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#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/53/4335326.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_4335326
loop_
_publ_author_name
'Marcel A. H. Moelands'
'Sjoerd Nijsse'
'Emma Folkertsma'
'Bas de Bruin'
'Martin Lutz'
'Anthony L. Spek'
'Robertus J. M. Klein Gebbink'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Bioinspired Nonheme Iron Complexes Derived from an Extended Series of
 N,N,O-Ligated BAIP Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7394
_journal_page_last               7410
_journal_paper_doi               10.1021/ic400096e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C44 H50 Fe N10 O2, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H56 F6 Fe N12 O8 S2'
_chemical_formula_weight         1187.04
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6929(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9769(1)
_cell_length_b                   11.8607(1)
_cell_length_c                   17.6525(2)
_cell_measurement_reflns_used    54196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2638.96(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45526
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0418
_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)+(0.0672P)²+1.2917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4765
_reflns_number_total             6063
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400096e_si_001_7.cif
_cod_data_source_block           s4200a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335326
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 0.5000 0.5000 0.5000 0.02019(11) Uani 1 2 d S
O21 O 0.34482(10) 0.48013(12) 0.46818(9) 0.0277(3) Uani 1 1 d .
N11 N 0.49888(12) 0.32873(13) 0.46091(10) 0.0220(3) Uani 1 1 d .
N21 N 0.43101(12) 0.17749(13) 0.37268(10) 0.0230(3) Uani 1 1 d .
N31 N 0.43899(12) 0.53608(14) 0.36039(10) 0.0222(3) Uani 1 1 d .
N41 N 0.32435(12) 0.51326(13) 0.21260(10) 0.0211(3) Uani 1 1 d .
N51 N 0.20453(14) 0.38498(16) 0.44788(12) 0.0303(4) Uani 1 1 d .
H5N H 0.151(2) 0.346(2) 0.4115(18) 0.042(7) Uiso 1 1 d .
C11 C 0.32823(14) 0.35971(15) 0.31271(12) 0.0213(4) Uani 1 1 d .
H11 H 0.2968 0.3164 0.2552 0.026 Uiso 1 1 calc R
C21 C 0.41978(14) 0.28905(15) 0.38354(12) 0.0210(4) Uani 1 1 d .
C31 C 0.56864(15) 0.23913(16) 0.50246(13) 0.0235(4) Uani 1 1 d .
C41 C 0.66813(16) 0.23490(18) 0.58335(13) 0.0290(4) Uani 1 1 d .
H41 H 0.6973 0.2989 0.6214 0.035 Uiso 1 1 calc R
C51 C 0.72202(17) 0.13345(19) 0.60533(15) 0.0340(5) Uani 1 1 d .
H51 H 0.7899 0.1281 0.6596 0.041 Uiso 1 1 calc R
C61 C 0.67933(18) 0.03815(19) 0.54972(15) 0.0347(5) Uani 1 1 d .
H61 H 0.7191 -0.0299 0.5671 0.042 Uiso 1 1 calc R
C71 C 0.58053(17) 0.04107(18) 0.47009(14) 0.0311(4) Uani 1 1 d .
H71 H 0.5510 -0.0235 0.4327 0.037 Uiso 1 1 calc R
C81 C 0.52675(15) 0.14364(16) 0.44761(13) 0.0239(4) Uani 1 1 d .
C91 C 0.36607(14) 0.47005(16) 0.29674(12) 0.0214(4) Uani 1 1 d .
C101 C 0.44634(14) 0.62894(16) 0.31571(13) 0.0227(4) Uani 1 1 d .
C111 C 0.51066(16) 0.72447(17) 0.34898(14) 0.0274(4) Uani 1 1 d .
H111 H 0.5612 0.7339 0.4116 0.033 Uiso 1 1 calc R
C121 C 0.49787(16) 0.80526(17) 0.28699(14) 0.0294(4) Uani 1 1 d .
H121 H 0.5409 0.8710 0.3077 0.035 Uiso 1 1 calc R
C131 C 0.42307(16) 0.79240(17) 0.19465(14) 0.0288(4) Uani 1 1 d .
H131 H 0.4160 0.8501 0.1544 0.035 Uiso 1 1 calc R
C141 C 0.35968(15) 0.69829(17) 0.16085(13) 0.0268(4) Uani 1 1 d .
H141 H 0.3090 0.6896 0.0982 0.032 Uiso 1 1 calc R
C151 C 0.37315(14) 0.61577(16) 0.22298(13) 0.0221(4) Uani 1 1 d .
C161 C 0.23715(14) 0.37594(17) 0.32901(13) 0.0256(4) Uani 1 1 d .
H16A H 0.1856 0.4299 0.2836 0.031 Uiso 1 1 calc R
H16B H 0.2001 0.3029 0.3178 0.031 Uiso 1 1 calc R
C171 C 0.26744(14) 0.41727(16) 0.42067(13) 0.0236(4) Uani 1 1 d .
C181 C 0.36550(17) 0.10684(17) 0.29380(14) 0.0306(4) Uani 1 1 d .
H18A H 0.2926 0.1356 0.2602 0.046 Uiso 1 1 calc R
H18B H 0.3659 0.0292 0.3131 0.046 Uiso 1 1 calc R
H18C H 0.3940 0.1082 0.2552 0.046 Uiso 1 1 calc R
C191 C 0.24191(15) 0.46535(18) 0.12644(13) 0.0270(4) Uani 1 1 d .
H19A H 0.2497 0.3832 0.1283 0.040 Uiso 1 1 calc R
H19B H 0.2487 0.4961 0.0783 0.040 Uiso 1 1 calc R
H19C H 0.1720 0.4846 0.1149 0.040 Uiso 1 1 calc R
C201 C 0.21737(17) 0.42239(19) 0.53213(14) 0.0320(5) Uani 1 1 d .
H20A H 0.2933 0.4386 0.5763 0.038 Uiso 1 1 calc R
H20B H 0.1959 0.3605 0.5567 0.038 Uiso 1 1 calc R
C211 C 0.1533(2) 0.5257(2) 0.52131(17) 0.0436(6) Uani 1 1 d .
H21A H 0.0779 0.5115 0.4743 0.052 Uiso 1 1 calc R
H21B H 0.1781 0.5893 0.5009 0.052 Uiso 1 1 calc R
C221 C 0.1622(2) 0.5584(2) 0.60875(17) 0.0430(6) Uani 1 1 d .
H22A H 0.1375 0.4959 0.6290 0.064 Uiso 1 1 calc R
H22B H 0.1186 0.6252 0.5985 0.064 Uiso 1 1 calc R
H22C H 0.2364 0.5752 0.6549 0.064 Uiso 1 1 calc R
S1 S -0.00870(5) 0.15500(5) 0.34701(4) 0.03889(16) Uani 1 1 d .
F1 F -0.05499(14) 0.11040(18) 0.18558(10) 0.0727(5) Uani 1 1 d .
F2 F 0.11165(12) 0.10500(14) 0.28675(12) 0.0586(4) Uani 1 1 d .
F3 F 0.00949(13) -0.02953(13) 0.27635(12) 0.0593(4) Uani 1 1 d .
O2 O 0.00425(14) 0.27177(14) 0.33295(14) 0.0523(5) Uani 1 1 d .
O3 O 0.0706(2) 0.11249(19) 0.43211(13) 0.0765(7) Uani 1 1 d .
O4 O -0.11618(17) 0.12368(18) 0.31496(17) 0.0696(6) Uani 1 1 d .
C23 C 0.01502(18) 0.0816(2) 0.26972(16) 0.0393(5) Uani 1 1 d .
N6 N 0.11742(15) 0.26384(17) 0.63764(13) 0.0378(4) Uani 1 1 d .
C24 C 0.03554(17) 0.22492(18) 0.59498(14) 0.0317(5) Uani 1 1 d .
C25 C -0.06914(19) 0.1735(2) 0.54036(17) 0.0444(6) Uani 1 1 d .
H25A H -0.1016 0.1961 0.4774 0.067 Uiso 1 1 calc R
H25B H -0.1139 0.1986 0.5619 0.067 Uiso 1 1 calc R
H25C H -0.0622 0.0912 0.5451 0.067 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'
F F 0.0171 0.0103 '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'
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'
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
O21 Fe1 O21 180.00(8) 3_666 .
O21 Fe1 N11 90.43(6) 3_666 .
O21 Fe1 N11 89.57(6) . .
O21 Fe1 N11 89.57(6) 3_666 3_666
O21 Fe1 N11 90.43(6) . 3_666
N11 Fe1 N11 180.0 . 3_666
O21 Fe1 N31 89.54(6) 3_666 3_666
O21 Fe1 N31 90.46(6) . 3_666
N11 Fe1 N31 96.01(6) . 3_666
N11 Fe1 N31 83.99(6) 3_666 3_666
O21 Fe1 N31 90.46(6) 3_666 .
O21 Fe1 N31 89.54(6) . .
N11 Fe1 N31 83.99(6) . .
N11 Fe1 N31 96.01(6) 3_666 .
N31 Fe1 N31 180.0 3_666 .
C171 O21 Fe1 138.06(13) . .
C21 N11 C31 105.79(15) . .
C21 N11 Fe1 121.18(12) . .
C31 N11 Fe1 133.02(12) . .
C21 N21 C81 106.89(15) . .
C21 N21 C181 128.51(16) . .
C81 N21 C181 124.11(16) . .
C91 N31 C101 105.61(15) . .
C91 N31 Fe1 119.98(13) . .
C101 N31 Fe1 133.54(12) . .
C91 N41 C151 106.79(15) . .
C91 N41 C191 128.39(16) . .
C151 N41 C191 124.80(16) . .
C171 N51 C201 123.56(18) . .
C171 N51 H5N 117.1(18) . .
C201 N51 H5N 119.1(18) . .
C91 C11 C21 111.69(15) . .
C91 C11 C161 112.52(15) . .
C21 C11 C161 114.22(15) . .
C91 C11 H11 105.9 . .
C21 C11 H11 105.9 . .
C161 C11 H11 105.9 . .
N11 C21 N21 112.48(16) . .
N11 C21 C11 124.28(16) . .
N21 C21 C11 123.21(16) . .
N11 C31 C81 109.00(16) . .
N11 C31 C41 130.38(18) . .
C81 C31 C41 120.58(18) . .
C51 C41 C31 117.1(2) . .
C51 C41 H41 121.5 . .
C31 C41 H41 121.5 . .
C41 C51 C61 121.9(2) . .
C41 C51 H51 119.1 . .
C61 C51 H51 119.1 . .
C71 C61 C51 121.5(2) . .
C71 C61 H61 119.2 . .
C51 C61 H61 119.2 . .
C61 C71 C81 116.6(2) . .
C61 C71 H71 121.7 . .
C81 C71 H71 121.7 . .
N21 C81 C71 131.78(19) . .
N21 C81 C31 105.80(16) . .
C71 C81 C31 122.38(18) . .
N31 C91 N41 112.72(16) . .
N31 C91 C11 125.16(16) . .
N41 C91 C11 122.10(16) . .
N31 C101 C111 130.66(17) . .
N31 C101 C151 108.77(16) . .
C111 C101 C151 120.56(18) . .
C121 C111 C101 117.33(18) . .
C121 C111 H111 121.3 . .
C101 C111 H111 121.3 . .
C111 C121 C131 121.69(19) . .
C111 C121 H121 119.2 . .
C131 C121 H121 119.2 . .
C141 C131 C121 121.60(19) . .
C141 C131 H131 119.2 . .
C121 C131 H131 119.2 . .
C131 C141 C151 116.98(18) . .
C131 C141 H141 121.5 . .
C151 C141 H141 121.5 . .
N41 C151 C141 132.08(18) . .
N41 C151 C101 106.09(16) . .
C141 C151 C101 121.82(17) . .
C171 C161 C11 117.05(15) . .
C171 C161 H16A 108.0 . .
C11 C161 H16A 108.0 . .
C171 C161 H16B 108.0 . .
C11 C161 H16B 108.0 . .
H16A C161 H16B 107.3 . .
O21 C171 N51 120.94(18) . .
O21 C171 C161 123.27(17) . .
N51 C171 C161 115.77(17) . .
N21 C181 H18A 109.5 . .
N21 C181 H18B 109.5 . .
H18A C181 H18B 109.5 . .
N21 C181 H18C 109.5 . .
H18A C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
N41 C191 H19A 109.5 . .
N41 C191 H19B 109.5 . .
H19A C191 H19B 109.5 . .
N41 C191 H19C 109.5 . .
H19A C191 H19C 109.5 . .
H19B C191 H19C 109.5 . .
N51 C201 C211 113.19(18) . .
N51 C201 H20A 108.9 . .
C211 C201 H20A 108.9 . .
N51 C201 H20B 108.9 . .
C211 C201 H20B 108.9 . .
H20A C201 H20B 107.8 . .
C201 C211 C221 112.19(19) . .
C201 C211 H21A 109.2 . .
C221 C211 H21A 109.2 . .
C201 C211 H21B 109.2 . .
C221 C211 H21B 109.2 . .
H21A C211 H21B 107.9 . .
C211 C221 H22A 109.5 . .
C211 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C211 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
O3 S1 O4 116.51(16) . .
O3 S1 O2 114.38(13) . .
O4 S1 O2 114.06(13) . .
O3 S1 C23 103.62(13) . .
O4 S1 C23 102.32(11) . .
O2 S1 C23 103.51(12) . .
F1 C23 F3 107.8(2) . .
F1 C23 F2 107.7(2) . .
F3 C23 F2 107.3(2) . .
F1 C23 S1 111.37(18) . .
F3 C23 S1 111.34(17) . .
F2 C23 S1 111.10(16) . .
N6 C24 C25 179.3(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O21 2.0886(13) 3_666
Fe1 O21 2.0886(13) .
Fe1 N11 2.1426(15) .
Fe1 N11 2.1426(15) 3_666
Fe1 N31 2.1584(15) 3_666
Fe1 N31 2.1584(15) .
O21 C171 1.246(2) .
N11 C21 1.320(2) .
N11 C31 1.390(2) .
N21 C21 1.360(2) .
N21 C81 1.385(2) .
N21 C181 1.459(2) .
N31 C91 1.320(2) .
N31 C101 1.393(2) .
N41 C91 1.362(2) .
N41 C151 1.379(2) .
N41 C191 1.460(2) .
N51 C171 1.324(2) .
N51 C201 1.462(3) .
N51 H5N 0.85(3) .
C11 C91 1.512(3) .
C11 C21 1.514(3) .
C11 C161 1.551(2) .
C11 H11 1.0000 .
C31 C81 1.399(3) .
C31 C41 1.401(3) .
C41 C51 1.383(3) .
C41 H41 0.9500 .
C51 C61 1.404(3) .
C51 H51 0.9500 .
C61 C71 1.386(3) .
C61 H61 0.9500 .
C71 C81 1.393(3) .
C71 H71 0.9500 .
C101 C111 1.395(3) .
C101 C151 1.403(3) .
C111 C121 1.388(3) .
C111 H111 0.9500 .
C121 C131 1.401(3) .
C121 H121 0.9500 .
C131 C141 1.375(3) .
C131 H131 0.9500 .
C141 C151 1.401(3) .
C141 H141 0.9500 .
C161 C171 1.507(3) .
C161 H16A 0.9900 .
C161 H16B 0.9900 .
C181 H18A 0.9800 .
C181 H18B 0.9800 .
C181 H18C 0.9800 .
C191 H19A 0.9800 .
C191 H19B 0.9800 .
C191 H19C 0.9800 .
C201 C211 1.503(3) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C211 C221 1.526(3) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
S1 O3 1.412(2) .
S1 O4 1.437(2) .
S1 O2 1.4386(18) .
S1 C23 1.808(2) .
F1 C23 1.319(3) .
F2 C23 1.339(3) .
F3 C23 1.330(3) .
N6 C24 1.134(3) .
C24 C25 1.458(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N51 H5N O2 0.85(3) 2.05(3) 2.888(3) 168(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
N11 Fe1 O21 C171 -21.6(2) .
N11 Fe1 O21 C171 158.4(2) 3_666
N31 Fe1 O21 C171 -117.7(2) 3_666
N31 Fe1 O21 C171 62.3(2) .
O21 Fe1 N11 C21 -130.98(14) 3_666
O21 Fe1 N11 C21 49.01(14) .
N31 Fe1 N11 C21 139.43(14) 3_666
N31 Fe1 N11 C21 -40.57(14) .
O21 Fe1 N11 C31 49.90(17) 3_666
O21 Fe1 N11 C31 -130.10(17) .
N31 Fe1 N11 C31 -39.68(17) 3_666
N31 Fe1 N11 C31 140.32(17) .
O21 Fe1 N31 C91 132.09(14) 3_666
O21 Fe1 N31 C91 -47.91(14) .
N11 Fe1 N31 C91 41.70(14) .
N11 Fe1 N31 C91 -138.30(14) 3_666
O21 Fe1 N31 C101 -60.30(17) 3_666
O21 Fe1 N31 C101 119.70(17) .
N11 Fe1 N31 C101 -150.68(17) .
N11 Fe1 N31 C101 29.32(17) 3_666
C31 N11 C21 N21 2.2(2) .
Fe1 N11 C21 N21 -177.15(11) .
C31 N11 C21 C11 -175.78(16) .
Fe1 N11 C21 C11 4.9(2) .
C81 N21 C21 N11 -2.2(2) .
C181 N21 C21 N11 -174.25(18) .
C81 N21 C21 C11 175.79(16) .
C181 N21 C21 C11 3.7(3) .
C91 C11 C21 N11 45.2(2) .
C161 C11 C21 N11 -83.9(2) .
C91 C11 C21 N21 -132.56(17) .
C161 C11 C21 N21 98.3(2) .
C21 N11 C31 C81 -1.3(2) .
Fe1 N11 C31 C81 177.90(12) .
C21 N11 C31 C41 176.18(19) .
Fe1 N11 C31 C41 -4.6(3) .
N11 C31 C41 C51 -176.80(19) .
C81 C31 C41 C51 0.5(3) .
C31 C41 C51 C61 -0.4(3) .
C41 C51 C61 C71 -0.3(3) .
C51 C61 C71 C81 0.9(3) .
C21 N21 C81 C71 -176.4(2) .
C181 N21 C81 C71 -3.9(3) .
C21 N21 C81 C31 1.23(19) .
C181 N21 C81 C31 173.72(17) .
C61 C71 C81 N21 176.46(19) .
C61 C71 C81 C31 -0.8(3) .
N11 C31 C81 N21 0.0(2) .
C41 C31 C81 N21 -177.75(17) .
N11 C31 C81 C71 177.92(17) .
C41 C31 C81 C71 0.1(3) .
C101 N31 C91 N41 -0.1(2) .
Fe1 N31 C91 N41 170.59(12) .
C101 N31 C91 C11 -178.31(16) .
Fe1 N31 C91 C11 -7.6(2) .
C151 N41 C91 N31 -0.9(2) .
C191 N41 C91 N31 -179.27(17) .
C151 N41 C91 C11 177.38(16) .
C191 N41 C91 C11 -1.0(3) .
C21 C11 C91 N31 -43.5(2) .
C161 C11 C91 N31 86.5(2) .
C21 C11 C91 N41 138.47(17) .
C161 C11 C91 N41 -91.5(2) .
C91 N31 C101 C111 -179.6(2) .
Fe1 N31 C101 C111 11.5(3) .
C91 N31 C101 C151 1.1(2) .
Fe1 N31 C101 C151 -167.82(13) .
N31 C101 C111 C121 -178.40(19) .
C151 C101 C111 C121 0.9(3) .
C101 C111 C121 C131 0.4(3) .
C111 C121 C131 C141 -0.9(3) .
C121 C131 C141 C151 0.1(3) .
C91 N41 C151 C141 -177.7(2) .
C191 N41 C151 C141 0.8(3) .
C91 N41 C151 C101 1.47(19) .
C191 N41 C151 C101 179.93(16) .
C131 C141 C151 N41 -179.74(18) .
C131 C141 C151 C101 1.2(3) .
N31 C101 C151 N41 -1.6(2) .
C111 C101 C151 N41 179.01(17) .
N31 C101 C151 C141 177.68(17) .
C111 C101 C151 C141 -1.7(3) .
C91 C11 C161 C171 -77.3(2) .
C21 C11 C161 C171 51.4(2) .
Fe1 O21 C171 N51 143.18(17) .
Fe1 O21 C171 C161 -38.6(3) .
C201 N51 C171 O21 2.3(3) .
C201 N51 C171 C161 -176.04(18) .
C11 C161 C171 O21 30.5(3) .
C11 C161 C171 N51 -151.25(18) .
C171 N51 C201 C211 92.3(3) .
N51 C201 C211 C221 176.2(2) .
O3 S1 C23 F1 178.64(19) .
O4 S1 C23 F1 57.1(2) .
O2 S1 C23 F1 -61.69(19) .
O3 S1 C23 F3 58.2(2) .
O4 S1 C23 F3 -63.3(2) .
O2 S1 C23 F3 177.91(16) .
O3 S1 C23 F2 -61.3(2) .
O4 S1 C23 F2 177.21(18) .
O2 S1 C23 F2 58.42(19) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139139812
