calc R
C25 C 0.45284(13) 0.3361(3) -0.07772(16) 0.0440(6) Uani 1 1 d .
C26 C 0.41684(12) 0.2930(3) -0.02278(16) 0.0443(6) Uani 1 1 d .
C27 C 0.35406(13) 0.2590(3) 0.06276(17) 0.0467(7) Uani 1 1 d .
C28 C 0.30876(13) 0.2748(4) 0.10710(17) 0.0483(7) Uani 1 1 d .
C29 C 0.30972(15) 0.1673(4) 0.17214(19) 0.0643(8) Uani 1 1 d .
H29 H 0.3392 0.0828 0.1899 0.077 Uiso 1 1 calc R
C30 C 0.26538(17) 0.1899(5) 0.2099(2) 0.0761(10) Uani 1 1 d .
H30 H 0.2645 0.1205 0.2542 0.091 Uiso 1 1 calc R
C31 C 0.22254(16) 0.3157(5) 0.1816(2) 0.0725(10) Uani 1 1 d .
H31 H 0.1921 0.3326 0.2058 0.087 Uiso 1 1 calc R
C32 C 0.22568(15) 0.4159(4) 0.1166(2) 0.0654(9) Uani 1 1 d .
H32 H 0.1965 0.5007 0.0978 0.079 Uiso 1 1 calc R
N61 N 0.57130(13) 0.0900(3) 0.10669(17) 0.0611(7) Uani 1 1 d .
C61 C 0.60906(13) 0.1355(3) 0.16928(19) 0.0464(7) Uani 1 1 d .
S61 S 0.66092(4) 0.20344(13) 0.25503(6) 0.0752(3) 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 179.997(1) . 3_576
N51 Fe1 N2 90.35(9) . .
N51 Fe1 N2 89.65(9) 3_576 .
N51 Fe1 N2 89.65(9) . 3_576
N51 Fe1 N2 90.35(9) 3_576 3_576
N2 Fe1 N2 180.00(6) . 3_576
N51 Fe1 N1 91.75(10) . .
N51 Fe1 N1 88.25(10) 3_576 .
N2 Fe1 N1 75.15(8) . .
N2 Fe1 N1 104.85(8) 3_576 .
N51 Fe1 N1 88.25(10) . 3_576
N51 Fe1 N1 91.75(10) 3_576 3_576
N2 Fe1 N1 104.85(8) . 3_576
N2 Fe1 N1 75.15(8) 3_576 3_576
N1 Fe1 N1 180.0 . 3_576
C1 N1 C5 117.5(2) . .
C1 N1 Fe1 126.74(18) . .
C5 N1 Fe1 115.66(18) . .
C6 N2 N3 113.7(2) . .
C6 N2 Fe1 114.89(17) . .
N3 N2 Fe1 131.40(16) . .
C7 N3 N2 110.9(2) . .
C8 N4 C12 116.5(3) . .
C6 S1 C7 86.89(13) . .
N1 C1 C2 122.6(3) . .
C3 C2 C1 119.4(3) . .
C2 C3 C4 118.7(3) . .
C5 C4 C3 119.1(3) . .
N1 C5 C4 122.6(2) . .
N1 C5 C6 113.9(2) . .
C4 C5 C6 123.5(2) . .
N2 C6 C5 120.3(2) . .
N2 C6 S1 113.5(2) . .
C5 C6 S1 126.2(2) . .
N3 C7 C8 124.2(2) . .
N3 C7 S1 115.0(2) . .
C8 C7 S1 120.83(18) . .
N4 C8 C9 124.0(3) . .
N4 C8 C7 113.9(2) . .
C9 C8 C7 122.1(2) . .
C8 C9 C10 117.9(3) . .
C11 C10 C9 118.8(3) . .
C10 C11 C12 119.0(3) . .
N4 C12 C11 123.8(3) . .
C51 N51 Fe1 161.5(3) . .
N51 C51 S51 179.7(3) . .
N61 Fe2 N61 180.0 . 3_655
N61 Fe2 N22 91.52(9) . .
N61 Fe2 N22 88.48(9) 3_655 .
N61 Fe2 N22 88.48(9) . 3_655
N61 Fe2 N22 91.52(9) 3_655 3_655
N22 Fe2 N22 180.00(11) . 3_655
N61 Fe2 N21 92.62(9) . .
N61 Fe2 N21 87.38(9) 3_655 .
N22 Fe2 N21 75.67(8) . .
N22 Fe2 N21 104.33(8) 3_655 .
N61 Fe2 N21 87.38(9) . 3_655
N61 Fe2 N21 92.62(9) 3_655 3_655
N22 Fe2 N21 104.33(8) . 3_655
N22 Fe2 N21 75.67(8) 3_655 3_655
N21 Fe2 N21 180.00(14) . 3_655
C21 N21 C25 117.8(2) . .
C21 N21 Fe2 127.64(19) . .
C25 N21 Fe2 114.35(17) . .
C26 N22 N23 113.5(2) . .
C26 N22 Fe2 113.49(17) . .
N23 N22 Fe2 132.32(17) . .
C27 N23 N22 111.0(2) . .
C32 N24 C28 116.0(3) . .
C26 S21 C27 86.98(13) . .
N21 C21 C22 122.9(3) . .
C23 C22 C21 118.7(3) . .
C22 C23 C24 119.2(3) . .
C25 C24 C23 119.0(3) . .
N21 C25 C24 122.3(3) . .
N21 C25 C26 114.9(2) . .
C24 C25 C26 122.7(2) . .
N22 C26 C25 120.1(2) . .
N22 C26 S21 113.7(2) . .
C25 C26 S21 126.2(2) . .
N23 C27 C28 124.8(3) . .
N23 C27 S21 114.7(2) . .
C28 C27 S21 120.6(2) . .
N24 C28 C29 124.4(3) . .
N24 C28 C27 114.4(2) . .
C29 C28 C27 121.2(3) . .
C28 C29 C30 117.6(3) . .
C31 C30 C29 119.4(3) . .
C32 C31 C30 118.5(3) . .
N24 C32 C31 124.2(3) . .
C61 N61 Fe2 175.7(3) . .
N61 C61 S61 178.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N51 2.098(3) .
Fe1 N51 2.098(3) 3_576
Fe1 N2 2.188(2) .
Fe1 N2 2.188(2) 3_576
Fe1 N1 2.216(2) .
Fe1 N1 2.216(2) 3_576
N1 C1 1.342(3) .
N1 C5 1.352(3) .
N2 C6 1.305(3) .
N2 N3 1.376(3) .
N3 C7 1.307(3) .
N4 C8 1.331(3) .
N4 C12 1.333(4) .
S1 C6 1.720(2) .
S1 C7 1.722(3) .
C1 C2 1.386(4) .
C2 C3 1.368(4) .
C3 C4 1.386(4) .
C4 C5 1.377(4) .
C5 C6 1.477(4) .
C7 C8 1.472(4) .
C8 C9 1.377(4) .
C9 C10 1.386(4) .
C10 C11 1.363(5) .
C11 C12 1.368(5) .
N51 C51 1.154(3) .
C51 S51 1.608(3) .
Fe2 N61 2.088(3) .
Fe2 N61 2.088(3) 3_655
Fe2 N22 2.192(2) .
Fe2 N22 2.192(2) 3_655
Fe2 N21 2.206(2) .
Fe2 N21 2.206(2) 3_655
N21 C21 1.334(3) .
N21 C25 1.352(3) .
N22 C26 1.308(3) .
N22 N23 1.376(3) .
N23 C27 1.308(3) .
N24 C32 1.335(4) .
N24 C28 1.340(3) .
S21 C26 1.712(3) .
S21 C27 1.728(3) .
C21 C22 1.383(4) .
C22 C23 1.368(4) .
C23 C24 1.381(4) .
C24 C25 1.372(4) .
C25 C26 1.472(4) .
C27 C28 1.474(4) .
C28 C29 1.381(4) .
C29 C30 1.381(4) .
C30 C31 1.374(5) .
C31 C32 1.371(5) .
N61 C61 1.162(3) .
C61 S61 1.608(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) .
N51 Fe1 N1 C1 89.3(2) 3_576
N2 Fe1 N1 C1 179.4(2) .
N2 Fe1 N1 C1 -0.6(2) 3_576
N1 Fe1 N1 C1 136(100) 3_576
N51 Fe1 N1 C5 92.59(19) .
N51 Fe1 N1 C5 -87.41(19) 3_576
N2 Fe1 N1 C5 2.69(17) .
N2 Fe1 N1 C5 -177.31(17) 3_576
N1 Fe1 N1 C5 -41(100) 3_576
N51 Fe1 N2 C6 -93.9(2) .
N51 Fe1 N2 C6 86.1(2) 3_576
N2 Fe1 N2 C6 -154(100) 3_576
N1 Fe1 N2 C6 -2.19(18) .
N1 Fe1 N2 C6 177.81(18) 3_576
N51 Fe1 N2 N3 88.0(2) .
N51 Fe1 N2 N3 -92.0(2) 3_576
N2 Fe1 N2 N3 28(100) 3_576
N1 Fe1 N2 N3 179.7(2) .
N1 Fe1 N2 N3 -0.3(2) 3_576
C6 N2 N3 C7 0.5(3) .
Fe1 N2 N3 C7 178.64(18) .
C5 N1 C1 C2 0.1(4) .
Fe1 N1 C1 C2 -176.6(2) .
N1 C1 C2 C3 -0.2(5) .
C1 C2 C3 C4 0.4(5) .
C2 C3 C4 C5 -0.5(4) .
C1 N1 C5 C4 -0.2(4) .
Fe1 N1 C5 C4 176.9(2) .
C1 N1 C5 C6 -179.8(2) .
Fe1 N1 C5 C6 -2.7(3) .
C3 C4 C5 N1 0.4(4) .
C3 C4 C5 C6 180.0(3) .
N3 N2 C6 C5 180.0(2) .
Fe1 N2 C6 C5 1.5(3) .
N3 N2 C6 S1 -0.8(3) .
Fe1 N2 C6 S1 -179.30(11) .
N1 C5 C6 N2 0.8(4) .
C4 C5 C6 N2 -178.8(3) .
N1 C5 C6 S1 -178.21(19) .
C4 C5 C6 S1 2.1(4) .
C7 S1 C6 N2 0.7(2) .
C7 S1 C6 C5 179.8(2) .
N2 N3 C7 C8 -178.7(2) .
N2 N3 C7 S1 0.1(3) .
C6 S1 C7 N3 -0.4(2) .
C6 S1 C7 C8 178.4(2) .
C12 N4 C8 C9 -0.5(5) .
C12 N4 C8 C7 -179.1(3) .
N3 C7 C8 N4 -171.6(3) .
S1 C7 C8 N4 9.7(3) .
N3 C7 C8 C9 9.8(4) .
S1 C7 C8 C9 -168.9(2) .
N4 C8 C9 C10 0.2(5) .
C7 C8 C9 C10 178.6(3) .
C8 C9 C10 C11 0.4(5) .
C9 C10 C11 C12 -0.5(6) .
C8 N4 C12 C11 0.4(6) .
C10 C11 C12 N4 0.1(7) .
N51 Fe1 N51 C51 -117(4) 3_576
N2 Fe1 N51 C51 -112.6(8) .
N2 Fe1 N51 C51 67.4(8) 3_576
N1 Fe1 N51 C51 172.3(8) .
N1 Fe1 N51 C51 -7.7(8) 3_576
Fe1 N51 C51 S51 78(61) .
N61 Fe2 N21 C21 85.2(2) .
N61 Fe2 N21 C21 -94.8(2) 3_655
N22 Fe2 N21 C21 176.1(3) .
N22 Fe2 N21 C21 -3.9(3) 3_655
N21 Fe2 N21 C21 0.00(17) 3_655
N61 Fe2 N21 C25 -100.64(19) .
N61 Fe2 N21 C25 79.36(19) 3_655
N22 Fe2 N21 C25 -9.74(18) .
N22 Fe2 N21 C25 170.26(18) 3_655
N21 Fe2 N21 C25 0.00(13) 3_655
N61 Fe2 N22 C26 103.0(2) .
N61 Fe2 N22 C26 -77.0(2) 3_655
N22 Fe2 N22 C26 62(100) 3_655
N21 Fe2 N22 C26 10.72(19) .
N21 Fe2 N22 C26 -169.28(19) 3_655
N61 Fe2 N22 N23 -87.0(2) .
N61 Fe2 N22 N23 93.0(2) 3_655
N22 Fe2 N22 N23 -128(100) 3_655
N21 Fe2 N22 N23 -179.3(2) .
N21 Fe2 N22 N23 0.7(2) 3_655
C26 N22 N23 C27 0.5(3) .
Fe2 N22 N23 C27 -169.46(19) .
C25 N21 C21 C22 -0.4(4) .
Fe2 N21 C21 C22 173.6(2) .
N21 C21 C22 C23 0.2(5) .
C21 C22 C23 C24 -0.1(5) .
C22 C23 C24 C25 0.2(5) .
C21 N21 C25 C24 0.5(4) .
Fe2 N21 C25 C24 -174.2(2) .
C21 N21 C25 C26 -177.7(2) .
Fe2 N21 C25 C26 7.6(3) .
C23 C24 C25 N21 -0.4(5) .
C23 C24 C25 C26 177.7(3) .
N23 N22 C26 C25 177.3(2) .
Fe2 N22 C26 C25 -10.7(3) .
N23 N22 C26 S21 -1.1(3) .
Fe2 N22 C26 S21 170.83(12) .
N21 C25 C26 N22 2.2(4) .
C24 C25 C26 N22 -176.0(3) .
N21 C25 C26 S21 -179.6(2) .
C24 C25 C26 S21 2.2(4) .
C27 S21 C26 N22 1.0(2) .
C27 S21 C26 C25 -177.3(3) .
N22 N23 C27 C28 -179.0(2) .
N22 N23 C27 S21 0.3(3) .
C26 S21 C27 N23 -0.8(2) .
C26 S21 C27 C28 178.6(2) .
C32 N24 C28 C29 -0.6(4) .
C32 N24 C28 C27 179.1(2) .
N23 C27 C28 N24 -176.1(3) .
S21 C27 C28 N24 4.6(3) .
N23 C27 C28 C29 3.7(4) .
S21 C27 C28 C29 -175.6(2) .
N24 C28 C29 C30 0.2(5) .
C27 C28 C29 C30 -179.5(3) .
C28 C29 C30 C31 0.3(5) .
C29 C30 C31 C32 -0.4(5) .
C28 N24 C32 C31 0.5(4) .
C30 C31 C32 N24 0.0(5) .
N61 Fe2 N61 C61 -133(4) 3_655
N22 Fe2 N61 C61 65(3) .
N22 Fe2 N61 C61 -115(3) 3_655
N21 Fe2 N61 C61 141(3) .
N21 Fe2 N61 C61 -39(3) 3_655
Fe2 N61 C61 S61 -120(10) .
