#------------------------------------------------------------------------------
#$Date: 2026-04-11 00:12:07 +0200 (Sat 11 de Apr de 2026) $
#$Revision: 305507 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135723.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_7135723
loop_
_publ_author_name
'Lee, Hyewon'
'Wijayanti, Lucia Wiwid'
'Park, Hyungbin'
'Hong, Seungwoo'
_publ_section_title
;
 Ligand field and polarity tuning of Fe(II) complexes for selective
 ROS-mediated anticancer activity †
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00812G
_journal_year                    2026
_chemical_formula_moiety         'C24 H30 Fe N6 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H30 F6 Fe N6 O7 S2'
_chemical_formula_weight         772.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-17 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.5779(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4851(7)
_cell_length_b                   11.4662(4)
_cell_length_c                   16.1722(6)
_cell_measurement_reflns_used    39349
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.083
_cell_measurement_theta_min      2.228
_cell_volume                     3209.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39349
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.083
_diffrn_reflns_theta_max         25.083
_diffrn_reflns_theta_min         2.228
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+10.6465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4698
_reflns_number_total             5689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00812g2.cif
_cod_data_source_block           JHR2403-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135723
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26086(3) 0.76482(5) 0.12029(3) 0.02931(16) Uani 1 1 d . U . . .
N1 N 0.31740(18) 0.8879(3) 0.0799(2) 0.0331(7) Uani 1 1 d . U . . .
N2 N 0.30917(17) 0.6561(3) 0.0616(2) 0.0313(7) Uani 1 1 d . U . . .
N3 N 0.35796(17) 0.7597(3) 0.2228(2) 0.0320(7) Uani 1 1 d . U . . .
N4 N 0.16836(18) 0.8026(3) 0.0078(2) 0.0378(7) Uani 1 1 d . U . . .
N5 N 0.21013(18) 0.8768(3) 0.1762(2) 0.0340(7) Uani 1 1 d . U . . .
N6 N 0.20792(17) 0.6435(3) 0.1599(2) 0.0330(7) Uani 1 1 d . U . . .
O1 O 0.0824(3) 0.7931(6) -0.1919(3) 0.117(2) Uani 1 1 d . U . . .
H1 H 0.050(5) 0.792(8) -0.240(6) 0.141 Uiso 1 1 d . U . . .
C1 C 0.3643(2) 0.8353(4) 0.0306(3) 0.0386(9) Uani 1 1 d . U . . .
H1A H 0.419007 0.858715 0.059256 0.046 Uiso 1 1 calc R U . . .
H1B H 0.345898 0.865997 -0.030534 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3592(2) 0.7050(4) 0.0277(3) 0.0373(9) Uani 1 1 d . U . . .
C3 C 0.4028(3) 0.6377(4) -0.0090(3) 0.0486(11) Uani 1 1 d . U . . .
H3 H 0.438841 0.673799 -0.030747 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3935(3) 0.5186(4) -0.0135(3) 0.0537(12) Uani 1 1 d . U . . .
H4 H 0.422382 0.471389 -0.039016 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3412(3) 0.4689(4) 0.0197(3) 0.0471(10) Uani 1 1 d . U . . .
H5 H 0.333248 0.386879 0.017085 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3011(2) 0.5396(4) 0.0565(3) 0.0396(9) Uani 1 1 d . U . . .
H6 H 0.265694 0.504551 0.079636 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3699(2) 0.9458(4) 0.1618(3) 0.0420(9) Uani 1 1 d . U . . .
H7A H 0.340256 1.000048 0.185370 0.050 Uiso 1 1 calc R U . . .
H7B H 0.410358 0.990659 0.148698 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4059(2) 0.8518(4) 0.2276(3) 0.0375(9) Uani 1 1 d . U . . .
C9 C 0.4801(2) 0.8546(4) 0.2888(3) 0.0462(10) Uani 1 1 d . U . . .
H9 H 0.512752 0.919393 0.290872 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5068(2) 0.7630(4) 0.3468(3) 0.0471(11) Uani 1 1 d . U . . .
H10 H 0.557674 0.764048 0.389224 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4588(2) 0.6707(4) 0.3424(3) 0.0447(10) Uani 1 1 d . U . . .
H11 H 0.475859 0.607077 0.382225 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3855(2) 0.6706(4) 0.2798(2) 0.0366(9) Uani 1 1 d . U . . .
H12 H 0.353006 0.605221 0.276599 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2580(2) 0.9689(4) 0.0233(3) 0.0412(9) Uani 1 1 d . U . . .
H13A H 0.280963 1.021615 -0.009204 0.049 Uiso 1 1 calc R U . . .
H13B H 0.236202 1.016753 0.059856 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1961(2) 0.8952(4) -0.0400(3) 0.0441(10) Uani 1 1 d . U . . .
H14A H 0.216606 0.857801 -0.082414 0.053 Uiso 1 1 calc R U . . .
H14B H 0.152107 0.945449 -0.073881 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1066(2) 0.8502(4) 0.0383(3) 0.0433(10) Uani 1 1 d . U . . .
H15A H 0.074849 0.906510 -0.006100 0.052 Uiso 1 1 calc R U . . .
H15B H 0.072459 0.785637 0.042312 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1386(2) 0.9095(4) 0.1259(3) 0.0402(9) Uani 1 1 d . U . . .
C17 C 0.0959(3) 0.9871(4) 0.1559(3) 0.0542(12) Uani 1 1 d . U . . .
H17 H 0.045839 1.010100 0.118121 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1256(3) 1.0306(5) 0.2397(3) 0.0633(14) Uani 1 1 d . U . . .
H18 H 0.096869 1.084144 0.260778 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1977(3) 0.9952(4) 0.2927(3) 0.0548(12) Uani 1 1 d . U . . .
H19 H 0.219588 1.022984 0.351627 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2382(3) 0.9191(4) 0.2597(3) 0.0436(10) Uani 1 1 d . U . . .
H20 H 0.288126 0.895005 0.297209 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1360(2) 0.7010(4) -0.0512(3) 0.0444(10) Uani 1 1 d . U . . .
H21A H 0.123421 0.639476 -0.015472 0.053 Uiso 1 1 calc R U . . .
H21B H 0.177226 0.669830 -0.070833 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0649(3) 0.7208(5) -0.1328(3) 0.0566(12) Uani 1 1 d . U . . .
H22A H 0.045565 0.645021 -0.161373 0.068 Uiso 1 1 calc R U . . .
H22B H 0.023623 0.756801 -0.115479 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1756(2) 0.5751(4) 0.1849(3) 0.0392(9) Uani 1 1 d . U . . .
C24 C 0.1350(3) 0.4863(4) 0.2161(4) 0.0584(13) Uani 1 1 d . U . . .
H24A H 0.172117 0.443289 0.265155 0.088 Uiso 1 1 calc R U . . .
H24B H 0.109227 0.432167 0.167771 0.088 Uiso 1 1 calc R U . . .
H24C H 0.096460 0.523517 0.236199 0.088 Uiso 1 1 calc R U . . .
S1 S 0.62022(7) 0.86028(10) 0.11650(7) 0.0456(3) Uani 1 1 d . U . . .
O2 O 0.67568(19) 0.9543(3) 0.1361(2) 0.0561(8) Uani 1 1 d . U . . .
O3 O 0.54711(19) 0.8934(4) 0.1206(3) 0.0774(12) Uani 1 1 d . U . . .
O4 O 0.6198(3) 0.7871(4) 0.0456(3) 0.0971(15) Uani 1 1 d . U . . .
C25 C 0.6597(4) 0.7695(5) 0.2120(4) 0.0666(14) Uani 1 1 d . U . . .
F1 F 0.7298(2) 0.7329(4) 0.2226(3) 0.1205(16) Uani 1 1 d . U . . .
F2 F 0.6628(3) 0.8237(4) 0.2849(2) 0.1060(13) Uani 1 1 d . U . . .
F3 F 0.6147(3) 0.6760(3) 0.2063(3) 0.1302(17) Uani 1 1 d . U . . .
S2A S 0.93201(13) 0.64750(19) 0.05629(14) 0.0463(7) Uani 0.526(3) 1 d . U P A 1
O5A O 0.9801(9) 0.6884(17) 0.1418(9) 0.116(6) Uani 0.526(3) 1 d . U P A 1
O6A O 0.9622(5) 0.6391(9) -0.0113(6) 0.088(3) Uani 0.526(3) 1 d . U P A 1
O7A O 0.8800(10) 0.5601(12) 0.0603(11) 0.102(5) Uani 0.526(3) 1 d . U P A 1
F4A F 0.9044(8) 0.8647(12) 0.0160(13) 0.157(6) Uani 0.526(3) 1 d . U P A 1
F5A F 0.8145(6) 0.7292(13) -0.0618(6) 0.140(5) Uani 0.526(3) 1 d . U P A 1
F6A F 0.8295(7) 0.7891(10) 0.0741(10) 0.150(4) Uani 0.526(3) 1 d . U P A 1
C26A C 0.8677(9) 0.7682(12) 0.0247(10) 0.086(2) Uani 0.526(3) 1 d . U P A 1
S2B S 0.92367(16) 0.7884(2) 0.09069(17) 0.0509(8) Uani 0.474(3) 1 d . U P A 2
O5B O 0.9956(9) 0.7201(15) 0.1285(11) 0.073(3) Uani 0.474(3) 1 d . U P A 2
O6B O 0.9331(8) 0.8869(13) 0.0438(11) 0.080(3) Uani 0.474(3) 1 d . U P A 2
O7B O 0.8759(10) 0.7982(14) 0.1434(9) 0.126(5) Uani 0.474(3) 1 d . U P A 2
F4B F 0.7983(11) 0.7515(19) -0.0267(10) 0.153(3) Uani 0.474(3) 1 d . U P A 2
F5B F 0.8562(12) 0.5894(14) 0.0379(14) 0.163(7) Uani 0.474(3) 1 d . U P A 2
F6B F 0.9026(8) 0.6703(13) -0.0467(8) 0.153(3) Uani 0.474(3) 1 d . U P A 2
C26B C 0.8665(10) 0.6964(14) 0.0075(11) 0.086(2) Uani 0.474(3) 1 d . U P A 2
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'
F F 0.0171 0.0103 '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
N6 Fe1 N2 94.17(13) . . ?
N6 Fe1 N3 96.72(13) . . ?
N2 Fe1 N3 87.31(13) . . ?
N6 Fe1 N5 86.53(13) . . ?
N2 Fe1 N5 178.27(13) . . ?
N3 Fe1 N5 94.19(13) . . ?
N6 Fe1 N1 178.81(13) . . ?
N2 Fe1 N1 84.90(13) . . ?
N3 Fe1 N1 82.50(13) . . ?
N5 Fe1 N1 94.43(13) . . ?
N6 Fe1 N4 94.82(13) . . ?
N2 Fe1 N4 94.82(13) . . ?
N3 Fe1 N4 168.08(13) . . ?
N5 Fe1 N4 83.53(13) . . ?
N1 Fe1 N4 86.00(13) . . ?
C13 N1 C7 112.2(3) . . ?
C13 N1 C1 111.4(3) . . ?
C7 N1 C1 109.5(3) . . ?
C13 N1 Fe1 106.6(2) . . ?
C7 N1 Fe1 106.0(2) . . ?
C1 N1 Fe1 111.0(2) . . ?
C6 N2 C2 117.7(3) . . ?
C6 N2 Fe1 127.0(3) . . ?
C2 N2 Fe1 115.1(3) . . ?
C12 N3 C8 117.8(3) . . ?
C12 N3 Fe1 127.6(3) . . ?
C8 N3 Fe1 114.0(3) . . ?
C21 N4 C15 108.3(3) . . ?
C21 N4 C14 110.7(3) . . ?
C15 N4 C14 110.4(3) . . ?
C21 N4 Fe1 115.1(3) . . ?
C15 N4 Fe1 106.2(2) . . ?
C14 N4 Fe1 106.0(2) . . ?
C16 N5 C20 117.0(4) . . ?
C16 N5 Fe1 115.4(3) . . ?
C20 N5 Fe1 127.5(3) . . ?
C23 N6 Fe1 177.3(3) . . ?
N1 C1 C2 112.1(3) . . ?
N2 C2 C3 121.6(4) . . ?
N2 C2 C1 116.6(3) . . ?
C3 C2 C1 121.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
C6 C5 C4 118.9(4) . . ?
N2 C6 C5 123.4(4) . . ?
N1 C7 C8 107.3(3) . . ?
N3 C8 C9 121.4(4) . . ?
N3 C8 C7 113.6(3) . . ?
C9 C8 C7 125.0(4) . . ?
C10 C9 C8 119.8(4) . . ?
C11 C10 C9 119.0(4) . . ?
C10 C11 C12 119.4(4) . . ?
N3 C12 C11 122.6(4) . . ?
N1 C13 C14 106.9(3) . . ?
C13 C14 N4 111.2(3) . . ?
C16 C15 N4 112.7(3) . . ?
N5 C16 C17 122.0(4) . . ?
N5 C16 C15 115.1(4) . . ?
C17 C16 C15 122.8(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C19 118.4(5) . . ?
C18 C19 C20 119.3(4) . . ?
N5 C20 C19 123.0(4) . . ?
N4 C21 C22 118.1(4) . . ?
O1 C22 C21 110.4(4) . . ?
N6 C23 C24 178.9(5) . . ?
O4 S1 O3 117.3(3) . . ?
O4 S1 O2 114.9(3) . . ?
O3 S1 O2 113.7(2) . . ?
O4 S1 C25 103.7(3) . . ?
O3 S1 C25 102.7(3) . . ?
O2 S1 C25 101.6(3) . . ?
F1 C25 F2 107.6(5) . . ?
F1 C25 F3 108.3(5) . . ?
F2 C25 F3 105.7(5) . . ?
F1 C25 S1 112.4(4) . . ?
F2 C25 S1 112.0(4) . . ?
F3 C25 S1 110.6(4) . . ?
O6A S2A O7A 117.1(7) . . ?
O6A S2A O5A 119.7(8) . . ?
O7A S2A O5A 113.0(9) . . ?
O6A S2A C26A 103.9(7) . . ?
O7A S2A C26A 99.7(8) . . ?
O5A S2A C26A 98.5(10) . . ?
F6A C26A F4A 109.2(15) . . ?
F6A C26A F5A 109.0(14) . . ?
F4A C26A F5A 110.4(14) . . ?
F6A C26A S2A 115.7(12) . . ?
F4A C26A S2A 111.2(12) . . ?
F5A C26A S2A 101.1(10) . . ?
O6B S2B O7B 118.5(10) . . ?
O6B S2B O5B 112.7(8) . . ?
O7B S2B O5B 116.7(8) . . ?
O6B S2B C26B 103.1(8) . . ?
O7B S2B C26B 100.0(9) . . ?
O5B S2B C26B 102.2(9) . . ?
F6B C26B F4B 117.2(16) . . ?
F6B C26B F5B 101.8(16) . . ?
F4B C26B F5B 110.0(18) . . ?
F6B C26B S2B 110.0(12) . . ?
F4B C26B S2B 105.0(13) . . ?
F5B C26B S2B 113.0(14) . . ?
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 N6 1.936(3) . ?
Fe1 N2 1.962(3) . ?
Fe1 N3 1.970(3) . ?
Fe1 N5 1.985(3) . ?
Fe1 N1 1.997(3) . ?
Fe1 N4 2.057(3) . ?
N1 C13 1.483(5) . ?
N1 C7 1.494(5) . ?
N1 C1 1.496(5) . ?
N2 C6 1.343(5) . ?
N2 C2 1.350(5) . ?
N3 C12 1.351(5) . ?
N3 C8 1.363(5) . ?
N4 C21 1.492(5) . ?
N4 C15 1.496(5) . ?
N4 C14 1.507(5) . ?
N5 C16 1.340(5) . ?
N5 C20 1.356(5) . ?
N6 C23 1.142(5) . ?
O1 C22 1.388(6) . ?
C1 C2 1.496(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.376(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.367(6) . ?
C7 C8 1.496(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.367(6) . ?
C11 C12 1.377(6) . ?
C13 C14 1.499(6) . ?
C15 C16 1.494(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.365(7) . ?
C18 C19 1.369(7) . ?
C19 C20 1.372(6) . ?
C21 C22 1.516(6) . ?
C23 C24 1.456(6) . ?
S1 O4 1.418(4) . ?
S1 O3 1.428(4) . ?
S1 O2 1.444(3) . ?
S1 C25 1.791(5) . ?
C25 F1 1.315(7) . ?
C25 F2 1.316(7) . ?
C25 F3 1.339(7) . ?
S2A O6A 1.394(7) . ?
S2A O7A 1.406(14) . ?
S2A O5A 1.434(15) . ?
S2A C26A 1.779(15) . ?
F4A C26A 1.331(18) . ?
F5A C26A 1.468(17) . ?
F6A C26A 1.261(18) . ?
S2B O6B 1.405(16) . ?
S2B O7B 1.431(11) . ?
S2B O5B 1.478(17) . ?
S2B C26B 1.743(15) . ?
F4B C26B 1.34(2) . ?
F5B C26B 1.36(2) . ?
F6B C26B 1.31(2) . ?
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O5A^a 0.79(8) 1.91(8) 2.698(14) 171(9) 4_475 yes
O1 H1 O5B^b 0.79(8) 2.02(8) 2.784(17) 162(8) 4_475 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C1 C2 -120.9(4) . . . . ?
C7 N1 C1 C2 114.3(4) . . . . ?
Fe1 N1 C1 C2 -2.4(4) . . . . ?
C6 N2 C2 C3 -1.8(6) . . . . ?
Fe1 N2 C2 C3 174.3(3) . . . . ?
C6 N2 C2 C1 177.3(4) . . . . ?
Fe1 N2 C2 C1 -6.5(4) . . . . ?
N1 C1 C2 N2 5.8(5) . . . . ?
N1 C1 C2 C3 -175.1(4) . . . . ?
N2 C2 C3 C4 2.0(7) . . . . ?
C1 C2 C3 C4 -177.1(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C2 N2 C6 C5 0.6(6) . . . . ?
Fe1 N2 C6 C5 -175.1(3) . . . . ?
C4 C5 C6 N2 0.6(7) . . . . ?
C13 N1 C7 C8 158.9(3) . . . . ?
C1 N1 C7 C8 -76.7(4) . . . . ?
Fe1 N1 C7 C8 43.0(4) . . . . ?
C12 N3 C8 C9 -0.2(6) . . . . ?
Fe1 N3 C8 C9 -171.8(3) . . . . ?
C12 N3 C8 C7 -179.9(3) . . . . ?
Fe1 N3 C8 C7 8.4(4) . . . . ?
N1 C7 C8 N3 -34.5(5) . . . . ?
N1 C7 C8 C9 145.7(4) . . . . ?
N3 C8 C9 C10 -0.4(6) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C8 N3 C12 C11 1.0(6) . . . . ?
Fe1 N3 C12 C11 171.4(3) . . . . ?
C10 C11 C12 N3 -1.2(6) . . . . ?
C7 N1 C13 C14 -163.2(3) . . . . ?
C1 N1 C13 C14 73.6(4) . . . . ?
Fe1 N1 C13 C14 -47.6(3) . . . . ?
N1 C13 C14 N4 51.8(4) . . . . ?
C21 N4 C14 C13 -154.6(3) . . . . ?
C15 N4 C14 C13 85.4(4) . . . . ?
Fe1 N4 C14 C13 -29.2(4) . . . . ?
C21 N4 C15 C16 152.6(3) . . . . ?
C14 N4 C15 C16 -86.0(4) . . . . ?
Fe1 N4 C15 C16 28.4(4) . . . . ?
C20 N5 C16 C17 2.7(6) . . . . ?
Fe1 N5 C16 C17 179.9(3) . . . . ?
C20 N5 C16 C15 -173.2(4) . . . . ?
Fe1 N5 C16 C15 4.0(4) . . . . ?
N4 C15 C16 N5 -22.6(5) . . . . ?
N4 C15 C16 C17 161.5(4) . . . . ?
N5 C16 C17 C18 -1.6(7) . . . . ?
C15 C16 C17 C18 174.0(5) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C16 N5 C20 C19 -2.1(6) . . . . ?
Fe1 N5 C20 C19 -178.9(3) . . . . ?
C18 C19 C20 N5 0.2(7) . . . . ?
C15 N4 C21 C22 57.9(5) . . . . ?
C14 N4 C21 C22 -63.3(5) . . . . ?
Fe1 N4 C21 C22 176.6(3) . . . . ?
N4 C21 C22 O1 66.7(6) . . . . ?
O4 S1 C25 F1 60.0(5) . . . . ?
O3 S1 C25 F1 -177.4(4) . . . . ?
O2 S1 C25 F1 -59.5(5) . . . . ?
O4 S1 C25 F2 -178.7(5) . . . . ?
O3 S1 C25 F2 -56.1(5) . . . . ?
O2 S1 C25 F2 61.7(5) . . . . ?
O4 S1 C25 F3 -61.2(5) . . . . ?
O3 S1 C25 F3 61.5(5) . . . . ?
O2 S1 C25 F3 179.3(4) . . . . ?
O6A S2A C26A F6A 176.1(12) . . . . ?
O7A S2A C26A F6A 54.9(14) . . . . ?
O5A S2A C26A F6A -60.3(13) . . . . ?
O6A S2A C26A F4A -58.6(14) . . . . ?
O7A S2A C26A F4A -179.8(14) . . . . ?
O5A S2A C26A F4A 65.0(15) . . . . ?
O6A S2A C26A F5A 58.6(10) . . . . ?
O7A S2A C26A F5A -62.6(12) . . . . ?
O5A S2A C26A F5A -177.8(10) . . . . ?
O6B S2B C26B F6B 61.0(15) . . . . ?
O7B S2B C26B F6B -176.4(13) . . . . ?
O5B S2B C26B F6B -56.1(14) . . . . ?
O6B S2B C26B F4B -66.0(16) . . . . ?
O7B S2B C26B F4B 56.6(16) . . . . ?
O5B S2B C26B F4B 176.9(14) . . . . ?
O6B S2B C26B F5B 174.1(16) . . . . ?
O7B S2B C26B F5B -63.3(17) . . . . ?
O5B S2B C26B F5B 57.0(17) . . . . ?
