# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 2127485'
loop_
_audit_author_name
_audit_author_address
'Zhenqing Zhang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Fe I N O2 S2, C3 H7'
_chemical_formula_sum            'C25 H25 Fe I N O2 S2'
_chemical_formula_weight         618.33
_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'
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'
I I -0.4742 1.8119 '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                   11.542(2)
_cell_length_b                   14.232(3)
_cell_length_c                   15.228(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.20(3)
_cell_angle_gamma                90
_cell_volume                     2481.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7010
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9263
_cell_measurement_theta_min      1.4308
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7947
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.883
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5048
_reflns_number_total             5908
_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       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00231(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.076
_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)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C15(H15A,H15B), C24(H24A,H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I -0.06205(2) 0.20674(2) 0.16464(2) 0.02854(8) Uani 1 1 d . . . . .
Fe1 Fe 0.16612(3) 0.18122(3) 0.23495(2) 0.01984(10) Uani 1 1 d . . . . .
S1 S 0.20672(6) 0.24689(5) 0.11009(4) 0.02489(15) Uani 1 1 d . . . . .
S2 S 0.13989(6) 0.09369(5) 0.35528(4) 0.02545(15) Uani 1 1 d . . . . .
N1 N 0.16870(18) 0.05943(15) 0.17011(14) 0.0206(4) Uani 1 1 d . . . . .
O1 O 0.1620(2) 0.35747(14) 0.33018(13) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.37914(19) 0.14465(17) 0.34481(14) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.1629(2) 0.28754(19) 0.29221(17) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.3328(2) 0.1714(2) 0.27250(18) 0.0264(6) Uani 1 1 d . . . . .
C3 C 0.4111(2) 0.19801(19) 0.2041(2) 0.0287(6) Uani 1 1 d . . . . .
C4 C 0.5317(3) 0.1865(2) 0.2181(3) 0.0405(8) Uani 1 1 d . . . . .
H4 H 0.567773 0.161579 0.272653 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5990(3) 0.2112(3) 0.1531(3) 0.0547(10) Uani 1 1 d . . . . .
H5 H 0.681324 0.203183 0.163189 0.066 Uiso 1 1 calc R . . . .
C6 C 0.5479(3) 0.2474(3) 0.0736(3) 0.0545(10) Uani 1 1 d . . . . .
H6 H 0.595475 0.263916 0.029443 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4287(3) 0.2600(2) 0.0573(2) 0.0395(8) Uani 1 1 d . . . . .
H7 H 0.393476 0.285673 0.002754 0.047 Uiso 1 1 calc R . . . .
C8 C 0.3612(2) 0.23397(19) 0.1234(2) 0.0284(6) Uani 1 1 d . . . . .
C9 C 0.1646(2) 0.15072(19) 0.03439(17) 0.0285(6) Uani 1 1 d . . . . .
H9A H 0.085715 0.163197 0.003028 0.034 Uiso 1 1 calc R . . . .
H9B H 0.219677 0.147578 -0.010415 0.034 Uiso 1 1 calc R . . . .
C10 C 0.1640(2) 0.0579(2) 0.08103(17) 0.0249(6) Uani 1 1 d . . . . .
C11 C 0.1559(3) -0.0255(2) 0.03301(19) 0.0319(7) Uani 1 1 d . . . . .
H11 H 0.153348 -0.024811 -0.029593 0.038 Uiso 1 1 calc R . . . .
C12 C 0.1518(3) -0.1092(2) 0.0783(2) 0.0346(7) Uani 1 1 d . . . . .
H12 H 0.144244 -0.166976 0.046929 0.042 Uiso 1 1 calc R . . . .
C13 C 0.1586(3) -0.1083(2) 0.1690(2) 0.0328(7) Uani 1 1 d . . . . .
H13 H 0.157009 -0.165640 0.200840 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1678(2) -0.02347(19) 0.21375(17) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.1831(3) -0.01902(19) 0.31323(18) 0.0302(6) Uani 1 1 d . . . . .
H15A H 0.266068 -0.030942 0.335621 0.036 Uiso 1 1 calc R . . . .
H15B H 0.135907 -0.069337 0.336233 0.036 Uiso 1 1 calc R . . . .
C16 C -0.0083(2) 0.07306(19) 0.37236(17) 0.0253(6) Uani 1 1 d . . . . .
C17 C -0.0848(3) 0.0154(2) 0.31987(19) 0.0331(7) Uani 1 1 d . . . . .
H17 H -0.060850 -0.014237 0.269231 0.040 Uiso 1 1 calc R . . . .
C18 C -0.1967(3) 0.0011(2) 0.34158(19) 0.0349(7) Uani 1 1 d . . . . .
H18 H -0.248065 -0.039718 0.305998 0.042 Uiso 1 1 calc R . . . .
C19 C -0.2356(3) 0.0449(2) 0.41381(18) 0.0298(6) Uani 1 1 d . . . . .
C20 C -0.1585(3) 0.1053(2) 0.46409(18) 0.0312(6) Uani 1 1 d . . . . .
H20 H -0.183764 0.137853 0.512746 0.037 Uiso 1 1 calc R . . . .
C21 C -0.0458(3) 0.1188(2) 0.44431(17) 0.0290(6) Uani 1 1 d . . . . .
H21 H 0.005976 0.159271 0.479979 0.035 Uiso 1 1 calc R . . . .
C22 C -0.3554(3) 0.0254(2) 0.4385(2) 0.0377(7) Uani 1 1 d . . . . .
H22A H -0.403740 -0.003567 0.388133 0.057 Uiso 1 1 calc GR . . . .
H22B H -0.391424 0.084415 0.454086 0.057 Uiso 1 1 calc GR . . . .
H22C H -0.349244 -0.017486 0.489206 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.5101(4) 0.0757(3) 0.8036(3) 0.0613(11) Uani 1 1 d . . . . .
H23A H 0.575389 0.118744 0.820386 0.092 Uiso 1 1 calc GR . . . .
H23B H 0.454747 0.104856 0.757483 0.092 Uiso 1 1 calc GR . . . .
H23C H 0.539705 0.017103 0.780933 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.4487(3) 0.0545(3) 0.8842(3) 0.0531(10) Uani 1 1 d . . . . .
H24A H 0.414444 0.113327 0.904277 0.064 Uiso 1 1 calc R . . . .
H24B H 0.383936 0.009964 0.867027 0.064 Uiso 1 1 calc R . . . .
C25 C 0.5295(3) 0.0133(3) 0.9597(2) 0.0483(9) Uani 1 1 d . . . . .
H25A H 0.592110 0.059318 0.978180 0.058 Uiso 1 1 calc R . . . .
H25B H 0.566722 -0.043500 0.938258 0.058 Uiso 1 1 calc R . . . .


_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
I1 Fe1 2.7399(8) . ?
Fe1 S1 2.2206(8) . ?
Fe1 S2 2.2673(8) . ?
Fe1 N1 1.997(2) . ?
Fe1 C1 1.749(3) . ?
Fe1 C2 1.942(3) . ?
S1 C8 1.779(3) . ?
S1 C9 1.816(3) . ?
S2 C15 1.820(3) . ?
S2 C16 1.786(3) . ?
N1 C10 1.351(3) . ?
N1 C14 1.355(3) . ?
O1 C1 1.152(3) . ?
O2 C2 1.223(3) . ?
C2 C3 1.511(4) . ?
C3 C4 1.392(4) . ?
C3 C8 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.501(4) . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 C15 1.504(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.384(4) . ?
C16 C21 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 C20 1.396(4) . ?
C19 C22 1.504(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(5) . ?
C25 C25 1.524(7) 3_657 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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 I1 84.57(3) . . ?
S1 Fe1 S2 170.79(3) . . ?
S2 Fe1 I1 99.75(3) . . ?
N1 Fe1 I1 89.72(6) . . ?
N1 Fe1 S1 85.65(6) . . ?
N1 Fe1 S2 86.24(6) . . ?
C1 Fe1 I1 90.06(9) . . ?
C1 Fe1 S1 94.74(8) . . ?
C1 Fe1 S2 93.39(8) . . ?
C1 Fe1 N1 179.53(11) . . ?
C1 Fe1 C2 89.86(12) . . ?
C2 Fe1 I1 173.11(8) . . ?
C2 Fe1 S1 88.57(9) . . ?
C2 Fe1 S2 87.13(9) . . ?
C2 Fe1 N1 90.41(10) . . ?
C8 S1 Fe1 100.09(10) . . ?
C8 S1 C9 100.31(13) . . ?
C9 S1 Fe1 99.09(9) . . ?
C15 S2 Fe1 97.45(9) . . ?
C16 S2 Fe1 115.81(9) . . ?
C16 S2 C15 102.48(13) . . ?
C10 N1 Fe1 120.65(18) . . ?
C10 N1 C14 118.4(2) . . ?
C14 N1 Fe1 120.79(17) . . ?
O1 C1 Fe1 179.4(3) . . ?
O2 C2 Fe1 126.4(2) . . ?
O2 C2 C3 117.8(3) . . ?
C3 C2 Fe1 115.77(19) . . ?
C4 C3 C2 122.5(3) . . ?
C8 C3 C2 119.0(2) . . ?
C8 C3 C4 118.4(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 117.9(3) . . ?
C8 C7 H7 121.0 . . ?
C3 C8 S1 116.0(2) . . ?
C3 C8 C7 121.9(3) . . ?
C7 C8 S1 122.1(2) . . ?
S1 C9 H9A 109.1 . . ?
S1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 S1 112.34(18) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C10 C9 117.3(2) . . ?
N1 C10 C11 122.3(3) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
N1 C14 C13 121.6(2) . . ?
N1 C14 C15 116.8(2) . . ?
C13 C14 C15 121.6(2) . . ?
S2 C15 H15A 109.0 . . ?
S2 C15 H15B 109.0 . . ?
C14 C15 S2 112.88(19) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 S2 124.5(2) . . ?
C17 C16 C21 119.6(3) . . ?
C21 C16 S2 115.9(2) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C22 121.0(3) . . ?
C20 C19 C22 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.7(3) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 C25 114.6(4) . 3_657 ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C25 C25 H25A 108.6 3_657 . ?
C25 C25 H25B 108.6 3_657 . ?
H25A C25 H25B 107.6 . . ?

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 C8 C3 -5.4(2) . . . . ?
Fe1 S1 C8 C7 175.7(2) . . . . ?
Fe1 S1 C9 C10 -21.5(2) . . . . ?
Fe1 S2 C15 C14 -24.6(2) . . . . ?
Fe1 S2 C16 C17 70.5(3) . . . . ?
Fe1 S2 C16 C21 -110.0(2) . . . . ?
Fe1 N1 C10 C9 3.8(3) . . . . ?
Fe1 N1 C10 C11 -174.6(2) . . . . ?
Fe1 N1 C14 C13 173.9(2) . . . . ?
Fe1 N1 C14 C15 -8.9(3) . . . . ?
Fe1 C2 C3 C4 -174.0(2) . . . . ?
Fe1 C2 C3 C8 4.9(3) . . . . ?
S1 C9 C10 N1 13.9(3) . . . . ?
S1 C9 C10 C11 -167.7(2) . . . . ?
S2 C16 C17 C18 177.1(2) . . . . ?
S2 C16 C21 C20 -178.5(2) . . . . ?
N1 C10 C11 C12 0.5(4) . . . . ?
N1 C14 C15 S2 24.1(3) . . . . ?
O2 C2 C3 C4 5.0(4) . . . . ?
O2 C2 C3 C8 -176.1(3) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C8 S1 1.1(4) . . . . ?
C2 C3 C8 C7 180.0(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C3 C8 S1 -179.9(2) . . . . ?
C4 C3 C8 C7 -1.1(4) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 S1 180.0(3) . . . . ?
C6 C7 C8 C3 1.2(5) . . . . ?
C8 S1 C9 C10 80.6(2) . . . . ?
C8 C3 C4 C5 0.5(5) . . . . ?
C9 S1 C8 C3 -106.7(2) . . . . ?
C9 S1 C8 C7 74.5(3) . . . . ?
C9 C10 C11 C12 -177.9(3) . . . . ?
C10 N1 C14 C13 -2.1(4) . . . . ?
C10 N1 C14 C15 175.1(2) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 N1 0.9(4) . . . . ?
C12 C13 C14 C15 -176.1(3) . . . . ?
C13 C14 C15 S2 -158.7(2) . . . . ?
C14 N1 C10 C9 179.8(2) . . . . ?
C14 N1 C10 C11 1.4(4) . . . . ?
C15 S2 C16 C17 -34.2(3) . . . . ?
C15 S2 C16 C21 145.3(2) . . . . ?
C16 S2 C15 C14 94.0(2) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C16 C21 C20 1.1(4) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C19 C22 -177.4(3) . . . . ?
C18 C19 C20 C21 -2.1(4) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C21 C16 C17 C18 -2.4(5) . . . . ?
C22 C19 C20 C21 176.1(3) . . . . ?
C23 C24 C25 C25 -177.3(4) . . . 3_657 ?

_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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 2251684'
loop_
_audit_author_name
_audit_author_address
'Zhenqing Zhang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.25 H18.50 Cl0.50 Fe I N O4 S'
_chemical_formula_weight         560.38

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'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.4758(4)
_cell_length_b                   9.5929(4)
_cell_length_c                   12.9156(5)
_cell_angle_alpha                68.5670(10)
_cell_angle_beta                 83.0930(10)
_cell_angle_gamma                85.975(2)
_cell_volume                     1084.47(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             553
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.300
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.3406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24743
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4430
_reflns_number_gt                3795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.6458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4430
_refine_ls_number_parameters     274
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.22728(5) 0.27090(5) 0.85776(4) 0.02889(12) Uani 1 1 d . . . . .
I1 I -0.05510(2) 0.23748(3) 0.93741(2) 0.03610(9) Uani 1 1 d . . . . .
N1 N 0.1859(3) 0.4403(3) 0.7148(2) 0.0301(6) Uani 1 1 d . . . . .
O1 O 0.4801(3) 0.2597(3) 0.7232(2) 0.0433(6) Uani 1 1 d . . . . .
O2 O 0.2978(3) 0.0404(3) 1.0677(2) 0.0479(7) Uani 1 1 d . . . . .
O3 O 0.1937(3) 0.0408(3) 0.7646(2) 0.0450(6) Uani 1 1 d . . . . .
O4 O 0.0737(3) 0.7841(4) 0.4296(2) 0.0561(8) Uani 1 1 d . . . . .
S1 S 0.22761(8) 0.46312(9) 0.92365(6) 0.02988(18) Uani 1 1 d . . . . .
C1 C 0.4292(3) 0.2835(4) 0.8060(3) 0.0334(7) Uani 1 1 d . . . . .
C2 C 0.2677(4) 0.1299(4) 0.9864(3) 0.0357(7) Uani 1 1 d . . . . .
C3 C 0.2063(4) 0.1290(4) 0.8011(3) 0.0341(7) Uani 1 1 d . . . . .
C4 C 0.5277(4) 0.3286(4) 0.8753(3) 0.0364(8) Uani 1 1 d . . . . .
H4A H 0.501736 0.272658 0.955894 0.044 Uiso 1 1 calc R U . . .
H4B H 0.627372 0.300670 0.856467 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1667(5) 0.8480(5) 0.3341(3) 0.0521(10) Uani 1 1 d . . . . .
H5A H 0.120066 0.858494 0.267764 0.078 Uiso 1 1 calc R U . . .
H5B H 0.252236 0.783563 0.337146 0.078 Uiso 1 1 calc R U . . .
H5C H 0.193195 0.946924 0.330011 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1182(4) 0.6691(4) 0.5197(3) 0.0361(8) Uani 1 1 d . . . . .
C7 C 0.2117(3) 0.4265(4) 0.6139(3) 0.0327(7) Uani 1 1 d . . . . .
H7A H 0.254073 0.334959 0.611291 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1808(4) 0.5362(4) 0.5139(3) 0.0351(7) Uani 1 1 d . . . . .
C9 C 0.2119(4) 0.5038(5) 0.4079(3) 0.0403(8) Uani 1 1 d . . . . .
H9A H 0.135382 0.547089 0.359905 0.060 Uiso 1 1 calc R U . . .
H9B H 0.218314 0.395228 0.426070 0.060 Uiso 1 1 calc R U . . .
H9C H 0.302309 0.548101 0.368687 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1028(3) 0.5840(4) 0.8320(3) 0.0314(7) Uani 1 1 d . . . . .
H10A H 0.004421 0.555350 0.864784 0.038 Uiso 1 1 calc R U . . .
H10B H 0.114236 0.689077 0.824614 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1274(3) 0.5716(4) 0.7181(3) 0.0303(7) Uani 1 1 d . . . . .
C12 C 0.3870(3) 0.5675(4) 0.8689(3) 0.0326(7) Uani 1 1 d . . . . .
C13 C 0.0896(3) 0.6885(4) 0.6231(3) 0.0338(7) Uani 1 1 d . . . . .
C14 C 0.5166(3) 0.4939(4) 0.8534(3) 0.0324(7) Uani 1 1 d . . . . .
C15 C 0.6384(4) 0.5800(4) 0.8175(3) 0.0385(8) Uani 1 1 d . . . . .
H15A H 0.727709 0.532711 0.807346 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6320(4) 0.7321(4) 0.7965(3) 0.0402(8) Uani 1 1 d . . . . .
H16A H 0.716438 0.787849 0.771645 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0193(4) 0.8314(4) 0.6284(3) 0.0418(8) Uani 1 1 d . . . . .
H17A H 0.089843 0.909870 0.604840 0.063 Uiso 1 1 calc R U . . .
H17B H -0.021232 0.815102 0.705276 0.063 Uiso 1 1 calc R U . . .
H17C H -0.056583 0.862410 0.578645 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3811(4) 0.7208(4) 0.8490(3) 0.0381(8) Uani 1 1 d . . . . .
H18A H 0.292851 0.768574 0.861279 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5032(4) 0.8038(4) 0.8113(3) 0.0409(8) Uani 1 1 d . . . . .
H19A H 0.498704 0.908681 0.795809 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4747(9) 0.8527(10) 0.5140(6) 0.115(2) Uani 0.25 1 d D U P A -1
Cl2 Cl 0.3026(9) 1.0791(11) 0.4972(7) 0.121(3) Uani 0.25 1 d D U P A -1
C20 C 0.4745(13) 1.0397(14) 0.4991(15) 0.075(5) Uani 0.25 1 d D U P A -1
H20A H 0.512116 1.053061 0.563016 0.090 Uiso 0.25 1 calc R U P A -1
H20B H 0.529135 1.100634 0.428483 0.090 Uiso 0.25 1 calc R U P A -1


_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 1.782(4) . ?
Fe1 C3 1.797(4) . ?
Fe1 C1 1.947(3) . ?
Fe1 N1 2.023(3) . ?
Fe1 S1 2.2963(9) . ?
Fe1 I1 2.7456(5) . ?
N1 C7 1.350(4) . ?
N1 C11 1.354(4) . ?
O1 C1 1.211(4) . ?
O2 C2 1.140(4) . ?
O3 C3 1.128(4) . ?
O4 C6 1.365(4) . ?
O4 C5 1.391(4) . ?
S1 C12 1.795(3) . ?
S1 C10 1.813(3) . ?
C1 C4 1.550(5) . ?
C4 C14 1.503(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.392(5) . ?
C6 C13 1.406(5) . ?
C7 C8 1.384(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.502(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.391(5) . ?
C12 C18 1.395(5) . ?
C12 C14 1.404(5) . ?
C13 C17 1.503(5) . ?
C14 C15 1.397(5) . ?
C15 C16 1.381(6) . ?
C15 H15A 0.9500 . ?
C16 C19 1.387(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.386(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
Cl1 C20 1.733(10) . ?
Cl2 C20 1.648(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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 90.12(16) . . ?
C2 Fe1 C1 89.39(15) . . ?
C3 Fe1 C1 91.50(15) . . ?
C2 Fe1 N1 176.54(14) . . ?
C3 Fe1 N1 93.23(13) . . ?
C1 Fe1 N1 89.66(12) . . ?
C2 Fe1 S1 94.09(12) . . ?
C3 Fe1 S1 173.12(11) . . ?
C1 Fe1 S1 93.98(11) . . ?
N1 Fe1 S1 82.65(8) . . ?
C2 Fe1 I1 87.99(11) . . ?
C3 Fe1 I1 86.98(11) . . ?
C1 Fe1 I1 176.97(10) . . ?
N1 Fe1 I1 93.04(7) . . ?
S1 Fe1 I1 87.73(2) . . ?
C7 N1 C11 117.5(3) . . ?
C7 N1 Fe1 122.1(2) . . ?
C11 N1 Fe1 120.4(2) . . ?
C6 O4 C5 120.8(3) . . ?
C12 S1 C10 100.54(16) . . ?
C12 S1 Fe1 110.37(11) . . ?
C10 S1 Fe1 95.72(11) . . ?
O1 C1 C4 119.3(3) . . ?
O1 C1 Fe1 123.7(3) . . ?
C4 C1 Fe1 117.0(2) . . ?
O2 C2 Fe1 178.0(3) . . ?
O3 C3 Fe1 179.4(3) . . ?
C14 C4 C1 111.8(3) . . ?
C14 C4 H4A 109.3 . . ?
C1 C4 H4A 109.3 . . ?
C14 C4 H4B 109.3 . . ?
C1 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 C8 123.6(3) . . ?
O4 C6 C13 115.7(3) . . ?
C8 C6 C13 120.6(3) . . ?
N1 C7 C8 124.7(3) . . ?
N1 C7 H7A 117.7 . . ?
C8 C7 H7A 117.7 . . ?
C7 C8 C6 116.7(3) . . ?
C7 C8 C9 118.9(3) . . ?
C6 C8 C9 124.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S1 110.6(2) . . ?
C11 C10 H10A 109.5 . . ?
S1 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
S1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C13 122.6(3) . . ?
N1 C11 C10 116.0(3) . . ?
C13 C11 C10 121.3(3) . . ?
C18 C12 C14 120.8(3) . . ?
C18 C12 S1 118.8(3) . . ?
C14 C12 S1 120.3(3) . . ?
C11 C13 C6 117.8(3) . . ?
C11 C13 C17 122.2(3) . . ?
C6 C13 C17 120.0(3) . . ?
C15 C14 C12 117.5(3) . . ?
C15 C14 C4 120.1(3) . . ?
C12 C14 C4 122.4(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C19 120.4(3) . . ?
C15 C16 H16A 119.8 . . ?
C19 C16 H16A 119.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C12 120.5(3) . . ?
C19 C18 H18A 119.8 . . ?
C12 C18 H18A 119.8 . . ?
C18 C19 C16 119.2(4) . . ?
C18 C19 H19A 120.4 . . ?
C16 C19 H19A 120.4 . . ?
Cl2 C20 Cl1 99.6(8) . . ?
Cl2 C20 H20A 111.9 . . ?
Cl1 C20 H20A 111.9 . . ?
Cl2 C20 H20B 111.9 . . ?
Cl1 C20 H20B 111.9 . . ?
H20A C20 H20B 109.6 . . ?

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
O1 C1 C4 C14 102.6(4) . . . . ?
Fe1 C1 C4 C14 -76.7(3) . . . . ?
C5 O4 C6 C8 -55.1(6) . . . . ?
C5 O4 C6 C13 128.4(4) . . . . ?
C11 N1 C7 C8 -0.9(5) . . . . ?
Fe1 N1 C7 C8 177.5(3) . . . . ?
N1 C7 C8 C6 -0.3(5) . . . . ?
N1 C7 C8 C9 -178.4(3) . . . . ?
O4 C6 C8 C7 -176.0(3) . . . . ?
C13 C6 C8 C7 0.4(5) . . . . ?
O4 C6 C8 C9 2.1(6) . . . . ?
C13 C6 C8 C9 178.4(3) . . . . ?
C12 S1 C10 C11 74.7(3) . . . . ?
Fe1 S1 C10 C11 -37.3(2) . . . . ?
C7 N1 C11 C13 2.1(5) . . . . ?
Fe1 N1 C11 C13 -176.4(2) . . . . ?
C7 N1 C11 C10 -178.8(3) . . . . ?
Fe1 N1 C11 C10 2.7(4) . . . . ?
S1 C10 C11 N1 26.8(4) . . . . ?
S1 C10 C11 C13 -154.1(3) . . . . ?
C10 S1 C12 C18 47.5(3) . . . . ?
Fe1 S1 C12 C18 147.7(2) . . . . ?
C10 S1 C12 C14 -136.5(3) . . . . ?
Fe1 S1 C12 C14 -36.3(3) . . . . ?
N1 C11 C13 C6 -2.0(5) . . . . ?
C10 C11 C13 C6 179.0(3) . . . . ?
N1 C11 C13 C17 177.5(3) . . . . ?
C10 C11 C13 C17 -1.6(5) . . . . ?
O4 C6 C13 C11 177.3(3) . . . . ?
C8 C6 C13 C11 0.7(5) . . . . ?
O4 C6 C13 C17 -2.2(5) . . . . ?
C8 C6 C13 C17 -178.8(3) . . . . ?
C18 C12 C14 C15 0.1(5) . . . . ?
S1 C12 C14 C15 -175.9(2) . . . . ?
C18 C12 C14 C4 179.2(3) . . . . ?
S1 C12 C14 C4 3.3(4) . . . . ?
C1 C4 C14 C15 -124.1(3) . . . . ?
C1 C4 C14 C12 56.8(4) . . . . ?
C12 C14 C15 C16 -0.9(5) . . . . ?
C4 C14 C15 C16 179.9(3) . . . . ?
C14 C15 C16 C19 0.4(5) . . . . ?
C14 C12 C18 C19 1.2(5) . . . . ?
S1 C12 C18 C19 177.2(3) . . . . ?
C12 C18 C19 C16 -1.7(5) . . . . ?
C15 C16 C19 C18 0.9(5) . . . . ?

_refine_diff_density_max         1.778
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2251682'
loop_
_audit_author_name
_audit_author_address
'Zhenqing Zhang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Fe I N O3 S, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C16.75 H13.50 Cl1.50 Fe I N O3 S'
_chemical_formula_weight         544.77
_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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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                   11.351(2)
_cell_length_b                   11.456(2)
_cell_length_c                   15.536(3)
_cell_angle_alpha                93.98(3)
_cell_angle_beta                 110.38(3)
_cell_angle_gamma                91.02(3)
_cell_volume                     1887.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8148
_cell_measurement_theta_min      1.4028
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5886
_reflns_number_total             8887
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      0.886
_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)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C34(0.5) H34A(0.5) H34B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C20(H20A,H20B), C27(H27A,H27B), C33(H33A,H33B),
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.29765(2) 0.33701(2) 0.21831(2) 0.02660(7) Uani 1 1 d . . . . .
Fe1 Fe 0.06661(4) 0.21368(4) 0.14707(3) 0.01958(11) Uani 1 1 d . . . . .
S1 S 0.03940(8) 0.24461(7) 0.28877(6) 0.02248(19) Uani 1 1 d . . . . .
O1 O 0.2092(3) 0.0033(2) 0.19849(19) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.0935(2) 0.1849(2) -0.03365(19) 0.0397(7) Uani 1 1 d . . . . .
O3 O -0.1621(2) 0.1219(2) 0.01646(17) 0.0364(7) Uani 1 1 d . . . . .
N1 N -0.0319(2) 0.3611(2) 0.11952(18) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.1531(3) 0.0852(3) 0.1785(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.0856(3) 0.1978(3) 0.0379(2) 0.0236(8) Uani 1 1 d . . . . .
C3 C -0.0902(3) 0.1185(3) 0.0947(2) 0.0239(8) Uani 1 1 d . . . . .
C4 C -0.1251(3) 0.0398(3) 0.1590(2) 0.0253(8) Uani 1 1 d . . . . .
H4A H -0.184377 -0.024711 0.122295 0.030 Uiso 1 1 calc R . . . .
H4B H -0.048684 0.004980 0.200061 0.030 Uiso 1 1 calc R . . . .
C5 C -0.1855(3) 0.1126(3) 0.2159(2) 0.0216(7) Uani 1 1 d . . . . .
C6 C -0.3093(3) 0.0862(3) 0.2084(2) 0.0281(8) Uani 1 1 d . . . . .
H6 H -0.354080 0.020584 0.169101 0.034 Uiso 1 1 calc R . . . .
C7 C -0.3680(3) 0.1543(3) 0.2577(3) 0.0313(9) Uani 1 1 d . . . . .
H7 H -0.452337 0.135029 0.251857 0.038 Uiso 1 1 calc R . . . .
C8 C -0.3039(4) 0.2502(3) 0.3153(3) 0.0342(9) Uani 1 1 d . . . . .
H8 H -0.344712 0.297345 0.348149 0.041 Uiso 1 1 calc R . . . .
C9 C -0.1811(3) 0.2771(3) 0.3251(2) 0.0279(8) Uani 1 1 d . . . . .
H9 H -0.136115 0.341142 0.366277 0.033 Uiso 1 1 calc R . . . .
C10 C -0.1224(3) 0.2096(3) 0.2740(2) 0.0220(7) Uani 1 1 d . . . . .
C11 C 0.0345(3) 0.4035(3) 0.2851(2) 0.0216(7) Uani 1 1 d . . . . .
H11A H -0.004217 0.436562 0.328931 0.026 Uiso 1 1 calc R . . . .
H11B H 0.121123 0.438076 0.303516 0.026 Uiso 1 1 calc R . . . .
C12 C -0.0401(3) 0.4333(3) 0.1902(2) 0.0203(7) Uani 1 1 d . . . . .
C13 C -0.1141(3) 0.5301(3) 0.1760(3) 0.0270(8) Uani 1 1 d . . . . .
H13 H -0.121414 0.576411 0.226849 0.032 Uiso 1 1 calc R . . . .
C14 C -0.1769(3) 0.5586(3) 0.0872(3) 0.0314(9) Uani 1 1 d . . . . .
H14 H -0.225825 0.626062 0.076279 0.038 Uiso 1 1 calc R . . . .
C15 C -0.1676(3) 0.4875(3) 0.0144(3) 0.0322(9) Uani 1 1 d . . . . .
H15 H -0.209776 0.505337 -0.047342 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0957(3) 0.3897(3) 0.0333(2) 0.0262(8) Uani 1 1 d . . . . .
H16 H -0.090985 0.340335 -0.017038 0.031 Uiso 1 1 calc R . . . .
I2 I 0.15778(2) 0.39980(2) 0.56024(2) 0.02196(6) Uani 1 1 d . . . . .
Fe2 Fe 0.37574(4) 0.30741(4) 0.67177(3) 0.01600(10) Uani 1 1 d . . . . .
S2 S 0.48936(7) 0.40275(7) 0.59865(5) 0.01756(17) Uani 1 1 d . . . . .
O4 O 0.4026(2) 0.5141(2) 0.80112(17) 0.0335(6) Uani 1 1 d . . . . .
O5 O 0.2255(2) 0.1986(2) 0.76622(18) 0.0317(6) Uani 1 1 d . . . . .
O6 O 0.5170(2) 0.1350(2) 0.77487(17) 0.0309(6) Uani 1 1 d . . . . .
N2 N 0.3615(2) 0.1757(2) 0.57442(17) 0.0163(6) Uani 1 1 d . . . . .
C17 C 0.3936(3) 0.4334(3) 0.7516(2) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.2828(3) 0.2384(3) 0.7265(2) 0.0214(7) Uani 1 1 d . . . . .
C19 C 0.5216(3) 0.2334(3) 0.7529(2) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.6483(3) 0.3036(3) 0.7892(2) 0.0255(8) Uani 1 1 d . . . . .
H20A H 0.635316 0.384441 0.809876 0.031 Uiso 1 1 calc R . . . .
H20B H 0.706381 0.267081 0.842837 0.031 Uiso 1 1 calc R . . . .
C21 C 0.7064(3) 0.3072(3) 0.7154(2) 0.0200(7) Uani 1 1 d . . . . .
C22 C 0.8290(3) 0.2707(3) 0.7339(3) 0.0276(8) Uani 1 1 d . . . . .
H22 H 0.872439 0.241385 0.791775 0.033 Uiso 1 1 calc R . . . .
C23 C 0.8883(3) 0.2759(3) 0.6707(3) 0.0322(9) Uani 1 1 d . . . . .
H23 H 0.970764 0.248344 0.684726 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8287(3) 0.3211(3) 0.5868(3) 0.0320(9) Uani 1 1 d . . . . .
H24 H 0.870577 0.326289 0.543797 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7064(3) 0.3588(3) 0.5662(2) 0.0248(8) Uani 1 1 d . . . . .
H25 H 0.664697 0.390601 0.509092 0.030 Uiso 1 1 calc R . . . .
C26 C 0.6460(3) 0.3498(3) 0.6292(2) 0.0187(7) Uani 1 1 d . . . . .
C27 C 0.4123(3) 0.3236(3) 0.4862(2) 0.0198(7) Uani 1 1 d . . . . .
H27A H 0.334178 0.362333 0.452626 0.024 Uiso 1 1 calc R . . . .
H27B H 0.468494 0.326098 0.449779 0.024 Uiso 1 1 calc R . . . .
C28 C 0.3811(3) 0.1987(3) 0.4955(2) 0.0182(7) Uani 1 1 d . . . . .
C29 C 0.3680(3) 0.1115(3) 0.4248(2) 0.0243(8) Uani 1 1 d . . . . .
H29 H 0.381225 0.130280 0.370163 0.029 Uiso 1 1 calc R . . . .
C30 C 0.3359(3) -0.0021(3) 0.4352(2) 0.0301(9) Uani 1 1 d . . . . .
H30 H 0.325875 -0.062460 0.387794 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3185(3) -0.0262(3) 0.5159(3) 0.0291(9) Uani 1 1 d . . . . .
H31 H 0.297292 -0.103946 0.524854 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3320(3) 0.0633(3) 0.5836(2) 0.0224(7) Uani 1 1 d . . . . .
H32 H 0.320110 0.045159 0.638854 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.41047(10) 0.13597(11) 1.01529(8) 0.0557(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51805(12) 0.34629(12) 0.96941(8) 0.0611(3) Uani 1 1 d . . . . .
C33 C 0.5430(4) 0.2035(5) 1.0045(4) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.568769 0.155509 0.959149 0.104 Uiso 1 1 calc R . . . .
H33B H 0.612978 0.206434 1.064541 0.104 Uiso 1 1 calc R . . . .
Cl3 Cl 0.0271(10) 0.0192(8) 0.5941(6) 0.0487(19) Uani 0.5 1 d . . P A -1
Cl4 Cl -0.0114(11) -0.0330(9) 0.4012(7) 0.059(2) Uani 0.5 1 d . . P A -1
C34 C -0.0002(7) 0.0776(7) 0.4854(5) 0.0363(19) Uani 0.5 1 d . . P A -1
H34A H -0.079061 0.120393 0.467944 0.044 Uiso 0.5 1 calc R . P A -1
H34B H 0.069697 0.133772 0.490564 0.044 Uiso 0.5 1 calc R . P A -1


_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
I1 Fe1 2.7800(11) . ?
Fe1 S1 2.3317(11) . ?
Fe1 N1 2.029(3) . ?
Fe1 C1 1.785(4) . ?
Fe1 C2 1.780(4) . ?
Fe1 C3 1.954(3) . ?
S1 C10 1.803(3) . ?
S1 C11 1.826(3) . ?
O1 C1 1.143(4) . ?
O2 C2 1.146(4) . ?
O3 C3 1.210(4) . ?
N1 C12 1.359(4) . ?
N1 C16 1.349(4) . ?
C3 C4 1.536(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(5) . ?
C5 C6 1.395(4) . ?
C5 C10 1.394(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.488(4) . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
I2 Fe2 2.7579(11) . ?
Fe2 S2 2.2999(11) . ?
Fe2 N2 2.024(3) . ?
Fe2 C17 1.797(4) . ?
Fe2 C18 1.774(4) . ?
Fe2 C19 1.948(3) . ?
S2 C26 1.801(3) . ?
S2 C27 1.824(3) . ?
O4 C17 1.140(4) . ?
O5 C18 1.149(4) . ?
O6 C19 1.206(4) . ?
N2 C28 1.362(4) . ?
N2 C32 1.354(4) . ?
C19 C20 1.537(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(5) . ?
C21 C22 1.397(4) . ?
C21 C26 1.401(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(4) . ?
C28 C29 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
Cl1 C33 1.744(5) . ?
Cl2 C33 1.757(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl3 C34 1.787(11) . ?
Cl4 C34 1.727(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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 I1 90.15(4) . . ?
N1 Fe1 I1 93.42(8) . . ?
N1 Fe1 S1 82.95(8) . . ?
C1 Fe1 I1 86.30(11) . . ?
C1 Fe1 S1 93.47(12) . . ?
C1 Fe1 N1 176.41(14) . . ?
C1 Fe1 C3 90.55(15) . . ?
C2 Fe1 I1 89.05(11) . . ?
C2 Fe1 S1 177.02(11) . . ?
C2 Fe1 N1 94.23(14) . . ?
C2 Fe1 C1 89.35(16) . . ?
C2 Fe1 C3 88.98(15) . . ?
C3 Fe1 I1 176.30(10) . . ?
C3 Fe1 S1 91.98(11) . . ?
C3 Fe1 N1 89.85(13) . . ?
C10 S1 Fe1 109.14(12) . . ?
C10 S1 C11 99.95(15) . . ?
C11 S1 Fe1 94.11(11) . . ?
C12 N1 Fe1 119.5(2) . . ?
C16 N1 Fe1 123.3(2) . . ?
C16 N1 C12 117.1(3) . . ?
O1 C1 Fe1 179.5(4) . . ?
O2 C2 Fe1 177.3(3) . . ?
O3 C3 Fe1 123.7(3) . . ?
O3 C3 C4 119.1(3) . . ?
C4 C3 Fe1 117.2(2) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C6 C5 C4 120.0(3) . . ?
C10 C5 C4 121.8(3) . . ?
C10 C5 C6 118.2(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 S1 119.8(3) . . ?
C5 C10 C9 120.8(3) . . ?
C9 C10 S1 119.3(3) . . ?
S1 C11 H11A 109.7 . . ?
S1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 S1 109.9(2) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N1 C12 C11 116.7(3) . . ?
N1 C12 C13 122.4(3) . . ?
C13 C12 C11 120.9(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 123.3(3) . . ?
N1 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
S2 Fe2 I2 90.26(3) . . ?
N2 Fe2 I2 91.14(8) . . ?
N2 Fe2 S2 83.70(8) . . ?
C17 Fe2 I2 87.55(10) . . ?
C17 Fe2 S2 90.91(11) . . ?
C17 Fe2 N2 174.45(13) . . ?
C17 Fe2 C19 93.66(14) . . ?
C18 Fe2 I2 87.37(11) . . ?
C18 Fe2 S2 177.45(11) . . ?
C18 Fe2 N2 97.27(13) . . ?
C18 Fe2 C17 88.06(15) . . ?
C18 Fe2 C19 88.46(14) . . ?
C19 Fe2 I2 175.62(10) . . ?
C19 Fe2 S2 93.94(10) . . ?
C19 Fe2 N2 88.05(12) . . ?
C26 S2 Fe2 110.87(11) . . ?
C26 S2 C27 101.09(15) . . ?
C27 S2 Fe2 95.53(11) . . ?
C28 N2 Fe2 119.9(2) . . ?
C32 N2 Fe2 122.7(2) . . ?
C32 N2 C28 117.4(3) . . ?
O4 C17 Fe2 178.6(3) . . ?
O5 C18 Fe2 175.9(3) . . ?
O6 C19 Fe2 122.9(2) . . ?
O6 C19 C20 118.9(3) . . ?
C20 C19 Fe2 118.2(2) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.0(3) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 C26 117.1(3) . . ?
C26 C21 C20 123.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 S2 121.1(3) . . ?
C25 C26 S2 117.3(3) . . ?
C25 C26 C21 121.5(3) . . ?
S2 C27 H27A 109.4 . . ?
S2 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 S2 111.3(2) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
N2 C28 C27 116.6(3) . . ?
N2 C28 C29 122.1(3) . . ?
C29 C28 C27 121.2(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
N2 C32 C31 122.7(3) . . ?
N2 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
Cl1 C33 Cl2 113.2(3) . . ?
Cl1 C33 H33A 108.9 . . ?
Cl1 C33 H33B 108.9 . . ?
Cl2 C33 H33A 108.9 . . ?
Cl2 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
Cl3 C34 H34A 109.5 . . ?
Cl3 C34 H34B 109.5 . . ?
Cl4 C34 Cl3 110.7(7) . . ?
Cl4 C34 H34A 109.5 . . ?
Cl4 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?

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 S1 C10 C5 39.9(3) . . . . ?
Fe1 S1 C10 C9 -143.5(2) . . . . ?
Fe1 S1 C11 C12 40.8(2) . . . . ?
Fe1 N1 C12 C11 5.1(4) . . . . ?
Fe1 N1 C12 C13 -174.7(2) . . . . ?
Fe1 N1 C16 C15 176.9(3) . . . . ?
Fe1 C3 C4 C5 81.5(3) . . . . ?
S1 C11 C12 N1 -34.7(4) . . . . ?
S1 C11 C12 C13 145.1(3) . . . . ?
O3 C3 C4 C5 -95.8(4) . . . . ?
N1 C12 C13 C14 -3.5(5) . . . . ?
C3 C4 C5 C6 118.2(3) . . . . ?
C3 C4 C5 C10 -59.4(4) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C4 C5 C10 S1 -4.4(4) . . . . ?
C4 C5 C10 C9 179.0(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C5 C10 S1 178.0(2) . . . . ?
C6 C5 C10 C9 1.4(5) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C10 2.3(5) . . . . ?
C8 C9 C10 S1 -179.1(3) . . . . ?
C8 C9 C10 C5 -2.5(5) . . . . ?
C10 S1 C11 C12 -69.4(3) . . . . ?
C10 C5 C6 C7 -0.2(5) . . . . ?
C11 S1 C10 C5 137.8(3) . . . . ?
C11 S1 C10 C9 -45.6(3) . . . . ?
C11 C12 C13 C14 176.7(3) . . . . ?
C12 N1 C16 C15 -0.1(5) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 N1 -1.2(5) . . . . ?
C16 N1 C12 C11 -177.8(3) . . . . ?
C16 N1 C12 C13 2.4(5) . . . . ?
Fe2 S2 C26 C21 -29.9(3) . . . . ?
Fe2 S2 C26 C25 153.5(2) . . . . ?
Fe2 S2 C27 C28 -35.6(2) . . . . ?
Fe2 N2 C28 C27 -0.1(4) . . . . ?
Fe2 N2 C28 C29 -177.7(2) . . . . ?
Fe2 N2 C32 C31 178.0(2) . . . . ?
Fe2 C19 C20 C21 -76.2(3) . . . . ?
S2 C27 C28 N2 27.4(3) . . . . ?
S2 C27 C28 C29 -155.0(2) . . . . ?
O6 C19 C20 C21 103.0(4) . . . . ?
N2 C28 C29 C30 -0.8(5) . . . . ?
C19 C20 C21 C22 -125.8(3) . . . . ?
C19 C20 C21 C26 56.7(4) . . . . ?
C20 C21 C22 C23 -177.7(3) . . . . ?
C20 C21 C26 S2 -0.9(4) . . . . ?
C20 C21 C26 C25 175.5(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C22 C21 C26 S2 -178.5(2) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 S2 178.9(3) . . . . ?
C24 C25 C26 C21 2.3(5) . . . . ?
C26 S2 C27 C28 76.9(3) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C27 S2 C26 C21 -130.3(3) . . . . ?
C27 S2 C26 C25 53.1(3) . . . . ?
C27 C28 C29 C30 -178.3(3) . . . . ?
C28 N2 C32 C31 -1.6(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 N2 0.3(5) . . . . ?
C32 N2 C28 C27 179.4(3) . . . . ?
C32 N2 C28 C29 1.8(4) . . . . ?

_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_Complex8
_database_code_depnum_ccdc_archive 'CCDC 2251685'
loop_
_audit_author_name
_audit_author_address
'Zhenqing Zhang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 Cl Fe N O2.50 S2'
_chemical_formula_weight         520.85

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.12553(12)
_cell_length_b                   13.2404(2)
_cell_length_c                   15.39003(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.3340(10)
_cell_angle_gamma                90
_cell_volume                     2253.21(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19915
_cell_measurement_theta_min      2.0280
_cell_measurement_theta_max      34.6190

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39412
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         34.748
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9022
_reflns_number_gt                7741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    SHELXS-2014
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+2.3578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9022
_refine_ls_number_parameters     310
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33304(2) 0.19564(2) 0.27120(2) 0.01337(6) Uani 1 1 d . . . . .
S1 S 0.28090(4) 0.26462(3) 0.39344(3) 0.01623(8) Uani 1 1 d . . . . .
S2 S 0.36638(4) 0.10289(3) 0.15332(3) 0.01667(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53833(4) 0.22207(4) 0.33905(3) 0.02045(9) Uani 1 1 d . . . . .
N1 N 0.33298(12) 0.06441(12) 0.33602(9) 0.0151(3) Uani 1 1 d . . . . .
O1 O 0.33470(16) 0.37841(12) 0.16788(9) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.11907(12) 0.15646(14) 0.15725(9) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.33487(16) 0.30746(14) 0.21070(11) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.16255(15) 0.18352(15) 0.23003(11) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.51989(15) 0.08626(14) 0.13458(11) 0.0163(3) Uani 1 1 d . . . . .
C4 C 0.07588(16) 0.20939(15) 0.29614(13) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.12194(16) 0.24383(14) 0.37815(12) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.33443(16) 0.06350(15) 0.42393(11) 0.0189(3) Uani 1 1 d . . . . .
C7 C 0.75317(16) 0.05183(14) 0.08948(12) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.34066(15) -0.02457(14) 0.29357(11) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.35343(16) -0.11574(15) 0.33785(13) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.360708 -0.175731 0.307435 0.025 Uiso 1 1 calc R U . . .
C10 C 0.87711(17) 0.02751(17) 0.06370(15) 0.0270(4) Uani 1 1 d . . . . .
H10A H 0.870001 0.006906 0.003542 0.041 Uiso 1 1 calc R U . . .
H10B H 0.912497 -0.026182 0.099848 0.041 Uiso 1 1 calc R U . . .
H10C H 0.927577 0.086360 0.071318 0.041 Uiso 1 1 calc R U . . .
C11 C 0.54836(16) 0.11164(14) 0.05132(11) 0.0180(3) Uani 1 1 d . . . . .
H11 H 0.489791 0.139110 0.010287 0.022 Uiso 1 1 calc R U . . .
C12 C 0.72328(17) 0.02841(15) 0.17246(12) 0.0219(3) Uani 1 1 d . . . . .
H12 H 0.781511 -0.000266 0.213059 0.026 Uiso 1 1 calc R U . . .
C13 C 0.32893(17) -0.02064(15) 0.19559(11) 0.0200(3) Uani 1 1 d . . . . .
H13A H 0.246559 -0.037709 0.173070 0.024 Uiso 1 1 calc R U . . .
H13B H 0.381930 -0.071006 0.174422 0.024 Uiso 1 1 calc R U . . .
C14 C 0.32846(19) 0.16346(15) 0.46867(11) 0.0228(4) Uani 1 1 d . . . . .
H14A H 0.407570 0.179456 0.498488 0.027 Uiso 1 1 calc R U . . .
H14B H 0.272296 0.158702 0.512436 0.027 Uiso 1 1 calc R U . . .
C15 C 0.35522(17) -0.11640(16) 0.42807(13) 0.0236(4) Uani 1 1 d . . . . .
H15 H 0.363102 -0.176874 0.458916 0.028 Uiso 1 1 calc R U . . .
C16 C 0.66534(16) 0.09544(15) 0.03023(12) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.684977 0.114253 -0.024690 0.024 Uiso 1 1 calc R U . . .
C17 C 0.60817(16) 0.04692(16) 0.19616(12) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.590537 0.033100 0.252635 0.026 Uiso 1 1 calc R U . . .
C19 C 0.34510(18) -0.02572(16) 0.47169(12) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.345446 -0.024609 0.532138 0.029 Uiso 1 1 calc R U . . .
C20 C -0.04905(18) 0.19683(19) 0.27767(17) 0.0333(5) Uani 1 1 d . . . . .
H20 H -0.081515 0.175075 0.222574 0.040 Uiso 1 1 calc R U . . .
C21 C 0.04735(19) 0.26471(17) 0.44315(15) 0.0277(4) Uani 1 1 d . . . . .
H21 H 0.079273 0.288390 0.497757 0.033 Uiso 1 1 calc R U . . .
C22 C -0.0762(2) 0.2489(2) 0.42360(19) 0.0404(6) Uani 1 1 d . . . . .
H22 H -0.127323 0.260201 0.466498 0.049 Uiso 1 1 calc R U . . .
C23 C -0.1246(2) 0.2168(2) 0.3415(2) 0.0446(7) Uani 1 1 d . . . . .
H23 H -0.207769 0.208605 0.329106 0.053 Uiso 1 1 calc R U . . .
O3 O 0.9694(3) -0.0067(3) 0.5229(3) 0.0324(8) Uani 0.5 1 d D U P A -1
C24 C 1.0474(4) 0.0355(4) 0.5926(3) 0.0325(10) Uani 0.5 1 d D U P A -1
H24A H 1.087603 0.094597 0.572374 0.039 Uiso 0.5 1 calc R U P A -1
H24B H 1.108618 -0.013409 0.613819 0.039 Uiso 0.5 1 calc R U P A -1
C25 C 0.9732(4) 0.0645(4) 0.6652(3) 0.0384(11) Uani 0.5 1 d D U P A -1
H25A H 0.919664 0.118794 0.645930 0.058 Uiso 0.5 1 calc R U P A -1
H25B H 1.026155 0.085729 0.715354 0.058 Uiso 0.5 1 calc R U P A -1
H25C H 0.926785 0.007321 0.680446 0.058 Uiso 0.5 1 calc R U P A -1
C26 C 1.0332(5) -0.0297(5) 0.4508(4) 0.0337(12) Uani 0.5 1 d D U P A -1
H26A H 1.097207 -0.077553 0.468495 0.040 Uiso 0.5 1 calc R U P A -1
H26B H 1.069737 0.031245 0.430601 0.040 Uiso 0.5 1 calc R U P A -1
C27 C 0.9480(6) -0.0739(5) 0.3781(4) 0.0403(13) Uani 0.5 1 d D U P A -1
H27A H 0.916351 -0.136639 0.396994 0.060 Uiso 0.5 1 calc R U P A -1
H27B H 0.990698 -0.085667 0.328092 0.060 Uiso 0.5 1 calc R U P A -1
H27C H 0.882685 -0.027671 0.362649 0.060 Uiso 0.5 1 calc R U P A -1


_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 C1 1.7501(19) . ?
Fe1 C2 1.9391(16) . ?
Fe1 N1 2.0036(15) . ?
Fe1 S1 2.2251(5) . ?
Fe1 S2 2.2551(5) . ?
Fe1 Cl1 2.4296(5) . ?
S1 C5 1.7797(18) . ?
S1 C14 1.8110(19) . ?
S2 C3 1.7769(17) . ?
S2 C13 1.825(2) . ?
N1 C6 1.351(2) . ?
N1 C8 1.354(2) . ?
O1 C1 1.147(2) . ?
O2 C2 1.224(2) . ?
C2 C4 1.516(2) . ?
C3 C17 1.389(2) . ?
C3 C11 1.395(2) . ?
C4 C5 1.386(3) . ?
C4 C20 1.398(3) . ?
C5 C21 1.396(3) . ?
C6 C19 1.389(3) . ?
C6 C14 1.497(3) . ?
C7 C16 1.387(3) . ?
C7 C12 1.390(3) . ?
C7 C10 1.511(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.500(2) . ?
C9 C15 1.386(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.392(2) . ?
C11 H11 0.9300 . ?
C12 C17 1.392(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.386(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C20 C23 1.386(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
O3 C26 1.415(6) . ?
O3 C24 1.417(6) . ?
C24 C25 1.510(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.503(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C1 Fe1 C2 87.97(8) . . ?
C1 Fe1 N1 177.55(7) . . ?
C2 Fe1 N1 92.11(7) . . ?
C1 Fe1 S1 97.01(6) . . ?
C2 Fe1 S1 88.47(5) . . ?
N1 Fe1 S1 85.44(4) . . ?
C1 Fe1 S2 91.16(6) . . ?
C2 Fe1 S2 86.20(5) . . ?
N1 Fe1 S2 86.41(4) . . ?
S1 Fe1 S2 170.09(2) . . ?
C1 Fe1 Cl1 92.36(6) . . ?
C2 Fe1 Cl1 172.59(5) . . ?
N1 Fe1 Cl1 87.87(4) . . ?
S1 Fe1 Cl1 84.138(17) . . ?
S2 Fe1 Cl1 101.186(17) . . ?
C5 S1 C14 100.72(9) . . ?
C5 S1 Fe1 99.94(6) . . ?
C14 S1 Fe1 98.74(6) . . ?
C3 S2 C13 102.01(9) . . ?
C3 S2 Fe1 116.38(6) . . ?
C13 S2 Fe1 97.87(6) . . ?
C6 N1 C8 118.73(16) . . ?
C6 N1 Fe1 120.38(13) . . ?
C8 N1 Fe1 120.71(11) . . ?
O1 C1 Fe1 177.08(16) . . ?
O2 C2 C4 117.64(15) . . ?
O2 C2 Fe1 126.65(13) . . ?
C4 C2 Fe1 115.70(12) . . ?
C17 C3 C11 120.14(15) . . ?
C17 C3 S2 123.76(13) . . ?
C11 C3 S2 116.05(13) . . ?
C5 C4 C20 118.94(18) . . ?
C5 C4 C2 119.13(15) . . ?
C20 C4 C2 121.91(18) . . ?
C4 C5 C21 121.90(18) . . ?
C4 C5 S1 115.69(13) . . ?
C21 C5 S1 122.36(15) . . ?
N1 C6 C19 121.88(17) . . ?
N1 C6 C14 117.16(16) . . ?
C19 C6 C14 120.92(16) . . ?
C16 C7 C12 118.32(16) . . ?
C16 C7 C10 120.88(17) . . ?
C12 C7 C10 120.77(18) . . ?
N1 C8 C9 121.94(16) . . ?
N1 C8 C13 116.85(16) . . ?
C9 C8 C13 121.16(17) . . ?
C8 C9 C15 119.17(18) . . ?
C8 C9 H9 120.4 . . ?
C15 C9 H9 120.4 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C3 119.34(16) . . ?
C16 C11 H11 120.3 . . ?
C3 C11 H11 120.3 . . ?
C7 C12 C17 121.47(17) . . ?
C7 C12 H12 119.3 . . ?
C17 C12 H12 119.3 . . ?
C8 C13 S2 113.04(13) . . ?
C8 C13 H13A 109.0 . . ?
S2 C13 H13A 109.0 . . ?
C8 C13 H13B 109.0 . . ?
S2 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C6 C14 S1 112.62(12) . . ?
C6 C14 H14A 109.1 . . ?
S1 C14 H14A 109.1 . . ?
C6 C14 H14B 109.1 . . ?
S1 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C19 C15 C9 119.11(18) . . ?
C19 C15 H15 120.4 . . ?
C9 C15 H15 120.4 . . ?
C7 C16 C11 121.32(16) . . ?
C7 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C3 C17 C12 119.29(16) . . ?
C3 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
C15 C19 C6 119.14(17) . . ?
C15 C19 H19 120.4 . . ?
C6 C19 H19 120.4 . . ?
C23 C20 C4 120.0(2) . . ?
C23 C20 H20 120.0 . . ?
C4 C20 H20 120.0 . . ?
C22 C21 C5 117.8(2) . . ?
C22 C21 H21 121.1 . . ?
C5 C21 H21 121.1 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C20 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C20 C23 H23 120.0 . . ?
C26 O3 C24 111.1(3) . . ?
O3 C24 C25 108.7(4) . . ?
O3 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O3 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C27 109.8(4) . . ?
O3 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
O3 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_r20181210a
_database_code_depnum_ccdc_archive 'CCDC 2251683'
loop_
_audit_author_name
_audit_author_address
'Zhenqing Zhang'
;Nankai University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Fe I N O2 S'
_chemical_formula_sum            'C15 H12 Fe I N O2 S'
_chemical_formula_weight         453.07
_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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.475(2)
_cell_length_b                   11.290(2)
_cell_length_c                   12.225(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90
_cell_volume                     1583.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    4750
_cell_measurement_theta_min      2.4072
_cell_measurement_theta_max      28.0026
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18264
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.883
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3250
_reflns_number_total             3756
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.081
_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)+(0.0607P)²+0.1782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13)
;
_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
I1 I 0.38174(3) 0.14123(3) 0.37977(2) 0.03213(12) Uani 1 1 d . . . . .
Fe1 Fe 0.56598(5) 0.23878(5) 0.27856(5) 0.02326(16) Uani 1 1 d . . . . .
S1 S 0.68771(10) 0.11569(10) 0.37332(9) 0.0273(2) Uani 1 1 d . . . . .
O1 O 0.5383(4) 0.0710(4) 0.1003(3) 0.0605(12) Uani 1 1 d . . . . .
O2 O 0.4075(3) 0.3958(3) 0.1666(3) 0.0396(8) Uani 1 1 d . . . . .
N1 N 0.6083(3) 0.3554(3) 0.4005(3) 0.0221(7) Uani 1 1 d . . . . .
C1 C 0.5465(5) 0.1335(4) 0.1695(4) 0.0384(12) Uani 1 1 d . . . . .
C2 C 0.4675(5) 0.3401(4) 0.2066(4) 0.0337(11) Uani 1 1 d . . . . .
C3 C 0.6004(4) 0.4748(4) 0.3874(4) 0.0268(9) Uani 1 1 d . . . . .
H3 H 0.564471 0.504792 0.322381 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6427(4) 0.5547(4) 0.4651(4) 0.0307(10) Uani 1 1 d . . . . .
H4 H 0.635878 0.637537 0.453185 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6945(4) 0.5118(4) 0.5593(4) 0.0359(11) Uani 1 1 d . . . . .
H5 H 0.724501 0.564697 0.613430 0.043 Uiso 1 1 calc R . . . .
C6 C 0.7024(4) 0.3918(5) 0.5744(4) 0.0320(10) Uani 1 1 d . . . . .
H6 H 0.737490 0.360927 0.639521 0.038 Uiso 1 1 calc R . . . .
C7 C 0.6592(3) 0.3156(4) 0.4943(3) 0.0232(8) Uani 1 1 d . . . . .
C8 C 0.6678(4) 0.1833(4) 0.5064(3) 0.0271(9) Uani 1 1 d . . . . .
H8A H 0.595838 0.152305 0.539147 0.033 Uiso 1 1 calc R . . . .
H8B H 0.734484 0.163082 0.555667 0.033 Uiso 1 1 calc R . . . .
C9 C 0.8250(4) 0.1793(4) 0.3378(4) 0.0288(10) Uani 1 1 d . . . . .
C10 C 0.9278(4) 0.1402(4) 0.3890(4) 0.0351(11) Uani 1 1 d . . . . .
H10 H 0.926240 0.078832 0.442184 0.042 Uiso 1 1 calc R . . . .
C11 C 1.0325(4) 0.1923(5) 0.3610(4) 0.0434(13) Uani 1 1 d . . . . .
H11 H 1.103580 0.167411 0.395098 0.052 Uiso 1 1 calc R . . . .
C12 C 1.0320(4) 0.2818(5) 0.2821(4) 0.0414(13) Uani 1 1 d . . . . .
H12 H 1.103063 0.319681 0.264359 0.050 Uiso 1 1 calc R . . . .
C13 C 0.9297(4) 0.3160(5) 0.2297(4) 0.0360(11) Uani 1 1 d . . . . .
H13 H 0.932019 0.374280 0.173745 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8224(4) 0.2662(4) 0.2574(4) 0.0265(9) Uani 1 1 d . . . . .
C15 C 0.7093(4) 0.3044(4) 0.2014(4) 0.0282(9) Uani 1 1 d . . . . .
H15A H 0.708310 0.276524 0.124639 0.034 Uiso 1 1 calc R . . . .
H15B H 0.705292 0.392024 0.200464 0.034 Uiso 1 1 calc R . . . .


_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
I1 Fe1 2.7079(9) . ?
Fe1 S1 2.2696(13) . ?
Fe1 N1 2.039(3) . ?
Fe1 C1 1.796(6) . ?
Fe1 C2 1.820(6) . ?
Fe1 C15 2.053(4) . ?
S1 C8 1.816(4) . ?
S1 C9 1.793(5) . ?
O1 C1 1.105(6) . ?
O2 C2 1.046(6) . ?
N1 C3 1.360(5) . ?
N1 C7 1.352(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 C8 1.504(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.395(7) . ?
C9 C14 1.389(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(6) . ?
C14 C15 1.517(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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 I1 89.75(4) . . ?
N1 Fe1 I1 95.95(10) . . ?
N1 Fe1 S1 83.60(10) . . ?
N1 Fe1 C15 85.59(16) . . ?
C1 Fe1 I1 89.12(18) . . ?
C1 Fe1 S1 92.21(17) . . ?
C1 Fe1 N1 173.4(2) . . ?
C1 Fe1 C2 89.5(2) . . ?
C1 Fe1 C15 89.2(2) . . ?
C2 Fe1 I1 89.65(15) . . ?
C2 Fe1 S1 178.17(15) . . ?
C2 Fe1 N1 94.75(17) . . ?
C2 Fe1 C15 92.6(2) . . ?
C15 Fe1 I1 177.13(13) . . ?
C15 Fe1 S1 88.02(13) . . ?
C8 S1 Fe1 96.38(15) . . ?
C9 S1 Fe1 99.51(16) . . ?
C9 S1 C8 100.2(2) . . ?
C3 N1 Fe1 122.6(3) . . ?
C7 N1 Fe1 119.8(3) . . ?
C7 N1 C3 117.1(4) . . ?
O1 C1 Fe1 177.0(5) . . ?
O2 C2 Fe1 177.2(5) . . ?
N1 C3 H3 118.6 . . ?
N1 C3 C4 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
N1 C7 C6 122.3(4) . . ?
N1 C7 C8 116.0(4) . . ?
C6 C7 C8 121.7(4) . . ?
S1 C8 H8A 109.7 . . ?
S1 C8 H8B 109.7 . . ?
C7 C8 S1 109.8(3) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 S1 120.2(4) . . ?
C14 C9 S1 116.7(3) . . ?
C14 C9 C10 123.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 116.8(4) . . ?
C9 C14 C15 121.6(4) . . ?
C13 C14 C15 121.6(4) . . ?
Fe1 C15 H15A 109.2 . . ?
Fe1 C15 H15B 109.2 . . ?
C14 C15 Fe1 112.1(3) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?

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 C8 C7 -38.2(3) . . . . ?
Fe1 S1 C9 C10 172.2(4) . . . . ?
Fe1 S1 C9 C14 -8.6(4) . . . . ?
Fe1 N1 C3 C4 -171.7(3) . . . . ?
Fe1 N1 C7 C6 172.1(3) . . . . ?
Fe1 N1 C7 C8 -7.1(5) . . . . ?
S1 C9 C10 C11 -179.0(4) . . . . ?
S1 C9 C14 C13 180.0(3) . . . . ?
S1 C9 C14 C15 -0.7(6) . . . . ?
N1 C3 C4 C5 -0.1(7) . . . . ?
N1 C7 C8 S1 33.0(4) . . . . ?
C3 N1 C7 C6 -0.3(6) . . . . ?
C3 N1 C7 C8 -179.4(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C6 C7 N1 -0.2(7) . . . . ?
C5 C6 C7 C8 178.9(4) . . . . ?
C6 C7 C8 S1 -146.1(4) . . . . ?
C7 N1 C3 C4 0.5(6) . . . . ?
C8 S1 C9 C10 73.9(4) . . . . ?
C8 S1 C9 C14 -106.9(4) . . . . ?
C9 S1 C8 C7 62.7(3) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C9 C14 C15 Fe1 11.3(5) . . . . ?
C10 C9 C14 C13 -0.9(7) . . . . ?
C10 C9 C14 C15 178.4(4) . . . . ?
C10 C11 C12 C13 -2.1(8) . . . . ?
C11 C12 C13 C14 3.1(8) . . . . ?
C12 C13 C14 C9 -1.6(7) . . . . ?
C12 C13 C14 C15 179.1(4) . . . . ?
C13 C14 C15 Fe1 -169.5(4) . . . . ?
C14 C9 C10 C11 1.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
