#------------------------------------------------------------------------------
#$Date: 2026-05-30 00:42:21 +0200 (Sat 30 de May de 2026) $
#$Revision: 306132 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252055.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_7252055
loop_
_publ_author_name
'Li, Xiaochun'
'Wong, Joanne W. L.'
'Wang, Mengmeng'
'Draoui, Youssef'
'Wolff, Mariusz'
'Robeyns, Koen'
'Rotaru, Aurelian'
'Garcia, Yann'
_publ_section_title
;
 Crystal engineering of p-sulfocinnamic acid into mononuclear cationic
 Fe(ii), Co(ii) and Fe(iii) complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00068A
_journal_year                    2026
_chemical_formula_moiety
'C21 H22 Fe N5 O7 S, C9 H7 O5 S, C H4 O [+ solvent]'
_chemical_formula_sum            'C31 H33 Fe N5 O13 S2'
_chemical_formula_weight         803.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-18 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.6588(19)
_cell_angle_beta                 90.3372(17)
_cell_angle_gamma                97.2798(17)
_cell_formula_units_Z            2
_cell_length_a                   8.10565(14)
_cell_length_b                   8.25059(19)
_cell_length_c                   33.4784(8)
_cell_measurement_reflns_used    6297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1910
_cell_measurement_theta_min      2.4760
_cell_volume                     2220.66(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'301 images, ΔΦ 0.5° '
'152 images, ΔΦ 0.5° (2nd orientation)'
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            18237
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.179
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method
'diffusion of diethylether into a MeOH solution of the compound'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0766P)²+6.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7942
_reflns_number_total             8627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00068a2.cif
_cod_data_source_block           yg_jw_dpp18or_100k
_cod_database_code               7252055
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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 0.82933(6) 0.83400(6) 0.74602(2) 0.02288(15) Uani 1 1 d . . . . .
N2 N 0.6097(4) 0.8918(4) 0.77802(10) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.5510(5) 1.0161(4) 0.79532(11) 0.0271(8) Uani 1 1 d . . . . .
H3 H 0.613943 1.119829 0.799912 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3831(5) 0.9767(5) 0.80622(14) 0.0362(9) Uani 1 1 d . . . . .
H4 H 0.313545 1.045683 0.818973 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3430(5) 0.8197(5) 0.79459(13) 0.0344(9) Uani 1 1 d . . . . .
H5 H 0.237623 0.756326 0.797670 0.041 Uiso 1 1 calc R U . . .
N6 N 0.4798(3) 0.7677(4) 0.77763(9) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.5036(4) 0.6155(4) 0.76094(11) 0.0237(7) Uani 1 1 d . . . . .
N8 N 0.6545(3) 0.6145(3) 0.74482(9) 0.0218(6) Uani 1 1 d . . . . .
C9 C 0.6937(4) 0.4764(4) 0.72950(11) 0.0234(7) Uani 1 1 d . . . . .
C10 C 0.5861(4) 0.3315(4) 0.72812(12) 0.0276(8) Uani 1 1 d . . . . .
H10 H 0.617701 0.234119 0.716765 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4294(5) 0.3371(5) 0.74432(12) 0.0294(8) Uani 1 1 d . . . . .
H11 H 0.350568 0.241474 0.743749 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3858(4) 0.4802(4) 0.76136(11) 0.0265(7) Uani 1 1 d . . . . .
H12 H 0.279342 0.484238 0.772765 0.032 Uiso 1 1 calc R U . . .
N13 N 0.8553(3) 0.4928(3) 0.71315(9) 0.0227(6) Uani 1 1 d . . . . .
N14 N 0.9533(4) 0.6388(3) 0.71695(10) 0.0248(6) Uani 1 1 d . . . . .
C15 C 1.0938(4) 0.6169(5) 0.69856(12) 0.0281(8) Uani 1 1 d . . . . .
H15 H 1.186498 0.698825 0.695977 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0870(5) 0.4574(5) 0.68350(12) 0.0297(8) Uani 1 1 d . . . . .
H16 H 1.171848 0.411408 0.669526 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9329(4) 0.3817(4) 0.69307(12) 0.0275(8) Uani 1 1 d . . . . .
H17 H 0.888833 0.272026 0.686815 0.033 Uiso 1 1 calc R U . . .
O18 O 1.0260(3) 1.0170(3) 0.74546(9) 0.0307(6) Uani 1 1 d G . . . .
H18A H 1.072685 1.049165 0.724833 0.046 Uiso 1 1 d G U . . .
H18B H 1.015827 1.100746 0.758148 0.046 Uiso 1 1 d G U . . .
O19 O 0.9105(4) 0.7586(4) 0.80252(9) 0.0344(6) Uani 1 1 d . . . . .
H19 H 0.941(7) 0.662(7) 0.8037(16) 0.052 Uiso 1 1 d . U . . .
C20 C 0.9153(7) 0.8490(7) 0.83917(16) 0.0527(12) Uani 1 1 d . . . . .
H20A H 0.965822 0.961613 0.834656 0.079 Uiso 1 1 calc R U . . .
H20B H 0.981586 0.798202 0.858911 0.079 Uiso 1 1 calc R U . . .
H20C H 0.801932 0.849498 0.849112 0.079 Uiso 1 1 calc R U . . .
S21 S 0.60196(10) 0.91731(10) 0.66714(3) 0.0222(2) Uani 1 1 d . . . . .
O22 O 0.7452(3) 0.9492(3) 0.69464(8) 0.0251(5) Uani 1 1 d . . . . .
O23 O 0.4477(3) 0.8691(3) 0.68862(8) 0.0265(5) Uani 1 1 d . . . . .
O24 O 0.5957(3) 1.0527(3) 0.64039(8) 0.0304(6) Uani 1 1 d . . . . .
C25 C 0.6426(4) 0.7453(4) 0.63829(10) 0.0211(7) Uani 1 1 d . . . . .
C26 C 0.5645(4) 0.5905(4) 0.64653(11) 0.0267(7) Uani 1 1 d . . . . .
H26 H 0.479192 0.575497 0.665974 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6126(5) 0.4572(4) 0.62595(11) 0.0274(8) Uani 1 1 d . . . . .
H27 H 0.560346 0.350349 0.631644 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7362(5) 0.4779(5) 0.59715(12) 0.0307(8) Uani 1 1 d . . . . .
C29 C 0.8088(6) 0.6365(5) 0.58825(14) 0.0416(10) Uani 1 1 d . . . . .
H29 H 0.890545 0.652500 0.567982 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7625(5) 0.7698(5) 0.60871(12) 0.0351(9) Uani 1 1 d . . . . .
H30 H 0.812126 0.877094 0.602616 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7887(6) 0.3340(5) 0.57710(12) 0.0362(9) Uani 1 1 d . . . . .
H31 H 0.749651 0.229839 0.587653 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8866(7) 0.3380(5) 0.54540(13) 0.0431(11) Uani 1 1 d . . . . .
H32 H 0.927540 0.441242 0.534647 0.052 Uiso 1 1 calc R U . . .
C33 C 0.9348(6) 0.1898(5) 0.52608(13) 0.0413(10) Uani 1 1 d . . . . .
O34 O 1.0111(5) 0.2043(4) 0.49364(10) 0.0557(10) Uani 1 1 d . . . . .
O35 O 0.8991(5) 0.0530(4) 0.54345(10) 0.0524(9) Uani 1 1 d . . . . .
H35 H 0.933485 -0.021370 0.529676 0.079 Uiso 1 1 calc R U . . .
S41 S 1.00927(10) 0.34033(11) 0.82448(3) 0.0257(2) Uani 1 1 d . . . . .
O42 O 1.1312(4) 0.2486(4) 0.84137(10) 0.0313(7) Uani 0.884(3) 1 d D . P A 1
O43 O 1.0634(4) 0.5144(4) 0.82275(11) 0.0370(8) Uani 0.884(3) 1 d D . P A 1
O44 O 0.9454(4) 0.2763(4) 0.78540(9) 0.0342(7) Uani 0.884(3) 1 d D . P A 1
O42B O 1.078(3) 0.199(2) 0.8174(7) 0.0313(7) Uani 0.116(3) 1 d D . P A 2
O43B O 1.144(3) 0.453(2) 0.8541(6) 0.0370(8) Uani 0.116(3) 1 d D . P A 2
O44B O 0.985(3) 0.448(3) 0.7934(6) 0.0342(7) Uani 0.116(3) 1 d D . P A 2
C45 C 0.8305(4) 0.3137(4) 0.85537(11) 0.0258(7) Uani 1 1 d . . . . .
C46 C 0.6885(4) 0.3824(5) 0.84482(11) 0.0265(7) Uani 1 1 d . . . . .
H46 H 0.690357 0.453866 0.822731 0.032 Uiso 1 1 calc R U . . .
C47 C 0.5447(4) 0.3461(5) 0.86667(12) 0.0288(8) Uani 1 1 d . . . . .
H47 H 0.447590 0.392595 0.859437 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5408(5) 0.2415(5) 0.89930(12) 0.0331(9) Uani 1 1 d . . . . .
C49 C 0.6856(5) 0.1758(6) 0.90993(14) 0.0449(11) Uani 1 1 d . . . . .
H49 H 0.684785 0.105805 0.932274 0.054 Uiso 1 1 calc R U . . .
C50 C 0.8308(5) 0.2123(6) 0.88801(13) 0.0375(10) Uani 1 1 d . . . . .
H50 H 0.929088 0.167988 0.895401 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3836(5) 0.1984(6) 0.92080(13) 0.0389(10) Uani 1 1 d . . . . .
H51 H 0.286075 0.234343 0.910016 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3688(5) 0.1127(6) 0.95424(14) 0.0443(11) Uani 1 1 d . . . . .
H52 H 0.466477 0.080468 0.965930 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2083(5) 0.0651(6) 0.97413(13) 0.0414(10) Uani 1 1 d . . . . .
O54 O 0.2044(4) -0.0158(5) 1.00495(10) 0.0559(10) Uani 1 1 d . . . . .
O55 O 0.0783(4) 0.1146(5) 0.95853(10) 0.0547(10) Uani 1 1 d . . . . .
H55 H -0.005606 0.080925 0.972122 0.082 Uiso 1 1 calc R U . . .
O61 O 1.2026(3) 1.0737(4) 0.67869(9) 0.0362(6) Uani 1 1 d . . . . .
H61 H 1.273438 1.009373 0.682522 0.054 Uiso 1 1 calc R U . . .
C62 C 1.1424(7) 1.0557(7) 0.63863(17) 0.0575(13) Uani 1 1 d . . . . .
H62A H 1.222753 1.116067 0.620732 0.086 Uiso 1 1 calc R U . . .
H62B H 1.035557 1.098945 0.636591 0.086 Uiso 1 1 calc R U . . .
H26C H 1.127524 0.939708 0.630995 0.086 Uiso 1 1 calc R U . . .
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'
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
O18 Fe1 O22 85.20(11) . . ?
O18 Fe1 O19 89.69(12) . . ?
O22 Fe1 O19 169.97(11) . . ?
O18 Fe1 N8 170.22(11) . . ?
O22 Fe1 N8 99.07(11) . . ?
O19 Fe1 N8 87.34(12) . . ?
O18 Fe1 N2 115.39(12) . . ?
O22 Fe1 N2 89.22(11) . . ?
O19 Fe1 N2 85.17(12) . . ?
N8 Fe1 N2 73.65(11) . . ?
O18 Fe1 N14 98.23(11) . . ?
O22 Fe1 N14 99.96(11) . . ?
O19 Fe1 N14 89.30(11) . . ?
N8 Fe1 N14 72.43(10) . . ?
N2 Fe1 N14 145.83(11) . . ?
C3 N2 N6 105.1(3) . . ?
C3 N2 Fe1 140.4(3) . . ?
N6 N2 Fe1 114.1(2) . . ?
N2 C3 C4 111.8(3) . . ?
N2 C3 H3 124.1 . . ?
C4 C3 H3 124.1 . . ?
C5 C4 C3 104.8(3) . . ?
C5 C4 H4 127.6 . . ?
C3 C4 H4 127.6 . . ?
C4 C5 N6 108.1(3) . . ?
C4 C5 H5 125.9 . . ?
N6 C5 H5 125.9 . . ?
C5 N6 N2 110.1(3) . . ?
C5 N6 C7 130.8(3) . . ?
N2 N6 C7 119.1(3) . . ?
N8 C7 C12 123.0(3) . . ?
N8 C7 N6 113.1(3) . . ?
C12 C7 N6 123.9(3) . . ?
C9 N8 C7 118.7(3) . . ?
C9 N8 Fe1 121.5(2) . . ?
C7 N8 Fe1 119.8(2) . . ?
N8 C9 C10 123.8(3) . . ?
N8 C9 N13 112.9(3) . . ?
C10 C9 N13 123.3(3) . . ?
C9 C10 C11 116.2(3) . . ?
C9 C10 H10 121.9 . . ?
C11 C10 H10 121.9 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.1(3) . . ?
C7 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C17 N13 N14 111.7(3) . . ?
C17 N13 C9 129.4(3) . . ?
N14 N13 C9 118.9(3) . . ?
C15 N14 N13 104.9(3) . . ?
C15 N14 Fe1 140.7(3) . . ?
N13 N14 Fe1 114.2(2) . . ?
N14 C15 C16 111.0(3) . . ?
N14 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 H16 127.2 . . ?
C15 C16 H16 127.2 . . ?
N13 C17 C16 106.7(3) . . ?
N13 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
Fe1 O18 H18A 122.7 . . ?
Fe1 O18 H18B 117.2 . . ?
H18A O18 H18B 104.5 . . ?
C20 O19 Fe1 126.7(3) . . ?
C20 O19 H19 116(4) . . ?
Fe1 O19 H19 117(4) . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O24 S21 O23 114.35(16) . . ?
O24 S21 O22 110.77(16) . . ?
O23 S21 O22 111.58(15) . . ?
O24 S21 C25 108.03(16) . . ?
O23 S21 C25 106.88(16) . . ?
O22 S21 C25 104.61(15) . . ?
S21 O22 Fe1 135.49(15) . . ?
C26 C25 C30 121.1(3) . . ?
C26 C25 S21 121.0(3) . . ?
C30 C25 S21 117.8(3) . . ?
C25 C26 C27 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 C31 119.6(3) . . ?
C29 C28 C31 121.5(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
C32 C31 C28 125.1(4) . . ?
C32 C31 H31 117.4 . . ?
C28 C31 H31 117.4 . . ?
C31 C32 C33 123.1(4) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
O34 C33 O35 123.0(4) . . ?
O34 C33 C32 118.4(4) . . ?
O35 C33 C32 118.5(4) . . ?
C33 O35 H35 109.5 . . ?
O42B S41 O44B 121.2(12) . . ?
O42 S41 O43 113.7(2) . . ?
O42 S41 O44 113.22(19) . . ?
O43 S41 O44 110.9(2) . . ?
O42B S41 O43B 105.4(11) . . ?
O44B S41 O43B 102.8(11) . . ?
O42B S41 C45 113.8(9) . . ?
O44B S41 C45 109.8(9) . . ?
O42 S41 C45 107.85(18) . . ?
O43 S41 C45 107.07(18) . . ?
O44 S41 C45 103.35(18) . . ?
O43B S41 C45 101.1(8) . . ?
C50 C45 C46 120.9(3) . . ?
C50 C45 S41 118.7(3) . . ?
C46 C45 S41 120.2(3) . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 119.0(3) . . ?
C47 C48 C51 119.5(4) . . ?
C49 C48 C51 121.5(4) . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C45 C50 C49 119.3(4) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C48 124.6(4) . . ?
C52 C51 H51 117.7 . . ?
C48 C51 H51 117.7 . . ?
C51 C52 C53 123.3(4) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
O54 C53 O55 123.2(4) . . ?
O54 C53 C52 119.5(4) . . ?
O55 C53 C52 117.3(4) . . ?
C53 O55 H55 109.5 . . ?
C62 O61 H61 109.5 . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H26C 109.5 . . ?
H62A C62 H26C 109.5 . . ?
H62B C62 H26C 109.5 . . ?
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 O18 2.053(3) . ?
Fe1 O22 2.125(3) . ?
Fe1 O19 2.125(3) . ?
Fe1 N8 2.153(3) . ?
Fe1 N2 2.184(3) . ?
Fe1 N14 2.222(3) . ?
N2 C3 1.314(5) . ?
N2 N6 1.373(4) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(6) . ?
C4 H4 0.9500 . ?
C5 N6 1.364(5) . ?
C5 H5 0.9500 . ?
N6 C7 1.404(5) . ?
C7 N8 1.341(4) . ?
C7 C12 1.374(5) . ?
N8 C9 1.320(5) . ?
C9 C10 1.388(5) . ?
C9 N13 1.414(4) . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N13 C17 1.351(4) . ?
N13 N14 1.361(4) . ?
N14 C15 1.329(5) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
O18 H18A 0.8199 . ?
O18 H18B 0.8201 . ?
O19 C20 1.427(6) . ?
O19 H19 0.87(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S21 O24 1.445(3) . ?
S21 O23 1.459(2) . ?
S21 O22 1.473(3) . ?
S21 C25 1.774(3) . ?
C25 C26 1.384(5) . ?
C25 C30 1.390(5) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(6) . ?
C28 C31 1.468(5) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.327(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.474(5) . ?
C32 H32 0.9500 . ?
C33 O34 1.253(5) . ?
C33 O35 1.276(5) . ?
O35 H35 0.8400 . ?
S41 O42B 1.374(18) . ?
S41 O44B 1.404(19) . ?
S41 O42 1.436(3) . ?
S41 O43 1.450(3) . ?
S41 O44 1.471(3) . ?
S41 O43B 1.66(2) . ?
S41 C45 1.777(3) . ?
C45 C50 1.384(5) . ?
C45 C46 1.392(5) . ?
C46 C47 1.382(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(6) . ?
C48 C51 1.473(5) . ?
C49 C50 1.393(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.329(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.476(5) . ?
C52 H52 0.9500 . ?
C53 O54 1.234(5) . ?
C53 O55 1.287(5) . ?
O55 H55 0.8400 . ?
O61 C62 1.424(6) . ?
O61 H61 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H26C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 N2 C3 C4 -0.4(4) . . . . ?
Fe1 N2 C3 C4 171.3(3) . . . . ?
N2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 N6 0.1(5) . . . . ?
C4 C5 N6 N2 -0.3(5) . . . . ?
C4 C5 N6 C7 179.9(4) . . . . ?
C3 N2 N6 C5 0.4(4) . . . . ?
Fe1 N2 N6 C5 -173.8(3) . . . . ?
C3 N2 N6 C7 -179.7(3) . . . . ?
Fe1 N2 N6 C7 6.1(4) . . . . ?
C5 N6 C7 N8 176.0(4) . . . . ?
N2 N6 C7 N8 -3.7(5) . . . . ?
C5 N6 C7 C12 -4.7(6) . . . . ?
N2 N6 C7 C12 175.6(3) . . . . ?
C12 C7 N8 C9 -1.8(5) . . . . ?
N6 C7 N8 C9 177.5(3) . . . . ?
C12 C7 N8 Fe1 -179.9(3) . . . . ?
N6 C7 N8 Fe1 -0.6(4) . . . . ?
C7 N8 C9 C10 1.7(6) . . . . ?
Fe1 N8 C9 C10 179.7(3) . . . . ?
C7 N8 C9 N13 179.4(3) . . . . ?
Fe1 N8 C9 N13 -2.6(4) . . . . ?
N8 C9 C10 C11 -0.3(6) . . . . ?
N13 C9 C10 C11 -177.8(4) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
N8 C7 C12 C11 0.6(6) . . . . ?
N6 C7 C12 C11 -178.7(3) . . . . ?
C10 C11 C12 C7 0.8(6) . . . . ?
N8 C9 N13 C17 -175.6(4) . . . . ?
C10 C9 N13 C17 2.2(6) . . . . ?
N8 C9 N13 N14 4.0(5) . . . . ?
C10 C9 N13 N14 -178.2(3) . . . . ?
C17 N13 N14 C15 0.4(4) . . . . ?
C9 N13 N14 C15 -179.3(3) . . . . ?
C17 N13 N14 Fe1 176.1(2) . . . . ?
C9 N13 N14 Fe1 -3.6(4) . . . . ?
N13 N14 C15 C16 -0.8(4) . . . . ?
Fe1 N14 C15 C16 -174.5(3) . . . . ?
N14 C15 C16 C17 0.9(5) . . . . ?
N14 N13 C17 C16 0.2(4) . . . . ?
C9 N13 C17 C16 179.8(4) . . . . ?
C15 C16 C17 N13 -0.6(4) . . . . ?
O24 S21 O22 Fe1 171.37(19) . . . . ?
O23 S21 O22 Fe1 42.7(2) . . . . ?
C25 S21 O22 Fe1 -72.5(2) . . . . ?
O24 S21 C25 C26 -140.7(3) . . . . ?
O23 S21 C25 C26 -17.2(3) . . . . ?
O22 S21 C25 C26 101.2(3) . . . . ?
O24 S21 C25 C30 43.0(4) . . . . ?
O23 S21 C25 C30 166.5(3) . . . . ?
O22 S21 C25 C30 -75.1(3) . . . . ?
C30 C25 C26 C27 2.8(6) . . . . ?
S21 C25 C26 C27 -173.4(3) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C26 C27 C28 C29 -1.8(6) . . . . ?
C26 C27 C28 C31 177.6(4) . . . . ?
C27 C28 C29 C30 2.2(7) . . . . ?
C31 C28 C29 C30 -177.2(4) . . . . ?
C28 C29 C30 C25 -0.1(7) . . . . ?
C26 C25 C30 C29 -2.5(6) . . . . ?
S21 C25 C30 C29 173.8(4) . . . . ?
C27 C28 C31 C32 169.7(5) . . . . ?
C29 C28 C31 C32 -11.0(8) . . . . ?
C28 C31 C32 C33 -179.4(5) . . . . ?
C31 C32 C33 O34 171.7(5) . . . . ?
C31 C32 C33 O35 -9.4(8) . . . . ?
O42B S41 C45 C50 41.0(12) . . . . ?
O44B S41 C45 C50 -179.6(10) . . . . ?
O42 S41 C45 C50 -2.0(4) . . . . ?
O43 S41 C45 C50 -124.6(4) . . . . ?
O44 S41 C45 C50 118.2(4) . . . . ?
O43B S41 C45 C50 -71.5(8) . . . . ?
O42B S41 C45 C46 -133.6(11) . . . . ?
O44B S41 C45 C46 5.9(10) . . . . ?
O42 S41 C45 C46 -176.5(3) . . . . ?
O43 S41 C45 C46 60.8(4) . . . . ?
O44 S41 C45 C46 -56.4(4) . . . . ?
O43B S41 C45 C46 113.9(8) . . . . ?
C50 C45 C46 C47 -1.5(6) . . . . ?
S41 C45 C46 C47 173.0(3) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C46 C47 C48 C51 -176.9(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C51 C48 C49 C50 177.0(5) . . . . ?
C46 C45 C50 C49 1.5(7) . . . . ?
S41 C45 C50 C49 -173.0(4) . . . . ?
C48 C49 C50 C45 -0.4(8) . . . . ?
C47 C48 C51 C52 -173.6(5) . . . . ?
C49 C48 C51 C52 8.6(8) . . . . ?
C48 C51 C52 C53 -177.2(5) . . . . ?
C51 C52 C53 O54 179.4(5) . . . . ?
C51 C52 C53 O55 -2.2(8) . . . . ?
