# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1847707'
loop_
_audit_author_name
_audit_author_address
'Zhong Wei'
;Jiaxing University
China
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H10 Fe2 N2 O10 S2), C H2 Cl2'
_chemical_formula_sum            'C49 H22 Cl2 Fe4 N4 O20 S4'
_chemical_formula_weight         1409.24
_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'
Cl Cl 0.1484 0.1585 '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                   17.687(4)
_cell_length_b                   16.553(4)
_cell_length_c                   18.948(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.001(3)
_cell_angle_gamma                90
_cell_volume                     5547(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.878
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51779
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                8328
_reflns_number_total             13688
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.56A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.56A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1276
_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:
 C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C10(H10), C34(H34), C23(H23), C11(H11), C21(H21), C45(H45),
 C39(H39), C24(H24), C15(H15), C40(H40), C22(H22), C17(H17), C42(H42), C41(H41),
  C46(H46), C47(H47), C18(H18), C48(H48), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.16341(3) 0.81808(3) 0.11284(2) 0.04155(13) Uani 1 1 d . . . . .
Fe4 Fe 0.59255(3) 0.84241(3) 0.99140(2) 0.03877(13) Uani 1 1 d . . . . .
Fe3 Fe 0.69137(3) 0.81672(3) 0.90285(2) 0.04001(13) Uani 1 1 d . . . . .
Fe2 Fe 0.27180(3) 0.80251(3) 0.03218(2) 0.03783(12) Uani 1 1 d . . . . .
S4 S 0.69663(5) 0.76696(5) 1.01412(4) 0.03826(19) Uani 1 1 d . . . . .
S1 S 0.16344(5) 0.73045(5) 0.02117(4) 0.03852(19) Uani 1 1 d . . . . .
S3 S 0.57971(5) 0.75011(5) 0.90281(4) 0.03848(19) Uani 1 1 d . . . . .
S2 S 0.26883(5) 0.74821(5) 0.14218(4) 0.0392(2) Uani 1 1 d . . . . .
O9 O 0.31605(12) 0.59160(13) 0.21480(10) 0.0378(5) Uani 1 1 d . . . . .
O19 O 0.72835(12) 0.61217(13) 1.10154(11) 0.0419(5) Uani 1 1 d . . . . .
C31 C 0.60354(17) 0.65991(19) 0.94965(15) 0.0349(7) Uani 1 1 d . . . . .
O17 O 0.51051(12) 0.57676(13) 0.88993(11) 0.0408(5) Uani 1 1 d . . . . .
C7 C 0.19402(18) 0.63874(18) 0.06199(15) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.24198(18) 0.64762(18) 0.12026(15) 0.0341(7) Uani 1 1 d . . . . .
C32 C 0.65757(17) 0.66855(18) 1.00356(16) 0.0344(7) Uani 1 1 d . . . . .
O7 O 0.12874(13) 0.55204(14) -0.02143(11) 0.0437(6) Uani 1 1 d . . . . .
C4 C 0.2424(2) 0.8592(2) -0.0442(2) 0.0528(9) Uani 1 1 d . . . . .
C9 C 0.26917(17) 0.58111(19) 0.15499(15) 0.0337(7) Uani 1 1 d . . . . .
O18 O 0.58871(14) 0.58365(17) 0.79851(12) 0.0576(7) Uani 1 1 d . . . . .
C33 C 0.67457(17) 0.60442(19) 1.04642(16) 0.0357(7) Uani 1 1 d . . . . .
C5 C 0.3326(2) 0.8811(2) 0.06260(19) 0.0484(9) Uani 1 1 d . . . . .
O8 O 0.22045(15) 0.59989(17) -0.09102(12) 0.0562(7) Uani 1 1 d . . . . .
C35 C 0.59002(18) 0.5207(2) 0.98052(16) 0.0398(8) Uani 1 1 d . . . . .
H35 H 0.568231 0.470468 0.971770 0.048 Uiso 1 1 calc R . . . .
C13 C 0.1571(2) 0.5769(2) -0.08442(17) 0.0425(8) Uani 1 1 d . . . . .
C29 C 0.6336(2) 0.9227(2) 1.0425(2) 0.0505(9) Uani 1 1 d . . . . .
C12 C 0.17602(18) 0.5627(2) 0.03824(16) 0.0370(7) Uani 1 1 d . . . . .
N2 N 0.40347(18) 0.6211(2) 0.32746(16) 0.0640(9) Uani 1 1 d . . . . .
C38 C 0.4574(2) 0.56120(19) 0.77578(17) 0.0426(8) Uani 1 1 d . . . . .
C36 C 0.57019(17) 0.58630(19) 0.93865(16) 0.0354(7) Uani 1 1 d . . . . .
C3 C 0.1990(2) 0.8996(2) 0.16639(19) 0.0530(9) Uani 1 1 d . . . . .
C10 C 0.24930(18) 0.50422(19) 0.13276(17) 0.0406(8) Uani 1 1 d . . . . .
H10 H 0.267265 0.459036 0.156915 0.049 Uiso 1 1 calc R . . . .
C34 C 0.64188(18) 0.5296(2) 1.03503(17) 0.0403(8) Uani 1 1 d . . . . .
H34 H 0.654691 0.485990 1.063748 0.048 Uiso 1 1 calc R . . . .
C28 C 0.5319(2) 0.9095(2) 0.9440(2) 0.0509(9) Uani 1 1 d . . . . .
C37 C 0.5262(2) 0.57530(19) 0.82047(17) 0.0395(8) Uani 1 1 d . . . . .
C20 C 0.43439(19) 0.6323(2) 0.26505(17) 0.0408(8) Uani 1 1 d . . . . .
O20 O 0.64802(14) 0.69309(18) 1.15949(13) 0.0631(8) Uani 1 1 d . . . . .
N4 N 0.8263(2) 0.6183(2) 1.20937(18) 0.0734(10) Uani 1 1 d . . . . .
O15 O 0.66107(17) 0.97210(18) 1.07508(16) 0.0770(9) Uani 1 1 d . . . . .
N3 N 0.39015(17) 0.5591(2) 0.80769(16) 0.0547(8) Uani 1 1 d . . . . .
C23 C 0.5183(3) 0.6735(3) 0.3782(2) 0.0814(14) Uani 1 1 d . . . . .
H23 H 0.545521 0.688762 0.418490 0.098 Uiso 1 1 calc R . . . .
C26 C 0.6604(2) 0.8756(2) 0.8284(2) 0.0543(10) Uani 1 1 d . . . . .
C2 C 0.1013(2) 0.8848(2) 0.0658(2) 0.0540(9) Uani 1 1 d . . . . .
O1 O 0.0568(2) 0.7445(2) 0.21140(17) 0.0882(10) Uani 1 1 d . . . . .
O14 O 0.49246(17) 0.95161(18) 0.91285(17) 0.0809(9) Uani 1 1 d . . . . .
C19 C 0.38879(18) 0.61060(19) 0.20061(17) 0.0382(7) Uani 1 1 d . . . . .
C14 C 0.0983(2) 0.5748(2) -0.14155(18) 0.0487(9) Uani 1 1 d . . . . .
O4 O 0.22052(19) 0.89300(19) -0.09144(16) 0.0875(10) Uani 1 1 d . . . . .
C11 C 0.20251(19) 0.49556(19) 0.07429(17) 0.0418(8) Uani 1 1 d . . . . .
H11 H 0.188667 0.444177 0.059001 0.050 Uiso 1 1 calc R . . . .
C6 C 0.3407(2) 0.7352(2) -0.00622(18) 0.0467(8) Uani 1 1 d . . . . .
C30 C 0.5282(2) 0.8035(2) 1.0568(2) 0.0465(9) Uani 1 1 d . . . . .
O10 O 0.41264(14) 0.61245(17) 0.14243(12) 0.0591(7) Uani 1 1 d . . . . .
O3 O 0.22647(18) 0.94976(17) 0.19798(15) 0.0740(9) Uani 1 1 d . . . . .
C21 C 0.5055(2) 0.6608(2) 0.2553(2) 0.0591(10) Uani 1 1 d . . . . .
H21 H 0.524943 0.665565 0.210236 0.071 Uiso 1 1 calc R . . . .
O2 O 0.06253(18) 0.92802(18) 0.03612(16) 0.0808(9) Uani 1 1 d . . . . .
O11 O 0.7911(2) 0.70273(19) 0.83057(18) 0.0895(10) Uani 1 1 d . . . . .
C27 C 0.7564(2) 0.8942(2) 0.92953(19) 0.0488(9) Uani 1 1 d . . . . .
N1 N 0.1206(2) 0.6073(2) -0.20249(17) 0.0729(10) Uani 1 1 d . . . . .
O6 O 0.38423(17) 0.69290(18) -0.02852(15) 0.0715(8) Uani 1 1 d . . . . .
C45 C 0.7648(2) 0.7338(2) 1.25628(19) 0.0560(10) Uani 1 1 d . . . . .
H45 H 0.723240 0.768164 1.255231 0.067 Uiso 1 1 calc R . . . .
O12 O 0.79426(17) 0.94470(17) 0.94963(16) 0.0721(8) Uani 1 1 d . . . . .
C43 C 0.7076(2) 0.6608(2) 1.15635(17) 0.0433(8) Uani 1 1 d . . . . .
C25 C 0.7530(2) 0.7477(2) 0.8575(2) 0.0570(10) Uani 1 1 d . . . . .
O5 O 0.37050(18) 0.93208(17) 0.08267(17) 0.0776(9) Uani 1 1 d . . . . .
C44 C 0.7696(2) 0.6710(2) 1.21015(17) 0.0453(8) Uani 1 1 d . . . . .
C39 C 0.4667(2) 0.5503(2) 0.70466(19) 0.0574(10) Uani 1 1 d . . . . .
H39 H 0.514295 0.552730 0.684649 0.069 Uiso 1 1 calc R . . . .
C1 C 0.0966(2) 0.7739(2) 0.1732(2) 0.0568(10) Uani 1 1 d . . . . .
C24 C 0.4472(3) 0.6415(4) 0.3832(2) 0.0913(17) Uani 1 1 d . . . . .
H24 H 0.427976 0.633415 0.428033 0.110 Uiso 1 1 calc R . . . .
C15 C 0.0287(2) 0.5416(3) -0.1317(2) 0.0724(13) Uani 1 1 d . . . . .
H15 H 0.016198 0.517749 -0.088964 0.087 Uiso 1 1 calc R . . . .
C40 C 0.4028(3) 0.5356(3) 0.6641(2) 0.0768(14) Uani 1 1 d . . . . .
H40 H 0.406684 0.526383 0.615857 0.092 Uiso 1 1 calc R . . . .
C22 C 0.5479(2) 0.6824(3) 0.3138(2) 0.0765(14) Uani 1 1 d . . . . .
H22 H 0.596522 0.702865 0.308880 0.092 Uiso 1 1 calc R . . . .
C17 C -0.0021(3) 0.5782(4) -0.2493(3) 0.0978(18) Uani 1 1 d . . . . .
H17 H -0.035826 0.580736 -0.287450 0.117 Uiso 1 1 calc R . . . .
C42 C 0.3300(2) 0.5462(3) 0.7661(2) 0.0682(12) Uani 1 1 d . . . . .
H42 H 0.282806 0.545044 0.786878 0.082 Uiso 1 1 calc R . . . .
C41 C 0.3332(3) 0.5347(3) 0.6954(2) 0.0747(13) Uani 1 1 d . . . . .
H41 H 0.289295 0.526410 0.668606 0.090 Uiso 1 1 calc R . . . .
C46 C 0.8223(3) 0.7450(3) 1.3040(2) 0.0742(13) Uani 1 1 d . . . . .
H46 H 0.820914 0.787911 1.335677 0.089 Uiso 1 1 calc R . . . .
C47 C 0.8809(3) 0.6938(3) 1.3050(3) 0.0866(15) Uani 1 1 d . . . . .
H47 H 0.920869 0.701044 1.336957 0.104 Uiso 1 1 calc R . . . .
C18 C 0.0689(3) 0.6083(4) -0.2548(2) 0.0951(17) Uani 1 1 d . . . . .
H18 H 0.082459 0.630977 -0.297658 0.114 Uiso 1 1 calc R . . . .
O16 O 0.48866(16) 0.78041(19) 1.09792(15) 0.0715(8) Uani 1 1 d . . . . .
O13 O 0.64014(19) 0.9128(2) 0.78198(16) 0.0847(10) Uani 1 1 d . . . . .
C48 C 0.8812(3) 0.6312(4) 1.2589(3) 0.0967(18) Uani 1 1 d . . . . .
H48 H 0.921427 0.595063 1.261370 0.116 Uiso 1 1 calc R . . . .
C16 C -0.0231(3) 0.5447(4) -0.1880(3) 0.1029(19) Uani 1 1 d . . . . .
H16 H -0.071560 0.523825 -0.183173 0.123 Uiso 1 1 calc R . . . .
Cl1 Cl 0.40260(11) 0.71926(11) 0.58740(11) 0.1349(6) Uani 1 1 d . . . . .
Cl2 Cl 0.46077(19) 0.84567(16) 0.50549(19) 0.268(2) Uani 1 1 d . . . . .
C49 C 0.4022(5) 0.8159(4) 0.5555(5) 0.202(5) Uani 1 1 d . . . . .
H49A H 0.353374 0.824106 0.532488 0.242 Uiso 1 1 calc R . . . .
H49B H 0.403895 0.851526 0.596127 0.242 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
Fe1 Fe2 2.4858(8) . ?
Fe1 S1 2.2628(10) . ?
Fe1 S2 2.2554(10) . ?
Fe1 C3 1.796(4) . ?
Fe1 C2 1.785(4) . ?
Fe1 C1 1.812(5) . ?
Fe4 Fe3 2.4805(8) . ?
Fe4 S4 2.2597(10) . ?
Fe4 S3 2.2784(10) . ?
Fe4 C29 1.790(4) . ?
Fe4 C28 1.777(4) . ?
Fe4 C30 1.815(4) . ?
Fe3 S4 2.2638(10) . ?
Fe3 S3 2.2619(10) . ?
Fe3 C26 1.792(4) . ?
Fe3 C27 1.790(4) . ?
Fe3 C25 1.806(4) . ?
Fe2 S1 2.2640(10) . ?
Fe2 S2 2.2712(10) . ?
Fe2 C4 1.793(4) . ?
Fe2 C5 1.777(4) . ?
Fe2 C6 1.813(4) . ?
S4 C32 1.779(3) . ?
S1 C7 1.784(3) . ?
S3 C31 1.784(3) . ?
S2 C8 1.779(3) . ?
O9 C9 1.403(3) . ?
O9 C19 1.356(4) . ?
O19 C33 1.406(4) . ?
O19 C43 1.369(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.368(4) . ?
O17 C36 1.399(4) . ?
O17 C37 1.350(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.372(4) . ?
C8 C9 1.366(4) . ?
C32 C33 1.367(4) . ?
O7 C13 1.366(4) . ?
O7 C12 1.406(3) . ?
C4 O4 1.120(4) . ?
C9 C10 1.384(4) . ?
O18 C37 1.196(4) . ?
C33 C34 1.382(4) . ?
C5 O5 1.139(4) . ?
O8 C13 1.193(4) . ?
C35 C36 1.386(4) . ?
C35 C34 1.377(4) . ?
C13 C14 1.488(5) . ?
C29 O15 1.130(4) . ?
C12 C11 1.382(4) . ?
N2 C20 1.325(4) . ?
N2 C24 1.341(5) . ?
C38 C37 1.489(5) . ?
C38 N3 1.344(4) . ?
C38 C39 1.372(5) . ?
C3 O3 1.129(4) . ?
C10 C11 1.379(4) . ?
C28 O14 1.143(4) . ?
C20 C19 1.495(4) . ?
C20 C21 1.358(5) . ?
O20 C43 1.184(4) . ?
N4 C44 1.330(5) . ?
N4 C48 1.356(5) . ?
N3 C42 1.329(5) . ?
C23 C24 1.370(6) . ?
C23 C22 1.344(6) . ?
C26 O13 1.127(4) . ?
C2 O2 1.133(4) . ?
O1 C1 1.130(5) . ?
C19 O10 1.187(4) . ?
C14 N1 1.340(5) . ?
C14 C15 1.365(5) . ?
C6 O6 1.128(4) . ?
C30 O16 1.124(4) . ?
C21 C22 1.375(5) . ?
O11 C25 1.132(4) . ?
C27 O12 1.132(4) . ?
N1 C18 1.337(5) . ?
C45 C44 1.361(5) . ?
C45 C46 1.362(6) . ?
C43 C44 1.494(5) . ?
C39 C40 1.378(6) . ?
C15 C16 1.394(6) . ?
C40 C41 1.376(6) . ?
C17 C18 1.356(7) . ?
C17 C16 1.347(7) . ?
C42 C41 1.356(6) . ?
C46 C47 1.339(7) . ?
C47 C48 1.355(7) . ?
Cl1 C49 1.710(6) . ?
Cl2 C49 1.500(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
S1 Fe1 Fe2 56.72(3) . . ?
S2 Fe1 Fe2 56.99(3) . . ?
S2 Fe1 S1 81.33(3) . . ?
C3 Fe1 Fe2 99.14(13) . . ?
C3 Fe1 S1 155.60(13) . . ?
C3 Fe1 S2 88.04(12) . . ?
C3 Fe1 C1 99.94(18) . . ?
C2 Fe1 Fe2 103.37(13) . . ?
C2 Fe1 S1 91.23(12) . . ?
C2 Fe1 S2 159.89(13) . . ?
C2 Fe1 C3 91.37(17) . . ?
C2 Fe1 C1 99.36(18) . . ?
C1 Fe1 Fe2 149.80(13) . . ?
C1 Fe1 S1 103.56(13) . . ?
C1 Fe1 S2 100.55(13) . . ?
S4 Fe4 Fe3 56.82(3) . . ?
S4 Fe4 S3 80.80(3) . . ?
S3 Fe4 Fe3 56.57(3) . . ?
C29 Fe4 Fe3 102.07(12) . . ?
C29 Fe4 S4 89.20(12) . . ?
C29 Fe4 S3 158.50(12) . . ?
C29 Fe4 C30 98.47(16) . . ?
C28 Fe4 Fe3 101.03(13) . . ?
C28 Fe4 S4 157.55(13) . . ?
C28 Fe4 S3 89.74(12) . . ?
C28 Fe4 C29 92.55(17) . . ?
C28 Fe4 C30 100.78(17) . . ?
C30 Fe4 Fe3 149.16(11) . . ?
C30 Fe4 S4 101.09(11) . . ?
C30 Fe4 S3 102.09(11) . . ?
S4 Fe3 Fe4 56.67(3) . . ?
S3 Fe3 Fe4 57.20(3) . . ?
S3 Fe3 S4 81.07(3) . . ?
C26 Fe3 Fe4 103.32(13) . . ?
C26 Fe3 S4 159.72(13) . . ?
C26 Fe3 S3 90.58(13) . . ?
C26 Fe3 C25 98.46(18) . . ?
C27 Fe3 Fe4 98.23(12) . . ?
C27 Fe3 S4 88.97(12) . . ?
C27 Fe3 S3 155.00(12) . . ?
C27 Fe3 C26 91.07(17) . . ?
C27 Fe3 C25 101.39(18) . . ?
C25 Fe3 Fe4 150.25(12) . . ?
C25 Fe3 S4 101.41(13) . . ?
C25 Fe3 S3 103.03(13) . . ?
S1 Fe2 Fe1 56.67(3) . . ?
S1 Fe2 S2 80.97(3) . . ?
S2 Fe2 Fe1 56.39(3) . . ?
C4 Fe2 Fe1 103.03(13) . . ?
C4 Fe2 S1 88.15(12) . . ?
C4 Fe2 S2 159.39(13) . . ?
C4 Fe2 C6 100.68(17) . . ?
C5 Fe2 Fe1 101.17(13) . . ?
C5 Fe2 S1 157.22(13) . . ?
C5 Fe2 S2 90.89(11) . . ?
C5 Fe2 C4 92.55(16) . . ?
C5 Fe2 C6 99.92(17) . . ?
C6 Fe2 Fe1 147.30(11) . . ?
C6 Fe2 S1 102.31(12) . . ?
C6 Fe2 S2 98.72(11) . . ?
Fe4 S4 Fe3 66.51(3) . . ?
C32 S4 Fe4 99.86(11) . . ?
C32 S4 Fe3 102.64(11) . . ?
Fe1 S1 Fe2 66.61(3) . . ?
C7 S1 Fe1 102.53(10) . . ?
C7 S1 Fe2 99.13(11) . . ?
Fe3 S3 Fe4 66.23(3) . . ?
C31 S3 Fe4 100.08(10) . . ?
C31 S3 Fe3 102.07(11) . . ?
Fe1 S2 Fe2 66.62(3) . . ?
C8 S2 Fe1 101.90(11) . . ?
C8 S2 Fe2 99.59(10) . . ?
C19 O9 C9 114.7(2) . . ?
C43 O19 C33 115.5(2) . . ?
C32 C31 S3 115.6(2) . . ?
C36 C31 S3 124.9(2) . . ?
C36 C31 C32 119.4(3) . . ?
C37 O17 C36 118.7(2) . . ?
C8 C7 S1 115.5(2) . . ?
C12 C7 S1 124.9(2) . . ?
C12 C7 C8 119.5(3) . . ?
C7 C8 S2 116.2(2) . . ?
C9 C8 S2 123.5(2) . . ?
C9 C8 C7 120.2(3) . . ?
C31 C32 S4 115.9(2) . . ?
C33 C32 S4 124.3(2) . . ?
C33 C32 C31 119.8(3) . . ?
C13 O7 C12 116.3(2) . . ?
O4 C4 Fe2 176.6(4) . . ?
C8 C9 O9 119.2(3) . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 O9 120.2(3) . . ?
C32 C33 O19 120.6(3) . . ?
C32 C33 C34 121.1(3) . . ?
C34 C33 O19 118.3(3) . . ?
O5 C5 Fe2 178.7(4) . . ?
C34 C35 C36 120.2(3) . . ?
O7 C13 C14 111.5(3) . . ?
O8 C13 O7 123.2(3) . . ?
O8 C13 C14 125.2(3) . . ?
O15 C29 Fe4 178.2(4) . . ?
C7 C12 O7 120.7(3) . . ?
C7 C12 C11 120.1(3) . . ?
C11 C12 O7 119.2(3) . . ?
C20 N2 C24 115.2(3) . . ?
N3 C38 C37 118.0(3) . . ?
N3 C38 C39 124.1(3) . . ?
C39 C38 C37 117.9(3) . . ?
C31 C36 O17 121.3(3) . . ?
C31 C36 C35 120.4(3) . . ?
C35 C36 O17 118.0(3) . . ?
O3 C3 Fe1 174.9(4) . . ?
C11 C10 C9 119.1(3) . . ?
C35 C34 C33 119.0(3) . . ?
O14 C28 Fe4 178.8(4) . . ?
O17 C37 C38 112.2(3) . . ?
O18 C37 O17 122.9(3) . . ?
O18 C37 C38 124.9(3) . . ?
N2 C20 C19 118.0(3) . . ?
N2 C20 C21 124.6(3) . . ?
C21 C20 C19 117.4(3) . . ?
C44 N4 C48 114.9(4) . . ?
C42 N3 C38 116.3(3) . . ?
C22 C23 C24 118.5(4) . . ?
O13 C26 Fe3 179.1(4) . . ?
O2 C2 Fe1 179.1(4) . . ?
O9 C19 C20 113.2(3) . . ?
O10 C19 O9 122.9(3) . . ?
O10 C19 C20 123.8(3) . . ?
N1 C14 C13 114.0(3) . . ?
N1 C14 C15 124.0(3) . . ?
C15 C14 C13 122.0(3) . . ?
C10 C11 C12 120.5(3) . . ?
O6 C6 Fe2 178.3(3) . . ?
O16 C30 Fe4 179.0(4) . . ?
C20 C21 C22 118.3(4) . . ?
O12 C27 Fe3 175.5(4) . . ?
C18 N1 C14 115.9(4) . . ?
C44 C45 C46 118.5(4) . . ?
O19 C43 C44 112.4(3) . . ?
O20 C43 O19 123.6(3) . . ?
O20 C43 C44 123.9(3) . . ?
O11 C25 Fe3 177.9(4) . . ?
N4 C44 C45 124.3(3) . . ?
N4 C44 C43 117.6(3) . . ?
C45 C44 C43 118.1(3) . . ?
C38 C39 C40 117.4(4) . . ?
O1 C1 Fe1 177.7(4) . . ?
N2 C24 C23 124.1(4) . . ?
C14 C15 C16 117.5(4) . . ?
C41 C40 C39 119.5(4) . . ?
C23 C22 C21 119.1(4) . . ?
C16 C17 C18 119.2(5) . . ?
N3 C42 C41 124.2(4) . . ?
C42 C41 C40 118.5(4) . . ?
C47 C46 C45 119.4(4) . . ?
C46 C47 C48 119.1(4) . . ?
N1 C18 C17 124.1(5) . . ?
C47 C48 N4 123.8(5) . . ?
C17 C16 C15 119.2(5) . . ?
Cl2 C49 Cl1 122.2(5) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1847709'
loop_
_audit_author_name
_audit_author_address
'Zhong Wei'
;Jiaxing University
China
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Fe2 O8 S2'
_chemical_formula_sum            'C26 H16 Fe2 O8 S2'
_chemical_formula_weight         632.21
_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'
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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.3381(6)
_cell_length_b                   19.4322(10)
_cell_length_c                   10.9337(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2621.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5870
_cell_measurement_theta_min      3.6510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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                1930
_reflns_number_total             2656
_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, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.092
_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)+(0.0338P)²+2.5946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1058
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C10(H10), C13(H13), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.44265(5) 0.250000 0.09073(7) 0.0385(2) Uani 1 2 d S T P . .
Fe2 Fe 0.45489(5) 0.250000 -0.13628(7) 0.0378(2) Uani 1 2 d S T P . .
S1 S 0.54427(6) 0.32544(4) -0.01588(8) 0.0345(2) Uani 1 1 d . . . . .
O5 O 0.76080(18) 0.39221(11) 0.0007(2) 0.0446(6) Uani 1 1 d . . . . .
O4 O 0.5752(3) 0.250000 0.3121(4) 0.0644(11) Uani 1 2 d S T P . .
C3 C 0.3449(3) 0.3154(2) 0.1209(4) 0.0588(11) Uani 1 1 d . . . . .
C7 C 0.8646(3) 0.28524(17) 0.0129(3) 0.0391(8) Uani 1 1 d . . . . .
H7 H 0.930099 0.308682 0.019004 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6736(2) 0.28542(15) -0.0044(3) 0.0291(7) Uani 1 1 d . . . . .
C6 C 0.7692(3) 0.32226(16) 0.0039(3) 0.0327(7) Uani 1 1 d . . . . .
C8 C 0.8580(3) 0.43293(18) -0.0155(3) 0.0449(9) Uani 1 1 d . . . . .
H8A H 0.839805 0.474637 -0.059776 0.054 Uiso 1 1 calc R . . . .
H8B H 0.909286 0.407157 -0.064759 0.054 Uiso 1 1 calc R . . . .
C14 C 1.0102(3) 0.42584(18) 0.1377(3) 0.0423(8) Uani 1 1 d . . . . .
H14 H 1.045613 0.394831 0.086741 0.051 Uiso 1 1 calc R . . . .
C9 C 0.9103(3) 0.45189(17) 0.1029(3) 0.0394(8) Uani 1 1 d . . . . .
C4 C 0.5198(4) 0.250000 0.2294(6) 0.0486(13) Uani 1 2 d S T P . .
C10 C 0.8605(3) 0.49794(19) 0.1795(4) 0.0612(12) Uani 1 1 d . . . . .
H10 H 0.793593 0.516231 0.157834 0.073 Uiso 1 1 calc R . . . .
C13 C 1.0577(3) 0.44476(19) 0.2456(4) 0.0542(10) Uani 1 1 d . . . . .
H13 H 1.124577 0.426435 0.267596 0.065 Uiso 1 1 calc R . . . .
O3 O 0.2814(2) 0.35662(17) 0.1376(4) 0.1020(14) Uani 1 1 d . . . . .
C12 C 1.0069(4) 0.4906(2) 0.3208(4) 0.0670(13) Uani 1 1 d . . . . .
H12 H 1.039049 0.503666 0.394194 0.080 Uiso 1 1 calc R . . . .
C11 C 0.9077(4) 0.5175(2) 0.2876(5) 0.0778(15) Uani 1 1 d . . . . .
H11 H 0.872904 0.548824 0.338495 0.093 Uiso 1 1 calc R . . . .
O1 O 0.5968(4) 0.250000 -0.3501(4) 0.0927(16) Uani 1 2 d S T P . .
C1 C 0.5403(4) 0.250000 -0.2692(6) 0.0553(14) Uani 1 2 d S T P . .
O2 O 0.3009(2) 0.35743(16) -0.2034(3) 0.0836(10) Uani 1 1 d . . . . .
C2 C 0.3609(3) 0.3155(2) -0.1773(4) 0.0535(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
Fe1 Fe2 2.4867(10) . ?
Fe1 S1 2.2538(9) 7_565 ?
Fe1 S1 2.2538(9) . ?
Fe1 C3 1.783(4) 7_565 ?
Fe1 C3 1.783(4) . ?
Fe1 C4 1.790(6) . ?
Fe2 S1 2.2579(10) . ?
Fe2 S1 2.2579(10) 7_565 ?
Fe2 C1 1.795(6) . ?
Fe2 C2 1.780(4) 7_565 ?
Fe2 C2 1.780(4) . ?
S1 C5 1.780(3) . ?
O5 C6 1.364(4) . ?
O5 C8 1.448(4) . ?
O4 C4 1.134(6) . ?
C3 O3 1.136(4) . ?
C7 C7 1.370(6) 7_565 ?
C7 C6 1.383(4) . ?
C5 C5 1.376(6) 7_565 ?
C5 C6 1.383(4) . ?
C8 C9 1.493(5) . ?
C14 C9 1.386(5) . ?
C14 C13 1.367(5) . ?
C9 C10 1.371(5) . ?
C10 C11 1.371(6) . ?
C13 C12 1.365(6) . ?
C12 C11 1.379(6) . ?
O1 C1 1.126(7) . ?
O2 C2 1.137(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 56.63(3) 7_565 . ?
S1 Fe1 Fe2 56.63(3) . . ?
S1 Fe1 S1 81.15(5) 7_565 . ?
C3 Fe1 Fe2 103.06(15) . . ?
C3 Fe1 Fe2 103.06(15) 7_565 . ?
C3 Fe1 S1 159.34(16) 7_565 . ?
C3 Fe1 S1 90.51(13) 7_565 7_565 ?
C3 Fe1 S1 159.34(16) . 7_565 ?
C3 Fe1 S1 90.51(13) . . ?
C3 Fe1 C3 90.9(2) 7_565 . ?
C3 Fe1 C4 101.71(19) 7_565 . ?
C3 Fe1 C4 101.71(19) . . ?
C4 Fe1 Fe2 144.40(17) . . ?
C4 Fe1 S1 98.18(13) . . ?
C4 Fe1 S1 98.18(13) . 7_565 ?
S1 Fe2 Fe1 56.47(3) 7_565 . ?
S1 Fe2 Fe1 56.47(3) . . ?
S1 Fe2 S1 80.97(5) . 7_565 ?
C1 Fe2 Fe1 147.53(17) . . ?
C1 Fe2 S1 100.68(13) . . ?
C1 Fe2 S1 100.68(13) . 7_565 ?
C2 Fe2 Fe1 102.24(14) . . ?
C2 Fe2 Fe1 102.25(14) 7_565 . ?
C2 Fe2 S1 90.05(12) 7_565 7_565 ?
C2 Fe2 S1 158.39(14) . 7_565 ?
C2 Fe2 S1 158.39(14) 7_565 . ?
C2 Fe2 S1 90.05(12) . . ?
C2 Fe2 C1 100.28(18) . . ?
C2 Fe2 C1 100.28(18) 7_565 . ?
C2 Fe2 C2 91.3(2) . 7_565 ?
Fe1 S1 Fe2 66.89(3) . . ?
C5 S1 Fe1 100.26(10) . . ?
C5 S1 Fe2 101.26(10) . . ?
C6 O5 C8 119.0(3) . . ?
O3 C3 Fe1 178.4(5) . . ?
C7 C7 C6 121.34(18) 7_565 . ?
C5 C5 S1 115.91(10) 7_565 . ?
C5 C5 C6 121.18(17) 7_565 . ?
C6 C5 S1 122.9(2) . . ?
O5 C6 C7 125.8(3) . . ?
O5 C6 C5 116.7(3) . . ?
C5 C6 C7 117.5(3) . . ?
O5 C8 C9 112.8(3) . . ?
C13 C14 C9 121.4(4) . . ?
C14 C9 C8 122.2(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 C14 117.9(4) . . ?
O4 C4 Fe1 175.0(5) . . ?
C11 C10 C9 121.2(4) . . ?
C12 C13 C14 119.9(4) . . ?
C13 C12 C11 119.7(4) . . ?
C10 C11 C12 119.9(4) . . ?
O1 C1 Fe2 177.7(5) . . ?
O2 C2 Fe2 179.9(5) . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1847708'
loop_
_audit_author_name
_audit_author_address
'Zhong Wei'
;Jiaxing University
China
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 Fe2 O12 S2'
_chemical_formula_sum            'C28 H16 Cl0 Fe2 N0 O12 S2'
_chemical_formula_weight         720.23
_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'
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'

_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                   12.040(2)
_cell_length_b                   17.033(3)
_cell_length_c                   15.155(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.646(2)
_cell_angle_gamma                90
_cell_volume                     3043.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.724
_cell_measurement_theta_min      2.311
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.010
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                5753
_reflns_number_total             7894
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.56A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.56A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.036
_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)+(0.0537P)²+1.2239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C23(H23), C15(H15), C10(H10), C11(H11),
 C18(H18), C17(H17), C16(H16)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S -0.02174(5) 0.76433(3) 0.39914(4) 0.04779(14) Uani 1 1 d . . . . .
C24 C 0.5056(4) 0.5524(4) 0.8499(3) 0.132(2) Uani 1 1 d . . . . .
H24 H 0.504577 0.542252 0.910002 0.158 Uiso 1 1 calc R . . . .
C25 C 0.6047(4) 0.5634(4) 0.8225(3) 0.161(3) Uani 1 1 d . . . . .
H25 H 0.672196 0.561309 0.864906 0.193 Uiso 1 1 calc R . . . .
C28 C 0.6148(3) 0.5927(4) 0.5530(3) 0.158(3) Uani 1 1 d . . . . .
H28A H 0.659468 0.637499 0.576515 0.237 Uiso 1 1 calc GR . . . .
H28B H 0.601711 0.593375 0.488374 0.237 Uiso 1 1 calc GR . . . .
H28C H 0.654662 0.545523 0.575037 0.237 Uiso 1 1 calc GR . . . .
C26 C 0.6087(3) 0.5776(4) 0.7346(3) 0.130(2) Uani 1 1 d . . . . .
H26 H 0.678380 0.584552 0.718189 0.156 Uiso 1 1 calc R . . . .
C23 C 0.4071(3) 0.5566(2) 0.7867(2) 0.0792(9) Uani 1 1 d . . . . .
H23 H 0.338422 0.549096 0.804694 0.095 Uiso 1 1 calc R . . . .
O1 O -0.0641(3) 0.69628(18) 0.6429(2) 0.1061(9) Uani 1 1 d . . . . .
C1 C -0.0255(3) 0.74208(19) 0.6041(2) 0.0672(7) Uani 1 1 d . . . . .
O2 O -0.1334(2) 0.93558(15) 0.49909(18) 0.0981(8) Uani 1 1 d . . . . .
O5 O 0.0115(2) 0.96662(14) 0.31951(16) 0.0975(8) Uani 1 1 d . . . . .
C15 C -0.2814(3) 0.6548(3) 0.1680(2) 0.1150(17) Uani 1 1 d . . . . .
H15 H -0.207913 0.644926 0.160511 0.138 Uiso 1 1 calc R . . . .
O6 O 0.2285(2) 0.76606(14) 0.26629(15) 0.0855(7) Uani 1 1 d . . . . .
C10 C 0.12857(19) 0.51956(14) 0.44903(16) 0.0487(5) Uani 1 1 d . . . . .
H10 H 0.160204 0.469984 0.461523 0.058 Uiso 1 1 calc R . . . .
C3 C 0.1196(2) 0.86925(17) 0.63094(19) 0.0643(7) Uani 1 1 d . . . . .
C19 C -0.4178(3) 0.6610(2) 0.2607(3) 0.0882(11) Uani 1 1 d . . . . .
C27 C 0.5088(2) 0.5817(2) 0.6689(2) 0.0768(9) Uani 1 1 d . . . . .
O3 O 0.1721(2) 0.90505(15) 0.68765(17) 0.0979(8) Uani 1 1 d . . . . .
O12 O 0.50827(16) 0.59506(18) 0.58145(16) 0.0960(8) Uani 1 1 d . . . . .
O4 O 0.3225(2) 0.94208(14) 0.49625(17) 0.0880(7) Uani 1 1 d . . . . .
C13 C -0.21633(19) 0.62822(15) 0.33031(17) 0.0525(6) Uani 1 1 d . . . . .
C14 C -0.3065(2) 0.64732(17) 0.25122(19) 0.0615(7) Uani 1 1 d . . . . .
C22 C 0.4062(2) 0.57170(16) 0.69581(16) 0.0539(6) Uani 1 1 d . . . . .
C6 C 0.1966(2) 0.79442(16) 0.32328(18) 0.0568(6) Uani 1 1 d . . . . .
O8 O -0.22164(15) 0.62832(15) 0.40797(13) 0.0734(6) Uani 1 1 d . . . . .
C4 C 0.2518(2) 0.90101(16) 0.46437(18) 0.0601(6) Uani 1 1 d . . . . .
C2 C -0.0675(2) 0.88730(18) 0.51700(18) 0.0635(7) Uani 1 1 d . . . . .
C11 C 0.02733(19) 0.52793(14) 0.38870(15) 0.0487(5) Uani 1 1 d . . . . .
H11 H -0.009546 0.484024 0.360246 0.058 Uiso 1 1 calc R . . . .
C9 C 0.18363(17) 0.58549(14) 0.49140(14) 0.0431(5) Uani 1 1 d . . . . .
C21 C 0.29169(19) 0.57527(13) 0.63803(15) 0.0450(5) Uani 1 1 d . . . . .
C5 C 0.0618(3) 0.91568(17) 0.35543(18) 0.0631(7) Uani 1 1 d . . . . .
C12 C -0.01967(17) 0.60198(14) 0.37036(14) 0.0446(5) Uani 1 1 d . . . . .
O11 O 0.20590(15) 0.57668(14) 0.66596(12) 0.0711(6) Uani 1 1 d . . . . .
C8 C 0.13663(18) 0.65863(13) 0.47420(14) 0.0413(4) Uani 1 1 d . . . . .
O10 O 0.29020(12) 0.57751(10) 0.54821(10) 0.0488(4) Uani 1 1 d . . . . .
C7 C 0.03345(18) 0.66702(13) 0.41368(14) 0.0426(5) Uani 1 1 d . . . . .
O7 O -0.11681(13) 0.61082(11) 0.30337(11) 0.0532(4) Uani 1 1 d . . . . .
O9 O -0.4421(2) 0.6486(3) 0.3417(2) 0.1686(19) Uani 1 1 d . . . . .
Fe1 Fe 0.03871(3) 0.81287(2) 0.54036(2) 0.04845(10) Uani 1 1 d . . . . .
Fe2 Fe 0.13959(3) 0.83568(2) 0.41468(2) 0.04699(10) Uani 1 1 d . . . . .
S2 S 0.19776(5) 0.74677(3) 0.52617(4) 0.04554(14) Uani 1 1 d . . . . .
C18 C -0.4991(3) 0.6836(3) 0.1858(3) 0.1118(15) Uani 1 1 d . . . . .
H18 H -0.572977 0.693888 0.191945 0.134 Uiso 1 1 calc R . . . .
C17 C -0.4711(4) 0.6906(3) 0.1052(3) 0.1294(19) Uani 1 1 d . . . . .
H17 H -0.526523 0.704990 0.055751 0.155 Uiso 1 1 calc R . . . .
C16 C -0.3635(4) 0.6770(4) 0.0938(3) 0.162(3) Uani 1 1 d . . . . .
H16 H -0.345204 0.682554 0.037350 0.194 Uiso 1 1 calc R . . . .
C20 C -0.5567(5) 0.6617(8) 0.3511(5) 0.323(8) Uani 1 1 d . . . . .
H20A H -0.579409 0.713944 0.331505 0.485 Uiso 1 1 calc GR . . . .
H20B H -0.561809 0.655566 0.413120 0.485 Uiso 1 1 calc GR . . . .
H20C H -0.605676 0.624392 0.314936 0.485 Uiso 1 1 calc GR . . . .


_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
S1 C7 1.783(2) . ?
S1 Fe1 2.2725(7) . ?
S1 Fe2 2.2628(7) . ?
C24 C25 1.353(6) . ?
C24 C23 1.368(5) . ?
C25 C26 1.363(6) . ?
C28 O12 1.434(4) . ?
C26 C27 1.400(5) . ?
C23 C22 1.399(4) . ?
O1 C1 1.132(4) . ?
C1 Fe1 1.813(3) . ?
O2 C2 1.137(3) . ?
O5 C5 1.132(3) . ?
C15 C14 1.361(5) . ?
C15 C16 1.391(5) . ?
O6 C6 1.123(3) . ?
C10 C11 1.376(3) . ?
C10 C9 1.393(3) . ?
C3 O3 1.136(3) . ?
C3 Fe1 1.793(3) . ?
C19 C14 1.396(4) . ?
C19 O9 1.336(5) . ?
C19 C18 1.396(5) . ?
C27 O12 1.344(4) . ?
C27 C22 1.387(4) . ?
O4 C4 1.132(3) . ?
C13 C14 1.482(3) . ?
C13 O8 1.191(3) . ?
C13 O7 1.374(3) . ?
C22 C21 1.478(3) . ?
C6 Fe2 1.808(3) . ?
C4 Fe2 1.795(3) . ?
C2 Fe1 1.784(3) . ?
C11 C12 1.387(3) . ?
C9 C8 1.371(3) . ?
C9 O10 1.400(2) . ?
C21 O11 1.193(3) . ?
C21 O10 1.358(3) . ?
C5 Fe2 1.789(3) . ?
C12 C7 1.378(3) . ?
C12 O7 1.393(3) . ?
C8 C7 1.395(3) . ?
C8 S2 1.784(2) . ?
O9 C20 1.432(5) . ?
Fe1 Fe2 2.4875(6) . ?
Fe1 S2 2.2687(7) . ?
Fe2 S2 2.2717(7) . ?
C18 C17 1.335(7) . ?
C17 C16 1.361(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
C7 S1 Fe1 100.45(7) . . ?
C7 S1 Fe2 101.29(8) . . ?
Fe2 S1 Fe1 66.53(2) . . ?
C25 C24 C23 118.1(4) . . ?
C24 C25 C26 122.1(4) . . ?
C25 C26 C27 120.6(4) . . ?
C24 C23 C22 122.1(3) . . ?
O1 C1 Fe1 178.1(3) . . ?
C14 C15 C16 121.4(4) . . ?
C11 C10 C9 119.9(2) . . ?
O3 C3 Fe1 179.0(3) . . ?
O9 C19 C14 117.5(3) . . ?
O9 C19 C18 122.9(3) . . ?
C18 C19 C14 119.5(4) . . ?
O12 C27 C26 122.8(3) . . ?
O12 C27 C22 118.9(2) . . ?
C22 C27 C26 118.2(3) . . ?
C27 O12 C28 117.8(3) . . ?
O8 C13 C14 128.5(2) . . ?
O8 C13 O7 121.2(2) . . ?
O7 C13 C14 110.3(2) . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 C13 120.5(3) . . ?
C19 C14 C13 121.0(3) . . ?
C23 C22 C21 114.3(2) . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 C21 126.9(2) . . ?
O6 C6 Fe2 176.8(3) . . ?
O4 C4 Fe2 179.5(3) . . ?
O2 C2 Fe1 177.2(3) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C9 O10 119.8(2) . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 O10 119.8(2) . . ?
O11 C21 C22 124.2(2) . . ?
O11 C21 O10 121.2(2) . . ?
O10 C21 C22 114.65(19) . . ?
O5 C5 Fe2 178.5(3) . . ?
C11 C12 O7 119.5(2) . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 O7 120.1(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 S2 124.26(16) . . ?
C7 C8 S2 115.95(16) . . ?
C21 O10 C9 116.36(16) . . ?
C12 C7 S1 124.27(16) . . ?
C12 C7 C8 119.8(2) . . ?
C8 C7 S1 115.90(17) . . ?
C13 O7 C12 117.44(18) . . ?
C19 O9 C20 117.5(4) . . ?
S1 Fe1 Fe2 56.55(2) . . ?
C1 Fe1 S1 99.80(10) . . ?
C1 Fe1 Fe2 146.99(10) . . ?
C1 Fe1 S2 100.32(10) . . ?
C3 Fe1 S1 159.56(11) . . ?
C3 Fe1 C1 99.90(14) . . ?
C3 Fe1 Fe2 103.25(10) . . ?
C3 Fe1 S2 90.01(9) . . ?
C2 Fe1 S1 89.50(9) . . ?
C2 Fe1 C1 102.30(14) . . ?
C2 Fe1 C3 91.59(12) . . ?
C2 Fe1 Fe2 100.26(10) . . ?
C2 Fe1 S2 156.69(11) . . ?
S2 Fe1 S1 81.15(2) . . ?
S2 Fe1 Fe2 56.838(19) . . ?
S1 Fe2 Fe1 56.92(2) . . ?
S1 Fe2 S2 81.30(2) . . ?
C6 Fe2 S1 99.35(9) . . ?
C6 Fe2 Fe1 147.75(9) . . ?
C6 Fe2 S2 101.71(9) . . ?
C4 Fe2 S1 159.15(9) . . ?
C4 Fe2 C6 101.08(13) . . ?
C4 Fe2 Fe1 102.61(9) . . ?
C4 Fe2 S2 90.47(9) . . ?
C5 Fe2 S1 90.31(10) . . ?
C5 Fe2 C6 98.80(12) . . ?
C5 Fe2 C4 90.68(13) . . ?
C5 Fe2 Fe1 102.48(10) . . ?
C5 Fe2 S2 158.84(10) . . ?
S2 Fe2 Fe1 56.72(2) . . ?
C8 S2 Fe1 100.28(7) . . ?
C8 S2 Fe2 101.23(7) . . ?
Fe1 S2 Fe2 66.44(2) . . ?
C17 C18 C19 120.3(4) . . ?
C18 C17 C16 121.5(4) . . ?
C17 C16 C15 118.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
