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#$Date: 2025-08-20 17:12:52 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/61/4106177.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_4106177
loop_
_publ_author_name
'Qinliang Zhao'
'T. David Harris'
'Theodore A. Betley'
_publ_contact_author_address
;Department of Chemistry and Chemical Biology
Harvard University
Mallinckrodt 306E
12 Oxford Street
Cambridge, MA 02138
;
_publ_contact_author_email       betley@chemistry.harvard.edu
_publ_contact_author_name        'Professor Theodore A. Betley'
_publ_contact_author_phone       617-496-9944
_publ_section_title
;
 [(HL)2Fe6(NCMe)m]n+ (m = 0, 2, 4, 6; n= -1, 0, 1, 2, 3, 4, 6): An
 Electron-Transfer Series Featuring Octahedral Fe6 Clusters Supported by a
 Hexaamide Ligand Platform
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8293
_journal_page_last               8306
_journal_paper_doi               10.1021/ja2015845
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C46 H48 Fe6 N12, C12 H26 N2 Na O2'
_chemical_formula_sum            'C58 H74 Fe6 N14 Na O2'
_chemical_formula_weight         1357.40
_chemical_name_common            '[Na(Et2O)2(NCMe)2][(HL)2Fe6]'
_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                95.754(6)
_cell_angle_beta                 93.572(6)
_cell_angle_gamma                109.697(5)
_cell_formula_units_Z            1
_cell_length_a                   10.207(4)
_cell_length_b                   11.848(4)
_cell_length_c                   12.430(5)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.966
_cell_measurement_theta_min      2.284
_cell_volume                     1400.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19504
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       needle
_exptl_crystal_F_000             703
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0486
_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)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4702
_reflns_number_total             6941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2015845_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1400.6(9)
_cod_database_code               4106177
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 0.00117(5) 0.42426(4) 0.36454(4) 0.01962(13) Uani 1 1 d .
Fe2 Fe -0.00931(5) 0.63331(4) 0.44088(4) 0.01995(13) Uani 1 1 d .
Fe3 Fe -0.18892(5) 0.43616(4) 0.48884(4) 0.01943(13) Uani 1 1 d .
N1 N -0.0008(3) 0.5677(3) 0.2817(2) 0.0217(6) Uani 1 1 d .
N2 N -0.2240(3) 0.5824(3) 0.4246(2) 0.0210(6) Uani 1 1 d .
N3 N -0.2125(3) 0.3343(2) 0.3353(2) 0.0196(6) Uani 1 1 d .
N4 N 0.2079(3) 0.4998(3) 0.3510(2) 0.0225(6) Uani 1 1 d .
H4 H 0.2549 0.4448 0.3462 0.027 Uiso 1 1 calc R
N5 N 0.0360(3) 0.2762(3) 0.4219(2) 0.0223(6) Uani 1 1 d .
H5 H -0.0368 0.2034 0.4002 0.027 Uiso 1 1 calc R
N6 N 0.2011(3) 0.7280(2) 0.4648(2) 0.0210(6) Uani 1 1 d .
H6 H 0.2422 0.7429 0.4005 0.025 Uiso 1 1 calc R
C1 C -0.3601(4) 0.4859(3) 0.1271(3) 0.0269(8) Uani 1 1 d .
H1A H -0.3383 0.4410 0.0643 0.040 Uiso 1 1 calc R
H1B H -0.3465 0.5686 0.1123 0.040 Uiso 1 1 calc R
H1C H -0.4576 0.4458 0.1404 0.040 Uiso 1 1 calc R
C2 C -0.2625(4) 0.4894(3) 0.2280(3) 0.0218(7) Uani 1 1 d .
C3 C -0.1177(3) 0.5686(3) 0.2073(3) 0.0229(7) Uani 1 1 d .
H3B H -0.1015 0.5432 0.1325 0.027 Uiso 1 1 calc R
H3A H -0.1161 0.6529 0.2104 0.027 Uiso 1 1 calc R
C4 C -0.3175(4) 0.5428(3) 0.3230(3) 0.0226(7) Uani 1 1 d .
H4B H -0.3398 0.6130 0.3014 0.027 Uiso 1 1 calc R
H4A H -0.4062 0.4818 0.3375 0.027 Uiso 1 1 calc R
C5 C -0.2743(4) 0.3584(3) 0.2339(3) 0.0233(7) Uani 1 1 d .
H5A H -0.3746 0.3076 0.2230 0.028 Uiso 1 1 calc R
H5B H -0.2289 0.3324 0.1728 0.028 Uiso 1 1 calc R
C11 C 0.1270(4) 0.6178(3) 0.2376(3) 0.0223(7) Uani 1 1 d .
C12 C 0.1514(4) 0.6973(3) 0.1605(3) 0.0259(8) Uani 1 1 d .
H12 H 0.0796 0.7264 0.1373 0.031 Uiso 1 1 calc R
C13 C 0.2775(4) 0.7351(3) 0.1166(3) 0.0274(8) Uani 1 1 d .
H13 H 0.2918 0.7891 0.0633 0.033 Uiso 1 1 calc R
C14 C 0.3824(4) 0.6942(3) 0.1504(3) 0.0252(8) Uani 1 1 d .
H14 H 0.4693 0.7194 0.1203 0.030 Uiso 1 1 calc R
C15 C 0.3608(4) 0.6164(3) 0.2282(3) 0.0229(7) Uani 1 1 d .
H15 H 0.4337 0.5886 0.2514 0.028 Uiso 1 1 calc R
C16 C 0.2363(4) 0.5784(3) 0.2726(3) 0.0201(7) Uani 1 1 d .
C21 C -0.2701(3) 0.6563(3) 0.4984(3) 0.0208(7) Uani 1 1 d .
C22 C -0.4041(4) 0.6608(3) 0.4951(3) 0.0222(7) Uani 1 1 d .
H22 H -0.4746 0.6084 0.4415 0.027 Uiso 1 1 calc R
C23 C -0.4366(4) 0.7400(3) 0.5683(3) 0.0253(8) Uani 1 1 d .
H23 H -0.5292 0.7417 0.5647 0.030 Uiso 1 1 calc R
C24 C -0.3363(4) 0.8167(3) 0.6464(3) 0.0258(8) Uani 1 1 d .
H24 H -0.3588 0.8723 0.6958 0.031 Uiso 1 1 calc R
C25 C -0.2020(4) 0.8122(3) 0.6525(3) 0.0228(7) Uani 1 1 d .
H25 H -0.1329 0.8635 0.7076 0.027 Uiso 1 1 calc R
C26 C 0.1682(3) 0.2663(3) 0.4208(3) 0.0198(7) Uani 1 1 d .
C31 C -0.2624(3) 0.2091(3) 0.3451(3) 0.0210(7) Uani 1 1 d .
C32 C -0.3192(4) 0.1183(3) 0.2586(3) 0.0271(8) Uani 1 1 d .
H32 H -0.3197 0.1380 0.1864 0.033 Uiso 1 1 calc R
C33 C -0.3750(4) -0.0011(3) 0.2768(3) 0.0327(9) Uani 1 1 d .
H33 H -0.4137 -0.0624 0.2167 0.039 Uiso 1 1 calc R
C34 C -0.3755(4) -0.0326(3) 0.3798(3) 0.0299(8) Uani 1 1 d .
H34 H -0.4167 -0.1145 0.3918 0.036 Uiso 1 1 calc R
C35 C 0.3146(4) 0.9423(3) 0.5336(3) 0.0248(8) Uani 1 1 d .
H35 H 0.3123 0.9635 0.4619 0.030 Uiso 1 1 calc R
C36 C 0.2575(3) 0.8231(3) 0.5491(3) 0.0213(7) Uani 1 1 d .
Na1 Na 0.0000 1.0000 0.0000 0.0405(6) Uani 1 2 d S
N1S N -0.0469(4) 0.9263(3) 0.1675(3) 0.0471(10) Uani 1 1 d .
O1S O 0.1787(3) 1.1747(2) 0.0761(2) 0.0346(6) Uani 1 1 d .
C1S C 0.0191(5) 1.2752(4) 0.1135(3) 0.0428(11) Uani 1 1 d .
H1SB H -0.0416 1.2257 0.0495 0.064 Uiso 1 1 calc R
H1SA H 0.0077 1.3543 0.1232 0.064 Uiso 1 1 calc R
H1SC H -0.0065 1.2347 0.1780 0.064 Uiso 1 1 calc R
C2S C 0.1665(4) 1.2914(4) 0.0980(3) 0.0397(10) Uani 1 1 d .
H2SA H 0.1955 1.3380 0.0365 0.048 Uiso 1 1 calc R
H2SB H 0.2279 1.3366 0.1643 0.048 Uiso 1 1 calc R
C3S C 0.3190(4) 1.1831(4) 0.0621(4) 0.0438(11) Uani 1 1 d .
H3SA H 0.3813 1.2277 0.1282 0.053 Uiso 1 1 calc R
H3SB H 0.3511 1.2278 0.0000 0.053 Uiso 1 1 calc R
C4S C 0.3257(5) 1.0596(4) 0.0416(4) 0.0493(12) Uani 1 1 d .
H4SA H 0.2697 1.0180 -0.0270 0.074 Uiso 1 1 calc R
H4SB H 0.2886 1.0141 0.1012 0.074 Uiso 1 1 calc R
H1 H 0.4231 1.0651 0.0369 0.074 Uiso 1 1 calc R
C5S C -0.0582(4) 0.9115(3) 0.2552(3) 0.0351(9) Uani 1 1 d .
C6S C -0.0686(5) 0.8948(4) 0.3683(3) 0.0399(10) Uani 1 1 d .
H6SA H -0.1361 0.8145 0.3737 0.060 Uiso 1 1 calc R
H6SB H -0.0998 0.9568 0.4051 0.060 Uiso 1 1 calc R
H6SC H 0.0232 0.9016 0.4029 0.060 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'
Na Na 0.0362 0.0249 '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
N4 Fe1 N3 165.03(11) . .
N4 Fe1 N1 80.32(11) . .
N3 Fe1 N1 94.52(11) . .
N4 Fe1 N5 89.79(11) . .
N3 Fe1 N5 92.78(11) . .
N1 Fe1 N5 166.57(11) . .
N4 Fe1 Fe3 53.08(8) . 2_566
N3 Fe1 Fe3 141.66(8) . 2_566
N1 Fe1 Fe3 92.22(8) . 2_566
N5 Fe1 Fe3 89.02(8) . 2_566
N4 Fe1 Fe2 100.26(8) . 2_566
N3 Fe1 Fe2 92.58(8) . 2_566
N1 Fe1 Fe2 141.12(8) . 2_566
N5 Fe1 Fe2 49.48(8) . 2_566
Fe3 Fe1 Fe2 60.46(3) 2_566 2_566
N4 Fe1 Fe3 141.74(8) . .
N3 Fe1 Fe3 52.42(8) . .
N1 Fe1 Fe3 96.09(8) . .
N5 Fe1 Fe3 97.29(8) . .
Fe3 Fe1 Fe3 89.35(3) 2_566 .
Fe2 Fe1 Fe3 59.53(2) 2_566 .
N4 Fe1 Fe2 90.72(8) . .
N3 Fe1 Fe2 96.94(8) . .
N1 Fe1 Fe2 51.02(8) . .
N5 Fe1 Fe2 138.95(8) . .
Fe3 Fe1 Fe2 59.60(2) 2_566 .
Fe2 Fe1 Fe2 90.19(3) 2_566 .
Fe3 Fe1 Fe2 59.88(2) . .
N5 Fe2 N6 89.93(11) 2_566 .
N5 Fe2 N2 80.30(11) 2_566 .
N6 Fe2 N2 165.04(11) . .
N5 Fe2 N1 166.23(11) 2_566 .
N6 Fe2 N1 93.19(11) . .
N2 Fe2 N1 93.77(11) . .
N5 Fe2 Fe3 100.11(8) 2_566 2_566
N6 Fe2 Fe3 51.28(8) . 2_566
N2 Fe2 Fe3 141.45(8) . 2_566
N1 Fe2 Fe3 92.28(8) . 2_566
N5 Fe2 Fe1 52.27(8) 2_566 2_566
N6 Fe2 Fe1 89.81(8) . 2_566
N2 Fe2 Fe1 93.05(8) . 2_566
N1 Fe2 Fe1 141.06(8) . 2_566
Fe3 Fe2 Fe1 60.31(2) 2_566 2_566
N5 Fe2 Fe3 90.00(9) 2_566 .
N6 Fe2 Fe3 139.69(8) . .
N2 Fe2 Fe3 52.34(8) . .
N1 Fe2 Fe3 96.23(8) . .
Fe3 Fe2 Fe3 89.16(3) 2_566 .
Fe1 Fe2 Fe3 59.35(2) 2_566 .
N5 Fe2 Fe1 141.30(8) 2_566 .
N6 Fe2 Fe1 98.36(8) . .
N2 Fe2 Fe1 96.33(8) . .
N1 Fe2 Fe1 51.33(8) . .
Fe3 Fe2 Fe1 59.40(2) 2_566 .
Fe1 Fe2 Fe1 89.81(3) 2_566 .
Fe3 Fe2 Fe1 59.76(3) . .
N6 Fe3 N4 90.42(11) 2_566 2_566
N6 Fe3 N2 166.67(11) 2_566 .
N4 Fe3 N2 93.28(11) 2_566 .
N6 Fe3 N3 79.86(11) 2_566 .
N4 Fe3 N3 165.63(11) 2_566 .
N2 Fe3 N3 93.94(11) . .
N6 Fe3 Fe1 99.59(8) 2_566 2_566
N4 Fe3 Fe1 50.20(8) 2_566 2_566
N2 Fe3 Fe1 92.60(8) . 2_566
N3 Fe3 Fe1 141.63(8) . 2_566
N6 Fe3 Fe2 51.17(8) 2_566 2_566
N4 Fe3 Fe2 89.89(8) 2_566 2_566
N2 Fe3 Fe2 141.53(8) . 2_566
N3 Fe3 Fe2 92.15(8) . 2_566
Fe1 Fe3 Fe2 61.00(3) 2_566 2_566
N6 Fe3 Fe1 89.63(8) 2_566 .
N4 Fe3 Fe1 140.21(8) 2_566 .
N2 Fe3 Fe1 95.65(8) . .
N3 Fe3 Fe1 51.09(8) . .
Fe1 Fe3 Fe1 90.65(3) 2_566 .
Fe2 Fe3 Fe1 60.16(3) 2_566 .
N6 Fe3 Fe2 141.22(8) 2_566 .
N4 Fe3 Fe2 97.84(8) 2_566 .
N2 Fe3 Fe2 50.75(8) . .
N3 Fe3 Fe2 96.35(8) . .
Fe1 Fe3 Fe2 60.19(3) 2_566 .
Fe2 Fe3 Fe2 90.84(3) 2_566 .
Fe1 Fe3 Fe2 60.36(3) . .
C11 N1 C3 110.4(3) . .
C11 N1 Fe2 116.5(2) . .
C3 N1 Fe2 113.2(2) . .
C11 N1 Fe1 110.8(2) . .
C3 N1 Fe1 125.2(2) . .
Fe2 N1 Fe1 77.65(10) . .
C21 N2 C4 110.9(3) . .
C21 N2 Fe2 111.4(2) . .
C4 N2 Fe2 127.0(2) . .
C21 N2 Fe3 114.7(2) . .
C4 N2 Fe3 111.7(2) . .
Fe2 N2 Fe3 76.92(9) . .
C31 N3 C5 111.0(3) . .
C31 N3 Fe1 117.1(2) . .
C5 N3 Fe1 113.3(2) . .
C31 N3 Fe3 110.1(2) . .
C5 N3 Fe3 125.2(2) . .
Fe1 N3 Fe3 76.49(9) . .
C16 N4 Fe1 112.9(2) . .
C16 N4 Fe3 120.0(2) . 2_566
Fe1 N4 Fe3 76.72(10) . 2_566
C16 N4 H4 114.0 . .
Fe1 N4 H4 114.0 . .
Fe3 N4 H4 114.0 2_566 .
C26 N5 Fe2 114.0(2) . 2_566
C26 N5 Fe1 119.5(2) . .
Fe2 N5 Fe1 78.24(10) 2_566 .
C26 N5 H5 113.5 . .
Fe2 N5 H5 113.5 2_566 .
Fe1 N5 H5 113.5 . .
C36 N6 Fe2 121.1(2) . .
C36 N6 Fe3 112.7(2) . 2_566
Fe2 N6 Fe3 77.54(10) . 2_566
C36 N6 H6 113.5 . .
Fe2 N6 H6 113.5 . .
Fe3 N6 H6 113.5 2_566 .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 C3 112.9(3) . .
C4 C2 C5 113.2(3) . .
C3 C2 C5 112.8(3) . .
C4 C2 C1 105.7(3) . .
C3 C2 C1 105.8(3) . .
C5 C2 C1 105.5(3) . .
N1 C3 C2 116.5(3) . .
N1 C3 H3B 108.2 . .
C2 C3 H3B 108.2 . .
N1 C3 H3A 108.2 . .
C2 C3 H3A 108.2 . .
H3B C3 H3A 107.3 . .
N2 C4 C2 116.1(3) . .
N2 C4 H4B 108.3 . .
C2 C4 H4B 108.3 . .
N2 C4 H4A 108.3 . .
C2 C4 H4A 108.3 . .
H4B C4 H4A 107.4 . .
N3 C5 C2 116.0(3) . .
N3 C5 H5A 108.3 . .
C2 C5 H5A 108.3 . .
N3 C5 H5B 108.3 . .
C2 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
C12 C11 C16 118.1(3) . .
C12 C11 N1 125.7(3) . .
C16 C11 N1 116.1(3) . .
C13 C12 C11 121.6(3) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 119.8(3) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 121.3(3) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 N4 124.0(3) . .
C15 C16 C11 119.7(3) . .
N4 C16 C11 116.3(3) . .
C22 C21 C26 118.3(3) . 2_566
C22 C21 N2 125.6(3) . .
C26 C21 N2 116.0(3) 2_566 .
C23 C22 C21 121.0(3) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C22 120.6(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 120.4(3) 2_566 .
C26 C25 H25 119.8 2_566 .
C24 C25 H25 119.8 . .
C25 C26 N5 124.5(3) 2_566 .
C25 C26 C21 120.3(3) 2_566 2_566
N5 C26 C21 115.2(3) . 2_566
C32 C31 C36 118.7(3) . 2_566
C32 C31 N3 124.4(3) . .
C36 C31 N3 116.8(3) 2_566 .
C33 C32 C31 120.3(3) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 121.2(4) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C35 118.6(3) . 2_566
C33 C34 H34 120.7 . .
C35 C34 H34 120.7 2_566 .
C36 C35 C34 121.5(3) . 2_566
C36 C35 H35 119.3 . .
C34 C35 H35 119.3 2_566 .
C35 C36 N6 124.0(3) . .
C35 C36 C31 119.5(3) . 2_566
N6 C36 C31 116.4(3) . 2_566
O1S Na1 O1S 180.000(1) . 2_575
O1S Na1 N1S 85.79(11) . 2_575
O1S Na1 N1S 94.21(11) 2_575 2_575
O1S Na1 N1S 94.21(11) . .
O1S Na1 N1S 85.79(11) 2_575 .
N1S Na1 N1S 180.000(1) 2_575 .
C5S N1S Na1 167.9(3) . .
C3S O1S C2S 111.8(3) . .
C3S O1S Na1 118.1(2) . .
C2S O1S Na1 125.4(2) . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SA 109.5 . .
H1SB C1S H1SA 109.5 . .
C2S C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
O1S C2S C1S 108.6(4) . .
O1S C2S H2SA 110.0 . .
C1S C2S H2SA 110.0 . .
O1S C2S H2SB 110.0 . .
C1S C2S H2SB 110.0 . .
H2SA C2S H2SB 108.4 . .
O1S C3S C4S 109.4(4) . .
O1S C3S H3SA 109.8 . .
C4S C3S H3SA 109.8 . .
O1S C3S H3SB 109.8 . .
C4S C3S H3SB 109.8 . .
H3SA C3S H3SB 108.2 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H1 109.5 . .
H4SA C4S H1 109.5 . .
H4SB C4S H1 109.5 . .
N1S C5S C6S 178.3(5) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 2.021(3) .
Fe1 N3 2.069(3) .
Fe1 N1 2.079(3) .
Fe1 N5 2.086(3) .
Fe1 Fe3 2.5598(9) 2_566
Fe1 Fe2 2.5818(11) 2_566
Fe1 Fe3 2.5857(9) .
Fe1 Fe2 2.6012(11) .
Fe2 N5 2.005(3) 2_566
Fe2 N6 2.047(3) .
Fe2 N2 2.058(3) .
Fe2 N1 2.070(3) .
Fe2 Fe3 2.5652(10) 2_566
Fe2 Fe1 2.5818(11) 2_566
Fe2 Fe3 2.5887(10) .
Fe3 N6 2.050(3) 2_566
Fe3 N4 2.103(3) 2_566
Fe3 N2 2.104(3) .
Fe3 N3 2.107(3) .
Fe3 Fe1 2.5598(9) 2_566
Fe3 Fe2 2.5652(10) 2_566
N1 C11 1.409(4) .
N1 C3 1.466(4) .
N2 C21 1.414(4) .
N2 C4 1.468(4) .
N3 C31 1.417(4) .
N3 C5 1.471(4) .
N4 C16 1.390(4) .
N4 Fe3 2.103(3) 2_566
N4 H4 0.9300 .
N5 C26 1.394(4) .
N5 Fe2 2.005(3) 2_566
N5 H5 0.9300 .
N6 C36 1.396(4) .
N6 Fe3 2.050(3) 2_566
N6 H6 0.9300 .
C1 C2 1.541(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.510(5) .
C2 C3 1.514(5) .
C2 C5 1.526(5) .
C3 H3B 0.9900 .
C3 H3A 0.9900 .
C4 H4B 0.9900 .
C4 H4A 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C11 C12 1.386(5) .
C11 C16 1.408(5) .
C12 C13 1.379(5) .
C12 H12 0.9500 .
C13 C14 1.376(5) .
C13 H13 0.9500 .
C14 C15 1.379(5) .
C14 H14 0.9500 .
C15 C16 1.369(5) .
C15 H15 0.9500 .
C21 C22 1.385(5) .
C21 C26 1.405(5) 2_566
C22 C23 1.377(5) .
C22 H22 0.9500 .
C23 C24 1.374(5) .
C23 H23 0.9500 .
C24 C25 1.388(5) .
C24 H24 0.9500 .
C25 C26 1.378(5) 2_566
C25 H25 0.9500 .
C26 C25 1.378(5) 2_566
C26 C21 1.405(5) 2_566
C31 C32 1.386(5) .
C31 C36 1.408(5) 2_566
C32 C33 1.383(5) .
C32 H32 0.9500 .
C33 C34 1.369(5) .
C33 H33 0.9500 .
C34 C35 1.388(5) 2_566
C34 H34 0.9500 .
C35 C36 1.374(5) .
C35 C34 1.388(5) 2_566
C35 H35 0.9500 .
C36 C31 1.408(5) 2_566
Na1 O1S 2.314(3) .
Na1 O1S 2.314(3) 2_575
Na1 N1S 2.353(4) 2_575
Na1 N1S 2.353(4) .
N1S C5S 1.128(5) .
O1S C3S 1.425(5) .
O1S C2S 1.430(5) .
C1S C2S 1.478(6) .
C1S H1SB 0.9800 .
C1S H1SA 0.9800 .
C1S H1SC 0.9800 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.485(6) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H1 0.9800 .
C5S C6S 1.445(5) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
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
_geom_torsion_site_symmetry_4
N4 Fe1 Fe2 N5 -110.93(15) . 2_566
N3 Fe1 Fe2 N5 81.96(15) . 2_566
N1 Fe1 Fe2 N5 172.16(16) . 2_566
N5 Fe1 Fe2 N5 -20.4(2) . 2_566
Fe3 Fe1 Fe2 N5 -65.67(13) 2_566 2_566
Fe2 Fe1 Fe2 N5 -10.66(13) 2_566 2_566
Fe3 Fe1 Fe2 N5 43.31(13) . 2_566
N4 Fe1 Fe2 N6 -10.48(11) . .
N3 Fe1 Fe2 N6 -177.60(11) . .
N1 Fe1 Fe2 N6 -87.40(12) . .
N5 Fe1 Fe2 N6 80.03(14) . .
Fe3 Fe1 Fe2 N6 34.78(8) 2_566 .
Fe2 Fe1 Fe2 N6 89.78(8) 2_566 .
Fe3 Fe1 Fe2 N6 143.75(8) . .
N4 Fe1 Fe2 N2 166.69(11) . .
N3 Fe1 Fe2 N2 -0.43(11) . .
N1 Fe1 Fe2 N2 89.77(12) . .
N5 Fe1 Fe2 N2 -102.80(14) . .
Fe3 Fe1 Fe2 N2 -148.05(8) 2_566 .
Fe2 Fe1 Fe2 N2 -93.05(8) 2_566 .
Fe3 Fe1 Fe2 N2 -39.08(8) . .
N4 Fe1 Fe2 N1 76.91(13) . .
N3 Fe1 Fe2 N1 -90.20(12) . .
N5 Fe1 Fe2 N1 167.43(16) . .
Fe3 Fe1 Fe2 N1 122.17(10) 2_566 .
Fe2 Fe1 Fe2 N1 177.18(10) 2_566 .
Fe3 Fe1 Fe2 N1 -128.85(10) . .
N4 Fe1 Fe2 Fe3 -45.26(8) . 2_566
N3 Fe1 Fe2 Fe3 147.63(8) . 2_566
N1 Fe1 Fe2 Fe3 -122.17(10) . 2_566
N5 Fe1 Fe2 Fe3 45.25(12) . 2_566
Fe2 Fe1 Fe2 Fe3 55.00(2) 2_566 2_566
Fe3 Fe1 Fe2 Fe3 108.97(3) . 2_566
N4 Fe1 Fe2 Fe1 -100.27(8) . 2_566
N3 Fe1 Fe2 Fe1 92.62(8) . 2_566
N1 Fe1 Fe2 Fe1 -177.18(10) . 2_566
N5 Fe1 Fe2 Fe1 -9.75(12) . 2_566
Fe3 Fe1 Fe2 Fe1 -55.00(2) 2_566 2_566
Fe2 Fe1 Fe2 Fe1 0.0 2_566 2_566
Fe3 Fe1 Fe2 Fe1 53.97(2) . 2_566
N4 Fe1 Fe2 Fe3 -154.24(8) . .
N3 Fe1 Fe2 Fe3 38.65(8) . .
N1 Fe1 Fe2 Fe3 128.85(10) . .
N5 Fe1 Fe2 Fe3 -63.72(12) . .
Fe3 Fe1 Fe2 Fe3 -108.97(3) 2_566 .
Fe2 Fe1 Fe2 Fe3 -53.97(2) 2_566 .
N4 Fe1 Fe3 N6 -109.66(15) . 2_566
N3 Fe1 Fe3 N6 77.23(12) . 2_566
N1 Fe1 Fe3 N6 168.25(11) . 2_566
N5 Fe1 Fe3 N6 -10.66(11) . 2_566
Fe3 Fe1 Fe3 N6 -99.58(8) 2_566 2_566
Fe2 Fe1 Fe3 N6 -44.02(8) 2_566 2_566
Fe2 Fe1 Fe3 N6 -154.24(8) . 2_566
N4 Fe1 Fe3 N4 -19.4(3) . 2_566
N3 Fe1 Fe3 N4 167.45(16) . 2_566
N1 Fe1 Fe3 N4 -101.52(15) . 2_566
N5 Fe1 Fe3 N4 79.56(15) . 2_566
Fe3 Fe1 Fe3 N4 -9.36(12) 2_566 2_566
Fe2 Fe1 Fe3 N4 46.21(13) 2_566 2_566
Fe2 Fe1 Fe3 N4 -64.02(12) . 2_566
N4 Fe1 Fe3 N2 82.60(15) . .
N3 Fe1 Fe3 N2 -90.51(12) . .
N1 Fe1 Fe3 N2 0.51(11) . .
N5 Fe1 Fe3 N2 -178.40(11) . .
Fe3 Fe1 Fe3 N2 92.67(8) 2_566 .
Fe2 Fe1 Fe3 N2 148.24(8) 2_566 .
Fe2 Fe1 Fe3 N2 38.02(8) . .
N4 Fe1 Fe3 N3 173.11(16) . .
N1 Fe1 Fe3 N3 91.02(13) . .
N5 Fe1 Fe3 N3 -87.89(13) . .
Fe3 Fe1 Fe3 N3 -176.82(10) 2_566 .
Fe2 Fe1 Fe3 N3 -121.25(10) 2_566 .
Fe2 Fe1 Fe3 N3 128.53(10) . .
N4 Fe1 Fe3 Fe1 -10.08(13) . 2_566
N3 Fe1 Fe3 Fe1 176.82(10) . 2_566
N1 Fe1 Fe3 Fe1 -92.16(8) . 2_566
N5 Fe1 Fe3 Fe1 88.93(8) . 2_566
Fe3 Fe1 Fe3 Fe1 0.0 2_566 2_566
Fe2 Fe1 Fe3 Fe1 55.57(3) 2_566 2_566
Fe2 Fe1 Fe3 Fe1 -54.66(2) . 2_566
N4 Fe1 Fe3 Fe2 -65.65(14) . 2_566
N3 Fe1 Fe3 Fe2 121.25(10) . 2_566
N1 Fe1 Fe3 Fe2 -147.73(8) . 2_566
N5 Fe1 Fe3 Fe2 33.36(8) . 2_566
Fe3 Fe1 Fe3 Fe2 -55.57(3) 2_566 2_566
Fe2 Fe1 Fe3 Fe2 -110.23(3) . 2_566
N4 Fe1 Fe3 Fe2 44.58(13) . .
N3 Fe1 Fe3 Fe2 -128.53(10) . .
N1 Fe1 Fe3 Fe2 -37.50(8) . .
N5 Fe1 Fe3 Fe2 143.59(8) . .
Fe3 Fe1 Fe3 Fe2 54.66(2) 2_566 .
Fe2 Fe1 Fe3 Fe2 110.23(3) 2_566 .
N5 Fe2 Fe3 N6 -110.67(15) 2_566 2_566
N6 Fe2 Fe3 N6 -20.8(2) . 2_566
N2 Fe2 Fe3 N6 171.61(16) . 2_566
N1 Fe2 Fe3 N6 81.65(15) . 2_566
Fe3 Fe2 Fe3 N6 -10.55(12) 2_566 2_566
Fe1 Fe2 Fe3 N6 -66.00(13) 2_566 2_566
Fe1 Fe2 Fe3 N6 43.94(13) . 2_566
N5 Fe2 Fe3 N4 -10.11(11) 2_566 2_566
N6 Fe2 Fe3 N4 79.78(15) . 2_566
N2 Fe2 Fe3 N4 -87.83(12) . 2_566
N1 Fe2 Fe3 N4 -177.79(11) . 2_566
Fe3 Fe2 Fe3 N4 90.01(8) 2_566 2_566
Fe1 Fe2 Fe3 N4 34.56(8) 2_566 2_566
Fe1 Fe2 Fe3 N4 144.50(8) . 2_566
N5 Fe2 Fe3 N2 77.72(12) 2_566 .
N6 Fe2 Fe3 N2 167.60(16) . .
N1 Fe2 Fe3 N2 -89.97(12) . .
Fe3 Fe2 Fe3 N2 177.83(10) 2_566 .
Fe1 Fe2 Fe3 N2 122.38(10) 2_566 .
Fe1 Fe2 Fe3 N2 -127.68(10) . .
N5 Fe2 Fe3 N3 167.63(11) 2_566 .
N6 Fe2 Fe3 N3 -102.49(14) . .
N2 Fe2 Fe3 N3 89.91(12) . .
N1 Fe2 Fe3 N3 -0.06(11) . .
Fe3 Fe2 Fe3 N3 -92.26(8) 2_566 .
Fe1 Fe2 Fe3 N3 -147.71(8) 2_566 .
Fe1 Fe2 Fe3 N3 -37.77(8) . .
N5 Fe2 Fe3 Fe1 -44.66(8) 2_566 2_566
N6 Fe2 Fe3 Fe1 45.22(12) . 2_566
N2 Fe2 Fe3 Fe1 -122.38(10) . 2_566
N1 Fe2 Fe3 Fe1 147.65(8) . 2_566
Fe3 Fe2 Fe3 Fe1 55.450(19) 2_566 2_566
Fe1 Fe2 Fe3 Fe1 109.94(3) . 2_566
N5 Fe2 Fe3 Fe2 -100.11(8) 2_566 2_566
N6 Fe2 Fe3 Fe2 -10.23(12) . 2_566
N2 Fe2 Fe3 Fe2 -177.83(10) . 2_566
N1 Fe2 Fe3 Fe2 92.20(8) . 2_566
Fe3 Fe2 Fe3 Fe2 0.0 2_566 2_566
Fe1 Fe2 Fe3 Fe2 -55.450(19) 2_566 2_566
Fe1 Fe2 Fe3 Fe2 54.49(3) . 2_566
N5 Fe2 Fe3 Fe1 -154.60(8) 2_566 .
N6 Fe2 Fe3 Fe1 -64.72(12) . .
N2 Fe2 Fe3 Fe1 127.68(10) . .
N1 Fe2 Fe3 Fe1 37.71(8) . .
Fe3 Fe2 Fe3 Fe1 -54.49(3) 2_566 .
Fe1 Fe2 Fe3 Fe1 -109.94(3) 2_566 .
N5 Fe2 N1 C11 93.7(5) 2_566 .
N6 Fe2 N1 C11 -9.1(2) . .
N2 Fe2 N1 C11 157.6(2) . .
Fe3 Fe2 N1 C11 -60.4(2) 2_566 .
Fe1 Fe2 N1 C11 -102.8(2) 2_566 .
Fe3 Fe2 N1 C11 -149.9(2) . .
Fe1 Fe2 N1 C11 -107.3(2) . .
N5 Fe2 N1 C3 -35.7(6) 2_566 .
N6 Fe2 N1 C3 -138.6(2) . .
N2 Fe2 N1 C3 28.2(2) . .
Fe3 Fe2 N1 C3 170.1(2) 2_566 .
Fe1 Fe2 N1 C3 127.8(2) 2_566 .
Fe3 Fe2 N1 C3 80.7(2) . .
Fe1 Fe2 N1 C3 123.3(2) . .
N5 Fe2 N1 Fe1 -159.0(4) 2_566 .
N6 Fe2 N1 Fe1 98.15(10) . .
N2 Fe2 N1 Fe1 -95.09(10) . .
Fe3 Fe2 N1 Fe1 46.81(7) 2_566 .
Fe1 Fe2 N1 Fe1 4.49(16) 2_566 .
Fe3 Fe2 N1 Fe1 -42.60(7) . .
N4 Fe1 N1 C11 15.0(2) . .
N3 Fe1 N1 C11 -150.8(2) . .
N5 Fe1 N1 C11 -28.1(6) . .
Fe3 Fe1 N1 C11 66.9(2) 2_566 .
Fe2 Fe1 N1 C11 109.4(2) 2_566 .
Fe3 Fe1 N1 C11 156.5(2) . .
Fe2 Fe1 N1 C11 113.9(2) . .
N4 Fe1 N1 C3 151.3(3) . .
N3 Fe1 N1 C3 -14.5(3) . .
N5 Fe1 N1 C3 108.2(5) . .
Fe3 Fe1 N1 C3 -156.7(2) 2_566 .
Fe2 Fe1 N1 C3 -114.3(2) 2_566 .
Fe3 Fe1 N1 C3 -67.1(3) . .
Fe2 Fe1 N1 C3 -109.8(3) . .
N4 Fe1 N1 Fe2 -98.88(10) . .
N3 Fe1 N1 Fe2 95.28(10) . .
N5 Fe1 N1 Fe2 -142.0(4) . .
Fe3 Fe1 N1 Fe2 -46.94(7) 2_566 .
Fe2 Fe1 N1 Fe2 -4.50(16) 2_566 .
Fe3 Fe1 N1 Fe2 42.64(7) . .
N5 Fe2 N2 C21 14.1(2) 2_566 .
N6 Fe2 N2 C21 -35.8(5) . .
N1 Fe2 N2 C21 -153.4(2) . .
Fe3 Fe2 N2 C21 108.2(2) 2_566 .
Fe1 Fe2 N2 C21 65.0(2) 2_566 .
Fe3 Fe2 N2 C21 111.7(2) . .
Fe1 Fe2 N2 C21 155.1(2) . .
N5 Fe2 N2 C4 154.9(3) 2_566 .
N6 Fe2 N2 C4 105.0(5) . .
N1 Fe2 N2 C4 -12.6(3) . .
Fe3 Fe2 N2 C4 -111.0(3) 2_566 .
Fe1 Fe2 N2 C4 -154.2(3) 2_566 .
Fe3 Fe2 N2 C4 -107.5(3) . .
Fe1 Fe2 N2 C4 -64.1(3) . .
N5 Fe2 N2 Fe3 -97.57(11) 2_566 .
N6 Fe2 N2 Fe3 -147.4(4) . .
N1 Fe2 N2 Fe3 94.96(10) . .
Fe3 Fe2 N2 Fe3 -3.48(16) 2_566 .
Fe1 Fe2 N2 Fe3 -46.68(6) 2_566 .
Fe1 Fe2 N2 Fe3 43.47(7) . .
N6 Fe3 N2 C21 95.6(5) 2_566 .
N4 Fe3 N2 C21 -10.3(2) 2_566 .
N3 Fe3 N2 C21 157.3(2) . .
Fe1 Fe3 N2 C21 -60.6(2) 2_566 .
Fe2 Fe3 N2 C21 -104.3(2) 2_566 .
Fe1 Fe3 N2 C21 -151.5(2) . .
Fe2 Fe3 N2 C21 -107.8(2) . .
N6 Fe3 N2 C4 -31.7(6) 2_566 .
N4 Fe3 N2 C4 -137.6(2) 2_566 .
N3 Fe3 N2 C4 30.0(2) . .
Fe1 Fe3 N2 C4 172.1(2) 2_566 .
Fe2 Fe3 N2 C4 128.44(19) 2_566 .
Fe1 Fe3 N2 C4 81.2(2) . .
Fe2 Fe3 N2 C4 125.0(2) . .
N6 Fe3 N2 Fe2 -156.7(4) 2_566 .
N4 Fe3 N2 Fe2 97.45(10) 2_566 .
N3 Fe3 N2 Fe2 -94.98(10) . .
Fe1 Fe3 N2 Fe2 47.18(7) 2_566 .
Fe2 Fe3 N2 Fe2 3.48(16) 2_566 .
Fe1 Fe3 N2 Fe2 -43.73(7) . .
N4 Fe1 N3 C31 90.8(5) . .
N1 Fe1 N3 C31 159.9(2) . .
N5 Fe1 N3 C31 -8.8(2) . .
Fe3 Fe1 N3 C31 -100.7(2) 2_566 .
Fe2 Fe1 N3 C31 -58.4(2) 2_566 .
Fe3 Fe1 N3 C31 -105.9(2) . .
Fe2 Fe1 N3 C31 -148.9(2) . .
N4 Fe1 N3 C5 -40.4(5) . .
N1 Fe1 N3 C5 28.7(2) . .
N5 Fe1 N3 C5 -140.1(2) . .
Fe3 Fe1 N3 C5 128.01(19) 2_566 .
Fe2 Fe1 N3 C5 170.4(2) 2_566 .
Fe3 Fe1 N3 C5 122.9(2) . .
Fe2 Fe1 N3 C5 79.9(2) . .
N4 Fe1 N3 Fe3 -163.3(4) . .
N1 Fe1 N3 Fe3 -94.21(10) . .
N5 Fe1 N3 Fe3 97.07(10) . .
Fe3 Fe1 N3 Fe3 5.14(16) 2_566 .
Fe2 Fe1 N3 Fe3 47.53(7) 2_566 .
Fe2 Fe1 N3 Fe3 -42.98(7) . .
N6 Fe3 N3 C31 16.5(2) 2_566 .
N4 Fe3 N3 C31 -31.6(5) 2_566 .
N2 Fe3 N3 C31 -151.6(2) . .
Fe1 Fe3 N3 C31 109.2(2) 2_566 .
Fe2 Fe3 N3 C31 66.4(2) 2_566 .
Fe1 Fe3 N3 C31 114.3(2) . .
Fe2 Fe3 N3 C31 157.5(2) . .
N6 Fe3 N3 C5 153.1(3) 2_566 .
N4 Fe3 N3 C5 104.9(5) 2_566 .
N2 Fe3 N3 C5 -15.1(3) . .
Fe1 Fe3 N3 C5 -114.3(2) 2_566 .
Fe2 Fe3 N3 C5 -157.0(2) 2_566 .
Fe1 Fe3 N3 C5 -109.1(3) . .
Fe2 Fe3 N3 C5 -66.0(3) . .
N6 Fe3 N3 Fe1 -97.81(10) 2_566 .
N4 Fe3 N3 Fe1 -145.9(4) 2_566 .
N2 Fe3 N3 Fe1 94.08(10) . .
Fe1 Fe3 N3 Fe1 -5.13(16) 2_566 .
Fe2 Fe3 N3 Fe1 -47.91(7) 2_566 .
Fe2 Fe3 N3 Fe1 43.17(7) . .
N3 Fe1 N4 C16 53.8(5) . .
N1 Fe1 N4 C16 -17.0(2) . .
N5 Fe1 N4 C16 153.8(2) . .
Fe3 Fe1 N4 C16 -117.2(2) 2_566 .
Fe2 Fe1 N4 C16 -157.5(2) 2_566 .
Fe3 Fe1 N4 C16 -104.6(2) . .
Fe2 Fe1 N4 C16 -67.2(2) . .
N3 Fe1 N4 Fe3 171.0(4) . 2_566
N1 Fe1 N4 Fe3 100.21(11) . 2_566
N5 Fe1 N4 Fe3 -88.93(10) . 2_566
Fe2 Fe1 N4 Fe3 -40.29(8) 2_566 2_566
Fe3 Fe1 N4 Fe3 12.64(16) . 2_566
Fe2 Fe1 N4 Fe3 50.03(6) . 2_566
N4 Fe1 N5 C26 -7.4(2) . .
N3 Fe1 N5 C26 157.9(2) . .
N1 Fe1 N5 C26 35.0(6) . .
Fe3 Fe1 N5 C26 -60.4(2) 2_566 .
Fe2 Fe1 N5 C26 -111.1(3) 2_566 .
Fe3 Fe1 N5 C26 -149.7(2) . .
Fe2 Fe1 N5 C26 -98.2(2) . .
N4 Fe1 N5 Fe2 103.73(10) . 2_566
N3 Fe1 N5 Fe2 -91.02(10) . 2_566
N1 Fe1 N5 Fe2 146.1(4) . 2_566
Fe3 Fe1 N5 Fe2 50.65(7) 2_566 2_566
Fe3 Fe1 N5 Fe2 -38.56(8) . 2_566
Fe2 Fe1 N5 Fe2 12.87(16) . 2_566
N5 Fe2 N6 C36 -6.2(3) 2_566 .
N2 Fe2 N6 C36 42.8(5) . .
N1 Fe2 N6 C36 160.4(2) . .
Fe3 Fe2 N6 C36 -109.2(3) 2_566 .
Fe1 Fe2 N6 C36 -58.4(2) 2_566 .
Fe3 Fe2 N6 C36 -96.1(3) . .
Fe1 Fe2 N6 C36 -148.2(2) . .
N5 Fe2 N6 Fe3 103.06(10) 2_566 2_566
N2 Fe2 N6 Fe3 152.0(4) . 2_566
N1 Fe2 N6 Fe3 -90.36(10) . 2_566
Fe1 Fe2 N6 Fe3 50.79(6) 2_566 2_566
Fe3 Fe2 N6 Fe3 13.16(15) . 2_566
Fe1 Fe2 N6 Fe3 -38.99(7) . 2_566
C11 N1 C3 C2 164.4(3) . .
Fe2 N1 C3 C2 -63.1(3) . .
Fe1 N1 C3 C2 27.9(4) . .
C4 C2 C3 N1 76.3(4) . .
C5 C2 C3 N1 -53.6(4) . .
C1 C2 C3 N1 -168.5(3) . .
C21 N2 C4 C2 165.7(3) . .
Fe2 N2 C4 C2 24.7(4) . .
Fe3 N2 C4 C2 -65.0(3) . .
C3 C2 C4 N2 -50.7(4) . .
C5 C2 C4 N2 79.0(4) . .
C1 C2 C4 N2 -166.0(3) . .
C31 N3 C5 C2 163.4(3) . .
Fe1 N3 C5 C2 -62.4(3) . .
Fe3 N3 C5 C2 27.2(4) . .
C4 C2 C5 N3 -53.2(4) . .
C3 C2 C5 N3 76.6(4) . .
C1 C2 C5 N3 -168.3(3) . .
C3 N1 C11 C12 23.3(5) . .
Fe2 N1 C11 C12 -107.5(3) . .
Fe1 N1 C11 C12 166.3(3) . .
C3 N1 C11 C16 -153.8(3) . .
Fe2 N1 C11 C16 75.4(3) . .
Fe1 N1 C11 C16 -10.8(4) . .
C16 C11 C12 C13 1.6(5) . .
N1 C11 C12 C13 -175.5(3) . .
C11 C12 C13 C14 -0.6(6) . .
C12 C13 C14 C15 -0.4(5) . .
C13 C14 C15 C16 0.2(5) . .
C14 C15 C16 N4 179.8(3) . .
C14 C15 C16 C11 0.9(5) . .
Fe1 N4 C16 C15 -162.5(3) . .
Fe3 N4 C16 C15 110.0(3) 2_566 .
Fe1 N4 C16 C11 16.4(4) . .
Fe3 N4 C16 C11 -71.1(4) 2_566 .
C12 C11 C16 C15 -1.8(5) . .
N1 C11 C16 C15 175.6(3) . .
C12 C11 C16 N4 179.3(3) . .
N1 C11 C16 N4 -3.3(4) . .
C4 N2 C21 C22 20.0(5) . .
Fe2 N2 C21 C22 167.3(3) . .
Fe3 N2 C21 C22 -107.7(3) . .
C4 N2 C21 C26 -157.9(3) . 2_566
Fe2 N2 C21 C26 -10.6(4) . 2_566
Fe3 N2 C21 C26 74.4(3) . 2_566
C26 C21 C22 C23 0.7(5) 2_566 .
N2 C21 C22 C23 -177.1(3) . .
C21 C22 C23 C24 0.1(5) . .
C22 C23 C24 C25 -1.3(5) . .
C23 C24 C25 C26 1.6(5) . 2_566
Fe2 N5 C26 C25 165.4(3) 2_566 2_566
Fe1 N5 C26 C25 -104.8(3) . 2_566
Fe2 N5 C26 C21 -14.6(4) 2_566 2_566
Fe1 N5 C26 C21 75.2(3) . 2_566
C5 N3 C31 C32 21.4(4) . .
Fe1 N3 C31 C32 -110.9(3) . .
Fe3 N3 C31 C32 164.4(3) . .
C5 N3 C31 C36 -156.3(3) . 2_566
Fe1 N3 C31 C36 71.5(3) . 2_566
Fe3 N3 C31 C36 -13.3(3) . 2_566
C36 C31 C32 C33 2.6(5) 2_566 .
N3 C31 C32 C33 -175.0(3) . .
C31 C32 C33 C34 -0.1(6) . .
C32 C33 C34 C35 -2.0(6) . 2_566
C34 C35 C36 N6 -176.8(3) 2_566 .
C34 C35 C36 C31 -0.9(5) 2_566 2_566
Fe2 N6 C36 C35 -111.1(3) . .
Fe3 N6 C36 C35 160.0(3) 2_566 .
Fe2 N6 C36 C31 72.9(3) . 2_566
Fe3 N6 C36 C31 -15.9(4) 2_566 2_566
O1S Na1 N1S C5S 21.8(18) . .
O1S Na1 N1S C5S -158.2(18) 2_575 .
N1S Na1 O1S C3S -74.1(3) 2_575 .
N1S Na1 O1S C3S 105.9(3) . .
N1S Na1 O1S C2S 79.6(3) 2_575 .
N1S Na1 O1S C2S -100.4(3) . .
C3S O1S C2S C1S -178.9(3) . .
Na1 O1S C2S C1S 25.9(4) . .
C2S O1S C3S C4S 179.0(3) . .
Na1 O1S C3S C4S -23.8(4) . .
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1 PubChem 139116323
