# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_mo_1231_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2083414'
loop_
_audit_author_name
_audit_author_address
'Pei-Hua Zhao' 'North University of China'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 Fe2 O6 P S2'
_chemical_formula_sum            'C31 H23 Fe2 O6 P S2'
_chemical_formula_weight         698.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0226(5)
_cell_length_b                   10.2799(6)
_cell_length_c                   17.7088(11)
_cell_angle_alpha                96.927(3)
_cell_angle_beta                 92.816(3)
_cell_angle_gamma                115.474(2)
_cell_volume                     1462.63(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0762 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.3696. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26250
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                4494
_reflns_number_total             6000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.013
_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)+(0.0483P)²+0.6892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1008
_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 Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.97232(5) 0.75070(5) 0.59766(3) 0.03526(12) Uani 1 1 d . . . . .
Fe2 Fe 0.81694(5) 0.81950(5) 0.70264(2) 0.03108(12) Uani 1 1 d . . . . .
S1 S 0.91095(10) 0.94190(9) 0.60423(5) 0.03832(19) Uani 1 1 d . . . . .
S2 S 1.07200(9) 0.83360(8) 0.72085(4) 0.03087(17) Uani 1 1 d . . . . .
P1 P 0.70671(9) 0.63362(8) 0.76932(4) 0.02940(17) Uani 1 1 d . . . . .
O1 O 1.2805(3) 0.8859(3) 0.52791(16) 0.0623(7) Uani 1 1 d . . . . .
O2 O 1.0009(3) 0.4801(3) 0.61088(15) 0.0541(6) Uani 1 1 d . . . . .
O3 O 0.7043(4) 0.5960(3) 0.47283(16) 0.0678(8) Uani 1 1 d . . . . .
O4 O 0.4876(3) 0.7400(3) 0.62622(16) 0.0580(7) Uani 1 1 d . . . . .
O5 O 0.8436(3) 1.0509(2) 0.82324(14) 0.0443(5) Uani 1 1 d . . . . .
O6 O 1.1553(3) 1.1236(2) 0.71724(12) 0.0372(5) Uani 1 1 d . . . . .
C1 C 1.1583(4) 0.8285(4) 0.55216(19) 0.0420(7) Uani 1 1 d . . . . .
C2 C 0.9855(4) 0.5840(4) 0.60729(18) 0.0401(7) Uani 1 1 d . . . . .
C3 C 0.8092(4) 0.6572(4) 0.5209(2) 0.0467(8) Uani 1 1 d . . . . .
C4 C 0.6141(4) 0.7674(4) 0.65641(19) 0.0406(7) Uani 1 1 d . . . . .
C5 C 0.8312(4) 0.9585(3) 0.77595(19) 0.0346(7) Uani 1 1 d . . . . .
C6 C 1.0969(4) 1.1108(3) 0.6400(2) 0.0427(8) Uani 1 1 d . . . . .
H6A H 1.1856 1.1164 0.6079 0.051 Uiso 1 1 calc R . . . .
H6B H 1.0731 1.1947 0.6342 0.051 Uiso 1 1 calc R . . . .
C7 C 1.2263(4) 1.0295(3) 0.73064(18) 0.0348(7) Uani 1 1 d . . . . .
H7 H 1.3085 1.0382 0.6934 0.042 Uiso 1 1 calc R . . . .
C8 C 1.3154(3) 1.0764(3) 0.81056(17) 0.0332(6) Uani 1 1 d . . . . .
C9 C 1.2584(4) 1.1364(3) 0.87035(19) 0.0399(7) Uani 1 1 d . . . . .
H9 H 1.1629 1.1515 0.8608 0.048 Uiso 1 1 calc R . . . .
C10 C 1.3401(4) 1.1743(4) 0.94383(19) 0.0436(8) Uani 1 1 d . . . . .
H10 H 1.2990 1.2128 0.9847 0.052 Uiso 1 1 calc R . . . .
C11 C 1.4813(4) 1.1557(3) 0.95721(19) 0.0411(7) Uani 1 1 d . . . . .
H11 H 1.5387 1.1833 1.0073 0.049 Uiso 1 1 calc R . . . .
C12 C 1.5393(4) 1.0974(4) 0.89828(19) 0.0422(8) Uani 1 1 d . . . . .
H12 H 1.6361 1.0843 0.9078 0.051 Uiso 1 1 calc R . . . .
C13 C 1.4564(4) 1.0578(3) 0.82504(19) 0.0390(7) Uani 1 1 d . . . . .
H13 H 1.4968 1.0176 0.7845 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8043(3) 0.6478(3) 0.86541(17) 0.0310(6) Uani 1 1 d . . . . .
C15 C 0.9481(4) 0.7707(3) 0.89722(17) 0.0327(6) Uani 1 1 d . . . . .
H15 H 0.9984 0.8480 0.8686 0.039 Uiso 1 1 calc R . . . .
C16 C 1.0179(4) 0.7805(4) 0.97066(18) 0.0398(7) Uani 1 1 d . . . . .
H16 H 1.1154 0.8648 0.9922 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9467(4) 0.6690(4) 1.01218(19) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.9966 0.6749 1.0618 0.049 Uiso 1 1 calc R . . . .
C18 C 0.8018(4) 0.5478(4) 0.9816(2) 0.0442(8) Uani 1 1 d . . . . .
H18 H 0.7520 0.4712 1.0106 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7289(4) 0.5374(3) 0.90894(18) 0.0363(7) Uani 1 1 d . . . . .
H19 H 0.6280 0.4553 0.8889 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4968(3) 0.5986(3) 0.79131(17) 0.0310(6) Uani 1 1 d . . . . .
C21 C 0.4729(4) 0.7163(3) 0.82620(18) 0.0366(7) Uani 1 1 d . . . . .
H21 H 0.5638 0.8102 0.8380 0.044 Uiso 1 1 calc R . . . .
C22 C 0.3172(4) 0.6971(4) 0.84381(19) 0.0392(7) Uani 1 1 d . . . . .
H22 H 0.3019 0.7779 0.8674 0.047 Uiso 1 1 calc R . . . .
C23 C 0.1853(4) 0.5613(3) 0.8271(2) 0.0421(8) Uani 1 1 d . . . . .
H23 H 0.0787 0.5482 0.8389 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2079(4) 0.4451(4) 0.7936(2) 0.0486(9) Uani 1 1 d . . . . .
H24 H 0.1168 0.3511 0.7829 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3632(4) 0.4634(3) 0.7751(2) 0.0418(8) Uani 1 1 d . . . . .
H25 H 0.3770 0.3821 0.7512 0.050 Uiso 1 1 calc R . . . .
C26 C 0.6785(3) 0.4568(3) 0.71848(17) 0.0320(6) Uani 1 1 d . . . . .
C27 C 0.7470(4) 0.3726(3) 0.74633(19) 0.0381(7) Uani 1 1 d . . . . .
H27 H 0.8099 0.4041 0.7952 0.046 Uiso 1 1 calc R . . . .
C28 C 0.7241(4) 0.2414(3) 0.7029(2) 0.0441(8) Uani 1 1 d . . . . .
H28 H 0.7725 0.1845 0.7221 0.053 Uiso 1 1 calc R . . . .
C29 C 0.6322(4) 0.1944(4) 0.6328(2) 0.0453(8) Uani 1 1 d . . . . .
H29 H 0.6156 0.1043 0.6038 0.054 Uiso 1 1 calc R . . . .
C30 C 0.5636(4) 0.2774(4) 0.6041(2) 0.0436(8) Uani 1 1 d . . . . .
H30 H 0.4995 0.2444 0.5555 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5883(4) 0.4090(3) 0.64619(18) 0.0385(7) Uani 1 1 d . . . . .
H31 H 0.5433 0.4673 0.6256 0.046 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 2.5910(6) . ?
Fe1 S1 2.2519(9) . ?
Fe1 S2 2.2347(9) . ?
Fe1 C1 1.799(4) . ?
Fe1 C2 1.795(3) . ?
Fe1 C3 1.791(4) . ?
Fe2 S1 2.2574(9) . ?
Fe2 S2 2.2472(8) . ?
Fe2 P1 2.2494(9) . ?
Fe2 C4 1.792(3) . ?
Fe2 C5 1.767(3) . ?
S1 C6 1.832(3) . ?
S2 C7 1.872(3) . ?
P1 C14 1.837(3) . ?
P1 C20 1.841(3) . ?
P1 C26 1.834(3) . ?
O1 C1 1.139(4) . ?
O2 C2 1.143(4) . ?
O3 C3 1.139(4) . ?
O4 C4 1.138(4) . ?
O5 C5 1.151(4) . ?
O6 C6 1.411(4) . ?
O6 C7 1.405(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.507(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(4) . ?
C20 C25 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 C31 1.394(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 55.03(2) . . ?
S2 Fe1 Fe2 54.91(2) . . ?
S2 Fe1 S1 85.45(3) . . ?
C1 Fe1 Fe2 141.16(11) . . ?
C1 Fe1 S1 97.52(11) . . ?
C1 Fe1 S2 100.95(11) . . ?
C2 Fe1 Fe2 112.24(10) . . ?
C2 Fe1 S1 166.74(11) . . ?
C2 Fe1 S2 89.28(10) . . ?
C2 Fe1 C1 95.43(15) . . ?
C3 Fe1 Fe2 101.21(12) . . ?
C3 Fe1 S1 88.72(11) . . ?
C3 Fe1 S2 153.61(12) . . ?
C3 Fe1 C1 105.33(16) . . ?
C3 Fe1 C2 90.64(15) . . ?
S1 Fe2 Fe1 54.83(2) . . ?
S2 Fe2 Fe1 54.46(2) . . ?
S2 Fe2 S1 85.03(3) . . ?
S2 Fe2 P1 93.35(3) . . ?
P1 Fe2 Fe1 108.90(3) . . ?
P1 Fe2 S1 160.47(4) . . ?
C4 Fe2 Fe1 104.98(11) . . ?
C4 Fe2 S1 86.09(11) . . ?
C4 Fe2 S2 158.75(11) . . ?
C4 Fe2 P1 88.63(10) . . ?
C5 Fe2 Fe1 144.19(10) . . ?
C5 Fe2 S1 102.84(10) . . ?
C5 Fe2 S2 100.55(10) . . ?
C5 Fe2 P1 96.60(10) . . ?
C5 Fe2 C4 100.22(14) . . ?
Fe1 S1 Fe2 70.14(3) . . ?
C6 S1 Fe1 109.61(11) . . ?
C6 S1 Fe2 109.02(11) . . ?
Fe1 S2 Fe2 70.64(3) . . ?
C7 S2 Fe1 108.87(10) . . ?
C7 S2 Fe2 108.68(10) . . ?
C14 P1 Fe2 119.65(10) . . ?
C14 P1 C20 100.12(13) . . ?
C20 P1 Fe2 112.59(10) . . ?
C26 P1 Fe2 114.32(10) . . ?
C26 P1 C14 104.93(13) . . ?
C26 P1 C20 103.12(13) . . ?
C7 O6 C6 114.5(2) . . ?
O1 C1 Fe1 174.9(3) . . ?
O2 C2 Fe1 176.2(3) . . ?
O3 C3 Fe1 178.9(4) . . ?
O4 C4 Fe2 177.2(3) . . ?
O5 C5 Fe2 178.6(3) . . ?
S1 C6 H6A 108.7 . . ?
S1 C6 H6B 108.7 . . ?
O6 C6 S1 114.4(2) . . ?
O6 C6 H6A 108.7 . . ?
O6 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
S2 C7 H7 108.6 . . ?
O6 C7 S2 113.5(2) . . ?
O6 C7 H7 108.6 . . ?
O6 C7 C8 108.9(2) . . ?
C8 C7 S2 108.4(2) . . ?
C8 C7 H7 108.6 . . ?
C9 C8 C7 121.7(3) . . ?
C13 C8 C7 119.2(3) . . ?
C13 C8 C9 119.1(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.5(3) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 121.1(2) . . ?
C15 C14 C19 119.3(3) . . ?
C19 C14 P1 119.5(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P1 117.8(2) . . ?
C25 C20 P1 123.6(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.3(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P1 123.8(2) . . ?
C27 C26 C31 118.8(3) . . ?
C31 C26 P1 117.4(2) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H31 119.7 . . ?

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 C6 O6 -68.1(2) . . . . ?
Fe1 S2 C7 O6 69.2(2) . . . . ?
Fe1 S2 C7 C8 -169.65(17) . . . . ?
Fe2 S1 C6 O6 6.9(3) . . . . ?
Fe2 S2 C7 O6 -6.0(2) . . . . ?
Fe2 S2 C7 C8 115.09(19) . . . . ?
Fe2 P1 C14 C15 -1.4(3) . . . . ?
Fe2 P1 C14 C19 175.1(2) . . . . ?
Fe2 P1 C20 C21 -52.1(3) . . . . ?
Fe2 P1 C20 C25 127.8(3) . . . . ?
Fe2 P1 C26 C27 122.7(2) . . . . ?
Fe2 P1 C26 C31 -54.4(3) . . . . ?
S2 C7 C8 C9 -90.4(3) . . . . ?
S2 C7 C8 C13 88.8(3) . . . . ?
P1 C14 C15 C16 178.6(2) . . . . ?
P1 C14 C19 C18 -179.8(2) . . . . ?
P1 C20 C21 C22 179.6(2) . . . . ?
P1 C20 C25 C24 179.9(3) . . . . ?
P1 C26 C27 C28 -177.9(2) . . . . ?
P1 C26 C31 C30 179.3(2) . . . . ?
O6 C7 C8 C9 33.5(4) . . . . ?
O6 C7 C8 C13 -147.2(3) . . . . ?
C6 O6 C7 S2 -71.3(3) . . . . ?
C6 O6 C7 C8 167.8(2) . . . . ?
C7 O6 C6 S1 71.1(3) . . . . ?
C7 C8 C9 C10 178.0(3) . . . . ?
C7 C8 C13 C12 -178.8(3) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C14 P1 C20 C21 76.1(3) . . . . ?
C14 P1 C20 C25 -103.9(3) . . . . ?
C14 P1 C26 C27 -10.3(3) . . . . ?
C14 P1 C26 C31 172.6(2) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C14 C19 C18 -3.1(4) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C14 1.8(5) . . . . ?
C19 C14 C15 C16 2.0(4) . . . . ?
C20 P1 C14 C15 -124.9(2) . . . . ?
C20 P1 C14 C19 51.7(3) . . . . ?
C20 P1 C26 C27 -114.7(3) . . . . ?
C20 P1 C26 C31 68.2(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C23 C24 C25 C20 0.9(6) . . . . ?
C25 C20 C21 C22 -0.3(5) . . . . ?
C26 P1 C14 C15 128.5(2) . . . . ?
C26 P1 C14 C19 -54.9(3) . . . . ?
C26 P1 C20 C21 -175.8(2) . . . . ?
C26 P1 C20 C25 4.1(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C26 C31 C30 2.0(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C26 -1.7(5) . . . . ?
C31 C26 C27 C28 -0.7(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_mo_0112_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2083415'
loop_
_audit_author_name
_audit_author_address
'Pei-Hua Zhao' 'North University of China'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H38 Fe2 O5 P2 S2'
_chemical_formula_sum            'C48 H38 Fe2 O5 P2 S2'
_chemical_formula_weight         932.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3643(5)
_cell_length_b                   18.3822(7)
_cell_length_c                   17.9936(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.0960(10)
_cell_angle_gamma                90
_cell_volume                     4461.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0629 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.4094. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                7250
_reflns_number_total             9129
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.529
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.074
_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)+(0.1334P)²+8.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2419
_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 Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87262(5) 0.66990(4) 0.11147(4) 0.0476(2) Uani 1 1 d . . . . .
Fe2 Fe 0.69636(5) 0.68858(4) 0.02131(5) 0.0536(2) Uani 1 1 d . . . . .
S1 S 0.75648(8) 0.72762(7) 0.14881(7) 0.0483(3) Uani 1 1 d . . . . .
S2 S 0.82717(9) 0.75165(7) 0.01025(7) 0.0514(3) Uani 1 1 d . . . . .
P1 P 1.02091(9) 0.70660(7) 0.19265(7) 0.0462(3) Uani 1 1 d . . . . .
P2 P 0.55545(10) 0.75172(7) -0.03155(9) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.6972(4) 0.6087(3) -0.1188(3) 0.1050(19) Uani 1 1 d . . . . .
O2 O 0.6022(4) 0.5712(2) 0.0780(3) 0.0905(15) Uani 1 1 d . . . . .
O3 O 0.9337(4) 0.5623(3) 0.0186(3) 0.0873(15) Uani 1 1 d . . . . .
O4 O 0.8506(3) 0.5520(2) 0.2117(3) 0.0661(10) Uani 1 1 d . . . . .
O5 O 0.7542(3) 0.8608(2) 0.0776(2) 0.0564(8) Uani 1 1 d . . . . .
C1 C 0.6948(5) 0.6405(4) -0.0649(4) 0.0739(17) Uani 1 1 d . . . . .
C2 C 0.6390(4) 0.6166(3) 0.0542(4) 0.0686(15) Uani 1 1 d . . . . .
C3 C 0.9127(4) 0.6070(3) 0.0543(3) 0.0620(13) Uani 1 1 d . . . . .
C4 C 0.8611(4) 0.5983(3) 0.1737(3) 0.0549(12) Uani 1 1 d . . . . .
C5 C 0.7672(4) 0.8269(3) 0.1510(3) 0.0478(10) Uani 1 1 d . . . . .
H5A H 0.7175 0.8470 0.1722 0.057 Uiso 1 1 calc R . . . .
H5B H 0.8336 0.8401 0.1884 0.057 Uiso 1 1 calc R . . . .
C6 C 0.8318(4) 0.8460(3) 0.0497(3) 0.0544(11) Uani 1 1 d . . . . .
H6 H 0.8954 0.8512 0.0952 0.065 Uiso 1 1 calc R . . . .
C7 C 0.8327(4) 0.9007(3) -0.0119(3) 0.0564(12) Uani 1 1 d . . . . .
C8 C 0.9121(6) 0.9056(4) -0.0376(5) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.9668 0.8737 -0.0164 0.105 Uiso 1 1 calc R . . . .
C9 C 0.9135(7) 0.9572(5) -0.0948(6) 0.109(3) Uani 1 1 d . . . . .
H9 H 0.9682 0.9600 -0.1130 0.130 Uiso 1 1 calc R . . . .
C10 C 0.8350(6) 1.0028(4) -0.1236(5) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.8354 1.0376 -0.1625 0.107 Uiso 1 1 calc R . . . .
C11 C 0.7557(6) 1.0005(4) -0.0988(4) 0.0775(17) Uani 1 1 d . . . . .
H11 H 0.7020 1.0334 -0.1198 0.093 Uiso 1 1 calc R . . . .
C12 C 0.7544(5) 0.9490(3) -0.0419(4) 0.0656(14) Uani 1 1 d . . . . .
H12 H 0.6997 0.9471 -0.0237 0.079 Uiso 1 1 calc R . . . .
C13 C 0.5377(4) 0.8088(3) -0.1190(3) 0.0588(12) Uani 1 1 d . . . . .
C14 C 0.4451(5) 0.8416(4) -0.1588(4) 0.0760(17) Uani 1 1 d . . . . .
H14 H 0.3921 0.8359 -0.1391 0.091 Uiso 1 1 calc R . . . .
C15 C 0.4315(6) 0.8823(4) -0.2267(5) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.3696 0.9053 -0.2525 0.113 Uiso 1 1 calc R . . . .
C16 C 0.5079(6) 0.8896(4) -0.2571(4) 0.0823(19) Uani 1 1 d . . . . .
H16 H 0.4976 0.9166 -0.3042 0.099 Uiso 1 1 calc R . . . .
C17 C 0.5990(5) 0.8574(4) -0.2187(4) 0.0765(17) Uani 1 1 d . . . . .
H17 H 0.6515 0.8632 -0.2389 0.092 Uiso 1 1 calc R . . . .
C18 C 0.6136(5) 0.8164(3) -0.1502(3) 0.0671(15) Uani 1 1 d . . . . .
H18 H 0.6757 0.7936 -0.1247 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5279(3) 0.8102(3) 0.0407(3) 0.0527(11) Uani 1 1 d . . . . .
C20 C 0.5207(4) 0.8861(3) 0.0336(4) 0.0625(13) Uani 1 1 d . . . . .
H20 H 0.5217 0.9090 -0.0134 0.075 Uiso 1 1 calc R . . . .
C21 C 0.5119(5) 0.9277(3) 0.0952(4) 0.0694(15) Uani 1 1 d . . . . .
H21 H 0.5063 0.9791 0.0897 0.083 Uiso 1 1 calc R . . . .
C22 C 0.5114(4) 0.8956(4) 0.1637(4) 0.0700(15) Uani 1 1 d . . . . .
H22 H 0.5068 0.9248 0.2059 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5176(4) 0.8203(4) 0.1716(4) 0.0662(15) Uani 1 1 d . . . . .
H23 H 0.5170 0.7978 0.2189 0.079 Uiso 1 1 calc R . . . .
C24 C 0.5247(4) 0.7790(3) 0.1101(3) 0.0569(12) Uani 1 1 d . . . . .
H24 H 0.5275 0.7275 0.1152 0.068 Uiso 1 1 calc R . . . .
C25 C 0.4461(4) 0.6930(3) -0.0689(4) 0.0646(14) Uani 1 1 d . . . . .
C26 C 0.3635(5) 0.7006(5) -0.0481(6) 0.107(3) Uani 1 1 d . . . . .
H26 H 0.3608 0.7380 -0.0125 0.128 Uiso 1 1 calc R . . . .
C27 C 0.2834(6) 0.6538(6) -0.0789(8) 0.137(5) Uani 1 1 d . . . . .
H27 H 0.2257 0.6600 -0.0652 0.165 Uiso 1 1 calc R . . . .
C28 C 0.2873(5) 0.5988(4) -0.1288(6) 0.101(3) Uani 1 1 d . . . . .
H28 H 0.2335 0.5657 -0.1478 0.122 Uiso 1 1 calc R . . . .
C29 C 0.3659(5) 0.5915(4) -0.1509(4) 0.082(2) Uani 1 1 d . . . . .
H29 H 0.3674 0.5539 -0.1867 0.099 Uiso 1 1 calc R . . . .
C30 C 0.4462(5) 0.6387(3) -0.1219(4) 0.0694(15) Uani 1 1 d . . . . .
H30 H 0.5017 0.6334 -0.1388 0.083 Uiso 1 1 calc R . . . .
C31 C 1.1108(4) 0.7444(3) 0.1509(3) 0.0510(11) Uani 1 1 d . . . . .
C32 C 1.0906(4) 0.7487(4) 0.0714(3) 0.0638(14) Uani 1 1 d . . . . .
H32 H 1.0280 0.7330 0.0363 0.077 Uiso 1 1 calc R . . . .
C33 C 1.1602(5) 0.7757(4) 0.0411(4) 0.0779(18) Uani 1 1 d . . . . .
H33 H 1.1449 0.7786 -0.0145 0.094 Uiso 1 1 calc R . . . .
C34 C 1.2509(5) 0.7982(3) 0.0912(4) 0.0701(16) Uani 1 1 d . . . . .
H34 H 1.2982 0.8171 0.0702 0.084 Uiso 1 1 calc R . . . .
C35 C 1.2734(4) 0.7935(4) 0.1712(4) 0.0664(14) Uani 1 1 d . . . . .
H35 H 1.3367 0.8086 0.2059 0.080 Uiso 1 1 calc R . . . .
C36 C 1.2039(4) 0.7667(3) 0.2020(3) 0.0600(13) Uani 1 1 d . . . . .
H36 H 1.2196 0.7634 0.2576 0.072 Uiso 1 1 calc R . . . .
C37 C 1.0993(4) 0.6367(3) 0.2561(3) 0.0526(11) Uani 1 1 d . . . . .
C38 C 1.1390(6) 0.6404(4) 0.3370(4) 0.083(2) Uani 1 1 d . . . . .
H38 H 1.1230 0.6805 0.3636 0.100 Uiso 1 1 calc R . . . .
C39 C 1.2022(6) 0.5864(5) 0.3808(4) 0.096(2) Uani 1 1 d . . . . .
H39 H 1.2287 0.5906 0.4368 0.115 Uiso 1 1 calc R . . . .
C40 C 1.2264(5) 0.5286(3) 0.3455(4) 0.0731(17) Uani 1 1 d . . . . .
H40 H 1.2687 0.4918 0.3761 0.088 Uiso 1 1 calc R . . . .
C41 C 1.1885(4) 0.5237(3) 0.2635(5) 0.0752(17) Uani 1 1 d . . . . .
H41 H 1.2065 0.4839 0.2374 0.090 Uiso 1 1 calc R . . . .
C42 C 1.1245(4) 0.5768(3) 0.2198(4) 0.0651(14) Uani 1 1 d . . . . .
H42 H 1.0973 0.5722 0.1638 0.078 Uiso 1 1 calc R . . . .
C43 C 1.0104(3) 0.7761(3) 0.2616(3) 0.0473(10) Uani 1 1 d . . . . .
C44 C 1.0366(4) 0.8479(3) 0.2567(3) 0.0542(11) Uani 1 1 d . . . . .
H44 H 1.0697 0.8607 0.2211 0.065 Uiso 1 1 calc R . . . .
C45 C 1.0155(4) 0.9015(3) 0.3027(4) 0.0631(13) Uani 1 1 d . . . . .
H45 H 1.0332 0.9506 0.2979 0.076 Uiso 1 1 calc R . . . .
C46 C 0.9686(4) 0.8833(3) 0.3555(3) 0.0633(14) Uani 1 1 d . . . . .
H46 H 0.9553 0.9196 0.3881 0.076 Uiso 1 1 calc R . . . .
C47 C 0.9412(4) 0.8121(3) 0.3605(3) 0.0599(13) Uani 1 1 d . . . . .
H47 H 0.9081 0.7997 0.3962 0.072 Uiso 1 1 calc R . . . .
C48 C 0.9614(4) 0.7585(3) 0.3143(3) 0.0533(11) Uani 1 1 d . . . . .
H48 H 0.9419 0.7097 0.3183 0.064 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 2.5176(10) . ?
Fe1 S1 2.2650(13) . ?
Fe1 S2 2.2769(15) . ?
Fe1 P1 2.2332(14) . ?
Fe1 C3 1.771(6) . ?
Fe1 C4 1.771(6) . ?
Fe2 S1 2.2721(14) . ?
Fe2 S2 2.2741(15) . ?
Fe2 P2 2.2417(15) . ?
Fe2 C1 1.779(6) . ?
Fe2 C2 1.766(7) . ?
S1 C5 1.830(5) . ?
S2 C6 1.866(5) . ?
P1 C31 1.838(5) . ?
P1 C37 1.827(5) . ?
P1 C43 1.822(5) . ?
P2 C13 1.835(6) . ?
P2 C19 1.831(5) . ?
P2 C25 1.833(6) . ?
O1 C1 1.144(8) . ?
O2 C2 1.145(8) . ?
O3 C3 1.144(7) . ?
O4 C4 1.134(7) . ?
O5 C5 1.413(6) . ?
O5 C6 1.397(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.500(7) . ?
C7 C8 1.373(9) . ?
C7 C12 1.389(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(8) . ?
C13 C18 1.394(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(7) . ?
C19 C24 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(10) . ?
C25 C30 1.381(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.327(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(7) . ?
C31 C36 1.399(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(8) . ?
C37 C42 1.391(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.343(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 C48 1.400(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 56.43(4) . . ?
S1 Fe1 S2 83.69(5) . . ?
S2 Fe1 Fe2 56.36(4) . . ?
P1 Fe1 Fe2 154.47(5) . . ?
P1 Fe1 S1 107.38(5) . . ?
P1 Fe1 S2 105.71(5) . . ?
C3 Fe1 Fe2 99.82(19) . . ?
C3 Fe1 S1 153.9(2) . . ?
C3 Fe1 S2 91.58(18) . . ?
C3 Fe1 P1 98.6(2) . . ?
C3 Fe1 C4 90.1(3) . . ?
C4 Fe1 Fe2 102.52(17) . . ?
C4 Fe1 S1 85.55(16) . . ?
C4 Fe1 S2 158.77(17) . . ?
C4 Fe1 P1 94.95(17) . . ?
S1 Fe2 Fe1 56.16(4) . . ?
S1 Fe2 S2 83.60(5) . . ?
S2 Fe2 Fe1 56.47(4) . . ?
P2 Fe2 Fe1 154.89(5) . . ?
P2 Fe2 S1 103.85(5) . . ?
P2 Fe2 S2 110.59(6) . . ?
C1 Fe2 Fe1 101.7(2) . . ?
C1 Fe2 S1 157.5(2) . . ?
C1 Fe2 S2 86.6(2) . . ?
C1 Fe2 P2 98.5(2) . . ?
C2 Fe2 Fe1 99.41(19) . . ?
C2 Fe2 S1 87.6(2) . . ?
C2 Fe2 S2 155.02(19) . . ?
C2 Fe2 P2 94.19(19) . . ?
C2 Fe2 C1 93.0(3) . . ?
Fe1 S1 Fe2 67.41(4) . . ?
C5 S1 Fe1 114.08(16) . . ?
C5 S1 Fe2 109.68(16) . . ?
Fe2 S2 Fe1 67.17(4) . . ?
C6 S2 Fe1 110.26(18) . . ?
C6 S2 Fe2 111.28(17) . . ?
C31 P1 Fe1 119.53(17) . . ?
C37 P1 Fe1 116.15(17) . . ?
C37 P1 C31 98.8(2) . . ?
C43 P1 Fe1 111.93(16) . . ?
C43 P1 C31 104.3(2) . . ?
C43 P1 C37 104.2(2) . . ?
C13 P2 Fe2 119.9(2) . . ?
C19 P2 Fe2 112.72(17) . . ?
C19 P2 C13 105.9(2) . . ?
C19 P2 C25 103.8(3) . . ?
C25 P2 Fe2 112.67(18) . . ?
C25 P2 C13 100.0(3) . . ?
C6 O5 C5 112.6(4) . . ?
O1 C1 Fe2 177.4(6) . . ?
O2 C2 Fe2 177.5(6) . . ?
O3 C3 Fe1 174.5(6) . . ?
O4 C4 Fe1 177.7(5) . . ?
S1 C5 H5A 108.3 . . ?
S1 C5 H5B 108.3 . . ?
O5 C5 S1 115.8(3) . . ?
O5 C5 H5A 108.3 . . ?
O5 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
S2 C6 H6 107.7 . . ?
O5 C6 S2 112.9(4) . . ?
O5 C6 H6 107.7 . . ?
O5 C6 C7 110.2(4) . . ?
C7 C6 S2 110.5(4) . . ?
C7 C6 H6 107.7 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 C12 118.8(6) . . ?
C12 C7 C6 120.3(5) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(7) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.5(7) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.3(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P2 120.6(5) . . ?
C18 C13 P2 120.4(4) . . ?
C18 C13 C14 118.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.6(6) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P2 123.1(4) . . ?
C24 C19 P2 118.6(4) . . ?
C24 C19 C20 117.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(5) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 P2 123.7(5) . . ?
C26 C25 C30 118.0(6) . . ?
C30 C25 P2 118.3(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(8) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.8(7) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P1 121.7(4) . . ?
C32 C31 C36 118.9(5) . . ?
C36 C31 P1 119.3(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P1 124.8(5) . . ?
C38 C37 C42 117.2(5) . . ?
C42 C37 P1 117.9(4) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(7) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(6) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(6) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 P1 122.6(4) . . ?
C44 C43 C48 118.2(5) . . ?
C48 C43 P1 118.6(4) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(5) . . ?
C47 C48 H48 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 S2 0.95 2.76 3.617(6) 151.1 .
C32 H32 S2 0.95 2.78 3.560(6) 139.9 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C5 O5 62.9(4) . . . . ?
Fe1 S2 C6 O5 -73.2(4) . . . . ?
Fe1 S2 C6 C7 162.8(3) . . . . ?
Fe1 P1 C31 C32 -2.1(5) . . . . ?
Fe1 P1 C31 C36 -179.4(4) . . . . ?
Fe1 P1 C37 C38 -124.1(5) . . . . ?
Fe1 P1 C37 C42 59.0(5) . . . . ?
Fe1 P1 C43 C44 -109.8(4) . . . . ?
Fe1 P1 C43 C48 61.1(4) . . . . ?
Fe2 S1 C5 O5 -10.4(4) . . . . ?
Fe2 S2 C6 O5 -0.7(4) . . . . ?
Fe2 S2 C6 C7 -124.7(3) . . . . ?
Fe2 P2 C13 C14 172.1(4) . . . . ?
Fe2 P2 C13 C18 -3.7(5) . . . . ?
Fe2 P2 C19 C20 118.7(4) . . . . ?
Fe2 P2 C19 C24 -54.0(4) . . . . ?
Fe2 P2 C25 C26 127.3(7) . . . . ?
Fe2 P2 C25 C30 -53.8(5) . . . . ?
S2 C6 C7 C8 -66.4(7) . . . . ?
S2 C6 C7 C12 115.7(5) . . . . ?
P1 C31 C32 C33 -178.3(5) . . . . ?
P1 C31 C36 C35 178.3(5) . . . . ?
P1 C37 C38 C39 -176.7(7) . . . . ?
P1 C37 C42 C41 176.0(5) . . . . ?
P1 C43 C44 C45 171.1(4) . . . . ?
P1 C43 C48 C47 -172.0(4) . . . . ?
P2 C13 C14 C15 -177.5(6) . . . . ?
P2 C13 C18 C17 177.4(5) . . . . ?
P2 C19 C20 C21 -171.9(5) . . . . ?
P2 C19 C24 C23 171.2(4) . . . . ?
P2 C25 C26 C27 -179.9(9) . . . . ?
P2 C25 C30 C29 178.7(5) . . . . ?
O5 C6 C7 C8 168.1(6) . . . . ?
O5 C6 C7 C12 -9.8(7) . . . . ?
C5 O5 C6 S2 74.5(5) . . . . ?
C5 O5 C6 C7 -161.4(4) . . . . ?
C6 O5 C5 S1 -69.0(5) . . . . ?
C6 C7 C8 C9 -179.6(7) . . . . ?
C6 C7 C12 C11 179.4(5) . . . . ?
C7 C8 C9 C10 0.8(14) . . . . ?
C8 C7 C12 C11 1.5(9) . . . . ?
C8 C9 C10 C11 0.3(15) . . . . ?
C9 C10 C11 C12 -0.4(13) . . . . ?
C10 C11 C12 C7 -0.5(10) . . . . ?
C12 C7 C8 C9 -1.6(12) . . . . ?
C13 P2 C19 C20 -14.2(5) . . . . ?
C13 P2 C19 C24 173.0(4) . . . . ?
C13 P2 C25 C26 -104.2(7) . . . . ?
C13 P2 C25 C30 74.7(5) . . . . ?
C13 C14 C15 C16 1.6(12) . . . . ?
C14 C13 C18 C17 1.5(9) . . . . ?
C14 C15 C16 C17 -1.4(12) . . . . ?
C15 C16 C17 C18 1.3(11) . . . . ?
C16 C17 C18 C13 -1.4(10) . . . . ?
C18 C13 C14 C15 -1.7(10) . . . . ?
C19 P2 C13 C14 -59.1(5) . . . . ?
C19 P2 C13 C18 125.2(5) . . . . ?
C19 P2 C25 C26 5.0(8) . . . . ?
C19 P2 C25 C30 -176.1(5) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C22 C23 C24 C19 1.3(8) . . . . ?
C24 C19 C20 C21 0.9(8) . . . . ?
C25 P2 C13 C14 48.5(5) . . . . ?
C25 P2 C13 C18 -127.2(5) . . . . ?
C25 P2 C19 C20 -119.1(5) . . . . ?
C25 P2 C19 C24 68.2(4) . . . . ?
C25 C26 C27 C28 1.4(18) . . . . ?
C26 C25 C30 C29 -2.3(10) . . . . ?
C26 C27 C28 C29 -2.8(17) . . . . ?
C27 C28 C29 C30 1.6(13) . . . . ?
C28 C29 C30 C25 1.0(10) . . . . ?
C30 C25 C26 C27 1.1(14) . . . . ?
C31 P1 C37 C38 106.7(6) . . . . ?
C31 P1 C37 C42 -70.2(5) . . . . ?
C31 P1 C43 C44 20.8(5) . . . . ?
C31 P1 C43 C48 -168.3(4) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
C32 C31 C36 C35 0.9(8) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C34 C35 C36 C31 0.0(9) . . . . ?
C36 C31 C32 C33 -1.1(9) . . . . ?
C37 P1 C31 C32 124.8(5) . . . . ?
C37 P1 C31 C36 -52.5(5) . . . . ?
C37 P1 C43 C44 123.9(4) . . . . ?
C37 P1 C43 C48 -65.2(4) . . . . ?
C37 C38 C39 C40 -0.2(14) . . . . ?
C38 C37 C42 C41 -1.1(9) . . . . ?
C38 C39 C40 C41 1.1(13) . . . . ?
C39 C40 C41 C42 -1.9(10) . . . . ?
C40 C41 C42 C37 2.0(10) . . . . ?
C42 C37 C38 C39 0.2(11) . . . . ?
C43 P1 C31 C32 -128.0(5) . . . . ?
C43 P1 C31 C36 54.7(5) . . . . ?
C43 P1 C37 C38 -0.5(6) . . . . ?
C43 P1 C37 C42 -177.4(4) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C44 C43 C48 C47 -0.8(7) . . . . ?
C44 C45 C46 C47 -1.5(9) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C46 C47 C48 C43 0.2(8) . . . . ?
C48 C43 C44 C45 0.2(8) . . . . ?

_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_mo_1127_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2083417'
loop_
_audit_author_name
_audit_author_address
'Pei-Hua Zhao' 'North University of China'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 Fe2 O5 P2 S2'
_chemical_formula_sum            'C42 H34 Fe2 O5 P2 S2'
_chemical_formula_weight         856.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2009(6)
_cell_length_b                   13.4863(10)
_cell_length_c                   16.7738(12)
_cell_angle_alpha                77.342(4)
_cell_angle_beta                 89.522(4)
_cell_angle_gamma                70.674(4)
_cell_volume                     1911.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.0274
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0874 before and 0.0808 after correction. The Ratio of minimum to maximum transmission is 0.4051. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                5174
_reflns_number_total             7545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.141
_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)+6.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1342
_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:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.62095(9) 0.90393(6) 0.30365(5) 0.0314(2) Uani 1 1 d . . . . .
Fe2 Fe 0.41483(9) 1.08627(6) 0.25862(5) 0.0316(2) Uani 1 1 d . . . . .
S1 S 0.63933(16) 1.05596(12) 0.33199(9) 0.0354(3) Uani 1 1 d . . . . .
S2 S 0.57692(17) 1.00237(12) 0.17198(9) 0.0356(3) Uani 1 1 d . . . . .
P1 P 0.86030(17) 0.78405(12) 0.31649(9) 0.0313(3) Uani 1 1 d . . . . .
P2 P 0.32682(17) 1.26110(12) 0.19437(9) 0.0325(3) Uani 1 1 d . . . . .
O1 O 0.5523(5) 0.8488(4) 0.4750(3) 0.0478(11) Uani 1 1 d . . . . .
O2 O 0.4579(5) 0.7747(3) 0.2503(3) 0.0450(10) Uani 1 1 d . . . . .
O3 O 0.2574(5) 1.0858(4) 0.4103(3) 0.0584(13) Uani 1 1 d . . . . .
O4 O 0.1664(5) 1.0378(4) 0.1866(3) 0.0557(12) Uani 1 1 d . . . . .
O5 O 0.7164(5) 1.1526(4) 0.1849(3) 0.0551(12) Uani 1 1 d . . . . .
C1 C 0.5801(7) 0.8692(5) 0.4071(4) 0.0376(14) Uani 1 1 d . . . . .
C2 C 0.5248(6) 0.8242(5) 0.2720(3) 0.0366(13) Uani 1 1 d . . . . .
C3 C 0.3216(7) 1.0895(5) 0.3499(4) 0.0397(14) Uani 1 1 d . . . . .
C4 C 0.2659(7) 1.0568(5) 0.2146(4) 0.0375(13) Uani 1 1 d . . . . .
C5 C 0.7718(7) 1.1064(5) 0.2661(4) 0.0452(16) Uani 1 1 d . . . . .
H5A H 0.7966 1.1608 0.2893 0.054 Uiso 1 1 calc R . . . .
H5B H 0.8691 1.0457 0.2674 0.054 Uiso 1 1 calc R . . . .
C6 C 0.7152(7) 1.0735(5) 0.1411(4) 0.0438(15) Uani 1 1 d . . . . .
H6A H 0.8201 1.0192 0.1473 0.053 Uiso 1 1 calc R . . . .
H6B H 0.6923 1.1092 0.0821 0.053 Uiso 1 1 calc R . . . .
C7 C 0.9524(6) 0.7724(5) 0.2197(4) 0.0367(13) Uani 1 1 d . . . . .
C8 C 1.0402(7) 0.8362(5) 0.1877(4) 0.0393(14) Uani 1 1 d . . . . .
H8 H 1.0628 0.8809 0.2188 0.047 Uiso 1 1 calc R . . . .
C9 C 1.0951(7) 0.8349(5) 0.1101(4) 0.0495(17) Uani 1 1 d . . . . .
H9 H 1.1529 0.8800 0.0879 0.059 Uiso 1 1 calc R . . . .
C10 C 1.0655(7) 0.7682(5) 0.0653(4) 0.0474(17) Uani 1 1 d . . . . .
H10 H 1.1028 0.7669 0.0124 0.057 Uiso 1 1 calc R . . . .
C11 C 0.9820(8) 0.7040(6) 0.0981(4) 0.0493(17) Uani 1 1 d . . . . .
H11 H 0.9626 0.6577 0.0674 0.059 Uiso 1 1 calc R . . . .
C12 C 0.9251(6) 0.7046(5) 0.1743(4) 0.0395(14) Uani 1 1 d . . . . .
H12 H 0.8676 0.6590 0.1958 0.047 Uiso 1 1 calc R . . . .
C13 C 1.0049(6) 0.8014(4) 0.3824(3) 0.0329(12) Uani 1 1 d . . . . .
C14 C 0.9567(6) 0.8550(4) 0.4445(3) 0.0338(13) Uani 1 1 d . . . . .
H14 H 0.8494 0.8872 0.4497 0.041 Uiso 1 1 calc R . . . .
C15 C 1.0625(7) 0.8624(5) 0.4993(4) 0.0384(14) Uani 1 1 d . . . . .
H15 H 1.0275 0.8981 0.5424 0.046 Uiso 1 1 calc R . . . .
C16 C 1.2179(7) 0.8181(5) 0.4914(4) 0.0408(14) Uani 1 1 d . . . . .
H16 H 1.2909 0.8247 0.5278 0.049 Uiso 1 1 calc R . . . .
C17 C 1.2669(7) 0.7644(5) 0.4303(4) 0.0440(15) Uani 1 1 d . . . . .
H17 H 1.3744 0.7328 0.4254 0.053 Uiso 1 1 calc R . . . .
C18 C 1.1639(6) 0.7554(5) 0.3763(4) 0.0380(14) Uani 1 1 d . . . . .
H18 H 1.2005 0.7177 0.3345 0.046 Uiso 1 1 calc R . . . .
C19 C 0.8781(6) 0.6422(4) 0.3622(3) 0.0318(12) Uani 1 1 d . . . . .
C20 C 0.7575(7) 0.6178(5) 0.4019(4) 0.0402(14) Uani 1 1 d . . . . .
H20 H 0.6627 0.6737 0.4032 0.048 Uiso 1 1 calc R . . . .
C21 C 0.7748(7) 0.5107(5) 0.4401(4) 0.0443(15) Uani 1 1 d . . . . .
H21 H 0.6918 0.4945 0.4675 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9109(8) 0.4292(5) 0.4383(4) 0.0467(16) Uani 1 1 d . . . . .
H22 H 0.9222 0.3567 0.4641 0.056 Uiso 1 1 calc R . . . .
C23 C 1.0319(8) 0.4532(5) 0.3986(4) 0.0456(16) Uani 1 1 d . . . . .
H23 H 1.1262 0.3971 0.3967 0.055 Uiso 1 1 calc R . . . .
C24 C 1.0150(7) 0.5592(5) 0.3617(4) 0.0404(14) Uani 1 1 d . . . . .
H24 H 1.0991 0.5751 0.3354 0.048 Uiso 1 1 calc R . . . .
C25 C 0.1145(6) 1.3233(4) 0.1804(3) 0.0330(12) Uani 1 1 d . . . . .
C26 C 0.0354(7) 1.3851(5) 0.1067(4) 0.0443(15) Uani 1 1 d . . . . .
H26 H 0.0902 1.3933 0.0588 0.053 Uiso 1 1 calc R . . . .
C27 C -0.1246(8) 1.4353(6) 0.1023(4) 0.0537(18) Uani 1 1 d . . . . .
H27 H -0.1779 1.4771 0.0513 0.064 Uiso 1 1 calc R . . . .
C28 C -0.2055(7) 1.4250(5) 0.1709(4) 0.0501(17) Uani 1 1 d . . . . .
H28 H -0.3142 1.4601 0.1677 0.060 Uiso 1 1 calc R . . . .
C29 C -0.1282(7) 1.3636(5) 0.2441(4) 0.0460(16) Uani 1 1 d . . . . .
H29 H -0.1838 1.3561 0.2918 0.055 Uiso 1 1 calc R . . . .
C30 C 0.0318(7) 1.3118(5) 0.2493(4) 0.0433(15) Uani 1 1 d . . . . .
H30 H 0.0840 1.2686 0.3002 0.052 Uiso 1 1 calc R . . . .
C31 C 0.3858(6) 1.2847(4) 0.0898(3) 0.0328(12) Uani 1 1 d . . . . .
C32 C 0.4795(6) 1.3458(4) 0.0632(4) 0.0355(13) Uani 1 1 d . . . . .
H32 H 0.5073 1.3841 0.0985 0.043 Uiso 1 1 calc R . . . .
C33 C 0.5329(7) 1.3513(5) -0.0151(4) 0.0420(15) Uani 1 1 d . . . . .
H33 H 0.5961 1.3939 -0.0331 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4951(7) 1.2955(5) -0.0670(4) 0.0433(15) Uani 1 1 d . . . . .
H34 H 0.5310 1.3001 -0.1205 0.052 Uiso 1 1 calc R . . . .
C35 C 0.4045(7) 1.2330(5) -0.0401(4) 0.0437(15) Uani 1 1 d . . . . .
H35 H 0.3797 1.1932 -0.0749 0.052 Uiso 1 1 calc R . . . .
C36 C 0.3498(7) 1.2278(5) 0.0365(4) 0.0401(14) Uani 1 1 d . . . . .
H36 H 0.2864 1.1850 0.0538 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3714(6) 1.3615(4) 0.2393(3) 0.0318(12) Uani 1 1 d . . . . .
C38 C 0.4592(7) 1.3312(5) 0.3131(4) 0.0385(14) Uani 1 1 d . . . . .
H38 H 0.4960 1.2574 0.3414 0.046 Uiso 1 1 calc R . . . .
C39 C 0.4937(7) 1.4068(5) 0.3459(4) 0.0438(15) Uani 1 1 d . . . . .
H39 H 0.5546 1.3848 0.3962 0.053 Uiso 1 1 calc R . . . .
C40 C 0.4401(7) 1.5137(5) 0.3058(4) 0.0440(15) Uani 1 1 d . . . . .
H40 H 0.4671 1.5652 0.3275 0.053 Uiso 1 1 calc R . . . .
C41 C 0.3466(6) 1.5469(5) 0.2337(4) 0.0385(14) Uani 1 1 d . . . . .
H41 H 0.3064 1.6212 0.2069 0.046 Uiso 1 1 calc R . . . .
C42 C 0.3125(6) 1.4708(4) 0.2011(3) 0.0342(13) Uani 1 1 d . . . . .
H42 H 0.2478 1.4934 0.1521 0.041 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 2.5174(11) . ?
Fe1 S1 2.2620(16) . ?
Fe1 S2 2.2757(17) . ?
Fe1 P1 2.2380(16) . ?
Fe1 C1 1.767(6) . ?
Fe1 C2 1.763(6) . ?
Fe2 S1 2.2828(16) . ?
Fe2 S2 2.2769(16) . ?
Fe2 P2 2.2391(17) . ?
Fe2 C3 1.751(6) . ?
Fe2 C4 1.757(6) . ?
S1 C5 1.835(6) . ?
S2 C6 1.840(6) . ?
P1 C7 1.838(6) . ?
P1 C13 1.841(6) . ?
P1 C19 1.851(6) . ?
P2 C25 1.847(6) . ?
P2 C31 1.824(6) . ?
P2 C37 1.840(6) . ?
O1 C1 1.158(7) . ?
O2 C2 1.158(7) . ?
O3 C3 1.168(7) . ?
O4 C4 1.158(7) . ?
O5 C5 1.390(7) . ?
O5 C6 1.424(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.390(8) . ?
C7 C12 1.393(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(7) . ?
C13 C18 1.400(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(8) . ?
C19 C24 1.382(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(8) . ?
C25 C30 1.387(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(8) . ?
C31 C36 1.404(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(8) . ?
C37 C42 1.393(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(8) . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 56.76(4) . . ?
S1 Fe1 S2 83.93(6) . . ?
S2 Fe1 Fe2 56.45(4) . . ?
P1 Fe1 Fe2 155.87(6) . . ?
P1 Fe1 S1 107.22(6) . . ?
P1 Fe1 S2 107.44(6) . . ?
C1 Fe1 Fe2 100.01(19) . . ?
C1 Fe1 S1 86.36(19) . . ?
C1 Fe1 S2 156.0(2) . . ?
C1 Fe1 P1 96.4(2) . . ?
C2 Fe1 Fe2 99.12(19) . . ?
C2 Fe1 S1 155.25(19) . . ?
C2 Fe1 S2 86.51(19) . . ?
C2 Fe1 P1 97.41(19) . . ?
C2 Fe1 C1 93.4(3) . . ?
S1 Fe2 Fe1 55.97(4) . . ?
S2 Fe2 Fe1 56.41(4) . . ?
S2 Fe2 S1 83.43(6) . . ?
P2 Fe2 Fe1 153.86(6) . . ?
P2 Fe2 S1 107.49(6) . . ?
P2 Fe2 S2 105.12(6) . . ?
C3 Fe2 Fe1 98.5(2) . . ?
C3 Fe2 S1 88.1(2) . . ?
C3 Fe2 S2 153.8(2) . . ?
C3 Fe2 P2 101.1(2) . . ?
C3 Fe2 C4 90.6(3) . . ?
C4 Fe2 Fe1 103.1(2) . . ?
C4 Fe2 S1 158.5(2) . . ?
C4 Fe2 S2 88.40(19) . . ?
C4 Fe2 P2 93.9(2) . . ?
Fe1 S1 Fe2 67.27(5) . . ?
C5 S1 Fe1 111.4(2) . . ?
C5 S1 Fe2 110.3(2) . . ?
Fe1 S2 Fe2 67.14(5) . . ?
C6 S2 Fe1 113.9(2) . . ?
C6 S2 Fe2 108.99(19) . . ?
C7 P1 Fe1 115.05(19) . . ?
C7 P1 C13 104.3(3) . . ?
C7 P1 C19 101.8(3) . . ?
C13 P1 Fe1 117.31(18) . . ?
C13 P1 C19 100.6(2) . . ?
C19 P1 Fe1 115.60(18) . . ?
C25 P2 Fe2 115.24(19) . . ?
C31 P2 Fe2 112.52(18) . . ?
C31 P2 C25 102.8(3) . . ?
C31 P2 C37 104.7(3) . . ?
C37 P2 Fe2 120.08(19) . . ?
C37 P2 C25 99.3(2) . . ?
C5 O5 C6 112.0(5) . . ?
O1 C1 Fe1 178.6(5) . . ?
O2 C2 Fe1 177.9(5) . . ?
O3 C3 Fe2 175.6(6) . . ?
O4 C4 Fe2 179.0(6) . . ?
S1 C5 H5A 108.5 . . ?
S1 C5 H5B 108.5 . . ?
O5 C5 S1 115.1(4) . . ?
O5 C5 H5A 108.5 . . ?
O5 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
S2 C6 H6A 108.3 . . ?
S2 C6 H6B 108.3 . . ?
O5 C6 S2 116.0(4) . . ?
O5 C6 H6A 108.3 . . ?
O5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 P1 121.0(4) . . ?
C8 C7 C12 119.0(5) . . ?
C12 C7 P1 119.8(5) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 121.9(6) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(6) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 119.4(4) . . ?
C14 C13 C18 117.9(5) . . ?
C18 C13 P1 122.5(4) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 120.6(4) . . ?
C24 C19 P1 120.7(4) . . ?
C24 C19 C20 118.6(5) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.3(6) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 P2 123.8(4) . . ?
C26 C25 C30 118.7(5) . . ?
C30 C25 P2 117.4(4) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(6) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.3(6) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 123.3(4) . . ?
C32 C31 C36 118.2(5) . . ?
C36 C31 P2 118.1(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(6) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P2 121.3(4) . . ?
C38 C37 C42 118.3(5) . . ?
C42 C37 P2 120.4(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(6) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(6) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 H42 119.5 . . ?

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 C5 O5 72.3(5) . . . . ?
Fe1 S2 C6 O5 -62.4(5) . . . . ?
Fe1 P1 C7 C8 90.2(5) . . . . ?
Fe1 P1 C7 C12 -85.0(5) . . . . ?
Fe1 P1 C13 C14 25.2(5) . . . . ?
Fe1 P1 C13 C18 -159.8(4) . . . . ?
Fe1 P1 C19 C20 -13.9(5) . . . . ?
Fe1 P1 C19 C24 169.9(4) . . . . ?
Fe2 S1 C5 O5 -0.4(5) . . . . ?
Fe2 S2 C6 O5 10.3(5) . . . . ?
Fe2 P2 C25 C26 -131.4(5) . . . . ?
Fe2 P2 C25 C30 52.4(5) . . . . ?
Fe2 P2 C31 C32 -117.2(4) . . . . ?
Fe2 P2 C31 C36 55.1(5) . . . . ?
Fe2 P2 C37 C38 -0.1(5) . . . . ?
Fe2 P2 C37 C42 -177.7(4) . . . . ?
P1 C7 C8 C9 -173.0(5) . . . . ?
P1 C7 C12 C11 173.7(5) . . . . ?
P1 C13 C14 C15 175.0(4) . . . . ?
P1 C13 C18 C17 -175.5(5) . . . . ?
P1 C19 C20 C21 -176.6(4) . . . . ?
P1 C19 C24 C23 177.3(5) . . . . ?
P2 C25 C26 C27 -175.7(5) . . . . ?
P2 C25 C30 C29 175.3(5) . . . . ?
P2 C31 C32 C33 173.4(4) . . . . ?
P2 C31 C36 C35 -173.1(5) . . . . ?
P2 C37 C38 C39 179.2(5) . . . . ?
P2 C37 C42 C41 -179.2(4) . . . . ?
C5 O5 C6 S2 67.8(6) . . . . ?
C6 O5 C5 S1 -73.3(6) . . . . ?
C7 P1 C13 C14 153.8(4) . . . . ?
C7 P1 C13 C18 -31.2(5) . . . . ?
C7 P1 C19 C20 -139.3(5) . . . . ?
C7 P1 C19 C24 44.5(5) . . . . ?
C7 C8 C9 C10 -1.5(9) . . . . ?
C8 C7 C12 C11 -1.6(9) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C9 C10 C11 C12 0.6(10) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
C12 C7 C8 C9 2.3(9) . . . . ?
C13 P1 C7 C8 -39.7(5) . . . . ?
C13 P1 C7 C12 145.1(5) . . . . ?
C13 P1 C19 C20 113.5(5) . . . . ?
C13 P1 C19 C24 -62.7(5) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C14 C13 C18 C17 -0.4(9) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C16 C17 C18 C13 0.0(9) . . . . ?
C18 C13 C14 C15 -0.3(8) . . . . ?
C19 P1 C7 C8 -144.0(5) . . . . ?
C19 P1 C7 C12 40.8(5) . . . . ?
C19 P1 C13 C14 -101.1(5) . . . . ?
C19 P1 C13 C18 74.0(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C19 C24 C23 1.0(9) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C22 C23 C24 C19 -1.1(9) . . . . ?
C24 C19 C20 C21 -0.3(9) . . . . ?
C25 P2 C31 C32 118.2(5) . . . . ?
C25 P2 C31 C36 -69.6(5) . . . . ?
C25 P2 C37 C38 126.3(5) . . . . ?
C25 P2 C37 C42 -51.3(5) . . . . ?
C25 C26 C27 C28 0.5(10) . . . . ?
C26 C25 C30 C29 -1.2(9) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C28 C29 C30 C25 0.9(10) . . . . ?
C30 C25 C26 C27 0.5(9) . . . . ?
C31 P2 C25 C26 -8.5(6) . . . . ?
C31 P2 C25 C30 175.2(5) . . . . ?
C31 P2 C37 C38 -127.7(5) . . . . ?
C31 P2 C37 C42 54.8(5) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C32 C31 C36 C35 -0.5(9) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C33 C34 C35 C36 1.3(9) . . . . ?
C34 C35 C36 C31 -0.8(9) . . . . ?
C36 C31 C32 C33 1.2(8) . . . . ?
C37 P2 C25 C26 99.0(5) . . . . ?
C37 P2 C25 C30 -77.3(5) . . . . ?
C37 P2 C31 C32 14.9(5) . . . . ?
C37 P2 C31 C36 -172.9(4) . . . . ?
C37 C38 C39 C40 0.5(9) . . . . ?
C38 C37 C42 C41 3.2(8) . . . . ?
C38 C39 C40 C41 2.3(9) . . . . ?
C39 C40 C41 C42 -2.2(9) . . . . ?
C40 C41 C42 C37 -0.5(8) . . . . ?
C42 C37 C38 C39 -3.2(8) . . . . ?

_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_mo_0116_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2083416'
loop_
_audit_author_name
_audit_author_address
'Pei-Hua Zhao' 'North University of China'
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'C43 H36 Fe2 O5 P2 S2'
_chemical_formula_sum            'C43 H36 Fe2 O5 P2 S2'
_chemical_formula_weight         870.532
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.2488(6)
_cell_length_b                   13.4812(8)
_cell_length_c                   17.0713(11)
_cell_angle_alpha                77.746(3)
_cell_angle_beta                 89.450(3)
_cell_angle_gamma                70.192(3)
_cell_volume                     1952.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.0277
_exptl_absorpt_correction_T_min  0.0096
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0806 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.3466. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             898.697
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.9890
_diffrn_reflns_Laue_measured_fraction_max 0.9865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32807
_diffrn_reflns_point_group_measured_fraction_full 0.9890
_diffrn_reflns_point_group_measured_fraction_max 0.9865
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.9890
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5696
_reflns_number_total             7955
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1564
_refine_diff_density_min         -0.7433
_refine_diff_density_rms         0.1155
_refine_ls_d_res_high            0.7974
_refine_ls_d_res_low             9.0141
_refine_ls_goodness_of_fit_ref   1.0347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.0347
_refine_ls_shift/su_max          0.1047
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+1.7831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1462
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Fe1 Fe -0.09013(6) 0.58457(4) 0.25427(3) 0.03726(15) Uani 1.000000 . .
Fe2 Fe 0.11253(6) 0.40014(4) 0.30077(3) 0.03691(15) Uani 1.000000 . .
S1 S 0.06658(13) 0.49338(8) 0.17033(6) 0.0474(3) Uani 1.000000 . .
S2 S 0.13415(11) 0.55397(8) 0.32351(7) 0.0437(2) Uani 1.000000 . .
P1 P -0.17289(11) 0.75938(8) 0.19183(6) 0.0368(2) Uani 1.000000 . .
P2 P 0.35264(11) 0.27947(7) 0.31546(6) 0.0362(2) Uani 1.000000 . .
O1 O -0.3325(4) 0.5319(3) 0.1831(3) 0.0827(12) Uani 1.000000 . .
O2 O -0.2473(4) 0.6020(3) 0.4018(2) 0.0744(10) Uani 1.000000 . .
O3 O -0.0453(4) 0.2674(2) 0.25111(18) 0.0536(7) Uani 1.000000 . .
O4 O 0.0371(4) 0.3560(3) 0.46795(18) 0.0565(8) Uani 1.000000 . .
O5 O 0.3179(6) 0.5393(4) 0.1948(3) 0.0562(18) Uani 0.640(9) . 1
O5A O 0.2258(9) 0.6342(6) 0.1822(6) 0.052(3) Uani 0.360(9) . 2
C1 C -0.2391(5) 0.5541(3) 0.2118(3) 0.0532(11) Uani 1.000000 . .
C2 C -0.1858(5) 0.5973(4) 0.3440(3) 0.0488(10) Uani 1.000000 . .
C3 C 0.0199(5) 0.3174(3) 0.2717(2) 0.0422(9) Uani 1.000000 . .
C4 C 0.0681(4) 0.3717(3) 0.4026(3) 0.0435(9) Uani 1.000000 . .
C5 C 0.2147(6) 0.5506(4) 0.1357(3) 0.0658(14) Uani 1.000000 . .
H5aa H 0.2694(6) 0.5148(4) 0.0936(3) 0.0789(16) Uiso 0.640(9) R 1
H5ab H 0.1646(6) 0.6285(4) 0.1111(3) 0.0789(16) Uiso 0.640(9) R 1
H5bc H 0.3155(6) 0.4914(4) 0.1417(3) 0.0789(16) Uiso 0.360(9) R 2
H5bd H 0.1918(6) 0.5856(4) 0.0779(3) 0.0789(16) Uiso 0.360(9) R 2
C6 C 0.2670(6) 0.5995(4) 0.2542(4) 0.0673(14) Uani 1.000000 . .
H6a H 0.1969(6) 0.6703(4) 0.2219(4) 0.0808(17) Uiso 0.640(9) R 1
H6b H 0.3394(6) 0.5264(4) 0.2507(4) 0.0808(17) Uiso 0.360(9) R 2
C7 C 0.3677(11) 0.6302(9) 0.2939(6) 0.147(4) Uani 1.000000 . .
H7a H 0.3098(12) 0.684(5) 0.324(4) 0.220(6) Uiso 1.000000 GR .
H7b H 0.438(6) 0.5667(13) 0.331(3) 0.220(6) Uiso 1.000000 GR .
H7c H 0.427(7) 0.662(6) 0.2549(7) 0.220(6) Uiso 1.000000 GR .
C8 C -0.1282(4) 0.8578(3) 0.2386(2) 0.0391(8) Uani 1.000000 . .
C9 C -0.1824(4) 0.9674(3) 0.2018(2) 0.0431(9) Uani 1.000000 . .
H9 H -0.2431(4) 0.9915(3) 0.1523(2) 0.0517(11) Uiso 1.000000 R .
C10 C -0.1487(4) 1.0411(3) 0.2365(3) 0.0427(9) Uani 1.000000 . .
H10 H -0.1857(4) 1.1156(3) 0.2106(3) 0.0512(11) Uiso 1.000000 R .
C11 C -0.0626(5) 1.0080(3) 0.3079(3) 0.0506(10) Uani 1.000000 . .
H11 H -0.0376(5) 1.0590(3) 0.3307(3) 0.0607(12) Uiso 1.000000 R .
C12 C -0.0118(5) 0.9002(3) 0.3469(3) 0.0543(11) Uani 1.000000 . .
H12 H 0.0463(5) 0.8773(3) 0.3971(3) 0.0652(13) Uiso 1.000000 R .
C13 C -0.0456(5) 0.8253(3) 0.3125(3) 0.0457(9) Uani 1.000000 . .
H13 H -0.0119(5) 0.7514(3) 0.3398(3) 0.0548(11) Uiso 1.000000 R .
C14 C -0.1084(4) 0.7823(3) 0.0902(2) 0.0379(8) Uani 1.000000 . .
C15 C -0.0179(4) 0.8456(3) 0.0645(2) 0.0439(9) Uani 1.000000 . .
H15 H 0.0068(4) 0.8846(3) 0.0995(2) 0.0527(11) Uiso 1.000000 R .
C16 C 0.0364(5) 0.8521(3) -0.0114(3) 0.0504(10) Uani 1.000000 . .
H16 H 0.0986(5) 0.8952(3) -0.0280(3) 0.0605(12) Uiso 1.000000 R .
C17 C 0.0013(5) 0.7967(4) -0.0634(3) 0.0531(10) Uani 1.000000 . .
H17 H 0.0379(5) 0.8024(4) -0.1157(3) 0.0637(13) Uiso 1.000000 R .
C18 C -0.0876(5) 0.7327(3) -0.0387(2) 0.0488(10) Uani 1.000000 . .
H18 H -0.1112(5) 0.6935(3) -0.0739(2) 0.0585(12) Uiso 1.000000 R .
C19 C -0.1423(5) 0.7258(3) 0.0376(2) 0.0429(9) Uani 1.000000 . .
H19 H -0.2036(5) 0.6821(3) 0.0541(2) 0.0515(10) Uiso 1.000000 R .
C20 C -0.3844(4) 0.8258(3) 0.1759(2) 0.0432(9) Uani 1.000000 . .
C21 C -0.4626(5) 0.8759(4) 0.1023(3) 0.0594(12) Uani 1.000000 . .
H21 H -0.4074(5) 0.8740(4) 0.0551(3) 0.0713(14) Uiso 1.000000 R .
C22 C -0.6197(6) 0.9288(5) 0.0956(3) 0.0689(14) Uani 1.000000 . .
H22 H -0.6716(6) 0.9625(5) 0.0440(3) 0.0827(16) Uiso 1.000000 R .
C23 C -0.7023(5) 0.9332(4) 0.1634(3) 0.0593(12) Uani 1.000000 . .
H23 H -0.8110(5) 0.9681(4) 0.1590(3) 0.0711(14) Uiso 1.000000 R .
C24 C -0.6251(6) 0.8868(5) 0.2364(3) 0.0785(17) Uani 1.000000 . .
H24 H -0.6800(6) 0.8911(5) 0.2836(3) 0.094(2) Uiso 1.000000 R .
C25 C -0.4671(5) 0.8331(5) 0.2432(3) 0.0700(15) Uani 1.000000 . .
H25 H -0.4154(5) 0.8009(5) 0.2950(3) 0.0840(17) Uiso 1.000000 R .
C26 C 0.4469(4) 0.2624(3) 0.2222(2) 0.0390(8) Uani 1.000000 . .
C27 C 0.5380(5) 0.3222(3) 0.1890(3) 0.0495(10) Uani 1.000000 . .
H27 H 0.5610(5) 0.3687(3) 0.2178(3) 0.0594(12) Uiso 1.000000 R .
C28 C 0.5955(5) 0.3148(4) 0.1144(3) 0.0596(12) Uani 1.000000 . .
H28 H 0.6580(5) 0.3556(4) 0.0924(3) 0.0716(14) Uiso 1.000000 R .
C29 C 0.5614(6) 0.2472(4) 0.0718(3) 0.0655(13) Uani 1.000000 . .
H29 H 0.5986(6) 0.2430(4) 0.0201(3) 0.0786(16) Uiso 1.000000 R .
C30 C 0.4733(5) 0.1863(4) 0.1048(3) 0.0584(12) Uani 1.000000 . .
H30 H 0.4522(5) 0.1391(4) 0.0761(3) 0.0700(14) Uiso 1.000000 R .
C31 C 0.4151(5) 0.1933(3) 0.1797(3) 0.0475(10) Uani 1.000000 . .
H31 H 0.3541(5) 0.1514(3) 0.2018(3) 0.0570(11) Uiso 1.000000 R .
C32 C 0.4943(4) 0.3002(3) 0.3791(2) 0.0375(8) Uani 1.000000 . .
C33 C 0.6526(5) 0.2568(3) 0.3731(3) 0.0469(10) Uani 1.000000 . .
H33 H 0.6904(5) 0.2186(3) 0.3322(3) 0.0563(12) Uiso 1.000000 R .
C34 C 0.7556(5) 0.2682(4) 0.4255(3) 0.0538(11) Uani 1.000000 . .
H34 H 0.8632(5) 0.2374(4) 0.4206(3) 0.0646(13) Uiso 1.000000 R .
C35 C 0.7023(5) 0.3247(3) 0.4850(3) 0.0477(10) Uani 1.000000 . .
H35 H 0.7726(5) 0.3349(3) 0.5201(3) 0.0573(12) Uiso 1.000000 R .
C36 C 0.5461(5) 0.3658(3) 0.4928(2) 0.0439(9) Uani 1.000000 . .
H36 H 0.5088(5) 0.4027(3) 0.5346(2) 0.0527(11) Uiso 1.000000 R .
C37 C 0.4430(4) 0.3540(3) 0.4406(2) 0.0396(8) Uani 1.000000 . .
H37 H 0.3357(4) 0.3830(3) 0.4468(2) 0.0475(10) Uiso 1.000000 R .
C38 C 0.3712(5) 0.1395(3) 0.3637(2) 0.0399(8) Uani 1.000000 . .
C39 C 0.5106(5) 0.0555(3) 0.3647(3) 0.0473(9) Uani 1.000000 . .
H39 H 0.5942(5) 0.0702(3) 0.3382(3) 0.0568(11) Uiso 1.000000 R .
C40 C 0.5276(6) -0.0492(3) 0.4041(3) 0.0558(11) Uani 1.000000 . .
H40 H 0.6236(6) -0.1056(3) 0.4054(3) 0.0669(13) Uiso 1.000000 R .
C41 C 0.4063(6) -0.0720(3) 0.4415(3) 0.0551(11) Uani 1.000000 . .
H41 H 0.4184(6) -0.1442(3) 0.4678(3) 0.0661(13) Uiso 1.000000 R .
C42 C 0.2680(5) 0.0094(4) 0.4409(3) 0.0524(10) Uani 1.000000 . .
H42 H 0.1844(5) -0.0062(4) 0.4669(3) 0.0628(12) Uiso 1.000000 R .
C43 C 0.2508(5) 0.1147(3) 0.4023(2) 0.0449(9) Uani 1.000000 . .
H43 H 0.1549(5) 0.1707(3) 0.4022(2) 0.0539(11) Uiso 1.000000 R .


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 2.5214(8) . ?
Fe1 S1 2.2728(11) . ?
Fe1 S2 2.2651(12) . ?
Fe1 P1 2.2366(11) . ?
Fe1 C1 1.767(5) . ?
Fe1 C2 1.773(4) . ?
Fe2 S1 2.2775(12) . ?
Fe2 S2 2.2618(11) . ?
Fe2 P2 2.2428(11) . ?
Fe2 C3 1.766(4) . ?
Fe2 C4 1.775(4) . ?
S1 C5 1.824(5) . ?
S2 C6 1.860(5) . ?
P1 C8 1.843(4) . ?
P1 C14 1.828(4) . ?
P1 C20 1.850(4) . ?
P2 C26 1.828(4) . ?
P2 C32 1.839(4) . ?
P2 C38 1.842(4) . ?
O1 C1 1.150(5) . ?
O2 C2 1.136(5) . ?
O3 C3 1.149(5) . ?
O4 C4 1.142(5) . ?
O5 C5 1.345(7) . ?
O5 C6 1.410(7) . ?
O5A C5 1.540(11) . ?
O5A C6 1.233(10) . ?
C5 H5aa 0.9900 . ?
C5 H5ab 0.9900 . ?
C5 H5bc 0.9900 . ?
C5 H5bd 0.9900 . ?
C6 H6a 1.0000 . ?
C6 H6b 1.0000 . ?
C6 C7 1.376(9) . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C8 C9 1.393(5) . ?
C8 C13 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C19 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(6) . ?
C20 C25 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.355(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 C31 1.398(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(5) . ?
C32 C37 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(5) . ?
C38 C43 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(6) . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 56.44(3) . . ?
S2 Fe1 Fe2 56.09(3) . . ?
S2 Fe1 S1 83.78(4) . . ?
P1 Fe1 Fe2 153.89(4) . . ?
P1 Fe1 S1 106.52(4) . . ?
P1 Fe1 S2 106.06(4) . . ?
C1 Fe1 Fe2 102.25(14) . . ?
C1 Fe1 S1 86.55(15) . . ?
C1 Fe1 S2 158.00(15) . . ?
C1 Fe1 P1 95.61(15) . . ?
C2 Fe1 Fe2 99.96(14) . . ?
C2 Fe1 S1 155.10(15) . . ?
C2 Fe1 S2 88.88(14) . . ?
C2 Fe1 P1 98.38(15) . . ?
C2 Fe1 C1 91.7(2) . . ?
S1 Fe2 Fe1 56.26(3) . . ?
S2 Fe2 Fe1 56.21(3) . . ?
S2 Fe2 S1 83.74(4) . . ?
P2 Fe2 Fe1 154.81(4) . . ?
P2 Fe2 S1 108.02(4) . . ?
P2 Fe2 S2 105.98(4) . . ?
C3 Fe2 Fe1 100.95(13) . . ?
C3 Fe2 S1 86.03(13) . . ?
C3 Fe2 S2 156.80(13) . . ?
C3 Fe2 P2 96.96(13) . . ?
C4 Fe2 Fe1 99.15(13) . . ?
C4 Fe2 S1 154.63(13) . . ?
C4 Fe2 S2 86.88(12) . . ?
C4 Fe2 P2 97.21(13) . . ?
C4 Fe2 C3 93.67(17) . . ?
Fe2 S1 Fe1 67.30(3) . . ?
C5 S1 Fe1 112.48(17) . . ?
C5 S1 Fe2 113.1(2) . . ?
Fe2 S2 Fe1 67.70(3) . . ?
C6 S2 Fe1 109.4(2) . . ?
C6 S2 Fe2 110.81(17) . . ?
C8 P1 Fe1 119.55(13) . . ?
C14 P1 Fe1 112.85(12) . . ?
C14 P1 C8 104.74(18) . . ?
C20 P1 Fe1 115.59(13) . . ?
C20 P1 C8 98.96(17) . . ?
C20 P1 C14 102.98(18) . . ?
C26 P2 Fe2 115.47(13) . . ?
C32 P2 Fe2 117.13(12) . . ?
C32 P2 C26 104.34(17) . . ?
C38 P2 Fe2 115.46(13) . . ?
C38 P2 C26 101.92(17) . . ?
C38 P2 C32 100.28(17) . . ?
C6 O5 C5 117.7(5) . . ?
C6 O5A C5 116.1(6) . . ?
O1 C1 Fe1 177.8(4) . . ?
O2 C2 Fe1 177.7(4) . . ?
O3 C3 Fe2 177.1(4) . . ?
O4 C4 Fe2 178.3(4) . . ?
H5aa C5 O5 108.9(3) . . ?
H5ab C5 O5 108.9(3) . . ?
H5ab C5 H5aa 107.8 . . ?
H5bc C5 O5A 109.0(4) . . ?
H5bd C5 O5A 109.0(4) . . ?
H5bd C5 H5bc 107.8 . . ?
H6a C6 O5 102.2(3) . . ?
H6b C6 O5A 97.7(4) . . ?
C7 C6 S2 111.6(5) . . ?
H7a C7 C6 109.5 . . ?
H7b C7 C6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C9 C8 P1 120.4(3) . . ?
C13 C8 P1 121.0(3) . . ?
C13 C8 C9 118.5(3) . . ?
H9 C9 C8 119.7(2) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7(2) . . ?
H10 C10 C9 119.7(2) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7(2) . . ?
H11 C11 C10 120.0(2) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0(2) . . ?
H12 C12 C11 120.1(2) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1(3) . . ?
C12 C13 C8 120.5(4) . . ?
H13 C13 C8 119.8(2) . . ?
H13 C13 C12 119.8(3) . . ?
C15 C14 P1 124.0(3) . . ?
C19 C14 P1 117.4(3) . . ?
C19 C14 C15 118.4(4) . . ?
H15 C15 C14 119.7(2) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7(2) . . ?
H16 C16 C15 119.6(2) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6(3) . . ?
H17 C17 C16 120.2(3) . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2(3) . . ?
H18 C18 C17 120.1(3) . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1(2) . . ?
C18 C19 C14 120.9(4) . . ?
H19 C19 C14 119.6(2) . . ?
H19 C19 C18 119.6(2) . . ?
C21 C20 P1 124.6(3) . . ?
C25 C20 P1 117.3(3) . . ?
C25 C20 C21 117.9(4) . . ?
H21 C21 C20 119.4(3) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4(3) . . ?
H22 C22 C21 119.8(3) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8(3) . . ?
H23 C23 C22 120.7(3) . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7(3) . . ?
H24 C24 C23 119.5(3) . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 H24 119.5(3) . . ?
C24 C25 C20 120.8(5) . . ?
H25 C25 C20 119.6(3) . . ?
H25 C25 C24 119.6(3) . . ?
C27 C26 P2 122.3(3) . . ?
C31 C26 P2 118.3(3) . . ?
C31 C26 C27 119.2(4) . . ?
H27 C27 C26 119.6(2) . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6(3) . . ?
H28 C28 C27 120.1(3) . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1(3) . . ?
H29 C29 C28 120.1(3) . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1(3) . . ?
H30 C30 C29 119.6(3) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6(3) . . ?
C30 C31 C26 119.7(4) . . ?
H31 C31 C26 120.2(2) . . ?
H31 C31 C30 120.2(3) . . ?
C33 C32 P2 123.0(3) . . ?
C37 C32 P2 119.0(3) . . ?
C37 C32 C33 117.8(4) . . ?
H33 C33 C32 119.3(2) . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.3(2) . . ?
H34 C34 C33 120.0(2) . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0(3) . . ?
H35 C35 C34 120.4(3) . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4(2) . . ?
H36 C36 C35 119.7(2) . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7(2) . . ?
C36 C37 C32 120.9(4) . . ?
H37 C37 C32 119.5(2) . . ?
H37 C37 C36 119.5(2) . . ?
C39 C38 P2 120.0(3) . . ?
C43 C38 P2 121.7(3) . . ?
C43 C38 C39 118.2(4) . . ?
H39 C39 C38 119.8(2) . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8(3) . . ?
H40 C40 C39 119.8(3) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8(3) . . ?
H41 C41 C40 120.0(3) . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 120.0(3) . . ?
H42 C42 C41 120.1(3) . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.1(3) . . ?
C42 C43 C38 121.2(4) . . ?
H43 C43 C38 119.4(2) . . ?
H43 C43 C42 119.4(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
P1 C8 C9 C10 -179.8(3) . . . . ?
P1 C8 C13 C12 179.5(3) . . . . ?
P1 C14 C15 C16 174.8(3) . . . . ?
P1 C14 C19 C18 -175.2(3) . . . . ?
P1 C20 C21 C22 -176.4(4) . . . . ?
P1 C20 C25 C24 176.5(4) . . . . ?
P2 C26 C27 C28 -173.7(4) . . . . ?
P2 C26 C31 C30 174.0(3) . . . . ?
P2 C32 C33 C34 -175.7(4) . . . . ?
P2 C32 C37 C36 176.2(3) . . . . ?
P2 C38 C39 C40 176.9(3) . . . . ?
P2 C38 C43 C42 -177.6(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C13 C12 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C14 C19 C18 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C20 C25 C24 C23 0.2(7) . . . . ?
C21 C22 C23 C24 1.6(7) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C26 C31 C30 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C28 C29 C30 C31 1.4(6) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C32 C37 C36 C35 0.1(4) . . . . ?
C33 C34 C35 C36 2.2(5) . . . . ?
C34 C35 C36 C37 -1.9(5) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C38 C43 C42 C41 0.2(5) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
