# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2167104'
loop_
_audit_author_name
_audit_author_address
'Li-Cheng Song'
;Nankai University
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-10-05 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            'C15 H10 Fe I N O3 S'
_chemical_formula_weight         467.05

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'

_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                   8.2779(17)
_cell_length_b                   8.2797(17)
_cell_length_c                   13.137(3)
_cell_angle_alpha                91.00(3)
_cell_angle_beta                 94.52(3)
_cell_angle_gamma                119.13(3)
_cell_volume                     782.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2859
_cell_measurement_theta_min      2.8221
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.079
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            9225
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         27.852
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3661
_reflns_number_gt                2751
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)] 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         3661
_refine_ls_number_parameters     199
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_restrained_S_all      0.775
_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
I1 I 0.78487(4) 0.65608(4) 0.94835(2) 0.01765(11) Uani 1 1 d . . . . .
Fe1 Fe 0.64474(9) 0.65975(9) 0.75437(5) 0.01144(17) Uani 1 1 d . . . . .
S1 S 0.90003(16) 0.93134(16) 0.73322(9) 0.0151(3) Uani 1 1 d . . . . .
O1 O 0.8248(5) 0.4581(5) 0.6836(3) 0.0306(10) Uani 1 1 d . . . . .
O2 O 0.3083(5) 0.3083(5) 0.7700(3) 0.0314(10) Uani 1 1 d . . . . .
O3 O 0.3881(5) 0.5635(5) 0.5766(3) 0.0270(9) Uani 1 1 d . . . . .
N1 N 0.5431(5) 0.8189(5) 0.8073(3) 0.0149(9) Uani 1 1 d . . . . .
C1 C 0.7507(7) 0.5366(7) 0.7097(4) 0.0192(11) Uani 1 1 d . U . . .
C2 C 0.4390(7) 0.4457(7) 0.7661(4) 0.0182(11) Uani 1 1 d . U . . .
C5 C 0.3619(8) 0.7511(8) 0.8230(4) 0.0256(11) Uani 1 1 d . U . . .
H5 H 0.278457 0.623471 0.805497 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2915(8) 0.8569(8) 0.8628(4) 0.0314(12) Uani 1 1 d . U . . .
H6 H 0.163402 0.803348 0.872412 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4130(9) 1.0434(8) 0.8885(4) 0.0324(12) Uani 1 1 d . U . . .
H7 H 0.370018 1.118970 0.918372 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5968(8) 1.1180(8) 0.8701(4) 0.0285(12) Uani 1 1 d . U . . .
H8 H 0.680889 1.246469 0.884416 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6568(7) 1.0022(7) 0.8303(4) 0.0209(10) Uani 1 1 d . U . . .
C4 C 0.8597(7) 1.0779(7) 0.8192(4) 0.0221(11) Uani 1 1 d . U . . .
H4A H 0.926472 1.089865 0.887220 0.027 Uiso 1 1 calc R U . . .
H4B H 0.910614 1.203065 0.792990 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8291(7) 0.9817(7) 0.6122(4) 0.0167(10) Uani 1 1 d . U . . .
C11 C 0.9389(7) 1.1492(7) 0.5682(4) 0.0210(11) Uani 1 1 d . U . . .
H11 H 1.052945 1.241836 0.602879 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8749(7) 1.1749(7) 0.4722(4) 0.0236(11) Uani 1 1 d . U . . .
H12 H 0.945678 1.287907 0.441128 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7125(8) 1.0410(7) 0.4216(4) 0.0268(12) Uani 1 1 d . U . . .
H13 H 0.672980 1.060774 0.355447 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6044(7) 0.8758(7) 0.4661(4) 0.0233(11) Uani 1 1 d . U . . .
H14 H 0.492018 0.782850 0.430059 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6604(7) 0.8468(7) 0.5630(4) 0.0170(10) Uani 1 1 d . U . . .
C3 C 0.5423(7) 0.6739(7) 0.6167(4) 0.0170(10) Uani 1 1 d . 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
I1 Fe1 2.7224(10) . ?
Fe1 C1 1.756(5) . ?
Fe1 C2 1.783(5) . ?
Fe1 C3 1.966(5) . ?
Fe1 N1 2.017(4) . ?
Fe1 S1 2.2556(17) . ?
S1 C10 1.777(5) . ?
S1 C4 1.807(5) . ?
O1 C1 1.152(5) . ?
O2 C2 1.131(6) . ?
O3 C3 1.218(6) . ?
N1 C9 1.352(6) . ?
N1 C5 1.357(6) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C4 1.501(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C15 1.389(7) . ?
C10 C11 1.403(6) . ?
C11 C12 1.390(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C3 1.512(7) . ?

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 89.4(2) . . ?
C1 Fe1 C3 93.6(2) . . ?
C2 Fe1 C3 89.4(2) . . ?
C1 Fe1 N1 175.5(2) . . ?
C2 Fe1 N1 94.9(2) . . ?
C3 Fe1 N1 87.54(17) . . ?
C1 Fe1 S1 90.77(17) . . ?
C2 Fe1 S1 177.66(16) . . ?
C3 Fe1 S1 88.25(16) . . ?
N1 Fe1 S1 84.92(12) . . ?
C1 Fe1 I1 89.22(17) . . ?
C2 Fe1 I1 91.75(16) . . ?
C3 Fe1 I1 176.92(14) . . ?
N1 Fe1 I1 89.52(11) . . ?
S1 Fe1 I1 90.58(6) . . ?
C10 S1 C4 101.5(2) . . ?
C10 S1 Fe1 99.59(18) . . ?
C4 S1 Fe1 98.37(18) . . ?
C9 N1 C5 116.5(4) . . ?
C9 N1 Fe1 120.4(3) . . ?
C5 N1 Fe1 123.1(3) . . ?
O1 C1 Fe1 177.5(5) . . ?
O2 C2 Fe1 177.6(5) . . ?
N1 C5 C6 123.8(5) . . ?
N1 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 118.2(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.2(5) . . ?
N1 C9 C4 117.3(4) . . ?
C8 C9 C4 119.3(5) . . ?
C9 C4 S1 112.0(3) . . ?
C9 C4 H4A 109.2 . . ?
S1 C4 H4A 109.2 . . ?
C9 C4 H4B 109.2 . . ?
S1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C15 C10 C11 121.6(5) . . ?
C15 C10 S1 116.9(4) . . ?
C11 C10 S1 121.6(4) . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 118.8(5) . . ?
C14 C15 C3 121.8(5) . . ?
C10 C15 C3 119.3(4) . . ?
O3 C3 C15 118.9(4) . . ?
O3 C3 Fe1 125.2(4) . . ?
C15 C3 Fe1 115.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C5 C6 -1.8(7) . . . . ?
Fe1 N1 C5 C6 177.4(4) . . . . ?
N1 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 2.3(8) . . . . ?
C6 C7 C8 C9 -2.7(8) . . . . ?
C5 N1 C9 C8 1.4(7) . . . . ?
Fe1 N1 C9 C8 -177.8(4) . . . . ?
C5 N1 C9 C4 176.6(4) . . . . ?
Fe1 N1 C9 C4 -2.6(6) . . . . ?
C7 C8 C9 N1 0.8(8) . . . . ?
C7 C8 C9 C4 -174.3(5) . . . . ?
N1 C9 C4 S1 21.8(5) . . . . ?
C8 C9 C4 S1 -162.8(4) . . . . ?
C10 S1 C4 C9 74.9(4) . . . . ?
Fe1 S1 C4 C9 -26.8(4) . . . . ?
C4 S1 C10 C15 -106.0(4) . . . . ?
Fe1 S1 C10 C15 -5.4(4) . . . . ?
C4 S1 C10 C11 74.4(4) . . . . ?
Fe1 S1 C10 C11 175.0(4) . . . . ?
C15 C10 C11 C12 -1.2(7) . . . . ?
S1 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 1.3(8) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 C10 -2.7(7) . . . . ?
C13 C14 C15 C3 176.6(4) . . . . ?
C11 C10 C15 C14 3.0(7) . . . . ?
S1 C10 C15 C14 -176.6(4) . . . . ?
C11 C10 C15 C3 -176.3(4) . . . . ?
S1 C10 C15 C3 4.1(6) . . . . ?
C14 C15 C3 O3 -5.2(7) . . . . ?
C10 C15 C3 O3 174.1(4) . . . . ?
C14 C15 C3 Fe1 -179.4(4) . . . . ?
C10 C15 C3 Fe1 -0.1(6) . . . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.191


####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2167105'
loop_
_audit_author_name
_audit_author_address
'Li-Cheng Song'
;Nankai University
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-10-05 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            'C16 H12 Fe I N O4 S'
_chemical_formula_weight         497.08

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.7561(2)
_cell_length_b                   12.2662(3)
_cell_length_c                   18.2643(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1737.63(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11865
_cell_measurement_theta_min      2.3340
_cell_measurement_theta_max      31.2450

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.784
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(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            17781
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4507
_reflns_number_gt                4290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.0812P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
I1 I 0.49827(4) 0.63377(2) 0.82890(2) 0.02887(11) Uani 1 1 d . . . . .
Fe1 Fe 0.63464(8) 0.56251(5) 0.70115(4) 0.01960(15) Uani 1 1 d . . . . .
S1 S 0.40673(14) 0.44990(9) 0.68296(6) 0.0232(2) Uani 1 1 d . . . . .
O3 O 0.8749(5) 0.5263(3) 0.5856(2) 0.0314(8) Uani 1 1 d . . . . .
O4 O 0.7191(5) 0.7789(3) 0.6210(2) 0.0293(8) Uani 1 1 d . . . . .
O2 O 0.9335(5) 0.6977(3) 0.7391(2) 0.0362(9) Uani 1 1 d . . . . .
N1 N 0.4884(5) 0.6730(3) 0.6426(2) 0.0199(7) Uani 1 1 d . . . . .
O1 O 0.8298(6) 0.3926(4) 0.7742(3) 0.0494(11) Uani 1 1 d . . . . .
C11 C 0.6042(6) 0.4478(4) 0.5612(3) 0.0225(9) Uani 1 1 d . . . . .
C15 C 0.5232(9) 0.3658(4) 0.4466(3) 0.0372(13) Uani 1 1 d . . . . .
H15 H 0.549297 0.347993 0.398365 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5503(6) 0.7641(4) 0.6097(3) 0.0221(10) Uani 1 1 d . . . . .
C3 C 0.7293(6) 0.5102(4) 0.6085(3) 0.0218(9) Uani 1 1 d . . . . .
C7 C 0.4479(7) 0.8332(4) 0.5671(3) 0.0250(10) Uani 1 1 d . . . . .
H7 H 0.494661 0.895075 0.545352 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2090(7) 0.7159(4) 0.5916(3) 0.0260(10) Uani 1 1 d . . . . .
H9 H 0.093285 0.697968 0.585975 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6446(8) 0.4189(4) 0.4883(3) 0.0294(11) Uani 1 1 d . . . . .
H16 H 0.752041 0.435714 0.468754 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3220(7) 0.3635(4) 0.5471(3) 0.0325(12) Uani 1 1 d . . . . .
H13 H 0.215956 0.344189 0.566996 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3163(6) 0.6514(4) 0.6336(3) 0.0229(10) Uani 1 1 d . . . . .
C8 C 0.2763(7) 0.8076(4) 0.5580(3) 0.0271(10) Uani 1 1 d . . . . .
H8 H 0.205922 0.851750 0.529317 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4441(6) 0.4182(4) 0.5883(3) 0.0239(10) Uani 1 1 d . . . . .
C5 C 0.7962(7) 0.8813(4) 0.5998(3) 0.0316(12) Uani 1 1 d . . . . .
H5A H 0.803660 0.884984 0.547350 0.047 Uiso 1 1 calc R U . . .
H5B H 0.909775 0.886624 0.620394 0.047 Uiso 1 1 calc R U . . .
H5C H 0.726568 0.940423 0.617416 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8146(6) 0.6507(4) 0.7210(3) 0.0250(10) Uani 1 1 d . . . . .
C14 C 0.3634(9) 0.3383(4) 0.4745(3) 0.0380(13) Uani 1 1 d . . . . .
H14 H 0.283320 0.302881 0.444970 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2456(6) 0.5550(4) 0.6732(3) 0.0258(9) Uani 1 1 d . . . . .
H4A H 0.147547 0.526255 0.646506 0.031 Uiso 1 1 calc R U . . .
H4B H 0.205879 0.577359 0.721306 0.031 Uiso 1 1 calc R U . . .
C1 C 0.7505(7) 0.4584(4) 0.7464(3) 0.0286(10) Uani 1 1 d . . . . .


_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 2.7068(7) . ?
Fe1 C1 1.767(5) . ?
Fe1 C2 1.803(5) . ?
Fe1 C3 1.953(5) . ?
Fe1 N1 2.066(4) . ?
Fe1 S1 2.2678(13) . ?
S1 C12 1.795(5) . ?
S1 C4 1.805(5) . ?
O3 C3 1.220(6) . ?
O4 C6 1.338(6) . ?
O4 C5 1.445(6) . ?
O2 C2 1.136(6) . ?
N1 C6 1.356(6) . ?
N1 C10 1.371(6) . ?
O1 C1 1.135(6) . ?
C11 C12 1.385(7) . ?
C11 C16 1.413(7) . ?
C11 C3 1.508(6) . ?
C15 C16 1.375(8) . ?
C15 C14 1.382(9) . ?
C15 H15 0.9300 . ?
C6 C7 1.399(7) . ?
C7 C8 1.378(7) . ?
C7 H7 0.9300 . ?
C9 C10 1.381(7) . ?
C9 C8 1.384(7) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C13 C12 1.383(7) . ?
C13 C14 1.399(8) . ?
C13 H13 0.9300 . ?
C10 C4 1.491(7) . ?
C8 H8 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C14 H14 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 86.9(2) . . ?
C1 Fe1 C3 88.7(2) . . ?
C2 Fe1 C3 94.6(2) . . ?
C1 Fe1 N1 174.7(2) . . ?
C2 Fe1 N1 97.78(19) . . ?
C3 Fe1 N1 88.45(18) . . ?
C1 Fe1 S1 91.42(18) . . ?
C2 Fe1 S1 176.84(16) . . ?
C3 Fe1 S1 88.05(14) . . ?
N1 Fe1 S1 84.01(11) . . ?
C1 Fe1 I1 91.67(17) . . ?
C2 Fe1 I1 86.31(16) . . ?
C3 Fe1 I1 179.06(14) . . ?
N1 Fe1 I1 91.15(11) . . ?
S1 Fe1 I1 91.05(4) . . ?
C12 S1 C4 99.9(2) . . ?
C12 S1 Fe1 98.46(16) . . ?
C4 S1 Fe1 96.84(16) . . ?
C6 O4 C5 118.8(4) . . ?
C6 N1 C10 116.8(4) . . ?
C6 N1 Fe1 125.1(3) . . ?
C10 N1 Fe1 118.1(3) . . ?
C12 C11 C16 118.0(5) . . ?
C12 C11 C3 120.4(4) . . ?
C16 C11 C3 121.6(5) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
O4 C6 N1 113.0(4) . . ?
O4 C6 C7 124.0(4) . . ?
N1 C6 C7 123.0(4) . . ?
O3 C3 C11 118.8(4) . . ?
O3 C3 Fe1 126.3(4) . . ?
C11 C3 Fe1 114.9(3) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C15 C16 C11 119.3(5) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
N1 C10 C9 122.9(5) . . ?
N1 C10 C4 116.9(4) . . ?
C9 C10 C4 120.2(4) . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C13 C12 C11 123.1(5) . . ?
C13 C12 S1 121.2(4) . . ?
C11 C12 S1 115.6(4) . . ?
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 . . ?
O2 C2 Fe1 172.3(5) . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C10 C4 S1 111.1(3) . . ?
C10 C4 H4A 109.4 . . ?
S1 C4 H4A 109.4 . . ?
C10 C4 H4B 109.4 . . ?
S1 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O1 C1 Fe1 177.7(5) . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.122



#===END
