# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 2044503'
loop_
_audit_author_name
_audit_author_address
'Peihua Zhao Peihua Zhao'
;North University of China
China
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H13 Fe2 N O7 S2, 0.5(H2 O)'
_chemical_formula_sum            'C16 H14 Fe2 N O7.50 S2'
_chemical_formula_weight         516.12
_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 0.0180 0.0090 '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 -1.1340 3.1970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3330 0.5570 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   28.3033(7)
_cell_length_b                   10.6482(3)
_cell_length_c                   13.0200(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3923.95(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2290
_cell_measurement_theta_min      4.4450
_shelx_estimated_absorpt_T_max   0.209
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    14.239
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8004
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         4.436
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2343
_reflns_number_total             3401
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2442
_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 O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O7, C15, C16, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H8C(0.5) H8D(0.5)
5.a Riding coordinates:
 O7(H7), O8(H8C,H8D)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe1 Fe -0.19239(3) -0.58237(8) 0.45340(6) 0.0225(2) Uani 1 1 d . . . . .
Fe2 Fe -0.15053(2) -0.75485(8) 0.54603(6) 0.0203(2) Uani 1 1 d . . . . .
S1 S -0.11516(4) -0.62988(15) 0.42906(11) 0.0292(3) Uani 1 1 d . . . . .
S2 S -0.20499(4) -0.78819(13) 0.42039(10) 0.0227(3) Uani 1 1 d . . . . .
O1 O -0.21364(15) -0.4573(4) 0.2571(3) 0.0369(10) Uani 1 1 d . . . . .
O2 O -0.28546(15) -0.5853(4) 0.5527(3) 0.0378(11) Uani 1 1 d . . . . .
O3 O -0.1652(2) -0.3596(5) 0.5701(4) 0.0494(13) Uani 1 1 d . . . . .
O4 O -0.22417(13) -0.8249(4) 0.6931(3) 0.0356(10) Uani 1 1 d . . . . .
O5 O -0.10257(17) -0.6007(4) 0.7003(4) 0.0520(14) Uani 1 1 d . . . . .
O6 O -0.09308(16) -0.9831(5) 0.5797(4) 0.0445(12) Uani 1 1 d . . . . .
O7 O -0.0121(5) -1.4065(8) 0.5628(10) 0.1854(16) Uani 1 1 d . U . . .
H7 H 0.0190 -1.4039 0.5334 0.278 Uiso 1 1 d R . . . .
N1 N -0.12789(14) -0.8282(5) 0.2909(3) 0.0303(12) Uani 1 1 d . . . . .
C1 C -0.20595(18) -0.5059(6) 0.3318(5) 0.0285(14) Uani 1 1 d . . . . .
C2 C -0.25005(19) -0.5821(5) 0.5144(4) 0.0278(13) Uani 1 1 d . . . . .
C3 C -0.1757(2) -0.4424(6) 0.5257(5) 0.0360(16) Uani 1 1 d . . . . .
C4 C -0.19508(18) -0.8003(5) 0.6367(4) 0.0252(13) Uani 1 1 d . . . . .
C5 C -0.12053(18) -0.6615(6) 0.6413(5) 0.0319(14) Uani 1 1 d . . . . .
C6 C -0.11530(19) -0.8964(6) 0.5609(4) 0.0280(14) Uani 1 1 d . . . . .
C7 C -0.17703(19) -0.8226(7) 0.2918(4) 0.0385(16) Uani 1 1 d . . . . .
H7A H -0.1895 -0.9038 0.2666 0.046 Uiso 1 1 calc R . . . .
H7B H -0.1872 -0.7570 0.2427 0.046 Uiso 1 1 calc R . . . .
C8 C -0.1057(2) -0.7125(6) 0.3038(5) 0.0382(16) Uani 1 1 d . . . . .
H8A H -0.1164 -0.6561 0.2480 0.046 Uiso 1 1 calc R . . . .
H8B H -0.0713 -0.7252 0.2947 0.046 Uiso 1 1 calc R . . . .
C9 C -0.10499(19) -0.9420(6) 0.3254(4) 0.0298(14) Uani 1 1 d . . . . .
C10 C -0.0566(2) -0.9485(8) 0.3321(6) 0.0489(19) Uani 1 1 d . . . . .
H10 H -0.0378 -0.8766 0.3182 0.059 Uiso 1 1 calc R . . . .
C11 C -0.0352(2) -1.0634(8) 0.3601(7) 0.069(3) Uani 1 1 d . . . . .
H11 H -0.0017 -1.0671 0.3644 0.083 Uiso 1 1 calc R . . . .
C12 C -0.0611(3) -1.1713(7) 0.3815(6) 0.057(2) Uani 1 1 d . . . . .
C13 C -0.1083(3) -1.1604(7) 0.3728(6) 0.0490(19) Uani 1 1 d . . . . .
H13 H -0.1272 -1.2326 0.3853 0.059 Uiso 1 1 calc R . . . .
C14 C -0.1305(2) -1.0509(7) 0.3470(5) 0.0405(17) Uani 1 1 d . . . . .
H14 H -0.1641 -1.0489 0.3436 0.049 Uiso 1 1 calc R . . . .
C15 C -0.0354(4) -1.2873(8) 0.4150(9) 0.095(2) Uani 1 1 d . U . . .
H15A H -0.0024 -1.2858 0.3894 0.114 Uiso 1 1 calc R . . . .
H15B H -0.0512 -1.3629 0.3873 0.114 Uiso 1 1 calc R . . . .
C16 C -0.0358(4) -1.2904(11) 0.5387(9) 0.0981(12) Uani 1 1 d . U . . .
H16A H -0.0185 -1.2176 0.5675 0.118 Uiso 1 1 calc R . . . .
H16B H -0.0685 -1.2902 0.5655 0.118 Uiso 1 1 calc R . . . .
O8 O 0.0000 -0.5674(16) 0.2500 0.213(9) Uani 1 2 d S T P . .
H8C H 0.0263 -0.5106 0.2539 0.319 Uiso 0.5 1 d R . . . .
H8D H -0.0223 -0.5373 0.2002 0.319 Uiso 0.5 1 d 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
Fe1 Fe2 2.4963(12) . ?
Fe1 S1 2.2659(15) . ?
Fe1 S2 2.2616(17) . ?
Fe1 C1 1.821(6) . ?
Fe1 C2 1.815(6) . ?
Fe1 C3 1.824(7) . ?
Fe2 S1 2.2567(16) . ?
Fe2 S2 2.2755(14) . ?
Fe2 C4 1.793(5) . ?
Fe2 C5 1.802(6) . ?
Fe2 C6 1.817(6) . ?
S1 C8 1.873(6) . ?
S2 C7 1.887(6) . ?
O1 C1 1.122(7) . ?
O2 C2 1.120(7) . ?
O3 C3 1.097(8) . ?
O4 C4 1.134(7) . ?
O5 C5 1.127(7) . ?
O6 C6 1.144(8) . ?
O7 H7 0.9604 . ?
O7 C16 1.440(14) . ?
N1 C7 1.392(6) . ?
N1 C8 1.393(8) . ?
N1 C9 1.445(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.374(9) . ?
C9 C14 1.395(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(11) . ?
C12 C13 1.348(11) . ?
C12 C15 1.499(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(10) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.610(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O8 H8C 0.9601 . ?
O8 H8D 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
S1 Fe1 Fe2 56.32(4) . . ?
S2 Fe1 Fe2 56.89(4) . . ?
S2 Fe1 S1 84.79(6) . . ?
C1 Fe1 Fe2 148.09(19) . . ?
C1 Fe1 S1 100.45(17) . . ?
C1 Fe1 S2 103.6(2) . . ?
C1 Fe1 C3 97.9(3) . . ?
C2 Fe1 Fe2 102.50(18) . . ?
C2 Fe1 S1 158.27(19) . . ?
C2 Fe1 S2 86.72(19) . . ?
C2 Fe1 C1 101.0(2) . . ?
C2 Fe1 C3 90.3(3) . . ?
C3 Fe1 Fe2 103.2(2) . . ?
C3 Fe1 S1 90.3(2) . . ?
C3 Fe1 S2 158.5(2) . . ?
S1 Fe2 Fe1 56.68(4) . . ?
S1 Fe2 S2 84.68(5) . . ?
S2 Fe2 Fe1 56.35(4) . . ?
C4 Fe2 Fe1 100.53(17) . . ?
C4 Fe2 S1 156.22(18) . . ?
C4 Fe2 S2 87.40(17) . . ?
C4 Fe2 C5 91.6(3) . . ?
C4 Fe2 C6 95.3(3) . . ?
C5 Fe2 Fe1 98.64(19) . . ?
C5 Fe2 S1 85.99(19) . . ?
C5 Fe2 S2 154.2(2) . . ?
C5 Fe2 C6 97.2(3) . . ?
C6 Fe2 Fe1 157.23(18) . . ?
C6 Fe2 S1 108.52(18) . . ?
C6 Fe2 S2 108.61(18) . . ?
Fe2 S1 Fe1 67.00(5) . . ?
C8 S1 Fe1 111.4(2) . . ?
C8 S1 Fe2 112.0(2) . . ?
Fe1 S2 Fe2 66.76(5) . . ?
C7 S2 Fe1 106.9(2) . . ?
C7 S2 Fe2 112.57(17) . . ?
C16 O7 H7 108.4 . . ?
C7 N1 C8 114.3(5) . . ?
C7 N1 C9 118.8(5) . . ?
C8 N1 C9 120.1(5) . . ?
O1 C1 Fe1 178.7(6) . . ?
O2 C2 Fe1 178.1(5) . . ?
O3 C3 Fe1 178.7(6) . . ?
O4 C4 Fe2 177.3(5) . . ?
O5 C5 Fe2 178.2(6) . . ?
O6 C6 Fe2 173.7(5) . . ?
S2 C7 H7A 108.3 . . ?
S2 C7 H7B 108.3 . . ?
N1 C7 S2 115.8(4) . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
S1 C8 H8A 108.0 . . ?
S1 C8 H8B 108.0 . . ?
N1 C8 S1 117.1(4) . . ?
N1 C8 H8A 108.0 . . ?
N1 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 N1 120.6(6) . . ?
C10 C9 C14 117.5(6) . . ?
C14 C9 N1 121.8(5) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(7) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(6) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C15 119.0(8) . . ?
C13 C12 C11 115.8(7) . . ?
C13 C12 C15 125.2(8) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.4(7) . . ?
C14 C13 H13 118.3 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(6) . . ?
C13 C14 H14 119.3 . . ?
C12 C15 H15A 110.2 . . ?
C12 C15 H15B 110.2 . . ?
C12 C15 C16 107.7(8) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
O7 C16 C15 103.4(10) . . ?
O7 C16 H16A 111.1 . . ?
O7 C16 H16B 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
H8C O8 H8D 109.5 . . ?

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 N1 -62.1(5) . . . . ?
Fe1 S2 C7 N1 73.8(5) . . . . ?
Fe2 S1 C8 N1 10.8(5) . . . . ?
Fe2 S2 C7 N1 2.5(6) . . . . ?
N1 C9 C10 C11 -176.2(6) . . . . ?
N1 C9 C14 C13 175.5(6) . . . . ?
C7 N1 C8 S1 63.7(6) . . . . ?
C7 N1 C9 C10 -175.7(6) . . . . ?
C7 N1 C9 C14 8.2(8) . . . . ?
C8 N1 C7 S2 -70.9(6) . . . . ?
C8 N1 C9 C10 -26.2(8) . . . . ?
C8 N1 C9 C14 157.7(5) . . . . ?
C9 N1 C7 S2 80.2(6) . . . . ?
C9 N1 C8 S1 -87.0(6) . . . . ?
C9 C10 C11 C12 -0.2(12) . . . . ?
C10 C9 C14 C13 -0.7(9) . . . . ?
C10 C11 C12 C13 0.8(12) . . . . ?
C10 C11 C12 C15 -177.3(8) . . . . ?
C11 C12 C13 C14 -1.4(12) . . . . ?
C11 C12 C15 C16 95.1(10) . . . . ?
C12 C13 C14 C9 1.4(11) . . . . ?
C12 C15 C16 O7 177.9(9) . . . . ?
C13 C12 C15 C16 -82.9(11) . . . . ?
C14 C9 C10 C11 0.1(10) . . . . ?
C15 C12 C13 C14 176.6(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

