# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn00291_0m
_database_code_depnum_ccdc_archive 'CCDC 2445996'
loop_
_audit_author_name
_audit_author_address
'Phil Koehler'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-29
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H27 Fe3 N O6 S3'
_chemical_formula_sum            'C43 H27 Fe3 N O6 S3'
_chemical_formula_weight         917.38
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3714(9)
_cell_length_b                   14.2645(11)
_cell_length_c                   16.8991(13)
_cell_angle_alpha                74.022(3)
_cell_angle_beta                 73.373(4)
_cell_angle_gamma                67.552(3)
_cell_volume                     2384.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9029.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35178
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.572
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8325
_reflns_number_total             11674
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.024
_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)+(0.0487P)²+0.6105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31961(3) 0.90095(2) 0.45668(2) 0.02307(9) Uani 1 1 d . . . . .
Fe2 Fe 0.19945(3) 0.91691(3) 0.60620(2) 0.02382(9) Uani 1 1 d . . . . .
Fe3 Fe 0.22799(3) 0.52112(3) 0.53451(2) 0.02317(9) Uani 1 1 d . . . . .
S1 S 0.12202(6) 0.88406(4) 0.51119(4) 0.02497(14) Uani 1 1 d . . . . .
S2 S 0.32912(5) 0.65029(4) 0.68767(4) 0.02041(13) Uani 1 1 d . . . . .
S3 S 0.68379(6) 0.67882(5) 0.71086(4) 0.02496(14) Uani 1 1 d . . . . .
O1 O 0.4123(2) 0.77749(15) 0.32420(13) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.56756(19) 0.92938(16) 0.43456(13) 0.0450(5) Uani 1 1 d . . . . .
O3 O 0.2104(2) 1.10287(15) 0.35186(15) 0.0575(6) Uani 1 1 d . . . . .
O4 O -0.0296(2) 0.92069(17) 0.74191(16) 0.0591(6) Uani 1 1 d . . . . .
O5 O 0.3561(2) 0.92051(14) 0.71543(12) 0.0416(5) Uani 1 1 d . . . . .
O6 O 0.14386(19) 1.13952(14) 0.54461(15) 0.0446(5) Uani 1 1 d . . . . .
N1 N 1.17595(18) 0.58129(15) 0.90122(12) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.3751(3) 0.8241(2) 0.37684(17) 0.0302(6) Uani 1 1 d . . . . .
C2 C 0.4692(3) 0.92166(19) 0.44290(17) 0.0293(6) Uani 1 1 d . . . . .
C3 C 0.2512(3) 1.0245(2) 0.39197(18) 0.0352(7) Uani 1 1 d . . . . .
C4 C 0.0605(3) 0.9176(2) 0.6898(2) 0.0380(7) Uani 1 1 d . . . . .
C5 C 0.2951(3) 0.92011(18) 0.67301(16) 0.0276(6) Uani 1 1 d . . . . .
C6 C 0.1650(2) 1.0526(2) 0.56660(18) 0.0316(6) Uani 1 1 d . . . . .
C7 C 0.1677(2) 0.74747(17) 0.56646(15) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.093113 0.734861 0.611280 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2713(2) 0.74834(17) 0.60515(14) 0.0192(5) Uani 1 1 d . . . . .
C9 C 0.3635(2) 0.79613(17) 0.55666(14) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.4784(2) 0.75276(17) 0.59253(14) 0.0197(5) Uani 1 1 d . . . . .
H10 H 0.551395 0.775874 0.569644 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4747(2) 0.67687(17) 0.66105(14) 0.0183(5) Uani 1 1 d . . . . .
C12 C 0.5706(2) 0.62410(17) 0.71363(14) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.5891(2) 0.53189(18) 0.76832(14) 0.0223(5) Uani 1 1 d . . . . .
H13 H 0.536396 0.489906 0.779016 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6951(2) 0.50537(18) 0.80749(14) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.721068 0.443009 0.846577 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7562(2) 0.57663(18) 0.78437(14) 0.0205(5) Uani 1 1 d . . . . .
C16 C 0.8657(2) 0.57784(18) 0.81282(14) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.9067(2) 0.66334(18) 0.78925(15) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.863351 0.722614 0.753016 0.029 Uiso 1 1 calc R U . . .
C18 C 1.0089(2) 0.66450(19) 0.81707(15) 0.0238(5) Uani 1 1 d . . . . .
H18 H 1.036176 0.723564 0.799031 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0723(2) 0.57923(19) 0.87156(14) 0.0224(5) Uani 1 1 d . . . . .
C20 C 1.0318(2) 0.49368(19) 0.89623(15) 0.0245(5) Uani 1 1 d . . . . .
H20 H 1.073873 0.435173 0.933617 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9309(2) 0.49253(18) 0.86707(14) 0.0224(5) Uani 1 1 d . . . . .
H21 H 0.905227 0.432741 0.884133 0.027 Uiso 1 1 calc R U . . .
C22 C 1.2862(2) 0.49028(18) 0.91044(15) 0.0227(5) Uani 1 1 d . . . . .
C23 C 1.3532(2) 0.4716(2) 0.97323(16) 0.0284(6) Uani 1 1 d . . . . .
H23 H 1.324804 0.518888 1.010350 0.034 Uiso 1 1 calc R U . . .
C24 C 1.4614(3) 0.3843(2) 0.98181(18) 0.0374(7) Uani 1 1 d . . . . .
H24 H 1.507337 0.372765 1.024425 0.045 Uiso 1 1 calc R U . . .
C25 C 1.5033(3) 0.3143(2) 0.9297(2) 0.0418(7) Uani 1 1 d . . . . .
H25 H 1.577400 0.254524 0.936152 0.050 Uiso 1 1 calc R U . . .
C26 C 1.4363(3) 0.3317(2) 0.86753(18) 0.0348(6) Uani 1 1 d . . . . .
H26 H 1.463820 0.283245 0.831563 0.042 Uiso 1 1 calc R U . . .
C27 C 1.3289(2) 0.41991(19) 0.85761(16) 0.0262(5) Uani 1 1 d . . . . .
H27 H 1.284311 0.431999 0.814139 0.031 Uiso 1 1 calc R U . . .
C28 C 1.1718(2) 0.67572(19) 0.91688(15) 0.0271(6) Uani 1 1 d . . . . .
C29 C 1.0567(3) 0.7392(2) 0.95792(17) 0.0352(6) Uani 1 1 d . . . . .
H29 H 0.981584 0.718510 0.976727 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0511(3) 0.8319(2) 0.9714(2) 0.0507(8) Uani 1 1 d . . . . .
H30 H 0.971783 0.875129 0.998910 0.061 Uiso 1 1 calc R U . . .
C31 C 1.1595(4) 0.8624(2) 0.9453(2) 0.0517(9) Uani 1 1 d . . . . .
H31 H 1.155047 0.926506 0.954540 0.062 Uiso 1 1 calc R U . . .
C32 C 1.2745(3) 0.7992(2) 0.90575(19) 0.0417(7) Uani 1 1 d . . . . .
H32 H 1.349925 0.819295 0.888723 0.050 Uiso 1 1 calc R U . . .
C33 C 1.2808(3) 0.7068(2) 0.89069(16) 0.0297(6) Uani 1 1 d . . . . .
H33 H 1.359911 0.664429 0.862306 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2151(2) 0.67270(17) 0.50822(15) 0.0206(5) Uani 1 1 d . . . . .
C35 C 0.3454(2) 0.60950(17) 0.48264(15) 0.0216(5) Uani 1 1 d . . . . .
H35 H 0.418323 0.604770 0.502114 0.026 Uiso 1 1 calc R U . . .
C36 C 0.3484(2) 0.55482(18) 0.42336(15) 0.0257(5) Uani 1 1 d . . . . .
H36 H 0.423267 0.506847 0.396629 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2201(2) 0.58417(19) 0.41088(16) 0.0283(6) Uani 1 1 d . . . . .
H37 H 0.193924 0.559739 0.374008 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1378(2) 0.65626(18) 0.46302(16) 0.0281(6) Uani 1 1 d . . . . .
H38 H 0.046642 0.688375 0.467324 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1625(3) 0.4822(2) 0.66061(18) 0.0342(6) Uani 1 1 d . . . . .
H39 H 0.131035 0.526751 0.700189 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2933(3) 0.41966(18) 0.63696(16) 0.0299(6) Uani 1 1 d . . . . .
H40 H 0.364838 0.415027 0.657901 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2986(3) 0.3656(2) 0.57706(18) 0.0368(7) Uani 1 1 d . . . . .
H41 H 0.374336 0.318125 0.550486 0.044 Uiso 1 1 calc R U . . .
C42 C 0.1713(3) 0.3946(2) 0.5634(2) 0.0464(8) Uani 1 1 d . . . . .
H42 H 0.146327 0.369938 0.526098 0.056 Uiso 1 1 calc R U . . .
C43 C 0.0877(3) 0.4667(2) 0.6152(2) 0.0454(8) Uani 1 1 d . . . . .
H43 H -0.003308 0.499054 0.618721 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Fe2 2.5311(6) . ?
Fe1 S1 2.2498(7) . ?
Fe1 C1 1.794(3) . ?
Fe1 C2 1.776(3) . ?
Fe1 C3 1.813(3) . ?
Fe1 C9 1.965(2) . ?
Fe2 S1 2.2606(7) . ?
Fe2 C4 1.792(3) . ?
Fe2 C5 1.797(3) . ?
Fe2 C6 1.790(3) . ?
Fe2 C8 2.228(2) . ?
Fe2 C9 2.144(2) . ?
Fe3 C34 2.040(2) . ?
Fe3 C35 2.036(2) . ?
Fe3 C36 2.041(3) . ?
Fe3 C37 2.048(2) . ?
Fe3 C38 2.036(2) . ?
Fe3 C39 2.040(3) . ?
Fe3 C40 2.044(2) . ?
Fe3 C41 2.043(3) . ?
Fe3 C42 2.034(3) . ?
Fe3 C43 2.031(3) . ?
S1 C7 1.855(2) . ?
S2 C8 1.755(2) . ?
S2 C11 1.745(2) . ?
S3 C12 1.727(2) . ?
S3 C15 1.737(2) . ?
O1 C1 1.144(3) . ?
O2 C2 1.131(3) . ?
O3 C3 1.136(3) . ?
O4 C4 1.139(4) . ?
O5 C5 1.134(3) . ?
O6 C6 1.142(3) . ?
N1 C19 1.419(3) . ?
N1 C22 1.428(3) . ?
N1 C28 1.424(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.507(3) . ?
C7 C34 1.494(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.444(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.353(3) . ?
C11 C12 1.451(3) . ?
C12 C13 1.364(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.354(3) . ?
C15 C16 1.465(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.399(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 C27 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 C33 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(3) . ?
C34 C38 1.432(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.415(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.418(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.415(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.418(4) . ?
C39 C43 1.404(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.407(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.415(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.415(4) . ?
C43 H43 0.9500 . ?

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
S1 Fe1 Fe2 56.07(2) . . ?
C1 Fe1 Fe2 145.82(9) . . ?
C1 Fe1 S1 99.53(9) . . ?
C1 Fe1 C3 97.40(12) . . ?
C1 Fe1 C9 102.07(10) . . ?
C2 Fe1 Fe2 107.34(9) . . ?
C2 Fe1 S1 163.39(9) . . ?
C2 Fe1 C1 95.70(12) . . ?
C2 Fe1 C3 93.09(12) . . ?
C2 Fe1 C9 87.99(10) . . ?
C3 Fe1 Fe2 105.98(10) . . ?
C3 Fe1 S1 91.50(9) . . ?
C3 Fe1 C9 160.30(12) . . ?
C9 Fe1 Fe2 55.24(7) . . ?
C9 Fe1 S1 82.39(7) . . ?
S1 Fe2 Fe1 55.66(2) . . ?
C4 Fe2 Fe1 151.56(9) . . ?
C4 Fe2 S1 95.91(9) . . ?
C4 Fe2 C5 93.53(13) . . ?
C4 Fe2 C8 96.92(11) . . ?
C4 Fe2 C9 133.41(11) . . ?
C5 Fe2 Fe1 114.62(9) . . ?
C5 Fe2 S1 166.59(8) . . ?
C5 Fe2 C8 100.28(9) . . ?
C5 Fe2 C9 88.22(10) . . ?
C6 Fe2 Fe1 83.97(9) . . ?
C6 Fe2 S1 96.94(8) . . ?
C6 Fe2 C4 100.46(12) . . ?
C6 Fe2 C5 90.68(11) . . ?
C6 Fe2 C8 158.82(11) . . ?
C6 Fe2 C9 126.08(11) . . ?
C8 Fe2 Fe1 75.01(6) . . ?
C8 Fe2 S1 69.16(6) . . ?
C9 Fe2 Fe1 48.85(6) . . ?
C9 Fe2 S1 78.37(6) . . ?
C9 Fe2 C8 37.52(9) . . ?
C34 Fe3 C36 68.82(10) . . ?
C34 Fe3 C37 68.85(9) . . ?
C34 Fe3 C40 123.03(10) . . ?
C34 Fe3 C41 158.56(11) . . ?
C35 Fe3 C34 40.84(9) . . ?
C35 Fe3 C36 40.62(9) . . ?
C35 Fe3 C37 68.29(10) . . ?
C35 Fe3 C39 124.11(10) . . ?
C35 Fe3 C40 108.29(10) . . ?
C35 Fe3 C41 122.58(11) . . ?
C36 Fe3 C37 40.57(10) . . ?
C36 Fe3 C40 123.36(10) . . ?
C36 Fe3 C41 107.26(11) . . ?
C38 Fe3 C34 41.15(9) . . ?
C38 Fe3 C35 68.47(10) . . ?
C38 Fe3 C36 68.35(10) . . ?
C38 Fe3 C37 40.54(10) . . ?
C38 Fe3 C39 123.04(11) . . ?
C38 Fe3 C40 159.36(10) . . ?
C38 Fe3 C41 158.81(11) . . ?
C39 Fe3 C34 107.92(10) . . ?
C39 Fe3 C36 159.97(10) . . ?
C39 Fe3 C37 158.41(11) . . ?
C39 Fe3 C40 40.63(10) . . ?
C39 Fe3 C41 68.15(11) . . ?
C40 Fe3 C37 159.02(10) . . ?
C41 Fe3 C37 122.74(11) . . ?
C41 Fe3 C40 40.29(10) . . ?
C42 Fe3 C34 159.43(12) . . ?
C42 Fe3 C35 158.08(12) . . ?
C42 Fe3 C36 121.91(12) . . ?
C42 Fe3 C37 106.94(11) . . ?
C42 Fe3 C38 122.71(12) . . ?
C42 Fe3 C39 68.17(12) . . ?
C42 Fe3 C40 68.06(12) . . ?
C42 Fe3 C41 40.63(12) . . ?
C43 Fe3 C34 123.25(11) . . ?
C43 Fe3 C35 159.95(11) . . ?
C43 Fe3 C36 158.00(12) . . ?
C43 Fe3 C37 122.30(12) . . ?
C43 Fe3 C38 107.53(12) . . ?
C43 Fe3 C39 40.34(12) . . ?
C43 Fe3 C40 68.11(12) . . ?
C43 Fe3 C41 68.33(13) . . ?
C43 Fe3 C42 40.74(13) . . ?
Fe1 S1 Fe2 68.27(2) . . ?
C7 S1 Fe1 100.58(8) . . ?
C7 S1 Fe2 87.05(7) . . ?
C11 S2 C8 90.69(11) . . ?
C12 S3 C15 92.38(11) . . ?
C19 N1 C22 119.63(19) . . ?
C19 N1 C28 119.44(19) . . ?
C28 N1 C22 120.84(19) . . ?
O1 C1 Fe1 177.7(2) . . ?
O2 C2 Fe1 176.4(2) . . ?
O3 C3 Fe1 178.2(3) . . ?
O4 C4 Fe2 178.1(3) . . ?
O5 C5 Fe2 178.9(2) . . ?
O6 C6 Fe2 177.0(2) . . ?
S1 C7 H7 110.4 . . ?
C8 C7 S1 98.01(15) . . ?
C8 C7 H7 110.4 . . ?
C34 C7 S1 112.88(16) . . ?
C34 C7 H7 110.4 . . ?
C34 C7 C8 114.28(18) . . ?
S2 C8 Fe2 124.97(12) . . ?
C7 C8 Fe2 97.58(13) . . ?
C7 C8 S2 121.68(17) . . ?
C9 C8 Fe2 67.99(13) . . ?
C9 C8 S2 112.69(16) . . ?
C9 C8 C7 120.0(2) . . ?
Fe1 C9 Fe2 75.91(7) . . ?
C8 C9 Fe1 118.11(15) . . ?
C8 C9 Fe2 74.49(13) . . ?
C8 C9 C10 109.32(19) . . ?
C10 C9 Fe1 132.55(18) . . ?
C10 C9 Fe2 120.29(15) . . ?
C9 C10 H10 122.4 . . ?
C11 C10 C9 115.3(2) . . ?
C11 C10 H10 122.4 . . ?
C10 C11 S2 111.94(16) . . ?
C10 C11 C12 127.9(2) . . ?
C12 C11 S2 120.07(18) . . ?
C11 C12 S3 119.75(17) . . ?
C13 C12 S3 110.65(16) . . ?
C13 C12 C11 129.6(2) . . ?
C12 C13 H13 123.6 . . ?
C12 C13 C14 112.8(2) . . ?
C14 C13 H13 123.6 . . ?
C13 C14 H14 122.9 . . ?
C15 C14 C13 114.2(2) . . ?
C15 C14 H14 122.9 . . ?
C14 C15 S3 109.95(16) . . ?
C14 C15 C16 129.9(2) . . ?
C16 C15 S3 120.16(18) . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 C21 117.5(2) . . ?
C21 C16 C15 120.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 N1 120.0(2) . . ?
C20 C19 N1 121.1(2) . . ?
C20 C19 C18 118.9(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(2) . . ?
C20 C21 H21 119.4 . . ?
C23 C22 N1 119.8(2) . . ?
C27 C22 N1 121.4(2) . . ?
C27 C22 C23 118.8(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.6(2) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 N1 120.0(2) . . ?
C33 C28 N1 121.1(2) . . ?
C33 C28 C29 119.0(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C7 C34 Fe3 129.20(17) . . ?
C35 C34 Fe3 69.45(13) . . ?
C35 C34 C7 127.2(2) . . ?
C35 C34 C38 106.8(2) . . ?
C38 C34 Fe3 69.28(13) . . ?
C38 C34 C7 125.9(2) . . ?
Fe3 C35 H35 126.4 . . ?
C34 C35 Fe3 69.71(14) . . ?
C34 C35 H35 125.6 . . ?
C36 C35 Fe3 69.88(14) . . ?
C36 C35 C34 108.7(2) . . ?
C36 C35 H35 125.6 . . ?
Fe3 C36 H36 126.1 . . ?
C35 C36 Fe3 69.50(14) . . ?
C35 C36 H36 126.0 . . ?
C35 C36 C37 108.0(2) . . ?
C37 C36 Fe3 69.96(15) . . ?
C37 C36 H36 126.0 . . ?
Fe3 C37 H37 126.8 . . ?
C36 C37 Fe3 69.47(14) . . ?
C36 C37 H37 126.0 . . ?
C38 C37 Fe3 69.27(14) . . ?
C38 C37 C36 107.9(2) . . ?
C38 C37 H37 126.0 . . ?
Fe3 C38 H38 126.1 . . ?
C34 C38 Fe3 69.57(12) . . ?
C34 C38 H38 125.7 . . ?
C37 C38 Fe3 70.19(13) . . ?
C37 C38 C34 108.5(2) . . ?
C37 C38 H38 125.7 . . ?
Fe3 C39 H39 126.2 . . ?
C40 C39 Fe3 69.86(15) . . ?
C40 C39 H39 126.0 . . ?
C43 C39 Fe3 69.51(17) . . ?
C43 C39 H39 126.0 . . ?
C43 C39 C40 108.0(3) . . ?
Fe3 C40 H40 126.3 . . ?
C39 C40 Fe3 69.51(15) . . ?
C39 C40 H40 125.9 . . ?
C41 C40 Fe3 69.81(15) . . ?
C41 C40 C39 108.1(3) . . ?
C41 C40 H40 125.9 . . ?
Fe3 C41 H41 126.3 . . ?
C40 C41 Fe3 69.90(14) . . ?
C40 C41 H41 126.1 . . ?
C40 C41 C42 107.9(3) . . ?
C42 C41 Fe3 69.33(16) . . ?
C42 C41 H41 126.1 . . ?
Fe3 C42 H42 125.9 . . ?
C41 C42 Fe3 70.04(16) . . ?
C41 C42 H42 126.1 . . ?
C43 C42 Fe3 69.54(16) . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 H42 126.1 . . ?
Fe3 C43 H43 125.8 . . ?
C39 C43 Fe3 70.15(16) . . ?
C39 C43 C42 108.2(3) . . ?
C39 C43 H43 125.9 . . ?
C42 C43 Fe3 69.73(17) . . ?
C42 C43 H43 125.9 . . ?

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
Fe1 S1 C7 C8 43.29(15) . . . . ?
Fe1 S1 C7 C34 -77.39(16) . . . . ?
Fe1 C9 C10 C11 -176.81(17) . . . . ?
Fe2 S1 C7 C8 -23.96(14) . . . . ?
Fe2 S1 C7 C34 -144.64(16) . . . . ?
Fe2 C8 C9 Fe1 -64.24(13) . . . . ?
Fe2 C8 C9 C10 117.22(17) . . . . ?
Fe2 C9 C10 C11 84.4(2) . . . . ?
Fe3 C34 C35 C36 59.16(17) . . . . ?
Fe3 C34 C38 C37 -59.58(17) . . . . ?
Fe3 C35 C36 C37 59.58(18) . . . . ?
Fe3 C36 C37 C38 58.78(18) . . . . ?
Fe3 C37 C38 C34 59.20(17) . . . . ?
Fe3 C39 C40 C41 -59.35(18) . . . . ?
Fe3 C39 C43 C42 59.6(2) . . . . ?
Fe3 C40 C41 C42 -59.14(19) . . . . ?
Fe3 C41 C42 C43 -59.5(2) . . . . ?
Fe3 C42 C43 C39 -59.9(2) . . . . ?
S1 C7 C8 Fe2 24.53(14) . . . . ?
S1 C7 C8 S2 164.12(14) . . . . ?
S1 C7 C8 C9 -44.4(2) . . . . ?
S1 C7 C34 Fe3 -160.52(13) . . . . ?
S1 C7 C34 C35 106.6(2) . . . . ?
S1 C7 C34 C38 -69.0(3) . . . . ?
S2 C8 C9 Fe1 175.70(11) . . . . ?
S2 C8 C9 Fe2 -120.07(14) . . . . ?
S2 C8 C9 C10 -2.8(2) . . . . ?
S2 C11 C12 S3 -157.32(13) . . . . ?
S2 C11 C12 C13 23.3(3) . . . . ?
S3 C12 C13 C14 -0.4(3) . . . . ?
S3 C15 C16 C17 6.5(3) . . . . ?
S3 C15 C16 C21 -175.13(18) . . . . ?
N1 C19 C20 C21 180.0(2) . . . . ?
N1 C22 C23 C24 -179.0(2) . . . . ?
N1 C22 C27 C26 -180.0(2) . . . . ?
N1 C28 C29 C30 -178.4(2) . . . . ?
N1 C28 C33 C32 179.4(2) . . . . ?
C7 C8 C9 Fe1 21.8(3) . . . . ?
C7 C8 C9 Fe2 86.05(19) . . . . ?
C7 C8 C9 C10 -156.73(19) . . . . ?
C7 C34 C35 Fe3 124.3(2) . . . . ?
C7 C34 C35 C36 -176.6(2) . . . . ?
C7 C34 C38 Fe3 -124.1(2) . . . . ?
C7 C34 C38 C37 176.3(2) . . . . ?
C8 S2 C11 C10 -1.89(18) . . . . ?
C8 S2 C11 C12 174.44(19) . . . . ?
C8 C7 C34 Fe3 88.6(2) . . . . ?
C8 C7 C34 C35 -4.3(3) . . . . ?
C8 C7 C34 C38 -179.8(2) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 S2 0.6(3) . . . . ?
C9 C10 C11 C12 -175.4(2) . . . . ?
C10 C11 C12 S3 18.4(3) . . . . ?
C10 C11 C12 C13 -161.0(2) . . . . ?
C11 S2 C8 Fe2 -75.51(15) . . . . ?
C11 S2 C8 C7 156.13(19) . . . . ?
C11 S2 C8 C9 2.76(18) . . . . ?
C11 C12 C13 C14 179.1(2) . . . . ?
C12 S3 C15 C14 0.71(19) . . . . ?
C12 S3 C15 C16 -178.47(19) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C14 C15 S3 -1.0(3) . . . . ?
C13 C14 C15 C16 178.0(2) . . . . ?
C14 C15 C16 C17 -172.5(2) . . . . ?
C14 C15 C16 C21 5.9(4) . . . . ?
C15 S3 C12 C11 -179.70(19) . . . . ?
C15 S3 C12 C13 -0.20(19) . . . . ?
C15 C16 C17 C18 179.2(2) . . . . ?
C15 C16 C21 C20 -178.2(2) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
C17 C18 C19 N1 -178.9(2) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 N1 C22 C23 -148.4(2) . . . . ?
C19 N1 C22 C27 32.1(3) . . . . ?
C19 N1 C28 C29 43.3(3) . . . . ?
C19 N1 C28 C33 -135.7(2) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
C22 N1 C19 C18 -141.8(2) . . . . ?
C22 N1 C19 C20 38.6(3) . . . . ?
C22 N1 C28 C29 -140.2(2) . . . . ?
C22 N1 C28 C33 40.7(3) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C22 C27 C26 0.5(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 C22 -1.2(4) . . . . ?
C27 C22 C23 C24 0.5(4) . . . . ?
C28 N1 C19 C18 34.8(3) . . . . ?
C28 N1 C19 C20 -144.9(2) . . . . ?
C28 N1 C22 C23 35.2(3) . . . . ?
C28 N1 C22 C27 -144.3(2) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C29 C28 C33 C32 0.4(4) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C33 1.3(5) . . . . ?
C31 C32 C33 C28 -1.3(4) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C34 C7 C8 Fe2 144.15(17) . . . . ?
C34 C7 C8 S2 -76.3(3) . . . . ?
C34 C7 C8 C9 75.2(3) . . . . ?
C34 C35 C36 Fe3 -59.05(17) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C34 C38 Fe3 59.60(16) . . . . ?
C35 C34 C38 C37 0.0(3) . . . . ?
C35 C36 C37 Fe3 -59.29(17) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 Fe3 -58.90(18) . . . . ?
C36 C37 C38 C34 0.3(3) . . . . ?
C38 C34 C35 Fe3 -59.49(17) . . . . ?
C38 C34 C35 C36 -0.3(3) . . . . ?
C39 C40 C41 Fe3 59.17(18) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C39 C43 Fe3 -59.50(19) . . . . ?
C40 C39 C43 C42 0.1(3) . . . . ?
C40 C41 C42 Fe3 59.49(19) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C41 C42 C43 Fe3 59.8(2) . . . . ?
C41 C42 C43 C39 -0.1(3) . . . . ?
C43 C39 C40 Fe3 59.3(2) . . . . ?
C43 C39 C40 C41 -0.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.688 0.000 0.000 683.2 172.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_submission    2022-08-26
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn00151_0ma
_database_code_depnum_ccdc_archive 'CCDC 2445997'
loop_
_audit_author_name
_audit_author_address
'Phil Koehler'
;Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H25 Fe N O S'
_chemical_formula_sum            'C33 H25 Fe N O S'
_chemical_formula_weight         539.45
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   21.483(12)
_cell_length_b                   6.028(3)
_cell_length_c                   21.180(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.505(15)
_cell_angle_gamma                90
_cell_volume                     2496(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2831
_reflns_number_total             4407
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.063
_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)+(0.0510P)²+2.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C13A \\sim C12-C13B
 with sigma of 0.02
 C13A-C14A \\sim C13B-C14B
 with sigma of 0.02
 C14A-C15 \\sim C14B-C15
 with sigma of 0.02
 C12-S1A \\sim C12-S1B
 with sigma of 0.02
 S1A-C15 \\sim S1B-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13A \\sim C14A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C13B \\sim C14B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Fixed Sof: S1A(0.65) S1B(0.35) C13A(0.65) H13A(0.65) C13B(0.35) H13B(0.35)
 C14A(0.65) H14A(0.65) C14B(0.35) H14B(0.35)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13A(H13A), C13B(H13B), C14A(H14A), C14B(H14B), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.91675(3) 0.67969(9) 0.06621(3) 0.0384(2) Uani 1 1 d . . . . .
S1A S 0.8060(2) 0.8343(10) 0.2532(2) 0.0414(10) Uani 0.65 1 d D . P A 1
S1B S 0.7869(4) 0.8041(17) 0.2357(4) 0.0417(19) Uani 0.35 1 d D . P A 2
O1 O 0.86338(16) 1.0708(6) 0.17093(15) 0.0624(9) Uani 1 1 d . . . . .
N1 N 0.60589(15) 0.3862(6) 0.40240(16) 0.0429(8) Uani 1 1 d . . . . .
C1 C 0.88631(19) 0.8829(7) 0.18378(18) 0.0399(10) Uani 1 1 d . . . . .
C2 C 0.93991(18) 0.8143(7) 0.16071(18) 0.0422(10) Uani 1 1 d . . . . .
C3 C 0.9758(2) 0.6103(8) 0.1676(2) 0.0517(12) Uani 1 1 d . . . . .
H3 H 0.972553 0.484086 0.192898 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0170(2) 0.6278(9) 0.1306(2) 0.0647(14) Uani 1 1 d . . . . .
H4 H 1.045613 0.514345 0.126171 0.078 Uiso 1 1 calc R U . . .
C5 C 1.0087(2) 0.8402(9) 0.1013(3) 0.0714(15) Uani 1 1 d . . . . .
H5 H 1.030800 0.896107 0.074004 0.086 Uiso 1 1 calc R U . . .
C6 C 0.9616(2) 0.9563(8) 0.1196(2) 0.0535(12) Uani 1 1 d . . . . .
H6 H 0.946684 1.104522 0.106768 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8469(2) 0.4322(8) 0.0279(2) 0.0577(12) Uani 1 1 d . . . . .
H7 H 0.843128 0.306211 0.053056 0.069 Uiso 1 1 calc R U . . .
C8 C 0.8132(2) 0.6328(8) 0.0218(2) 0.0525(12) Uani 1 1 d . . . . .
H8 H 0.782371 0.667683 0.042044 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8325(2) 0.7749(8) -0.0191(2) 0.0625(14) Uani 1 1 d . . . . .
H9 H 0.816893 0.922800 -0.031337 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8796(3) 0.6605(9) -0.0394(2) 0.0745(16) Uani 1 1 d . . . . .
H10 H 0.901033 0.717091 -0.067342 0.089 Uiso 1 1 calc R U . . .
C11 C 0.8879(3) 0.4478(9) -0.0099(2) 0.0661(14) Uani 1 1 d . . . . .
H11 H 0.916270 0.333678 -0.014428 0.079 Uiso 1 1 calc R U . . .
C12 C 0.86003(17) 0.7315(7) 0.22073(18) 0.0370(9) Uani 1 1 d D . . . .
C13A C 0.8678(4) 0.5112(12) 0.2252(4) 0.0418(18) Uani 0.65 1 d D U P A 1
H13A H 0.894826 0.426721 0.208050 0.050 Uiso 0.65 1 calc R U P A 1
C13B C 0.8842(6) 0.5355(19) 0.2602(6) 0.033(3) Uani 0.35 1 d D U P A 2
H13B H 0.924465 0.464176 0.262202 0.039 Uiso 0.35 1 calc R U P A 2
C14A C 0.8291(3) 0.4254(13) 0.2596(4) 0.0426(18) Uani 0.65 1 d D U P A 1
H14A H 0.828123 0.270713 0.267688 0.051 Uiso 0.65 1 calc R U P A 1
C14B C 0.8476(5) 0.448(2) 0.2965(6) 0.032(3) Uani 0.35 1 d D U P A 2
H14B H 0.859876 0.322087 0.326149 0.039 Uiso 0.35 1 calc R U P A 2
C15 C 0.79248(17) 0.5746(7) 0.28137(18) 0.0361(9) Uani 1 1 d D . . . .
C16 C 0.74556(17) 0.5322(6) 0.31389(18) 0.0353(9) Uani 1 1 d . . . . .
C17 C 0.74758(18) 0.3316(7) 0.34785(17) 0.0361(9) Uani 1 1 d . . . . .
H17 H 0.780886 0.224037 0.350471 0.043 Uiso 1 1 calc R U . . .
C18 C 0.70305(18) 0.2845(6) 0.37759(18) 0.0376(9) Uani 1 1 d . . . . .
H18 H 0.705997 0.146621 0.400371 0.045 Uiso 1 1 calc R U . . .
C19 C 0.65329(17) 0.4404(7) 0.37425(19) 0.0373(9) Uani 1 1 d . . . . .
C20 C 0.65170(18) 0.6426(6) 0.34309(19) 0.0400(10) Uani 1 1 d . . . . .
H20 H 0.619759 0.752587 0.342396 0.048 Uiso 1 1 calc R U . . .
C21 C 0.69672(17) 0.6858(7) 0.31266(18) 0.0380(9) Uani 1 1 d . . . . .
H21 H 0.694048 0.824490 0.290369 0.046 Uiso 1 1 calc R U . . .
C22 C 0.62781(19) 0.2553(7) 0.46416(19) 0.0407(10) Uani 1 1 d . . . . .
C23 C 0.68527(18) 0.3152(8) 0.5225(2) 0.0475(11) Uani 1 1 d . . . . .
H23 H 0.710144 0.444604 0.521687 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7070(2) 0.1856(8) 0.5831(2) 0.0542(12) Uani 1 1 d . . . . .
H24 H 0.746435 0.226533 0.623106 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6705(2) -0.0008(9) 0.5837(3) 0.0650(14) Uani 1 1 d . . . . .
H25 H 0.684997 -0.089981 0.624233 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6134(3) -0.0587(8) 0.5262(3) 0.0695(15) Uani 1 1 d . . . . .
H26 H 0.588179 -0.186556 0.527635 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5917(2) 0.0654(7) 0.4660(2) 0.0563(12) Uani 1 1 d . . . . .
H27 H 0.552529 0.021428 0.426098 0.068 Uiso 1 1 calc R U . . .
C28 C 0.53787(18) 0.4688(7) 0.3734(2) 0.0424(10) Uani 1 1 d . . . . .
C29 C 0.5041(2) 0.5106(8) 0.4150(2) 0.0523(12) Uani 1 1 d . . . . .
H29 H 0.526526 0.483956 0.463465 0.063 Uiso 1 1 calc R U . . .
C30 C 0.4374(2) 0.5917(9) 0.3866(3) 0.0630(14) Uani 1 1 d . . . . .
H30 H 0.414629 0.618077 0.415932 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4043(2) 0.6335(8) 0.3175(2) 0.0551(12) Uani 1 1 d . . . . .
H31 H 0.359290 0.692930 0.298664 0.066 Uiso 1 1 calc R U . . .
C32 C 0.4371(2) 0.5883(7) 0.2750(2) 0.0510(12) Uani 1 1 d . . . . .
H32 H 0.413975 0.613950 0.226544 0.061 Uiso 1 1 calc R U . . .
C33 C 0.50336(19) 0.5061(7) 0.3021(2) 0.0468(11) Uani 1 1 d . . . . .
H33 H 0.525240 0.475177 0.272269 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 2.021(4) . ?
Fe1 C3 2.034(4) . ?
Fe1 C4 2.039(4) . ?
Fe1 C5 2.042(5) . ?
Fe1 C6 2.021(4) . ?
Fe1 C7 2.031(5) . ?
Fe1 C8 2.043(4) . ?
Fe1 C9 2.039(4) . ?
Fe1 C10 2.043(4) . ?
Fe1 C11 2.026(5) . ?
S1A C12 1.692(7) . ?
S1A C15 1.742(7) . ?
S1B C12 1.782(10) . ?
S1B C15 1.664(11) . ?
O1 C1 1.220(5) . ?
N1 C19 1.415(5) . ?
N1 C22 1.430(5) . ?
N1 C28 1.420(5) . ?
C1 C2 1.484(5) . ?
C1 C12 1.460(6) . ?
C2 C3 1.427(6) . ?
C2 C6 1.429(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C7 C11 1.418(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.431(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(7) . ?
C11 H11 0.9500 . ?
C12 C13A 1.336(8) . ?
C12 C13B 1.416(11) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.412(9) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.412(13) . ?
C14A H14A 0.9500 . ?
C14A C15 1.394(8) . ?
C14B H14B 0.9500 . ?
C14B C15 1.331(11) . ?
C15 C16 1.460(5) . ?
C16 C17 1.398(5) . ?
C16 C21 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(5) . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 C27 1.391(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(6) . ?
C28 C33 1.397(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?

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
C2 Fe1 C3 41.20(16) . . ?
C2 Fe1 C4 69.00(17) . . ?
C2 Fe1 C5 69.24(18) . . ?
C2 Fe1 C7 121.86(19) . . ?
C2 Fe1 C8 106.55(17) . . ?
C2 Fe1 C9 121.85(17) . . ?
C2 Fe1 C10 158.57(19) . . ?
C2 Fe1 C11 158.9(2) . . ?
C3 Fe1 C4 40.44(17) . . ?
C3 Fe1 C5 68.1(2) . . ?
C3 Fe1 C8 122.74(18) . . ?
C3 Fe1 C9 158.33(18) . . ?
C3 Fe1 C10 159.03(19) . . ?
C4 Fe1 C5 40.2(2) . . ?
C4 Fe1 C8 158.8(2) . . ?
C4 Fe1 C10 123.2(2) . . ?
C5 Fe1 C8 159.5(2) . . ?
C5 Fe1 C10 107.7(2) . . ?
C6 Fe1 C2 41.41(17) . . ?
C6 Fe1 C3 68.58(19) . . ?
C6 Fe1 C4 68.1(2) . . ?
C6 Fe1 C5 40.62(17) . . ?
C6 Fe1 C7 158.60(18) . . ?
C6 Fe1 C8 123.12(17) . . ?
C6 Fe1 C9 107.78(19) . . ?
C6 Fe1 C10 122.6(2) . . ?
C6 Fe1 C11 158.7(2) . . ?
C7 Fe1 C3 107.7(2) . . ?
C7 Fe1 C4 123.7(2) . . ?
C7 Fe1 C5 159.41(19) . . ?
C7 Fe1 C8 39.82(17) . . ?
C7 Fe1 C9 67.4(2) . . ?
C7 Fe1 C10 68.5(2) . . ?
C8 Fe1 C10 68.4(2) . . ?
C9 Fe1 C4 159.9(2) . . ?
C9 Fe1 C5 123.9(2) . . ?
C9 Fe1 C8 40.04(19) . . ?
C9 Fe1 C10 41.05(19) . . ?
C11 Fe1 C3 123.29(19) . . ?
C11 Fe1 C4 108.4(2) . . ?
C11 Fe1 C5 123.2(2) . . ?
C11 Fe1 C7 40.92(19) . . ?
C11 Fe1 C8 67.88(19) . . ?
C11 Fe1 C9 67.88(19) . . ?
C11 Fe1 C10 40.40(19) . . ?
C12 S1A C15 92.9(3) . . ?
C15 S1B C12 92.4(5) . . ?
C19 N1 C22 119.4(3) . . ?
C19 N1 C28 121.9(3) . . ?
C28 N1 C22 118.6(3) . . ?
O1 C1 C2 118.8(4) . . ?
O1 C1 C12 119.3(4) . . ?
C12 C1 C2 121.9(4) . . ?
C1 C2 Fe1 122.1(2) . . ?
C3 C2 Fe1 69.9(2) . . ?
C3 C2 C1 131.8(4) . . ?
C3 C2 C6 106.2(4) . . ?
C6 C2 Fe1 69.3(2) . . ?
C6 C2 C1 121.8(4) . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 68.9(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.0(2) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 126.3 . . ?
C3 C4 Fe1 69.6(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 70.0(3) . . ?
C5 C4 C3 108.7(4) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.8 . . ?
C4 C5 Fe1 69.8(3) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 C6 107.8(4) . . ?
C6 C5 Fe1 68.9(3) . . ?
C6 C5 H5 126.1 . . ?
Fe1 C6 H6 126.2 . . ?
C2 C6 Fe1 69.3(2) . . ?
C2 C6 H6 125.6 . . ?
C5 C6 Fe1 70.5(3) . . ?
C5 C6 C2 108.8(4) . . ?
C5 C6 H6 125.6 . . ?
Fe1 C7 H7 125.7 . . ?
C8 C7 Fe1 70.6(3) . . ?
C8 C7 H7 125.9 . . ?
C8 C7 C11 108.2(5) . . ?
C11 C7 Fe1 69.4(3) . . ?
C11 C7 H7 125.9 . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.6(3) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(4) . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 70.1(2) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(4) . . ?
C10 C9 Fe1 69.6(3) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.3(2) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 Fe1 69.1(2) . . ?
C11 C10 C9 106.3(5) . . ?
C11 C10 H10 126.9 . . ?
Fe1 C11 H11 125.7 . . ?
C7 C11 Fe1 69.7(3) . . ?
C7 C11 H11 125.7 . . ?
C10 C11 Fe1 70.5(3) . . ?
C10 C11 C7 108.6(4) . . ?
C10 C11 H11 125.7 . . ?
C1 C12 S1A 118.1(4) . . ?
C1 C12 S1B 120.5(4) . . ?
C13A C12 S1A 115.0(5) . . ?
C13A C12 C1 126.4(5) . . ?
C13B C12 S1B 103.6(6) . . ?
C13B C12 C1 135.2(6) . . ?
C12 C13A H13A 125.7 . . ?
C12 C13A C14A 108.5(6) . . ?
C14A C13A H13A 125.7 . . ?
C12 C13B H13B 120.6 . . ?
C14B C13B C12 118.8(9) . . ?
C14B C13B H13B 120.6 . . ?
C13A C14A H14A 121.0 . . ?
C15 C14A C13A 117.9(6) . . ?
C15 C14A H14A 121.0 . . ?
C13B C14B H14B 126.4 . . ?
C15 C14B C13B 107.2(9) . . ?
C15 C14B H14B 126.4 . . ?
C14A C15 S1A 105.6(4) . . ?
C14A C15 C16 129.7(5) . . ?
C14B C15 S1B 117.4(7) . . ?
C14B C15 C16 120.3(6) . . ?
C16 C15 S1A 124.4(4) . . ?
C16 C15 S1B 121.5(4) . . ?
C17 C16 C15 120.9(3) . . ?
C21 C16 C15 122.5(4) . . ?
C21 C16 C17 116.6(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.3(4) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 N1 119.4(4) . . ?
C20 C19 N1 121.7(3) . . ?
C20 C19 C18 118.9(4) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C23 C22 N1 120.4(4) . . ?
C23 C22 C27 119.4(4) . . ?
C27 C22 N1 120.2(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 H27 120.3 . . ?
C26 C27 C22 119.5(4) . . ?
C26 C27 H27 120.3 . . ?
C29 C28 N1 120.6(4) . . ?
C29 C28 C33 118.5(4) . . ?
C33 C28 N1 120.9(4) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(4) . . ?
C32 C33 H33 120.1 . . ?

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
Fe1 C2 C3 C4 59.0(3) . . . . ?
Fe1 C2 C6 C5 -59.6(3) . . . . ?
Fe1 C3 C4 C5 59.3(4) . . . . ?
Fe1 C4 C5 C6 58.6(3) . . . . ?
Fe1 C5 C6 C2 58.9(3) . . . . ?
Fe1 C7 C8 C9 59.3(3) . . . . ?
Fe1 C7 C11 C10 -60.0(4) . . . . ?
Fe1 C8 C9 C10 59.2(3) . . . . ?
Fe1 C9 C10 C11 59.6(3) . . . . ?
Fe1 C10 C11 C7 59.5(3) . . . . ?
S1A C12 C13A C14A -2.4(7) . . . . ?
S1A C15 C16 C17 -166.7(3) . . . . ?
S1A C15 C16 C21 13.6(5) . . . . ?
S1B C12 C13B C14B 1.9(12) . . . . ?
S1B C15 C16 C17 175.3(4) . . . . ?
S1B C15 C16 C21 -4.4(6) . . . . ?
O1 C1 C2 Fe1 -88.8(5) . . . . ?
O1 C1 C2 C3 -179.8(4) . . . . ?
O1 C1 C2 C6 -4.7(6) . . . . ?
O1 C1 C12 S1A -7.7(5) . . . . ?
O1 C1 C12 S1B 9.3(6) . . . . ?
O1 C1 C12 C13A 164.0(5) . . . . ?
O1 C1 C12 C13B -159.2(8) . . . . ?
N1 C19 C20 C21 -176.5(3) . . . . ?
N1 C22 C23 C24 -179.6(4) . . . . ?
N1 C22 C27 C26 -179.7(4) . . . . ?
N1 C28 C29 C30 180.0(4) . . . . ?
N1 C28 C33 C32 -179.5(4) . . . . ?
C1 C2 C3 Fe1 115.6(4) . . . . ?
C1 C2 C3 C4 174.6(4) . . . . ?
C1 C2 C6 Fe1 -115.8(3) . . . . ?
C1 C2 C6 C5 -175.4(4) . . . . ?
C1 C12 C13A C14A -174.3(4) . . . . ?
C1 C12 C13B C14B 171.7(8) . . . . ?
C2 C1 C12 S1A 172.8(3) . . . . ?
C2 C1 C12 S1B -170.2(4) . . . . ?
C2 C1 C12 C13A -15.5(7) . . . . ?
C2 C1 C12 C13B 21.4(10) . . . . ?
C2 C3 C4 Fe1 -58.3(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C2 C6 Fe1 60.4(3) . . . . ?
C3 C2 C6 C5 0.8(5) . . . . ?
C3 C4 C5 Fe1 -59.0(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 Fe1 -59.1(4) . . . . ?
C4 C5 C6 C2 -0.2(6) . . . . ?
C6 C2 C3 Fe1 -60.0(3) . . . . ?
C6 C2 C3 C4 -1.1(5) . . . . ?
C7 C8 C9 Fe1 -59.2(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C7 C11 Fe1 60.1(3) . . . . ?
C8 C7 C11 C10 0.2(5) . . . . ?
C8 C9 C10 Fe1 -59.5(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 Fe1 -59.7(3) . . . . ?
C9 C10 C11 C7 -0.1(5) . . . . ?
C11 C7 C8 Fe1 -59.4(3) . . . . ?
C11 C7 C8 C9 -0.1(5) . . . . ?
C12 S1A C15 C14A -3.0(4) . . . . ?
C12 S1A C15 C16 -176.9(3) . . . . ?
C12 S1B C15 C14B 7.6(8) . . . . ?
C12 S1B C15 C16 177.3(3) . . . . ?
C12 C1 C2 Fe1 90.6(4) . . . . ?
C12 C1 C2 C3 -0.3(6) . . . . ?
C12 C1 C2 C6 174.8(3) . . . . ?
C12 C13A C14A C15 -0.1(8) . . . . ?
C12 C13B C14B C15 3.0(15) . . . . ?
C13A C14A C15 S1A 2.3(7) . . . . ?
C13A C14A C15 C16 175.9(5) . . . . ?
C13B C14B C15 S1B -7.3(12) . . . . ?
C13B C14B C15 C16 -177.1(7) . . . . ?
C14A C15 C16 C17 20.8(7) . . . . ?
C14A C15 C16 C21 -158.8(5) . . . . ?
C14B C15 C16 C17 -15.3(8) . . . . ?
C14B C15 C16 C21 165.0(7) . . . . ?
C15 S1A C12 C1 175.9(3) . . . . ?
C15 S1A C12 C13A 3.3(5) . . . . ?
C15 S1B C12 C1 -176.5(3) . . . . ?
C15 S1B C12 C13B -4.8(7) . . . . ?
C15 C16 C17 C18 -178.5(3) . . . . ?
C15 C16 C21 C20 179.2(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
C17 C18 C19 N1 177.3(3) . . . . ?
C17 C18 C19 C20 -2.3(5) . . . . ?
C18 C19 C20 C21 3.0(5) . . . . ?
C19 N1 C22 C23 51.9(5) . . . . ?
C19 N1 C22 C27 -127.7(4) . . . . ?
C19 N1 C28 C29 -148.1(4) . . . . ?
C19 N1 C28 C33 32.9(6) . . . . ?
C19 C20 C21 C16 -1.7(6) . . . . ?
C21 C16 C17 C18 1.2(5) . . . . ?
C22 N1 C19 C18 36.3(5) . . . . ?
C22 N1 C19 C20 -144.1(4) . . . . ?
C22 N1 C28 C29 28.2(6) . . . . ?
C22 N1 C28 C33 -150.8(4) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C22 C27 C26 0.7(7) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
C25 C26 C27 C22 -1.3(8) . . . . ?
C27 C22 C23 C24 0.0(6) . . . . ?
C28 N1 C19 C18 -147.4(4) . . . . ?
C28 N1 C19 C20 32.1(6) . . . . ?
C28 N1 C22 C23 -124.5(4) . . . . ?
C28 N1 C22 C27 55.9(5) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C28 C33 C32 1.5(6) . . . . ?
C29 C30 C31 C32 1.9(7) . . . . ?
C30 C31 C32 C33 -1.4(7) . . . . ?
C31 C32 C33 C28 -0.3(7) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?

_olex2_date_sample_data_collection 2022-03-14
_olex2_date_sample_submission    2022-02-17
_olex2_submission_special_instructions 'No special instructions were received'
