#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/68/7026804.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_7026804
loop_
_publ_author_name
'Kitchen, Jonathan A.'
'Jameson, Guy N. L.'
'Milway, Victoria A.'
'Tallon, Jeffery L.'
'Brooker, Sally'
_publ_section_title
;
 When three is not a crowd: the first trinuclear complexes of
 N4-substituted-3,5-dipyridyl-1,2,4-triazole ligands,
 [Fe(II)3(Rdpt)4(NCS)6].
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7637
_journal_page_last               7639
_journal_paper_doi               10.1039/c0dt00716a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C78 H52 Fe3 N26 S6'
_chemical_formula_weight         1713.37
_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                114.110(3)
_cell_angle_beta                 113.698(3)
_cell_angle_gamma                96.908(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3260(6)
_cell_length_b                   14.0041(8)
_cell_length_c                   14.1140(13)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.84
_cell_volume                     1914.7(2)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa Apex II 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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30978
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALE
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0364
_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)+(0.0321P)²+1.1141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                6616
_reflns_number_total             7763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00716a.txt
_cod_data_source_block           jak671
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7026804
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
Fe1 Fe 0.0000 0.0000 0.0000 0.01238(10) Uani 1 2 d S
Fe2 Fe 0.26235(3) -0.25239(2) 0.00641(3) 0.01272(8) Uani 1 1 d .
N1 N 0.04358(16) 0.10363(15) 0.18394(15) 0.0138(4) Uani 1 1 d .
N2 N 0.10978(16) -0.07768(14) 0.09483(15) 0.0131(4) Uani 1 1 d .
N3 N 0.11938(16) -0.18278(15) 0.05872(15) 0.0139(4) Uani 1 1 d .
N4 N 0.21060(16) -0.34707(15) 0.08057(15) 0.0140(4) Uani 1 1 d .
N5 N 0.11660(16) -0.12329(15) 0.22836(15) 0.0128(4) Uani 1 1 d .
C1 C 0.0331(2) 0.20410(18) 0.2306(2) 0.0174(5) Uani 1 1 d .
H1 H -0.0053 0.2315 0.1787 0.021 Uiso 1 1 calc R
C2 C 0.0762(2) 0.26998(19) 0.3519(2) 0.0199(5) Uani 1 1 d .
H2 H 0.0650 0.3401 0.3821 0.024 Uiso 1 1 calc R
C3 C 0.1356(2) 0.23179(19) 0.4280(2) 0.0197(5) Uani 1 1 d .
H3 H 0.1680 0.2764 0.5117 0.024 Uiso 1 1 calc R
C4 C 0.1478(2) 0.12769(18) 0.38128(19) 0.0168(4) Uani 1 1 d .
H4 H 0.1882 0.0996 0.4318 0.020 Uiso 1 1 calc R
C5 C 0.09933(19) 0.06620(18) 0.25898(18) 0.0137(4) Uani 1 1 d .
C6 C 0.10941(18) -0.04329(17) 0.19665(18) 0.0124(4) Uani 1 1 d .
C7 C 0.12347(19) -0.20865(18) 0.13957(18) 0.0131(4) Uani 1 1 d .
C8 C 0.14327(19) -0.31092(17) 0.13548(18) 0.0133(4) Uani 1 1 d .
C9 C 0.0967(2) -0.36833(19) 0.17884(19) 0.0175(5) Uani 1 1 d .
H9 H 0.0483 -0.3421 0.2155 0.021 Uiso 1 1 calc R
C10 C 0.1224(2) -0.46472(19) 0.1673(2) 0.0199(5) Uani 1 1 d .
H10 H 0.0919 -0.5057 0.1963 0.024 Uiso 1 1 calc R
C11 C 0.1928(2) -0.50119(19) 0.1132(2) 0.0206(5) Uani 1 1 d .
H11 H 0.2125 -0.5665 0.1059 0.025 Uiso 1 1 calc R
C12 C 0.2340(2) -0.44054(18) 0.0700(2) 0.0179(5) Uani 1 1 d .
H12 H 0.2807 -0.4665 0.0313 0.022 Uiso 1 1 calc R
C13 C 0.1166(2) -0.12016(17) 0.33209(18) 0.0139(4) Uani 1 1 d .
C14 C 0.0050(2) -0.12971(18) 0.33509(19) 0.0170(4) Uani 1 1 d .
H14 H -0.0695 -0.1370 0.2713 0.020 Uiso 1 1 calc R
C15 C 0.0052(2) -0.12831(19) 0.4343(2) 0.0213(5) Uani 1 1 d .
H15 H -0.0697 -0.1338 0.4392 0.026 Uiso 1 1 calc R
C16 C 0.1137(2) -0.1190(2) 0.5256(2) 0.0244(5) Uani 1 1 d .
H16 H 0.1129 -0.1182 0.5929 0.029 Uiso 1 1 calc R
C17 C 0.2237(2) -0.1107(2) 0.5200(2) 0.0255(5) Uani 1 1 d .
H17 H 0.2978 -0.1052 0.5828 0.031 Uiso 1 1 calc R
C18 C 0.2259(2) -0.11036(19) 0.42238(19) 0.0193(5) Uani 1 1 d .
H18 H 0.3012 -0.1035 0.4182 0.023 Uiso 1 1 calc R
N21 N 0.31495(16) -0.16161(15) -0.07158(15) 0.0146(4) Uani 1 1 d .
N22 N 0.38553(16) -0.32829(15) -0.04977(16) 0.0150(4) Uani 1 1 d .
N23 N 0.39504(17) -0.43198(15) -0.07532(16) 0.0163(4) Uani 1 1 d .
N24 N 0.45897(19) -0.60398(16) -0.30407(17) 0.0234(4) Uani 1 1 d .
N25 N 0.40679(16) -0.39407(15) -0.20929(15) 0.0141(4) Uani 1 1 d .
C21 C 0.2969(2) -0.06683(18) -0.06152(19) 0.0173(4) Uani 1 1 d .
H21 H 0.2561 -0.0351 -0.0182 0.021 Uiso 1 1 calc R
C22 C 0.3351(2) -0.01264(19) -0.1116(2) 0.0189(5) Uani 1 1 d .
H22 H 0.3191 0.0540 -0.1044 0.023 Uiso 1 1 calc R
C23 C 0.3971(2) -0.05762(19) -0.1722(2) 0.0196(5) Uani 1 1 d .
H23 H 0.4255 -0.0214 -0.2062 0.024 Uiso 1 1 calc R
C24 C 0.4177(2) -0.15576(18) -0.18307(19) 0.0177(5) Uani 1 1 d .
H24 H 0.4597 -0.1880 -0.2247 0.021 Uiso 1 1 calc R
C25 C 0.37537(19) -0.20562(18) -0.13175(19) 0.0147(4) Uani 1 1 d .
C26 C 0.39207(19) -0.30684(18) -0.13041(18) 0.0140(4) Uani 1 1 d .
C27 C 0.40698(19) -0.47046(18) -0.17134(19) 0.0152(4) Uani 1 1 d .
C28 C 0.4126(2) -0.58268(18) -0.22953(19) 0.0163(4) Uani 1 1 d .
C29 C 0.3708(2) -0.6600(2) -0.2040(2) 0.0262(5) Uani 1 1 d .
H29 H 0.3382 -0.6412 -0.1508 0.031 Uiso 1 1 calc R
C30 C 0.3770(3) -0.7651(2) -0.2570(2) 0.0304(6) Uani 1 1 d .
H30 H 0.3500 -0.8195 -0.2399 0.036 Uiso 1 1 calc R
C31 C 0.4235(2) -0.7894(2) -0.3354(2) 0.0237(5) Uani 1 1 d .
H31 H 0.4284 -0.8611 -0.3741 0.028 Uiso 1 1 calc R
C32 C 0.4621(2) -0.7073(2) -0.3556(2) 0.0263(5) Uani 1 1 d .
H32 H 0.4934 -0.7247 -0.4099 0.032 Uiso 1 1 calc R
C33 C 0.4019(2) -0.40396(18) -0.31752(19) 0.0155(4) Uani 1 1 d .
C34 C 0.5130(2) -0.37455(19) -0.3179(2) 0.0212(5) Uani 1 1 d .
H34 H 0.5923 -0.3542 -0.2507 0.025 Uiso 1 1 calc R
C35 C 0.5054(2) -0.3757(2) -0.4193(2) 0.0277(6) Uani 1 1 d .
H35 H 0.5803 -0.3548 -0.4213 0.033 Uiso 1 1 calc R
C36 C 0.3903(3) -0.4070(2) -0.5166(2) 0.0310(6) Uani 1 1 d .
H36 H 0.3861 -0.4094 -0.5863 0.037 Uiso 1 1 calc R
C37 C 0.2807(2) -0.4349(2) -0.5141(2) 0.0308(6) Uani 1 1 d .
H37 H 0.2015 -0.4551 -0.5813 0.037 Uiso 1 1 calc R
C38 C 0.2863(2) -0.4334(2) -0.4130(2) 0.0230(5) Uani 1 1 d .
H38 H 0.2114 -0.4525 -0.4103 0.028 Uiso 1 1 calc R
N40 N 0.15486(17) 0.11491(15) 0.03017(16) 0.0184(4) Uani 1 1 d .
C40 C 0.20404(19) 0.17408(18) 0.00922(18) 0.0159(4) Uani 1 1 d .
S40 S 0.27358(5) 0.25495(5) -0.02147(5) 0.02108(13) Uani 1 1 d .
N50 N 0.11702(17) -0.37351(16) -0.16713(16) 0.0174(4) Uani 1 1 d .
C50 C 0.0879(2) -0.46068(19) -0.2496(2) 0.0179(5) Uani 1 1 d .
S50 S 0.04420(6) -0.58307(5) -0.36283(6) 0.03526(17) Uani 1 1 d .
N60 N 0.38737(17) -0.11854(16) 0.17811(16) 0.0186(4) Uani 1 1 d .
C60 C 0.40959(19) -0.03606(19) 0.2627(2) 0.0168(5) Uani 1 1 d .
S60 S 0.44235(6) 0.07913(5) 0.37975(6) 0.03015(15) 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
_geom_angle_publ_flag
N40 Fe1 N40 180.0 . 2 ?
N40 Fe1 N1 90.17(7) . . y
N40 Fe1 N1 89.83(7) 2 . y
N40 Fe1 N1 89.83(7) . 2 ?
N40 Fe1 N1 90.17(7) 2 2 ?
N1 Fe1 N1 180.0 . 2 ?
N40 Fe1 N2 96.87(7) . . y
N40 Fe1 N2 83.13(7) 2 . y
N1 Fe1 N2 76.61(6) . . y
N1 Fe1 N2 103.39(6) 2 . y
N40 Fe1 N2 83.13(7) . 2 ?
N40 Fe1 N2 96.87(7) 2 2 ?
N1 Fe1 N2 103.39(6) . 2 ?
N1 Fe1 N2 76.61(6) 2 2 ?
N2 Fe1 N2 180.0 . 2 ?
N60 Fe2 N50 171.17(7) . . y
N60 Fe2 N4 90.73(7) . . y
N50 Fe2 N4 90.80(7) . . y
N60 Fe2 N22 103.35(7) . . y
N50 Fe2 N22 84.78(7) . . y
N4 Fe2 N22 102.77(6) . . y
N60 Fe2 N21 90.41(7) . . y
N50 Fe2 N21 88.26(7) . . y
N4 Fe2 N21 178.32(6) . . y
N22 Fe2 N21 75.75(6) . . y
N60 Fe2 N3 80.01(7) . . y
N50 Fe2 N3 91.99(7) . . y
N4 Fe2 N3 75.05(6) . . y
N22 Fe2 N3 176.10(6) . . y
N21 Fe2 N3 106.37(6) . . y
C1 N1 C5 118.03(18) . . ?
C1 N1 Fe1 126.31(14) . . ?
C5 N1 Fe1 115.23(13) . . ?
C6 N2 N3 107.68(16) . . ?
C6 N2 Fe1 108.20(13) . . ?
N3 N2 Fe1 133.95(13) . . ?
C7 N3 N2 107.18(16) . . ?
C7 N3 Fe2 104.41(12) . . ?
N2 N3 Fe2 130.29(12) . . ?
C12 N4 C8 118.29(17) . . ?
C12 N4 Fe2 124.88(14) . . ?
C8 N4 Fe2 116.71(13) . . ?
C6 N5 C7 104.94(16) . . ?
C6 N5 C13 127.97(17) . . ?
C7 N5 C13 127.09(17) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 123.11(19) . . ?
N1 C5 C6 112.35(17) . . ?
C4 C5 C6 124.43(19) . . ?
N2 C6 N5 110.04(18) . . ?
N2 C6 C5 121.38(18) . . ?
N5 C6 C5 128.57(17) . . ?
N3 C7 N5 110.15(18) . . ?
N3 C7 C8 122.43(18) . . ?
N5 C7 C8 127.23(18) . . ?
N4 C8 C9 122.42(19) . . ?
N4 C8 C7 112.49(17) . . ?
C9 C8 C7 125.06(18) . . ?
C10 C9 C8 118.27(19) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 118.7(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N4 C12 C11 122.63(19) . . ?
N4 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C18 C13 C14 122.55(19) . . ?
C18 C13 N5 119.06(18) . . ?
C14 C13 N5 118.38(18) . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 118.5(2) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C21 N21 C25 118.45(18) . . ?
C21 N21 Fe2 125.88(14) . . ?
C25 N21 Fe2 115.62(13) . . ?
C26 N22 N23 108.34(16) . . ?
C26 N22 Fe2 110.07(13) . . ?
N23 N22 Fe2 129.78(13) . . ?
C27 N23 N22 106.78(17) . . ?
C28 N24 C32 116.2(2) . . ?
C26 N25 C27 104.68(16) . . ?
C26 N25 C33 124.08(17) . . ?
C27 N25 C33 130.56(18) . . ?
N21 C21 C22 122.69(19) . . ?
N21 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.7(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 118.31(19) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
N21 C25 C24 122.28(19) . . ?
N21 C25 C26 111.56(17) . . ?
C24 C25 C26 126.13(18) . . ?
N22 C26 N25 109.70(18) . . ?
N22 C26 C25 120.94(18) . . ?
N25 C26 C25 129.21(18) . . ?
N23 C27 N25 110.49(18) . . ?
N23 C27 C28 122.39(19) . . ?
N25 C27 C28 127.04(18) . . ?
N24 C28 C29 123.4(2) . . ?
N24 C28 C27 118.02(19) . . ?
C29 C28 C27 118.55(19) . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 118.5(2) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 118.2(2) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
N24 C32 C31 124.5(2) . . ?
N24 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C38 C33 C34 122.2(2) . . ?
C38 C33 N25 118.02(18) . . ?
C34 C33 N25 119.6(2) . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 118.7(2) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 N40 Fe1 154.65(17) . . ?
N40 C40 S40 178.9(2) . . ?
C50 N50 Fe2 144.54(17) . . ?
N50 C50 S50 178.0(2) . . ?
C60 N60 Fe2 151.28(17) . . ?
N60 C60 S60 179.0(2) . . ?
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 N40 2.1124(18) . y
Fe1 N40 2.1124(18) 2 ?
Fe1 N1 2.1789(17) . y
Fe1 N1 2.1789(17) 2 ?
Fe1 N2 2.2121(17) . y
Fe1 N2 2.2121(16) 2 ?
Fe2 N60 2.0865(19) . y
Fe2 N50 2.1055(19) . y
Fe2 N4 2.1743(17) . y
Fe2 N22 2.1751(17) . y
Fe2 N21 2.1832(17) . y
Fe2 N3 2.3392(16) . y
N1 C1 1.336(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.318(3) . ?
N2 N3 1.385(2) . ?
N3 C7 1.316(3) . ?
N4 C12 1.336(3) . ?
N4 C8 1.358(3) . ?
N5 C6 1.366(3) . ?
N5 C7 1.376(3) . ?
N5 C13 1.447(2) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(3) . ?
C7 C8 1.464(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.375(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N21 C21 1.332(3) . ?
N21 C25 1.359(3) . ?
N22 C26 1.319(3) . ?
N22 N23 1.378(2) . ?
N23 C27 1.316(3) . ?
N24 C28 1.338(3) . ?
N24 C32 1.342(3) . ?
N25 C26 1.367(3) . ?
N25 C27 1.378(3) . ?
N25 C33 1.452(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.463(3) . ?
C27 C28 1.472(3) . ?
C28 C29 1.378(3) . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.370(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N40 C40 1.168(3) . ?
C40 S40 1.634(2) . ?
N50 C50 1.172(3) . ?
C50 S50 1.621(2) . ?
N60 C60 1.170(3) . ?
C60 S60 1.620(2) . ?
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
N40 Fe1 N1 C1 68.20(17) .
N40 Fe1 N1 C1 -111.80(17) 2
N2 Fe1 N1 C1 165.22(18) .
N2 Fe1 N1 C1 -14.78(18) 2
N40 Fe1 N1 C5 -104.02(15) .
N40 Fe1 N1 C5 75.98(15) 2
N2 Fe1 N1 C5 -7.00(14) .
N2 Fe1 N1 C5 173.00(14) 2
N40 Fe1 N2 C6 106.76(14) .
N40 Fe1 N2 C6 -73.24(14) 2
N1 Fe1 N2 C6 18.23(13) .
N1 Fe1 N2 C6 -161.77(13) 2
N40 Fe1 N2 N3 -113.69(17) .
N40 Fe1 N2 N3 66.31(17) 2
N1 Fe1 N2 N3 157.78(18) .
N1 Fe1 N2 N3 -22.22(18) 2
C6 N2 N3 C7 0.5(2) .
Fe1 N2 N3 C7 -139.20(16) .
C6 N2 N3 Fe2 -126.63(16) .
Fe1 N2 N3 Fe2 93.68(19) .
N60 Fe2 N3 C7 -71.52(14) .
N50 Fe2 N3 C7 112.24(14) .
N4 Fe2 N3 C7 21.95(13) .
N21 Fe2 N3 C7 -158.98(13) .
N60 Fe2 N3 N2 56.63(16) .
N50 Fe2 N3 N2 -119.61(17) .
N4 Fe2 N3 N2 150.10(17) .
N21 Fe2 N3 N2 -30.84(18) .
N60 Fe2 N4 C12 -114.58(18) .
N50 Fe2 N4 C12 74.11(18) .
N22 Fe2 N4 C12 -10.71(19) .
N3 Fe2 N4 C12 165.96(19) .
N60 Fe2 N4 C8 69.37(15) .
N50 Fe2 N4 C8 -101.94(15) .
N22 Fe2 N4 C8 173.24(14) .
N3 Fe2 N4 C8 -10.09(14) .
C5 N1 C1 C2 -0.5(3) .
Fe1 N1 C1 C2 -172.56(16) .
N1 C1 C2 C3 2.0(3) .
C1 C2 C3 C4 -1.7(3) .
C2 C3 C4 C5 0.1(3) .
C1 N1 C5 C4 -1.2(3) .
Fe1 N1 C5 C4 171.66(16) .
C1 N1 C5 C6 -177.60(18) .
Fe1 N1 C5 C6 -4.7(2) .
C3 C4 C5 N1 1.5(3) .
C3 C4 C5 C6 177.36(19) .
N3 N2 C6 N5 -0.9(2) .
Fe1 N2 C6 N5 149.74(13) .
N3 N2 C6 C5 -179.60(17) .
Fe1 N2 C6 C5 -29.0(2) .
C7 N5 C6 N2 0.9(2) .
C13 N5 C6 N2 -178.83(18) .
C7 N5 C6 C5 179.52(19) .
C13 N5 C6 C5 -0.2(3) .
N1 C5 C6 N2 24.1(3) .
C4 C5 C6 N2 -152.2(2) .
N1 C5 C6 N5 -154.4(2) .
C4 C5 C6 N5 29.4(3) .
N2 N3 C7 N5 0.1(2) .
Fe2 N3 C7 N5 141.20(14) .
N2 N3 C7 C8 -175.25(18) .
Fe2 N3 C7 C8 -34.1(2) .
C6 N5 C7 N3 -0.6(2) .
C13 N5 C7 N3 179.15(18) .
C6 N5 C7 C8 174.44(19) .
C13 N5 C7 C8 -5.8(3) .
C12 N4 C8 C9 -1.1(3) .
Fe2 N4 C8 C9 175.26(16) .
C12 N4 C8 C7 -179.33(19) .
Fe2 N4 C8 C7 -3.0(2) .
N3 C7 C8 N4 28.0(3) .
N5 C7 C8 N4 -146.5(2) .
N3 C7 C8 C9 -150.2(2) .
N5 C7 C8 C9 35.3(3) .
N4 C8 C9 C10 1.3(3) .
C7 C8 C9 C10 179.3(2) .
C8 C9 C10 C11 -0.1(3) .
C9 C10 C11 C12 -1.1(3) .
C8 N4 C12 C11 -0.3(3) .
Fe2 N4 C12 C11 -176.29(17) .
C10 C11 C12 N4 1.4(3) .
C6 N5 C13 C18 -109.2(2) .
C7 N5 C13 C18 71.1(3) .
C6 N5 C13 C14 72.2(3) .
C7 N5 C13 C14 -107.5(2) .
C18 C13 C14 C15 0.5(3) .
N5 C13 C14 C15 179.05(19) .
C13 C14 C15 C16 -0.7(3) .
C14 C15 C16 C17 0.1(4) .
C15 C16 C17 C18 0.8(4) .
C14 C13 C18 C17 0.3(3) .
N5 C13 C18 C17 -178.2(2) .
C16 C17 C18 C13 -1.0(4) .
N60 Fe2 N21 C21 -63.32(18) .
N50 Fe2 N21 C21 107.95(18) .
N22 Fe2 N21 C21 -167.00(19) .
N3 Fe2 N21 C21 16.39(19) .
N60 Fe2 N21 C25 114.24(15) .
N50 Fe2 N21 C25 -74.49(15) .
N22 Fe2 N21 C25 10.56(14) .
N3 Fe2 N21 C25 -166.05(14) .
N60 Fe2 N22 C26 -106.78(15) .
N50 Fe2 N22 C26 69.73(15) .
N4 Fe2 N22 C26 159.36(14) .
N21 Fe2 N22 C26 -19.80(14) .
N60 Fe2 N22 N23 115.47(17) .
N50 Fe2 N22 N23 -68.02(17) .
N4 Fe2 N22 N23 21.62(18) .
N21 Fe2 N22 N23 -157.55(18) .
C26 N22 N23 C27 -0.1(2) .
Fe2 N22 N23 C27 138.21(16) .
C25 N21 C21 C22 1.2(3) .
Fe2 N21 C21 C22 178.66(16) .
N21 C21 C22 C23 -1.5(3) .
C21 C22 C23 C24 1.0(3) .
C22 C23 C24 C25 -0.3(3) .
C21 N21 C25 C24 -0.4(3) .
Fe2 N21 C25 C24 -178.14(16) .
C21 N21 C25 C26 177.68(19) .
Fe2 N21 C25 C26 -0.1(2) .
C23 C24 C25 N21 0.0(3) .
C23 C24 C25 C26 -177.8(2) .
N23 N22 C26 N25 -0.4(2) .
Fe2 N22 C26 N25 -147.46(13) .
N23 N22 C26 C25 175.47(18) .
Fe2 N22 C26 C25 28.5(2) .
C27 N25 C26 N22 0.8(2) .
C33 N25 C26 N22 172.16(18) .
C27 N25 C26 C25 -174.7(2) .
C33 N25 C26 C25 -3.3(3) .
N21 C25 C26 N22 -19.8(3) .
C24 C25 C26 N22 158.2(2) .
N21 C25 C26 N25 155.2(2) .
C24 C25 C26 N25 -26.8(4) .
N22 N23 C27 N25 0.6(2) .
N22 N23 C27 C28 -176.50(18) .
C26 N25 C27 N23 -0.8(2) .
C33 N25 C27 N23 -171.44(19) .
C26 N25 C27 C28 176.1(2) .
C33 N25 C27 C28 5.5(3) .
C32 N24 C28 C29 0.7(3) .
C32 N24 C28 C27 -179.8(2) .
N23 C27 C28 N24 -161.8(2) .
N25 C27 C28 N24 21.7(3) .
N23 C27 C28 C29 17.8(3) .
N25 C27 C28 C29 -158.8(2) .
N24 C28 C29 C30 0.3(4) .
C27 C28 C29 C30 -179.2(2) .
C28 C29 C30 C31 -1.0(4) .
C29 C30 C31 C32 0.6(4) .
C28 N24 C32 C31 -1.0(4) .
C30 C31 C32 N24 0.4(4) .
C26 N25 C33 C38 -75.3(3) .
C27 N25 C33 C38 93.7(3) .
C26 N25 C33 C34 99.2(2) .
C27 N25 C33 C34 -91.8(3) .
C38 C33 C34 C35 -0.2(3) .
N25 C33 C34 C35 -174.5(2) .
C33 C34 C35 C36 -1.0(4) .
C34 C35 C36 C37 1.7(4) .
C35 C36 C37 C38 -1.2(4) .
C34 C33 C38 C37 0.7(4) .
N25 C33 C38 C37 175.1(2) .
C36 C37 C38 C33 0.0(4) .
N1 Fe1 N40 C40 -127.6(4) .
N1 Fe1 N40 C40 52.4(4) 2
N2 Fe1 N40 C40 155.9(4) .
N2 Fe1 N40 C40 -24.1(4) 2
N4 Fe2 N50 C50 -80.3(3) .
N22 Fe2 N50 C50 22.5(3) .
N21 Fe2 N50 C50 98.3(3) .
N3 Fe2 N50 C50 -155.3(3) .
N4 Fe2 N60 C60 -87.7(3) .
N22 Fe2 N60 C60 169.0(3) .
N21 Fe2 N60 C60 93.5(3) .
N3 Fe2 N60 C60 -13.1(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162357
