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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_A
_database_code_depnum_ccdc_archive 'CCDC 1871840'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_audit_creation_date             2018-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe2 N2 O4 P2 S2'
_chemical_formula_sum            'C36 H30 Fe2 N2 O4 P2 S2'
_chemical_formula_weight         792.38
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.8891(19)
_cell_length_b                   15.7838(13)
_cell_length_c                   20.9545(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7239.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15283
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59641
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         3.076
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ?
_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                7243
_reflns_number_total             8303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.087
_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)+(0.0296P)²+4.7136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0678
_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), C7(H7A,H7B)
2.b 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), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.42145(2) 0.11864(2) 0.17498(2) 0.01510(6) Uani 1 1 d . . . . .
Fe2 Fe 0.41306(2) 0.10663(2) 0.29226(2) 0.01378(6) Uani 1 1 d . . . . .
S1 S 0.34432(2) 0.17558(2) 0.23141(2) 0.01572(8) Uani 1 1 d . . . . .
S2 S 0.48263(2) 0.18943(3) 0.24235(2) 0.01869(9) Uani 1 1 d . . . . .
P1 P 0.35735(2) 0.01636(3) 0.15244(2) 0.01424(8) Uani 1 1 d . . . . .
P2 P 0.34413(2) 0.00478(3) 0.29469(2) 0.01313(8) Uani 1 1 d . . . . .
O1 O 0.41473(7) 0.21856(11) 0.05784(7) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.52974(6) 0.01631(10) 0.14793(7) 0.0357(3) Uani 1 1 d . . . . .
O3 O 0.51075(6) -0.01401(9) 0.31673(9) 0.0396(4) Uani 1 1 d . . . . .
O4 O 0.40492(7) 0.17455(9) 0.42173(6) 0.0363(3) Uani 1 1 d . . . . .
N1 N 0.31949(6) -0.02398(8) 0.21887(6) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.19000(7) -0.17097(10) 0.18576(9) 0.0310(4) Uani 1 1 d . . . . .
C1 C 0.41766(8) 0.17864(12) 0.10360(9) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.48634(8) 0.05499(11) 0.15758(8) 0.0228(4) Uani 1 1 d . . . . .
C3 C 0.47224(8) 0.03321(11) 0.30681(9) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.40675(8) 0.14793(11) 0.37073(8) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.34900(8) 0.29081(11) 0.23807(9) 0.0234(4) Uani 1 1 d . . . . .
H5A H 0.349369 0.315082 0.194508 0.028 Uiso 1 1 calc R . . . .
H5B H 0.311578 0.311405 0.259594 0.028 Uiso 1 1 calc R . . . .
C6 C 0.40431(9) 0.32481(12) 0.27421(9) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.401035 0.387223 0.277412 0.033 Uiso 1 1 calc R . . . .
H6B H 0.404071 0.301539 0.318078 0.033 Uiso 1 1 calc R . . . .
C7 C 0.46403(9) 0.30239(11) 0.24254(9) 0.0258(4) Uani 1 1 d . . . . .
H7A H 0.497304 0.333297 0.264500 0.031 Uiso 1 1 calc R . . . .
H7B H 0.462816 0.322577 0.197829 0.031 Uiso 1 1 calc R . . . .
C8 C 0.29398(7) 0.03698(11) 0.09748(8) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.26941(8) 0.11823(11) 0.09200(8) 0.0228(4) Uani 1 1 d . . . . .
H9 H 0.287849 0.164241 0.113981 0.027 Uiso 1 1 calc R . . . .
C10 C 0.21799(9) 0.13199(13) 0.05446(9) 0.0299(4) Uani 1 1 d . . . . .
H10 H 0.201232 0.187319 0.051007 0.036 Uiso 1 1 calc R . . . .
C11 C 0.19118(9) 0.06512(14) 0.02208(9) 0.0321(4) Uani 1 1 d . . . . .
H11 H 0.155624 0.074514 -0.002930 0.038 Uiso 1 1 calc R . . . .
C12 C 0.21589(9) -0.01489(13) 0.02604(9) 0.0294(4) Uani 1 1 d . . . . .
H12 H 0.197659 -0.060404 0.003304 0.035 Uiso 1 1 calc R . . . .
C13 C 0.26735(8) -0.02926(12) 0.06314(8) 0.0232(4) Uani 1 1 d . . . . .
H13 H 0.284563 -0.084441 0.065190 0.028 Uiso 1 1 calc R . . . .
C14 C 0.39610(7) -0.07103(10) 0.11248(7) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.41969(8) -0.05299(11) 0.05173(8) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.408509 -0.001800 0.030932 0.026 Uiso 1 1 calc R . . . .
C16 C 0.45901(8) -0.10881(11) 0.02176(8) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.474956 -0.095619 -0.019213 0.028 Uiso 1 1 calc R . . . .
C17 C 0.47518(8) -0.18405(11) 0.05147(8) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.502432 -0.222339 0.031130 0.029 Uiso 1 1 calc R . . . .
C18 C 0.45143(8) -0.20288(12) 0.11073(9) 0.0267(4) Uani 1 1 d . . . . .
H18 H 0.461933 -0.254817 0.130851 0.032 Uiso 1 1 calc R . . . .
C19 C 0.41224(8) -0.14665(11) 0.14142(8) 0.0220(3) Uani 1 1 d . . . . .
H19 H 0.396493 -0.160213 0.182414 0.026 Uiso 1 1 calc R . . . .
C20 C 0.25799(7) -0.05582(10) 0.20987(7) 0.0152(3) Uani 1 1 d . . . . .
C21 C 0.20897(8) -0.00035(11) 0.21244(8) 0.0220(3) Uani 1 1 d . . . . .
H21 H 0.215294 0.058019 0.221292 0.026 Uiso 1 1 calc R . . . .
C22 C 0.15082(8) -0.03118(13) 0.20194(10) 0.0301(4) Uani 1 1 d . . . . .
H22 H 0.116438 0.005513 0.203072 0.036 Uiso 1 1 calc R . . . .
C23 C 0.14382(8) -0.11622(13) 0.18980(11) 0.0327(4) Uani 1 1 d . . . . .
H23 H 0.103554 -0.137272 0.183937 0.039 Uiso 1 1 calc R . . . .
C24 C 0.24658(8) -0.13978(11) 0.19490(8) 0.0211(3) Uani 1 1 d . . . . .
H24 H 0.280338 -0.177227 0.190889 0.025 Uiso 1 1 calc R . . . .
C25 C 0.27400(7) 0.02633(11) 0.34031(7) 0.0171(3) Uani 1 1 d . . . . .
C26 C 0.25934(8) 0.10907(11) 0.35826(8) 0.0204(3) Uani 1 1 d . . . . .
H26 H 0.285530 0.154417 0.346407 0.024 Uiso 1 1 calc R . . . .
C27 C 0.20661(8) 0.12575(12) 0.39342(8) 0.0258(4) Uani 1 1 d . . . . .
H27 H 0.197252 0.182149 0.405868 0.031 Uiso 1 1 calc R . . . .
C28 C 0.16799(8) 0.06019(13) 0.41014(9) 0.0288(4) Uani 1 1 d . . . . .
H28 H 0.131529 0.071706 0.433144 0.035 Uiso 1 1 calc R . . . .
C29 C 0.18235(8) -0.02207(13) 0.39344(9) 0.0280(4) Uani 1 1 d . . . . .
H29 H 0.155815 -0.067060 0.405222 0.034 Uiso 1 1 calc R . . . .
C30 C 0.23529(8) -0.03925(12) 0.35958(8) 0.0223(4) Uani 1 1 d . . . . .
H30 H 0.245366 -0.096196 0.349365 0.027 Uiso 1 1 calc R . . . .
C31 C 0.36761(7) -0.09347(10) 0.33383(8) 0.0167(3) Uani 1 1 d . . . . .
C32 C 0.36027(8) -0.17410(11) 0.30798(8) 0.0206(3) Uani 1 1 d . . . . .
H32 H 0.342190 -0.180336 0.267033 0.025 Uiso 1 1 calc R . . . .
C33 C 0.37910(9) -0.24562(12) 0.34141(9) 0.0288(4) Uani 1 1 d . . . . .
H33 H 0.374297 -0.300264 0.323082 0.035 Uiso 1 1 calc R . . . .
C34 C 0.40467(10) -0.23714(13) 0.40102(10) 0.0377(5) Uani 1 1 d . . . . .
H34 H 0.417495 -0.285986 0.423870 0.045 Uiso 1 1 calc R . . . .
C35 C 0.41177(10) -0.15741(14) 0.42786(10) 0.0370(5) Uani 1 1 d . . . . .
H35 H 0.429137 -0.151752 0.469186 0.044 Uiso 1 1 calc R . . . .
C36 C 0.39355(8) -0.08602(12) 0.39443(9) 0.0252(4) Uani 1 1 d . . . . .
H36 H 0.398760 -0.031532 0.412905 0.030 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 2.4716(4) . ?
Fe1 S1 2.2487(4) . ?
Fe1 S2 2.2438(5) . ?
Fe1 P1 2.1903(5) . ?
Fe1 C1 1.7724(18) . ?
Fe1 C2 1.7775(18) . ?
Fe2 S1 2.2526(4) . ?
Fe2 S2 2.2629(5) . ?
Fe2 P2 2.2052(5) . ?
Fe2 C3 1.7645(18) . ?
Fe2 C4 1.7743(18) . ?
S1 C5 1.8272(18) . ?
S2 C7 1.8289(18) . ?
P1 N1 1.7407(13) . ?
P1 C8 1.8320(16) . ?
P1 C14 1.8230(16) . ?
P2 N1 1.7382(13) . ?
P2 C25 1.8402(16) . ?
P2 C31 1.8281(16) . ?
O1 C1 1.149(2) . ?
O2 C2 1.147(2) . ?
O3 C3 1.144(2) . ?
O4 C4 1.149(2) . ?
N1 C20 1.4492(19) . ?
N2 C23 1.332(3) . ?
N2 C24 1.347(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.395(2) . ?
C8 C13 1.397(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(2) . ?
C14 C19 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 C24 1.384(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.396(2) . ?
C25 C30 1.397(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 C36 1.396(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 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 56.773(12) . . ?
S2 Fe1 Fe2 57.111(13) . . ?
S2 Fe1 S1 85.312(18) . . ?
P1 Fe1 Fe2 96.330(14) . . ?
P1 Fe1 S1 85.812(17) . . ?
P1 Fe1 S2 152.247(18) . . ?
C1 Fe1 Fe2 151.24(6) . . ?
C1 Fe1 S1 101.25(6) . . ?
C1 Fe1 S2 107.03(6) . . ?
C1 Fe1 P1 100.48(6) . . ?
C1 Fe1 C2 99.57(8) . . ?
C2 Fe1 Fe2 102.71(6) . . ?
C2 Fe1 S1 159.02(6) . . ?
C2 Fe1 S2 86.19(6) . . ?
C2 Fe1 P1 92.93(6) . . ?
S1 Fe2 Fe1 56.618(12) . . ?
S1 Fe2 S2 84.774(17) . . ?
S2 Fe2 Fe1 56.371(13) . . ?
P2 Fe2 Fe1 97.453(14) . . ?
P2 Fe2 S1 84.732(17) . . ?
P2 Fe2 S2 153.138(18) . . ?
C3 Fe2 Fe1 99.65(6) . . ?
C3 Fe2 S1 154.89(6) . . ?
C3 Fe2 S2 88.00(6) . . ?
C3 Fe2 P2 91.12(6) . . ?
C3 Fe2 C4 97.95(8) . . ?
C4 Fe2 Fe1 154.03(6) . . ?
C4 Fe2 S1 107.16(6) . . ?
C4 Fe2 S2 105.57(5) . . ?
C4 Fe2 P2 101.14(5) . . ?
Fe1 S1 Fe2 66.609(14) . . ?
C5 S1 Fe1 113.32(6) . . ?
C5 S1 Fe2 113.59(6) . . ?
Fe1 S2 Fe2 66.517(15) . . ?
C7 S2 Fe1 110.73(6) . . ?
C7 S2 Fe2 114.35(6) . . ?
N1 P1 Fe1 113.72(5) . . ?
N1 P1 C8 101.95(7) . . ?
N1 P1 C14 108.18(7) . . ?
C8 P1 Fe1 119.32(6) . . ?
C14 P1 Fe1 111.03(5) . . ?
C14 P1 C8 101.41(7) . . ?
N1 P2 Fe2 112.44(5) . . ?
N1 P2 C25 105.32(7) . . ?
N1 P2 C31 106.00(7) . . ?
C25 P2 Fe2 116.62(6) . . ?
C31 P2 Fe2 115.87(5) . . ?
C31 P2 C25 99.10(7) . . ?
P2 N1 P1 119.18(8) . . ?
C20 N1 P1 117.71(10) . . ?
C20 N1 P2 119.86(10) . . ?
C23 N2 C24 116.84(16) . . ?
O1 C1 Fe1 178.90(18) . . ?
O2 C2 Fe1 176.98(16) . . ?
O3 C3 Fe2 179.4(2) . . ?
O4 C4 Fe2 177.53(16) . . ?
S1 C5 H5A 108.4 . . ?
S1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 S1 115.63(12) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.77(15) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
S2 C7 H7A 108.5 . . ?
S2 C7 H7B 108.5 . . ?
C6 C7 S2 115.00(12) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 P1 120.45(13) . . ?
C9 C8 C13 118.98(15) . . ?
C13 C8 P1 120.47(13) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.15(17) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.07(18) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.20(17) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.19(18) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.35(17) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 115.75(12) . . ?
C19 C14 P1 124.73(13) . . ?
C19 C14 C15 118.59(15) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.79(16) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.06(16) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.51(16) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.74(17) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.30(16) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 N1 119.68(14) . . ?
C24 C20 N1 121.93(14) . . ?
C24 C20 C21 118.28(15) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.02(16) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.45(17) . . ?
C23 C22 H22 120.8 . . ?
N2 C23 C22 124.09(17) . . ?
N2 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N2 C24 C20 123.24(16) . . ?
N2 C24 H24 118.4 . . ?
C20 C24 H24 118.4 . . ?
C26 C25 P2 120.29(12) . . ?
C26 C25 C30 118.39(15) . . ?
C30 C25 P2 121.28(13) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.60(16) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.95(17) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.06(16) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.27(17) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.68(17) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 124.64(12) . . ?
C32 C31 C36 118.54(15) . . ?
C36 C31 P2 116.80(13) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.77(16) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.93(18) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.14(18) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.05(18) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.56(18) . . ?
C35 C36 H36 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 C5 C6 -63.79(14) . . . . ?
Fe1 S2 C7 C6 71.19(14) . . . . ?
Fe1 P1 N1 P2 -11.06(10) . . . . ?
Fe1 P1 N1 C20 148.57(10) . . . . ?
Fe1 P1 C8 C9 -28.46(16) . . . . ?
Fe1 P1 C8 C13 155.14(12) . . . . ?
Fe1 P1 C14 C15 -65.73(13) . . . . ?
Fe1 P1 C14 C19 103.03(14) . . . . ?
Fe2 S1 C5 C6 9.74(15) . . . . ?
Fe2 S2 C7 C6 -1.57(16) . . . . ?
Fe2 P2 N1 P1 9.03(10) . . . . ?
Fe2 P2 N1 C20 -150.15(10) . . . . ?
Fe2 P2 C25 C26 15.37(15) . . . . ?
Fe2 P2 C25 C30 -162.55(12) . . . . ?
Fe2 P2 C31 C32 -131.26(13) . . . . ?
Fe2 P2 C31 C36 50.06(14) . . . . ?
S1 C5 C6 C7 62.33(19) . . . . ?
P1 N1 C20 C21 -85.40(17) . . . . ?
P1 N1 C20 C24 90.68(17) . . . . ?
P1 C8 C9 C10 -174.40(14) . . . . ?
P1 C8 C13 C12 174.11(14) . . . . ?
P1 C14 C15 C16 168.45(14) . . . . ?
P1 C14 C19 C18 -167.99(14) . . . . ?
P2 N1 C20 C21 74.08(18) . . . . ?
P2 N1 C20 C24 -109.83(16) . . . . ?
P2 C25 C26 C27 -179.31(13) . . . . ?
P2 C25 C30 C29 -179.44(13) . . . . ?
P2 C31 C32 C33 -179.50(14) . . . . ?
P2 C31 C36 C35 179.03(16) . . . . ?
N1 P1 C8 C9 97.73(14) . . . . ?
N1 P1 C8 C13 -78.68(15) . . . . ?
N1 P1 C14 C15 168.84(12) . . . . ?
N1 P1 C14 C19 -22.41(16) . . . . ?
N1 P2 C25 C26 -110.08(13) . . . . ?
N1 P2 C25 C30 72.00(14) . . . . ?
N1 P2 C31 C32 -5.78(16) . . . . ?
N1 P2 C31 C36 175.54(13) . . . . ?
N1 C20 C21 C22 178.14(16) . . . . ?
N1 C20 C24 N2 -179.44(16) . . . . ?
C5 C6 C7 S2 -66.67(18) . . . . ?
C8 P1 N1 P2 -140.83(9) . . . . ?
C8 P1 N1 C20 18.80(13) . . . . ?
C8 P1 C14 C15 62.06(14) . . . . ?
C8 P1 C14 C19 -129.18(15) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C8 C13 C12 -2.4(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C13 C8 C9 C10 2.1(3) . . . . ?
C14 P1 N1 P2 112.77(9) . . . . ?
C14 P1 N1 C20 -87.60(12) . . . . ?
C14 P1 C8 C9 -150.67(14) . . . . ?
C14 P1 C8 C13 32.92(15) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C14 0.6(3) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C20 C24 N2 -3.3(3) . . . . ?
C21 C22 C23 N2 -1.9(3) . . . . ?
C23 N2 C24 C20 2.0(3) . . . . ?
C24 N2 C23 C22 0.7(3) . . . . ?
C24 C20 C21 C22 1.9(3) . . . . ?
C25 P2 N1 P1 137.04(9) . . . . ?
C25 P2 N1 C20 -22.14(13) . . . . ?
C25 P2 C31 C32 103.15(15) . . . . ?
C25 P2 C31 C36 -75.53(14) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C25 C30 C29 2.6(2) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C25 -1.8(3) . . . . ?
C30 C25 C26 C27 -1.3(2) . . . . ?
C31 P2 N1 P1 -118.53(9) . . . . ?
C31 P2 N1 C20 82.29(13) . . . . ?
C31 P2 C25 C26 140.45(13) . . . . ?
C31 P2 C25 C30 -37.48(15) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C36 C31 C32 C33 -0.8(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 103 3 ' '
2 0.500 0.000 0.500 103 3 ' '
3 0.750 0.250 -0.002 94 4 ' '
4 0.750 0.250 0.498 94 4 ' '
5 0.500 0.500 0.000 103 3 ' '
6 0.000 0.500 0.500 103 3 ' '
7 0.250 0.750 0.502 94 4 ' '
8 0.250 0.750 1.002 94 4 ' '

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1871841'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Fe2 N2 O8 P2 S3, C H2 Cl2'
_chemical_formula_sum            'C39 H36 Cl2 Fe2 N2 O8 P2 S3'
_chemical_formula_weight         1001.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.4838(19)
_cell_length_b                   11.511(2)
_cell_length_c                   21.768(4)
_cell_angle_alpha                77.23(3)
_cell_angle_beta                 79.37(3)
_cell_angle_gamma                69.84(3)
_cell_volume                     2160.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9664
_cell_measurement_theta_min      1.9127
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25114
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7237
_reflns_number_total             10218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0075(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10218
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+1.4467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C25, C25'}
3. Uiso/Uaniso restraints and constraints
O5 \\sim O5' \\sim C25 \\sim C25' \\sim C26 \\sim C26': within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(O5') \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C25')
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C26') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C25) = Uanis(C25')
4. Others
 Sof(O5')=Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(O5)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C25(H25A,H25B), C26(H26A,H26B),
 C25'(H25C,H25D), C26'(H26C,H26D), C39(H39A,H39B)
5.b 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), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74824(7) 0.96260(6) 0.37110(3) 0.03659(19) Uani 1 1 d . . . . .
Fe2 Fe 0.79525(7) 0.73242(6) 0.39246(3) 0.03536(19) Uani 1 1 d . . . . .
P1 P 0.87238(12) 0.96357(9) 0.27466(4) 0.0281(2) Uani 1 1 d . . . . .
P2 P 0.94886(11) 0.68079(9) 0.30783(4) 0.0271(2) Uani 1 1 d . . . . .
S1 S 0.96298(13) 0.82412(10) 0.40494(5) 0.0388(3) Uani 1 1 d . . . . .
S2 S 0.63160(14) 0.86386(11) 0.45528(5) 0.0503(3) Uani 1 1 d . . . . .
S3 S 1.17313(15) 1.16949(10) -0.01038(5) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.4586(5) 1.0772(5) 0.32113(19) 0.1002(19) Uani 1 1 d . . . . .
O2 O 0.7490(5) 1.1904(4) 0.4098(2) 0.0736(12) Uani 1 1 d . . . . .
O3 O 0.5363(4) 0.7354(4) 0.3367(2) 0.0707(11) Uani 1 1 d . . . . .
O4 O 0.8503(5) 0.4817(3) 0.46943(16) 0.0685(12) Uani 1 1 d . . . . .
O5 O 1.1723(9) 1.0362(6) 0.0374(3) 0.0351(15) Uani 0.486(8) 1 d . U P A 1
O5' O 1.2486(11) 1.0222(7) 0.0157(4) 0.0460(17) Uani 0.514(8) 1 d . U P A 2
O6 O 1.1246(5) 1.1667(3) -0.06814(16) 0.0597(10) Uani 1 1 d . . . . .
O7 O 1.3114(5) 1.1981(4) -0.0172(2) 0.0767(13) Uani 1 1 d . . . . .
O8 O 1.0527(6) 1.2380(4) 0.0290(2) 0.0846(13) Uani 1 1 d . . . . .
N1 N 0.9825(4) 0.8125(3) 0.25869(13) 0.0265(7) Uani 1 1 d . . . . .
N2 N 1.2553(4) 0.7969(3) 0.11358(15) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.5733(6) 1.0313(5) 0.3399(2) 0.0544(14) Uani 1 1 d . . . . .
C2 C 0.7495(6) 1.1009(5) 0.3944(2) 0.0483(12) Uani 1 1 d . . . . .
C3 C 0.6403(6) 0.7339(5) 0.3586(2) 0.0485(12) Uani 1 1 d . . . . .
C4 C 0.8334(6) 0.5804(5) 0.4394(2) 0.0471(12) Uani 1 1 d . . . . .
C5 C 0.9765(7) 0.8252(5) 0.4873(2) 0.0576(15) Uani 1 1 d . . . . .
H5A H 1.080357 0.774681 0.497006 0.069 Uiso 1 1 calc R . . . .
H5B H 0.960229 0.912561 0.492182 0.069 Uiso 1 1 calc R . . . .
C6 C 0.8654(8) 0.7746(6) 0.5353(2) 0.074(2) Uani 1 1 d . . . . .
H6A H 0.878630 0.688430 0.529480 0.089 Uiso 1 1 calc R . . . .
H6B H 0.888646 0.769571 0.578469 0.089 Uiso 1 1 calc R . . . .
C7 C 0.7024(7) 0.8541(5) 0.5299(2) 0.0664(18) Uani 1 1 d . . . . .
H7A H 0.690470 0.940250 0.535308 0.080 Uiso 1 1 calc R . . . .
H7B H 0.637985 0.819959 0.565322 0.080 Uiso 1 1 calc R . . . .
C8 C 1.0074(5) 1.0509(4) 0.25274(19) 0.0319(9) Uani 1 1 d . . . . .
C9 C 1.0545(5) 1.0944(4) 0.1898(2) 0.0340(9) Uani 1 1 d . . . . .
H9 H 1.021417 1.072539 0.156600 0.041 Uiso 1 1 calc R . . . .
C10 C 1.1476(5) 1.1681(4) 0.1748(2) 0.0463(11) Uani 1 1 d . . . . .
H10 H 1.179420 1.195596 0.131651 0.056 Uiso 1 1 calc R . . . .
C11 C 1.1950(6) 1.2021(6) 0.2231(3) 0.0595(15) Uani 1 1 d . . . . .
H11 H 1.257009 1.254841 0.213147 0.071 Uiso 1 1 calc R . . . .
C12 C 1.1519(5) 1.1592(6) 0.2844(3) 0.0572(15) Uani 1 1 d . . . . .
H12 H 1.186104 1.181180 0.317259 0.069 Uiso 1 1 calc R . . . .
C13 C 1.0591(5) 1.0843(5) 0.3002(2) 0.0456(11) Uani 1 1 d . . . . .
H13 H 1.030534 1.055422 0.343562 0.055 Uiso 1 1 calc R . . . .
C14 C 0.7494(4) 1.0330(3) 0.21152(16) 0.0258(8) Uani 1 1 d . . . . .
C15 C 0.7140(5) 1.1605(4) 0.1862(2) 0.0359(9) Uani 1 1 d . . . . .
H15 H 0.763374 1.209481 0.198392 0.043 Uiso 1 1 calc R . . . .
C16 C 0.6086(5) 1.2170(4) 0.1437(2) 0.0413(10) Uani 1 1 d . . . . .
H16 H 0.586022 1.304113 0.127040 0.050 Uiso 1 1 calc R . . . .
C17 C 0.5363(5) 1.1474(4) 0.1254(2) 0.0412(10) Uani 1 1 d . . . . .
H17 H 0.467000 1.184976 0.094760 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5655(6) 1.0229(5) 0.1520(2) 0.0478(12) Uani 1 1 d . . . . .
H18 H 0.512867 0.975228 0.140788 0.057 Uiso 1 1 calc R . . . .
C19 C 0.6705(5) 0.9656(4) 0.1948(2) 0.0375(10) Uani 1 1 d . . . . .
H19 H 0.688581 0.879531 0.212958 0.045 Uiso 1 1 calc R . . . .
C20 C 1.1215(4) 0.7995(3) 0.21720(17) 0.0275(8) Uani 1 1 d . . . . .
C21 C 1.1238(5) 0.8095(3) 0.15252(17) 0.0282(8) Uani 1 1 d . . . . .
H21 H 1.032567 0.825358 0.135331 0.034 Uiso 1 1 calc R . . . .
C22 C 1.3862(5) 0.7740(4) 0.1360(2) 0.0414(10) Uani 1 1 d . . . . .
H22 H 1.476882 0.764904 0.107637 0.050 Uiso 1 1 calc R . . . .
C23 C 1.3906(5) 0.7636(4) 0.2002(2) 0.0414(10) Uani 1 1 d . . . . .
H23 H 1.483688 0.746619 0.216231 0.050 Uiso 1 1 calc R . . . .
C24 C 1.2558(5) 0.7786(4) 0.24115(19) 0.0348(9) Uani 1 1 d . . . . .
H24 H 1.256023 0.774530 0.285206 0.042 Uiso 1 1 calc R . . . .
C25 C 1.2514(6) 0.8115(4) 0.04412(18) 0.0417(10) Uani 0.486(8) 1 d . U P A 1
H25A H 1.204243 0.752148 0.036698 0.050 Uiso 0.486(8) 1 calc R . P A 1
H25B H 1.356523 0.788720 0.022835 0.050 Uiso 0.486(8) 1 calc R . P A 1
C26 C 1.1634(12) 0.9460(9) 0.0136(4) 0.045(2) Uani 0.486(8) 1 d . U P A 1
H26A H 1.200909 0.958290 -0.032133 0.054 Uiso 0.486(8) 1 calc R . P A 1
H26B H 1.055430 0.952537 0.017215 0.054 Uiso 0.486(8) 1 calc R . P A 1
C25' C 1.2514(6) 0.8115(4) 0.04412(18) 0.0417(10) Uani 0.514(8) 1 d . U P A 2
H25C H 1.148616 0.821985 0.035288 0.050 Uiso 0.514(8) 1 calc R . P A 2
H25D H 1.323300 0.736698 0.027484 0.050 Uiso 0.514(8) 1 calc R . P A 2
C26' C 1.2970(11) 0.9301(8) 0.0127(4) 0.0398(18) Uani 0.514(8) 1 d . U P A 2
H26C H 1.400458 0.909774 0.023783 0.048 Uiso 0.514(8) 1 calc R . P A 2
H26D H 1.309571 0.928474 -0.033302 0.048 Uiso 0.514(8) 1 calc R . P A 2
C27 C 0.8851(4) 0.6015(4) 0.25936(18) 0.0305(8) Uani 1 1 d . . . . .
C28 C 0.8568(5) 0.6476(4) 0.19681(18) 0.0331(9) Uani 1 1 d . . . . .
H28 H 0.871447 0.725073 0.176156 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8069(5) 0.5804(4) 0.1642(2) 0.0432(11) Uani 1 1 d . . . . .
H29 H 0.789214 0.612136 0.121155 0.052 Uiso 1 1 calc R . . . .
C30 C 0.7830(6) 0.4693(4) 0.1933(2) 0.0500(12) Uani 1 1 d . . . . .
H30 H 0.747422 0.424877 0.170930 0.060 Uiso 1 1 calc R . . . .
C31 C 0.8113(6) 0.4223(4) 0.2560(2) 0.0499(12) Uani 1 1 d . . . . .
H31 H 0.796152 0.344854 0.276478 0.060 Uiso 1 1 calc R . . . .
C32 C 0.8614(5) 0.4881(4) 0.2887(2) 0.0425(10) Uani 1 1 d . . . . .
H32 H 0.879890 0.455651 0.331542 0.051 Uiso 1 1 calc R . . . .
C33 C 1.1395(5) 0.5680(3) 0.31730(18) 0.0311(8) Uani 1 1 d . . . . .
C34 C 1.2040(5) 0.5444(4) 0.3728(2) 0.0440(11) Uani 1 1 d . . . . .
H34 H 1.148755 0.586510 0.406985 0.053 Uiso 1 1 calc R . . . .
C35 C 1.3467(6) 0.4609(5) 0.3792(3) 0.0576(14) Uani 1 1 d . . . . .
H35 H 1.389945 0.445724 0.417357 0.069 Uiso 1 1 calc R . . . .
C36 C 1.4275(6) 0.3988(5) 0.3293(3) 0.0559(14) Uani 1 1 d . . . . .
H36 H 1.526982 0.342331 0.333072 0.067 Uiso 1 1 calc R . . . .
C37 C 1.3634(5) 0.4190(4) 0.2742(2) 0.0481(12) Uani 1 1 d . . . . .
H37 H 1.417767 0.375207 0.240518 0.058 Uiso 1 1 calc R . . . .
C38 C 1.2211(5) 0.5025(4) 0.2683(2) 0.0349(9) Uani 1 1 d . . . . .
H38 H 1.177260 0.516008 0.230450 0.042 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2425(2) 0.49129(15) 0.09944(7) 0.0790(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3517(3) 0.4880(2) -0.03336(9) 0.1110(8) Uani 1 1 d . . . . .
C39 C 0.1949(7) 0.4902(6) 0.0254(3) 0.0758(19) Uani 1 1 d . . . . .
H39A H 0.108412 0.565865 0.013953 0.091 Uiso 1 1 calc R . . . .
H39B H 0.164222 0.415282 0.027743 0.091 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 2.4805(11) . ?
Fe1 P1 2.2090(13) . ?
Fe1 S1 2.2423(14) . ?
Fe1 S2 2.2520(16) . ?
Fe1 C1 1.764(5) . ?
Fe1 C2 1.779(5) . ?
Fe2 P2 2.1832(13) . ?
Fe2 S1 2.2720(15) . ?
Fe2 S2 2.2540(15) . ?
Fe2 C3 1.755(6) . ?
Fe2 C4 1.774(5) . ?
P1 N1 1.765(3) . ?
P1 C8 1.825(5) . ?
P1 C14 1.831(4) . ?
P2 N1 1.743(3) . ?
P2 C27 1.831(4) . ?
P2 C33 1.843(4) . ?
S1 C5 1.824(4) . ?
S2 C7 1.836(5) . ?
S3 O5 1.654(7) . ?
S3 O5' 1.612(8) . ?
S3 O6 1.427(3) . ?
S3 O7 1.433(4) . ?
S3 O8 1.407(5) . ?
O1 C1 1.142(6) . ?
O2 C2 1.149(6) . ?
O3 C3 1.166(6) . ?
O4 C4 1.152(6) . ?
O5 C26 1.292(12) . ?
O5' C26' 1.012(10) . ?
N1 C20 1.436(5) . ?
N2 C21 1.354(5) . ?
N2 C22 1.339(6) . ?
N2 C25 1.490(5) . ?
N2 C25' 1.490(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.512(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.397(6) . ?
C8 C13 1.396(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 C19 1.384(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(5) . ?
C20 C24 1.389(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.547(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' C26' 1.549(10) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27 C28 1.387(5) . ?
C27 C32 1.393(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 C38 1.397(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(6) . ?
C38 H38 0.9500 . ?
Cl1 C39 1.756(7) . ?
Cl2 C39 1.770(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 Fe2 94.14(5) . . ?
P1 Fe1 S1 86.45(5) . . ?
P1 Fe1 S2 149.11(5) . . ?
S1 Fe1 Fe2 57.24(4) . . ?
S1 Fe1 S2 85.16(6) . . ?
S2 Fe1 Fe2 56.64(4) . . ?
C1 Fe1 Fe2 106.4(2) . . ?
C1 Fe1 P1 91.15(15) . . ?
C1 Fe1 S1 163.1(2) . . ?
C1 Fe1 S2 88.42(18) . . ?
C1 Fe1 C2 95.9(2) . . ?
C2 Fe1 Fe2 150.32(15) . . ?
C2 Fe1 P1 105.03(17) . . ?
C2 Fe1 S1 100.92(16) . . ?
C2 Fe1 S2 105.74(17) . . ?
P2 Fe2 Fe1 99.97(5) . . ?
P2 Fe2 S1 84.67(5) . . ?
P2 Fe2 S2 156.20(5) . . ?
S1 Fe2 Fe1 56.10(4) . . ?
S2 Fe2 Fe1 56.56(5) . . ?
S2 Fe2 S1 84.42(6) . . ?
C3 Fe2 Fe1 97.24(17) . . ?
C3 Fe2 P2 91.40(15) . . ?
C3 Fe2 S1 151.57(17) . . ?
C3 Fe2 S2 88.22(15) . . ?
C3 Fe2 C4 98.6(2) . . ?
C4 Fe2 Fe1 155.71(15) . . ?
C4 Fe2 P2 97.98(15) . . ?
C4 Fe2 S1 109.87(18) . . ?
C4 Fe2 S2 105.61(15) . . ?
N1 P1 Fe1 113.65(11) . . ?
N1 P1 C8 102.88(17) . . ?
N1 P1 C14 105.54(16) . . ?
C8 P1 Fe1 117.59(13) . . ?
C8 P1 C14 102.06(18) . . ?
C14 P1 Fe1 113.61(13) . . ?
N1 P2 Fe2 110.90(11) . . ?
N1 P2 C27 107.24(16) . . ?
N1 P2 C33 104.05(17) . . ?
C27 P2 Fe2 115.21(13) . . ?
C27 P2 C33 99.16(18) . . ?
C33 P2 Fe2 118.92(13) . . ?
Fe1 S1 Fe2 66.66(4) . . ?
C5 S1 Fe1 112.45(18) . . ?
C5 S1 Fe2 114.4(2) . . ?
Fe1 S2 Fe2 66.80(4) . . ?
C7 S2 Fe1 112.5(2) . . ?
C7 S2 Fe2 113.23(17) . . ?
O6 S3 O5 106.8(3) . . ?
O6 S3 O5' 101.9(3) . . ?
O6 S3 O7 115.4(3) . . ?
O7 S3 O5 114.6(3) . . ?
O7 S3 O5' 94.3(4) . . ?
O8 S3 O5 90.9(3) . . ?
O8 S3 O5' 117.1(4) . . ?
O8 S3 O6 111.2(3) . . ?
O8 S3 O7 115.3(3) . . ?
C26 O5 S3 118.6(6) . . ?
C26' O5' S3 156.1(8) . . ?
P2 N1 P1 119.39(17) . . ?
C20 N1 P1 118.5(2) . . ?
C20 N1 P2 120.0(2) . . ?
C21 N2 C25 118.4(4) . . ?
C21 N2 C25' 118.4(4) . . ?
C22 N2 C21 121.6(3) . . ?
C22 N2 C25 120.0(4) . . ?
C22 N2 C25' 120.0(4) . . ?
O1 C1 Fe1 178.2(4) . . ?
O2 C2 Fe1 179.4(5) . . ?
O3 C3 Fe2 179.3(4) . . ?
O4 C4 Fe2 176.2(5) . . ?
S1 C5 H5A 108.6 . . ?
S1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 S1 114.6(4) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.3(5) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
S2 C7 H7A 108.3 . . ?
S2 C7 H7B 108.3 . . ?
C6 C7 S2 115.8(3) . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 P1 122.9(3) . . ?
C13 C8 P1 119.4(3) . . ?
C13 C8 C9 117.6(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 120.7(3) . . ?
C19 C14 P1 120.8(3) . . ?
C19 C14 C15 117.8(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 N1 120.6(3) . . ?
C21 C20 C24 118.8(4) . . ?
C24 C20 N1 120.6(3) . . ?
N2 C21 C20 120.4(4) . . ?
N2 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 H22 119.7 . . ?
N2 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.9(4) . . ?
C24 C23 H23 120.6 . . ?
C20 C24 C23 119.8(4) . . ?
C20 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N2 C25 H25A 108.8 . . ?
N2 C25 H25B 108.8 . . ?
N2 C25 C26 113.6(5) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O5 C26 C25 115.9(8) . . ?
O5 C26 H26A 108.3 . . ?
O5 C26 H26B 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
N2 C25' H25C 110.4 . . ?
N2 C25' H25D 110.4 . . ?
N2 C25' C26' 106.6(4) . . ?
H25C C25' H25D 108.6 . . ?
C26' C25' H25C 110.4 . . ?
C26' C25' H25D 110.4 . . ?
O5' C26' C25' 133.0(9) . . ?
O5' C26' H26C 104.0 . . ?
O5' C26' H26D 104.0 . . ?
C25' C26' H26C 104.0 . . ?
C25' C26' H26D 104.0 . . ?
H26C C26' H26D 105.5 . . ?
C28 C27 P2 124.6(3) . . ?
C28 C27 C32 118.7(4) . . ?
C32 C27 P2 116.7(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.3(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P2 121.4(3) . . ?
C34 C33 C38 118.6(4) . . ?
C38 C33 P2 120.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(4) . . ?
C37 C38 H38 119.5 . . ?
Cl1 C39 Cl2 110.0(3) . . ?
Cl1 C39 H39A 109.7 . . ?
Cl1 C39 H39B 109.7 . . ?
Cl2 C39 H39A 109.7 . . ?
Cl2 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?

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 P1 N1 P2 16.2(2) . . . . ?
Fe1 P1 N1 C20 -147.1(2) . . . . ?
Fe1 P1 C8 C9 -158.0(3) . . . . ?
Fe1 P1 C8 C13 17.3(4) . . . . ?
Fe1 P1 C14 C15 91.7(3) . . . . ?
Fe1 P1 C14 C19 -78.0(3) . . . . ?
Fe1 S1 C5 C6 68.8(4) . . . . ?
Fe1 S2 C7 C6 -65.4(5) . . . . ?
Fe2 P2 N1 P1 -10.1(2) . . . . ?
Fe2 P2 N1 C20 152.9(2) . . . . ?
Fe2 P2 C27 C28 118.6(3) . . . . ?
Fe2 P2 C27 C32 -60.2(4) . . . . ?
Fe2 P2 C33 C34 -19.6(4) . . . . ?
Fe2 P2 C33 C38 159.2(3) . . . . ?
Fe2 S1 C5 C6 -4.7(4) . . . . ?
Fe2 S2 C7 C6 8.0(6) . . . . ?
P1 N1 C20 C21 -90.2(4) . . . . ?
P1 N1 C20 C24 88.7(4) . . . . ?
P1 C8 C9 C10 175.0(3) . . . . ?
P1 C8 C13 C12 -174.7(4) . . . . ?
P1 C14 C15 C16 -172.8(4) . . . . ?
P1 C14 C19 C18 173.0(4) . . . . ?
P2 N1 C20 C21 106.6(3) . . . . ?
P2 N1 C20 C24 -74.5(4) . . . . ?
P2 C27 C28 C29 -179.3(3) . . . . ?
P2 C27 C32 C31 179.1(4) . . . . ?
P2 C33 C34 C35 -179.4(4) . . . . ?
P2 C33 C38 C37 179.5(4) . . . . ?
S1 C5 C6 C7 -65.1(6) . . . . ?
S3 O5 C26 C25 145.4(6) . . . . ?
S3 O5' C26' C25' -120(2) . . . . ?
O6 S3 O5 C26 14.6(9) . . . . ?
O6 S3 O5' C26' 21(3) . . . . ?
O7 S3 O5 C26 -114.5(8) . . . . ?
O7 S3 O5' C26' -96(2) . . . . ?
O8 S3 O5 C26 127.0(8) . . . . ?
O8 S3 O5' C26' 142(2) . . . . ?
N1 P1 C8 C9 76.3(3) . . . . ?
N1 P1 C8 C13 -108.4(3) . . . . ?
N1 P1 C14 C15 -143.1(3) . . . . ?
N1 P1 C14 C19 47.2(4) . . . . ?
N1 P2 C27 C28 -5.4(4) . . . . ?
N1 P2 C27 C32 175.8(3) . . . . ?
N1 P2 C33 C34 104.3(4) . . . . ?
N1 P2 C33 C38 -76.8(4) . . . . ?
N1 C20 C21 N2 -179.9(3) . . . . ?
N1 C20 C24 C23 178.7(4) . . . . ?
N2 C22 C23 C24 -0.6(7) . . . . ?
N2 C25 C26 O5 34.2(10) . . . . ?
N2 C25' C26' O5' -64.1(13) . . . . ?
C5 C6 C7 S2 63.8(7) . . . . ?
C8 P1 N1 P2 144.4(2) . . . . ?
C8 P1 N1 C20 -18.9(3) . . . . ?
C8 P1 C14 C15 -35.9(4) . . . . ?
C8 P1 C14 C19 154.4(3) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C9 C8 C13 C12 0.9(6) . . . . ?
C9 C10 C11 C12 1.7(8) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C11 C12 C13 C8 0.0(8) . . . . ?
C13 C8 C9 C10 -0.4(6) . . . . ?
C14 P1 N1 P2 -108.9(2) . . . . ?
C14 P1 N1 C20 87.7(3) . . . . ?
C14 P1 C8 C9 -33.0(4) . . . . ?
C14 P1 C8 C13 142.3(3) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C14 C19 C18 3.1(6) . . . . ?
C15 C16 C17 C18 2.8(7) . . . . ?
C16 C17 C18 C19 -2.5(8) . . . . ?
C17 C18 C19 C14 -0.5(8) . . . . ?
C19 C14 C15 C16 -2.8(6) . . . . ?
C21 N2 C22 C23 -0.6(6) . . . . ?
C21 N2 C25 C26 66.0(6) . . . . ?
C21 N2 C25' C26' 114.8(5) . . . . ?
C21 C20 C24 C23 -2.3(6) . . . . ?
C22 N2 C21 C20 0.3(5) . . . . ?
C22 N2 C25 C26 -112.8(6) . . . . ?
C22 N2 C25' C26' -64.0(6) . . . . ?
C22 C23 C24 C20 2.1(6) . . . . ?
C24 C20 C21 N2 1.2(5) . . . . ?
C25 N2 C21 C20 -178.6(3) . . . . ?
C25 N2 C22 C23 178.2(4) . . . . ?
C25' N2 C21 C20 -178.6(3) . . . . ?
C25' N2 C22 C23 178.2(4) . . . . ?
C27 P2 N1 P1 116.4(2) . . . . ?
C27 P2 N1 C20 -80.5(3) . . . . ?
C27 P2 C33 C34 -145.2(4) . . . . ?
C27 P2 C33 C38 33.6(4) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C27 C32 C31 0.3(7) . . . . ?
C28 C29 C30 C31 -1.0(8) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C30 C31 C32 C27 -0.4(8) . . . . ?
C32 C27 C28 C29 -0.6(6) . . . . ?
C33 P2 N1 P1 -139.1(2) . . . . ?
C33 P2 N1 C20 24.0(3) . . . . ?
C33 P2 C27 C28 -113.3(4) . . . . ?
C33 P2 C27 C32 67.9(4) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C33 C38 C37 -1.7(6) . . . . ?
C34 C35 C36 C37 -1.3(9) . . . . ?
C35 C36 C37 C38 1.4(8) . . . . ?
C36 C37 C38 C33 0.1(7) . . . . ?
C38 C33 C34 C35 1.7(7) . . . . ?

_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_B
_database_code_depnum_ccdc_archive 'CCDC 1871842'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H32 Fe2 N2 O4 P2 S2'
_chemical_formula_sum            'C37 H32 Fe2 N2 O4 P2 S2'
_chemical_formula_weight         806.40
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.658(2)
_cell_length_b                   26.592(5)
_cell_length_c                   13.670(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.77(3)
_cell_angle_gamma                90
_cell_volume                     3709.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    8798
_cell_measurement_theta_min      1.7341
_cell_measurement_theta_max      27.9584
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7090
_reflns_number_total             8843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.098
_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)+(0.0808P)²+0.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1566
_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), C7(H7A,H7B), C20(H20A,H20B)
2.b 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), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22784(4) 0.35734(2) 0.68887(4) 0.01883(13) Uani 1 1 d . . . . .
Fe2 Fe 0.47178(4) 0.35844(2) 0.74397(3) 0.01890(13) Uani 1 1 d . . . . .
S1 S 0.34877(9) 0.36027(3) 0.85275(6) 0.0255(2) Uani 1 1 d . . . . .
S2 S 0.34863(8) 0.42397(3) 0.66906(6) 0.02019(18) Uani 1 1 d . . . . .
P1 P 0.20039(8) 0.33898(3) 0.52722(6) 0.01768(18) Uani 1 1 d . . . . .
P2 P 0.49242(8) 0.33749(3) 0.59419(6) 0.01755(18) Uani 1 1 d . . . . .
O1 O 0.1551(3) 0.25495(10) 0.7242(2) 0.0429(7) Uani 1 1 d . . . . .
O2 O -0.0217(3) 0.40236(12) 0.6879(3) 0.0547(9) Uani 1 1 d . . . . .
O3 O 0.7258(3) 0.40697(12) 0.8308(3) 0.0544(8) Uani 1 1 d . . . . .
O4 O 0.5498(3) 0.25830(9) 0.8259(2) 0.0368(6) Uani 1 1 d . . . . .
N1 N 0.3467(2) 0.33196(9) 0.49971(19) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.3454(4) 0.38907(14) 0.1543(3) 0.0514(10) Uani 1 1 d . . . . .
C1 C 0.1855(3) 0.29520(13) 0.7099(3) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.0751(4) 0.38508(13) 0.6850(3) 0.0297(8) Uani 1 1 d . . . . .
C3 C 0.6257(3) 0.38787(13) 0.7975(3) 0.0312(8) Uani 1 1 d . . . . .
C4 C 0.5186(3) 0.29751(13) 0.7916(3) 0.0258(7) Uani 1 1 d . . . . .
C5 C 0.3429(4) 0.42230(14) 0.9088(3) 0.0387(9) Uani 1 1 d . . . . .
H5A H 0.251723 0.431627 0.896796 0.046 Uiso 1 1 calc R . . . .
H5B H 0.381570 0.419724 0.982115 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4108(4) 0.46390(15) 0.8699(3) 0.0405(9) Uani 1 1 d . . . . .
H6A H 0.408953 0.494110 0.909226 0.049 Uiso 1 1 calc R . . . .
H6B H 0.501842 0.454712 0.880517 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3498(4) 0.47507(13) 0.7590(3) 0.0305(8) Uani 1 1 d . . . . .
H7A H 0.395734 0.503428 0.740733 0.037 Uiso 1 1 calc R . . . .
H7B H 0.259960 0.485493 0.749874 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1048(3) 0.28185(12) 0.4855(3) 0.0220(7) Uani 1 1 d . . . . .
C9 C 0.1528(4) 0.23641(14) 0.4658(4) 0.0414(10) Uani 1 1 d . . . . .
H9 H 0.240467 0.233737 0.467543 0.050 Uiso 1 1 calc R . . . .
C10 C 0.0731(5) 0.19435(16) 0.4434(4) 0.0581(14) Uani 1 1 d . . . . .
H10 H 0.107712 0.163800 0.430497 0.070 Uiso 1 1 calc R . . . .
C11 C -0.0545(4) 0.19732(15) 0.4400(4) 0.0452(11) Uani 1 1 d . . . . .
H11 H -0.107257 0.168825 0.425481 0.054 Uiso 1 1 calc R . . . .
C12 C -0.1064(4) 0.24246(15) 0.4582(3) 0.0410(10) Uani 1 1 d . . . . .
H12 H -0.194601 0.244808 0.454987 0.049 Uiso 1 1 calc R . . . .
C13 C -0.0268(3) 0.28426(13) 0.4811(3) 0.0311(8) Uani 1 1 d . . . . .
H13 H -0.061934 0.314703 0.494030 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1080(3) 0.38268(12) 0.4288(3) 0.0211(6) Uani 1 1 d . . . . .
C15 C 0.0552(3) 0.36711(14) 0.3270(3) 0.0285(7) Uani 1 1 d . . . . .
H15 H 0.059285 0.333432 0.309821 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0031(3) 0.40187(16) 0.2522(3) 0.0366(9) Uani 1 1 d . . . . .
H16 H -0.036311 0.391481 0.184678 0.044 Uiso 1 1 calc R . . . .
C17 C -0.0121(3) 0.45166(15) 0.2769(3) 0.0359(9) Uani 1 1 d . . . . .
H17 H -0.049928 0.474854 0.225977 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0347(3) 0.46710(14) 0.3769(3) 0.0315(8) Uani 1 1 d . . . . .
H18 H 0.026889 0.500623 0.393645 0.038 Uiso 1 1 calc R . . . .
C19 C 0.0934(3) 0.43294(12) 0.4526(3) 0.0245(7) Uani 1 1 d . . . . .
H19 H 0.123485 0.443618 0.520120 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3484(3) 0.32065(12) 0.3940(2) 0.0225(7) Uani 1 1 d . . . . .
H20A H 0.272404 0.300112 0.362142 0.027 Uiso 1 1 calc R . . . .
H20B H 0.425417 0.300383 0.397883 0.027 Uiso 1 1 calc R . . . .
C21 C 0.3490(3) 0.36464(12) 0.3243(3) 0.0229(7) Uani 1 1 d . . . . .
C22 C 0.3482(3) 0.41437(12) 0.3513(3) 0.0243(7) Uani 1 1 d . . . . .
H22 H 0.350750 0.423213 0.417625 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3435(3) 0.45106(13) 0.2790(3) 0.0302(8) Uani 1 1 d . . . . .
H23 H 0.341276 0.484879 0.295733 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3423(4) 0.43711(16) 0.1827(3) 0.0404(9) Uani 1 1 d . . . . .
H24 H 0.339102 0.462144 0.134571 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3483(4) 0.35417(15) 0.2259(3) 0.0402(10) Uani 1 1 d . . . . .
H25 H 0.350044 0.320558 0.207555 0.048 Uiso 1 1 calc R . . . .
C26 C 0.5805(3) 0.27820(12) 0.6022(3) 0.0236(7) Uani 1 1 d . . . . .
C27 C 0.5222(4) 0.23261(13) 0.5719(3) 0.0379(9) Uani 1 1 d . . . . .
H27 H 0.433780 0.231588 0.535724 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5920(5) 0.18798(15) 0.5940(4) 0.0534(12) Uani 1 1 d . . . . .
H28 H 0.550330 0.157446 0.572999 0.064 Uiso 1 1 calc R . . . .
C29 C 0.7225(5) 0.18904(15) 0.6467(4) 0.0483(11) Uani 1 1 d . . . . .
H29 H 0.769532 0.159175 0.661598 0.058 Uiso 1 1 calc R . . . .
C30 C 0.7844(4) 0.23456(16) 0.6779(4) 0.0442(10) Uani 1 1 d . . . . .
H30 H 0.873003 0.235379 0.713777 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7135(4) 0.27878(14) 0.6554(3) 0.0347(9) Uani 1 1 d . . . . .
H31 H 0.755113 0.309339 0.676007 0.042 Uiso 1 1 calc R . . . .
C32 C 0.5916(3) 0.37713(12) 0.5363(2) 0.0207(6) Uani 1 1 d . . . . .
C33 C 0.6523(3) 0.35741(12) 0.4672(3) 0.0253(7) Uani 1 1 d . . . . .
H33 H 0.645057 0.323293 0.451577 0.030 Uiso 1 1 calc R . . . .
C34 C 0.7236(3) 0.38857(14) 0.4215(3) 0.0309(8) Uani 1 1 d . . . . .
H34 H 0.763423 0.375373 0.374888 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7353(3) 0.43896(14) 0.4451(3) 0.0343(9) Uani 1 1 d . . . . .
H35 H 0.783665 0.459738 0.414916 0.041 Uiso 1 1 calc R . . . .
C36 C 0.6760(3) 0.45857(14) 0.5129(3) 0.0351(9) Uani 1 1 d . . . . .
H36 H 0.683848 0.492698 0.528358 0.042 Uiso 1 1 calc R . . . .
C37 C 0.6050(3) 0.42817(12) 0.5584(3) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.565242 0.441930 0.604498 0.031 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 2.4895(9) . ?
Fe1 S1 2.2405(12) . ?
Fe1 S2 2.2519(9) . ?
Fe1 P1 2.1987(10) . ?
Fe1 C1 1.758(4) . ?
Fe1 C2 1.774(4) . ?
Fe2 S1 2.2489(10) . ?
Fe2 S2 2.2434(10) . ?
Fe2 P2 2.1934(10) . ?
Fe2 C3 1.774(4) . ?
Fe2 C4 1.764(4) . ?
S1 C5 1.827(4) . ?
S2 C7 1.830(3) . ?
P1 N1 1.716(3) . ?
P1 C8 1.826(3) . ?
P1 C14 1.835(3) . ?
P2 N1 1.716(3) . ?
P2 C26 1.822(3) . ?
P2 C32 1.827(3) . ?
O1 C1 1.152(4) . ?
O2 C2 1.141(4) . ?
O3 C3 1.150(4) . ?
O4 C4 1.152(4) . ?
N1 C20 1.482(4) . ?
N2 C24 1.338(5) . ?
N2 C25 1.343(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.501(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.497(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.369(5) . ?
C8 C13 1.388(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.350(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(5) . ?
C14 C19 1.395(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(4) . ?
C21 C22 1.374(5) . ?
C21 C25 1.371(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.371(5) . ?
C26 C31 1.393(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(4) . ?
C32 C37 1.389(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.367(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9300 . ?

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 56.48(4) . . ?
S1 Fe1 S2 84.78(4) . . ?
S2 Fe1 Fe2 56.21(3) . . ?
P1 Fe1 Fe2 97.54(4) . . ?
P1 Fe1 S1 152.13(4) . . ?
P1 Fe1 S2 88.21(4) . . ?
C1 Fe1 Fe2 104.85(12) . . ?
C1 Fe1 S1 88.26(12) . . ?
C1 Fe1 S2 160.33(12) . . ?
C1 Fe1 P1 89.41(11) . . ?
C1 Fe1 C2 96.85(16) . . ?
C2 Fe1 Fe2 150.86(12) . . ?
C2 Fe1 S1 105.89(13) . . ?
C2 Fe1 S2 102.75(12) . . ?
C2 Fe1 P1 101.97(13) . . ?
S1 Fe2 Fe1 56.16(3) . . ?
S2 Fe2 Fe1 56.53(3) . . ?
S2 Fe2 S1 84.78(3) . . ?
P2 Fe2 Fe1 95.27(4) . . ?
P2 Fe2 S1 149.02(4) . . ?
P2 Fe2 S2 88.52(4) . . ?
C3 Fe2 Fe1 152.98(12) . . ?
C3 Fe2 S1 111.36(12) . . ?
C3 Fe2 S2 101.26(12) . . ?
C3 Fe2 P2 99.61(13) . . ?
C4 Fe2 Fe1 105.10(11) . . ?
C4 Fe2 S1 86.12(10) . . ?
C4 Fe2 S2 161.46(11) . . ?
C4 Fe2 P2 91.01(11) . . ?
C4 Fe2 C3 97.09(16) . . ?
Fe1 S1 Fe2 67.36(3) . . ?
C5 S1 Fe1 111.78(14) . . ?
C5 S1 Fe2 113.18(13) . . ?
Fe2 S2 Fe1 67.26(3) . . ?
C7 S2 Fe1 113.38(12) . . ?
C7 S2 Fe2 112.36(12) . . ?
N1 P1 Fe1 112.24(10) . . ?
N1 P1 C8 107.52(13) . . ?
N1 P1 C14 103.73(13) . . ?
C8 P1 Fe1 113.55(11) . . ?
C8 P1 C14 99.48(15) . . ?
C14 P1 Fe1 118.94(11) . . ?
N1 P2 Fe2 114.30(9) . . ?
N1 P2 C26 108.06(14) . . ?
N1 P2 C32 103.58(14) . . ?
C26 P2 Fe2 110.65(11) . . ?
C26 P2 C32 99.93(14) . . ?
C32 P2 Fe2 118.95(11) . . ?
P2 N1 P1 120.54(15) . . ?
C20 N1 P1 120.3(2) . . ?
C20 N1 P2 119.2(2) . . ?
C24 N2 C25 116.4(3) . . ?
O1 C1 Fe1 178.3(3) . . ?
O2 C2 Fe1 176.3(3) . . ?
O3 C3 Fe2 179.1(4) . . ?
O4 C4 Fe2 177.8(3) . . ?
S1 C5 H5A 108.3 . . ?
S1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 S1 116.0(3) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 113.1(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
S2 C7 H7A 108.1 . . ?
S2 C7 H7B 108.1 . . ?
C6 C7 S2 116.7(3) . . ?
C6 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 P1 126.1(3) . . ?
C9 C8 C13 117.6(3) . . ?
C13 C8 P1 116.1(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 P1 121.1(3) . . ?
C19 C14 P1 120.6(3) . . ?
C19 C14 C15 118.3(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
N1 C20 H20A 107.9 . . ?
N1 C20 H20B 107.9 . . ?
N1 C20 C21 117.5(3) . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C22 C21 C20 125.1(3) . . ?
C25 C21 C20 117.5(3) . . ?
C25 C21 C22 117.4(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
N2 C24 C23 123.1(4) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
N2 C25 C21 124.6(4) . . ?
N2 C25 H25 117.7 . . ?
C21 C25 H25 117.7 . . ?
C27 C26 P2 124.5(3) . . ?
C27 C26 C31 118.1(3) . . ?
C31 C26 P2 116.8(3) . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P2 121.1(2) . . ?
C37 C32 P2 120.4(2) . . ?
C37 C32 C33 118.5(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C5 C6 -69.3(3) . . . . ?
Fe1 S2 C7 C6 63.9(3) . . . . ?
Fe1 P1 N1 P2 1.88(18) . . . . ?
Fe1 P1 N1 C20 -178.60(19) . . . . ?
Fe1 P1 C8 C9 -106.4(3) . . . . ?
Fe1 P1 C8 C13 68.3(3) . . . . ?
Fe1 P1 C14 C15 -161.4(2) . . . . ?
Fe1 P1 C14 C19 21.4(3) . . . . ?
Fe2 S1 C5 C6 4.4(4) . . . . ?
Fe2 S2 C7 C6 -9.9(3) . . . . ?
Fe2 P2 N1 P1 -3.73(19) . . . . ?
Fe2 P2 N1 C20 176.75(19) . . . . ?
Fe2 P2 C26 C27 101.1(3) . . . . ?
Fe2 P2 C26 C31 -69.8(3) . . . . ?
Fe2 P2 C32 C33 153.5(2) . . . . ?
Fe2 P2 C32 C37 -28.4(3) . . . . ?
S1 C5 C6 C7 64.2(4) . . . . ?
P1 N1 C20 C21 89.3(3) . . . . ?
P1 C8 C9 C10 174.1(4) . . . . ?
P1 C8 C13 C12 -175.1(3) . . . . ?
P1 C14 C15 C16 -173.7(3) . . . . ?
P1 C14 C19 C18 173.8(2) . . . . ?
P2 N1 C20 C21 -91.2(3) . . . . ?
P2 C26 C27 C28 -170.1(4) . . . . ?
P2 C26 C31 C30 170.9(3) . . . . ?
P2 C32 C33 C34 177.8(3) . . . . ?
P2 C32 C37 C36 -178.0(3) . . . . ?
N1 P1 C8 C9 18.4(4) . . . . ?
N1 P1 C8 C13 -166.9(3) . . . . ?
N1 P1 C14 C15 73.1(3) . . . . ?
N1 P1 C14 C19 -104.1(3) . . . . ?
N1 P2 C26 C27 -24.8(4) . . . . ?
N1 P2 C26 C31 164.3(3) . . . . ?
N1 P2 C32 C33 -78.4(3) . . . . ?
N1 P2 C32 C37 99.7(3) . . . . ?
N1 C20 C21 C22 0.1(5) . . . . ?
N1 C20 C21 C25 -178.9(3) . . . . ?
C5 C6 C7 S2 -61.1(4) . . . . ?
C8 P1 N1 P2 -123.69(17) . . . . ?
C8 P1 N1 C20 55.8(3) . . . . ?
C8 P1 C14 C15 -37.7(3) . . . . ?
C8 P1 C14 C19 145.1(3) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C8 C13 C12 0.1(6) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 C8 0.6(6) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
C14 P1 N1 P2 131.54(17) . . . . ?
C14 P1 N1 C20 -48.9(2) . . . . ?
C14 P1 C8 C9 126.2(4) . . . . ?
C14 P1 C8 C13 -59.1(3) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C14 C19 C18 -3.5(5) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C14 1.1(5) . . . . ?
C19 C14 C15 C16 3.6(5) . . . . ?
C20 C21 C22 C23 -177.4(3) . . . . ?
C20 C21 C25 N2 178.2(4) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C21 C25 N2 -0.8(6) . . . . ?
C22 C23 C24 N2 0.0(6) . . . . ?
C24 N2 C25 C21 -0.3(7) . . . . ?
C25 N2 C24 C23 0.8(7) . . . . ?
C25 C21 C22 C23 1.6(5) . . . . ?
C26 P2 N1 P1 119.92(17) . . . . ?
C26 P2 N1 C20 -59.6(2) . . . . ?
C26 P2 C32 C33 33.1(3) . . . . ?
C26 P2 C32 C37 -148.8(3) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C27 C26 C31 C30 -0.6(6) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C29 C30 C31 C26 0.3(6) . . . . ?
C31 C26 C27 C28 0.6(6) . . . . ?
C32 P2 N1 P1 -134.68(17) . . . . ?
C32 P2 N1 C20 45.8(2) . . . . ?
C32 P2 C26 C27 -132.7(3) . . . . ?
C32 P2 C26 C31 56.4(3) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 C32 C37 C36 0.2(5) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C32 -0.2(6) . . . . ?
C37 C32 C33 C34 -0.3(5) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 179 86 ' '
2 0.000 0.500 0.000 179 86 ' '

_platon_squeeze_void_probe_radius 1.20
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1871843'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Br, C40 H39 Fe2 N2 O5 P2 S2, 1.75(C H Cl3), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C42.50 H42.25 Br Cl6.75 Fe2 N2 O5 P2 S2'
_chemical_formula_weight         1217.99
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.1716(6)
_cell_length_b                   29.8239(16)
_cell_length_c                   16.4070(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.058(6)
_cell_angle_gamma                90
_cell_volume                     5226.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0440
_cell_measurement_theta_min      2.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24222
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  93.00   1.00    8.69    --   11.08 178.00 120.00   36
  2  ω    -28.00  92.00   1.00    8.69    --   11.08   0.00-180.00  120
  3  ω    -14.00  25.00   1.00    8.69    --  -11.24 -99.00 120.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141970000
_diffrn_orient_matrix_UB_12      0.0109975000
_diffrn_orient_matrix_UB_13      0.0343600000
_diffrn_orient_matrix_UB_21      -0.0053536000
_diffrn_orient_matrix_UB_22      0.0206912000
_diffrn_orient_matrix_UB_23      -0.0221092000
_diffrn_orient_matrix_UB_31      -0.0646433000
_diffrn_orient_matrix_UB_32      -0.0041433000
_diffrn_orient_matrix_UB_33      -0.0193538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7136
_reflns_number_total             9191
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.146
_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)+(0.0604P)²+14.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl12) \\sim Ueq, Uanis(Cl8) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: Cl8(0.75) Cl9(0.75) Cl10(0.75) C46(0.75) H46(0.75) Cl11(0.75)
 Cl12(0.75) C47(0.75) H47A(0.75) H47B(0.75)
4.a Ternary CH refined with riding coordinates:
 C45(H45), C46(H46)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C36(H36A,H36B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C47(H47A,H47B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39),
 C40(H40), C41(H41)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.500000 0.500000 0.500000 0.02129(18) Uani 1 2 d S T P . .
Br2 Br 0.500000 0.500000 1.000000 0.02474(19) Uani 1 2 d S T P . .
Fe1 Fe 0.61635(6) 0.22779(2) 0.56956(4) 0.01428(17) Uani 1 1 d . . . . .
Fe2 Fe 0.38662(6) 0.23666(2) 0.52383(4) 0.01383(17) Uani 1 1 d . . . . .
S1 S 0.48210(11) 0.16990(4) 0.52627(7) 0.0183(3) Uani 1 1 d . . . . .
S2 S 0.50387(10) 0.24149(4) 0.66098(7) 0.0142(2) Uani 1 1 d . . . . .
P1 P 0.66719(10) 0.29845(4) 0.58773(7) 0.0118(3) Uani 1 1 d . . . . .
P2 P 0.38889(9) 0.31060(4) 0.52352(7) 0.0109(3) Uani 1 1 d . . . . .
O1 O 0.8641(4) 0.19322(15) 0.6580(3) 0.0536(13) Uani 1 1 d . . . . .
O2 O 0.6369(4) 0.23039(14) 0.3965(2) 0.0351(10) Uani 1 1 d . . . . .
O3 O 0.3332(4) 0.22982(14) 0.3392(2) 0.0367(10) Uani 1 1 d . . . . .
O4 O 0.1385(3) 0.21512(15) 0.5397(3) 0.0393(10) Uani 1 1 d . . . . .
O5 O 0.4074(3) 0.55413(12) 0.6423(2) 0.0263(8) Uani 1 1 d . . . . .
H5 H 0.420732 0.544537 0.598976 0.040 Uiso 1 1 calc GR . . . .
N1 N 0.5372(3) 0.33281(13) 0.5673(2) 0.0112(8) Uani 1 1 d . . . . .
N2 N 0.5351(3) 0.45051(14) 0.7752(2) 0.0161(8) Uani 1 1 d . . . . .
C5 C 0.7646(5) 0.20627(19) 0.6251(4) 0.0281(12) Uani 1 1 d . . . . .
C6 C 0.6317(4) 0.22930(17) 0.4657(3) 0.0222(11) Uani 1 1 d . . . . .
C7 C 0.3520(5) 0.23343(18) 0.4116(3) 0.0234(11) Uani 1 1 d . . . . .
C8 C 0.2356(5) 0.22430(18) 0.5334(3) 0.0231(11) Uani 1 1 d . . . . .
C9 C 0.4647(5) 0.13418(18) 0.6125(3) 0.0222(11) Uani 1 1 d . . . . .
H9A H 0.376699 0.132832 0.609217 0.027 Uiso 1 1 calc R . . . .
H9B H 0.491100 0.104049 0.603571 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5376(5) 0.14915(17) 0.7009(3) 0.0227(11) Uani 1 1 d . . . . .
H10A H 0.624982 0.152509 0.703613 0.027 Uiso 1 1 calc R . . . .
H10B H 0.532250 0.126103 0.741469 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4902(5) 0.19319(18) 0.7267(3) 0.0231(11) Uani 1 1 d . . . . .
H11A H 0.536436 0.199588 0.785431 0.028 Uiso 1 1 calc R . . . .
H11B H 0.402863 0.189558 0.724038 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7704(4) 0.31500(17) 0.6935(3) 0.0166(10) Uani 1 1 d . . . . .
C13 C 0.8372(4) 0.35566(17) 0.7049(3) 0.0180(10) Uani 1 1 d . . . . .
H13 H 0.828531 0.374854 0.658889 0.022 Uiso 1 1 calc R . . . .
C14 C 0.9154(4) 0.3672(2) 0.7841(3) 0.0252(12) Uani 1 1 d . . . . .
H14 H 0.956903 0.394598 0.791525 0.030 Uiso 1 1 calc R . . . .
C15 C 0.9325(5) 0.3383(2) 0.8526(3) 0.0342(14) Uani 1 1 d . . . . .
H15 H 0.985326 0.346257 0.905869 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8708(5) 0.2975(2) 0.8415(3) 0.0344(14) Uani 1 1 d . . . . .
H16 H 0.883901 0.277677 0.886990 0.041 Uiso 1 1 calc R . . . .
C17 C 0.7892(4) 0.28626(19) 0.7627(3) 0.0243(12) Uani 1 1 d . . . . .
H17 H 0.746611 0.259080 0.756046 0.029 Uiso 1 1 calc R . . . .
C18 C 0.7608(4) 0.31939(16) 0.5210(3) 0.0128(9) Uani 1 1 d . . . . .
C19 C 0.7143(4) 0.34657(18) 0.4512(3) 0.0198(11) Uani 1 1 d . . . . .
H19 H 0.631615 0.356261 0.437186 0.024 Uiso 1 1 calc R . . . .
C20 C 0.7898(4) 0.35978(18) 0.4012(3) 0.0228(11) Uani 1 1 d . . . . .
H20 H 0.758734 0.379287 0.355669 0.027 Uiso 1 1 calc R . . . .
C21 C 0.9101(4) 0.34393(18) 0.4193(3) 0.0227(11) Uani 1 1 d . . . . .
H21 H 0.959813 0.351962 0.385033 0.027 Uiso 1 1 calc R . . . .
C22 C 0.9570(4) 0.31603(19) 0.4884(3) 0.0240(12) Uani 1 1 d . . . . .
H22 H 1.038751 0.305508 0.500811 0.029 Uiso 1 1 calc R . . . .
C23 C 0.8836(4) 0.30360(18) 0.5393(3) 0.0207(11) Uani 1 1 d . . . . .
H23 H 0.915859 0.284730 0.585654 0.025 Uiso 1 1 calc R . . . .
C24 C 0.3238(4) 0.33690(16) 0.4186(3) 0.0145(10) Uani 1 1 d . . . . .
C25 C 0.2062(4) 0.32021(18) 0.3696(3) 0.0204(11) Uani 1 1 d . . . . .
H25 H 0.169384 0.296614 0.390542 0.025 Uiso 1 1 calc R . . . .
C26 C 0.1456(4) 0.33850(19) 0.2913(3) 0.0235(12) Uani 1 1 d . . . . .
H26 H 0.068224 0.327201 0.259848 0.028 Uiso 1 1 calc R . . . .
C27 C 0.1991(4) 0.3737(2) 0.2591(3) 0.0267(13) Uani 1 1 d . . . . .
H27 H 0.158243 0.385745 0.205965 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3130(4) 0.39058(19) 0.3062(3) 0.0236(11) Uani 1 1 d . . . . .
H28 H 0.348956 0.414306 0.284968 0.028 Uiso 1 1 calc R . . . .
C29 C 0.3743(4) 0.37232(16) 0.3851(3) 0.0140(10) Uani 1 1 d . . . . .
H29 H 0.451160 0.384142 0.416315 0.017 Uiso 1 1 calc R . . . .
C30 C 0.2942(4) 0.34063(16) 0.5810(3) 0.0141(10) Uani 1 1 d . . . . .
C31 C 0.2482(4) 0.38369(17) 0.5572(3) 0.0160(10) Uani 1 1 d . . . . .
H31 H 0.264205 0.397407 0.510541 0.019 Uiso 1 1 calc R . . . .
C32 C 0.1791(4) 0.40633(18) 0.6018(3) 0.0223(11) Uani 1 1 d . . . . .
H32 H 0.150554 0.435237 0.585697 0.027 Uiso 1 1 calc R . . . .
C33 C 0.1526(4) 0.38607(19) 0.6698(3) 0.0247(12) Uani 1 1 d . . . . .
H33 H 0.106300 0.401305 0.699739 0.030 Uiso 1 1 calc R . . . .
C34 C 0.1948(4) 0.34309(19) 0.6937(3) 0.0246(12) Uani 1 1 d . . . . .
H34 H 0.176231 0.329425 0.739507 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2652(4) 0.32008(17) 0.6495(3) 0.0177(10) Uani 1 1 d . . . . .
H35 H 0.292878 0.291083 0.665588 0.021 Uiso 1 1 calc R . . . .
C36 C 0.5531(4) 0.38010(16) 0.5914(3) 0.0129(9) Uani 1 1 d . . . . .
H36A H 0.489573 0.397172 0.549976 0.016 Uiso 1 1 calc R . . . .
H36B H 0.633892 0.389839 0.587168 0.016 Uiso 1 1 calc R . . . .
C37 C 0.5455(4) 0.39199(16) 0.6799(3) 0.0129(10) Uani 1 1 d . . . . .
C38 C 0.5453(4) 0.43661(17) 0.6994(3) 0.0152(10) Uani 1 1 d . . . . .
H38 H 0.552287 0.457793 0.659497 0.018 Uiso 1 1 calc R . . . .
C39 C 0.5235(4) 0.42095(18) 0.8344(3) 0.0201(11) Uani 1 1 d . . . . .
H39 H 0.514795 0.431071 0.885978 0.024 Uiso 1 1 calc R . . . .
C40 C 0.5247(4) 0.37584(17) 0.8184(3) 0.0196(11) Uani 1 1 d . . . . .
H40 H 0.517741 0.355256 0.859358 0.024 Uiso 1 1 calc R . . . .
C41 C 0.5364(4) 0.36104(17) 0.7409(3) 0.0156(10) Uani 1 1 d . . . . .
H41 H 0.538100 0.330489 0.729880 0.019 Uiso 1 1 calc R . . . .
C42 C 0.5291(4) 0.49941(17) 0.7918(3) 0.0203(11) Uani 1 1 d . . . . .
H42A H 0.575138 0.515657 0.759481 0.024 Uiso 1 1 calc R . . . .
H42B H 0.568853 0.505237 0.851855 0.024 Uiso 1 1 calc R . . . .
C43 C 0.3950(4) 0.51640(18) 0.7675(3) 0.0230(11) Uani 1 1 d . . . . .
H43A H 0.344661 0.495546 0.788796 0.028 Uiso 1 1 calc R . . . .
H43B H 0.393414 0.545043 0.795147 0.028 Uiso 1 1 calc R . . . .
C44 C 0.3369(5) 0.52203(19) 0.6731(3) 0.0250(12) Uani 1 1 d . . . . .
H44A H 0.336628 0.493555 0.644467 0.030 Uiso 1 1 calc R . . . .
H44B H 0.250979 0.532116 0.661496 0.030 Uiso 1 1 calc R . . . .
Cl5 Cl 0.85038(14) 0.45554(6) 0.55255(10) 0.0454(4) Uani 1 1 d . . . . .
Cl6 Cl 0.83350(14) 0.48961(6) 0.71411(10) 0.0432(4) Uani 1 1 d . . . . .
Cl7 Cl 0.94960(14) 0.54318(6) 0.61141(11) 0.0506(4) Uani 1 1 d . . . . .
C45 C 0.8308(5) 0.5042(2) 0.6100(4) 0.0336(14) Uani 1 1 d . . . . .
H45 H 0.749515 0.517745 0.581181 0.040 Uiso 1 1 calc R . . . .
Cl8 Cl 0.0821(3) 0.47696(10) 0.8878(2) 0.0855(9) Uani 0.75 1 d . U . . .
Cl9 Cl 0.1693(2) 0.44463(11) 1.06158(18) 0.0696(8) Uani 0.75 1 d . . . . .
Cl10 Cl 0.23584(19) 0.40091(9) 0.92067(16) 0.0593(7) Uani 0.75 1 d . . . . .
C46 C 0.1995(6) 0.4513(3) 0.9634(5) 0.044(2) Uani 0.75 1 d . . . . .
H46 H 0.273310 0.470633 0.973551 0.052 Uiso 0.75 1 calc R . . . .
Cl11 Cl 0.86127(18) 0.41743(8) 1.18282(15) 0.0514(6) Uani 0.75 1 d . . . . .
Cl12 Cl 0.8240(2) 0.41018(12) 0.99977(18) 0.0770(8) Uani 0.75 1 d . U . . .
C47 C 0.7542(6) 0.4111(2) 1.0802(6) 0.036(2) Uani 0.75 1 d . . . . .
H47A H 0.707956 0.383470 1.078527 0.043 Uiso 0.75 1 calc R . . . .
H47B H 0.694651 0.435675 1.069947 0.043 Uiso 0.75 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 2.4678(9) . ?
Fe1 S1 2.2604(14) . ?
Fe1 S2 2.2586(13) . ?
Fe1 P1 2.1803(14) . ?
Fe1 C5 1.761(5) . ?
Fe1 C6 1.763(5) . ?
Fe2 S1 2.2537(14) . ?
Fe2 S2 2.2518(12) . ?
Fe2 P2 2.2053(14) . ?
Fe2 C7 1.770(5) . ?
Fe2 C8 1.779(5) . ?
S1 C9 1.826(5) . ?
S2 C11 1.832(5) . ?
P1 N1 1.728(4) . ?
P1 C12 1.847(4) . ?
P1 C18 1.831(4) . ?
P2 N1 1.732(3) . ?
P2 C24 1.836(5) . ?
P2 C30 1.843(4) . ?
O1 C5 1.152(6) . ?
O2 C6 1.154(6) . ?
O3 C7 1.149(6) . ?
O4 C8 1.152(6) . ?
O5 H5 0.8200 . ?
O5 C44 1.423(6) . ?
N1 C36 1.461(6) . ?
N2 C38 1.346(6) . ?
N2 C39 1.346(6) . ?
N2 C42 1.489(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.508(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.407(7) . ?
C12 C17 1.387(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(7) . ?
C18 C23 1.397(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.415(6) . ?
C24 C29 1.385(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(7) . ?
C30 C35 1.399(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.397(7) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.522(6) . ?
C37 C38 1.369(7) . ?
C37 C41 1.387(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.371(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(6) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.520(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.502(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
Cl5 C45 1.778(7) . ?
Cl6 C45 1.754(6) . ?
Cl7 C45 1.760(6) . ?
C45 H45 0.9800 . ?
Cl8 C46 1.700(8) . ?
Cl9 C46 1.751(8) . ?
Cl10 C46 1.755(10) . ?
C46 H46 0.9800 . ?
Cl11 C47 1.767(9) . ?
Cl12 C47 1.718(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 56.73(4) . . ?
S2 Fe1 Fe2 56.70(3) . . ?
S2 Fe1 S1 84.25(5) . . ?
P1 Fe1 Fe2 98.27(4) . . ?
P1 Fe1 S1 154.62(5) . . ?
P1 Fe1 S2 84.70(5) . . ?
C5 Fe1 Fe2 158.90(18) . . ?
C5 Fe1 S1 108.73(19) . . ?
C5 Fe1 S2 110.13(18) . . ?
C5 Fe1 P1 96.53(18) . . ?
C5 Fe1 C6 99.6(2) . . ?
C6 Fe1 Fe2 95.22(16) . . ?
C6 Fe1 S1 87.69(16) . . ?
C6 Fe1 S2 150.27(17) . . ?
C6 Fe1 P1 90.69(17) . . ?
S1 Fe2 Fe1 56.99(4) . . ?
S2 Fe2 Fe1 56.96(3) . . ?
S2 Fe2 S1 84.56(5) . . ?
P2 Fe2 Fe1 95.53(4) . . ?
P2 Fe2 S1 151.37(5) . . ?
P2 Fe2 S2 86.25(5) . . ?
C7 Fe2 Fe1 101.60(16) . . ?
C7 Fe2 S1 85.89(17) . . ?
C7 Fe2 S2 158.25(17) . . ?
C7 Fe2 P2 92.93(17) . . ?
C7 Fe2 C8 99.1(2) . . ?
C8 Fe2 Fe1 151.61(17) . . ?
C8 Fe2 S1 105.76(18) . . ?
C8 Fe2 S2 102.33(16) . . ?
C8 Fe2 P2 102.67(18) . . ?
Fe2 S1 Fe1 66.28(4) . . ?
C9 S1 Fe1 114.43(17) . . ?
C9 S1 Fe2 111.83(17) . . ?
Fe2 S2 Fe1 66.34(4) . . ?
C11 S2 Fe1 114.01(17) . . ?
C11 S2 Fe2 114.39(17) . . ?
N1 P1 Fe1 112.10(13) . . ?
N1 P1 C12 106.34(19) . . ?
N1 P1 C18 106.07(19) . . ?
C12 P1 Fe1 116.90(17) . . ?
C18 P1 Fe1 114.80(15) . . ?
C18 P1 C12 99.3(2) . . ?
N1 P2 Fe2 113.06(13) . . ?
N1 P2 C24 107.03(19) . . ?
N1 P2 C30 102.98(19) . . ?
C24 P2 Fe2 115.32(16) . . ?
C24 P2 C30 98.2(2) . . ?
C30 P2 Fe2 118.42(16) . . ?
C44 O5 H5 109.5 . . ?
P1 N1 P2 120.0(2) . . ?
C36 N1 P1 119.4(3) . . ?
C36 N1 P2 120.4(3) . . ?
C38 N2 C42 119.4(4) . . ?
C39 N2 C38 121.1(4) . . ?
C39 N2 C42 119.4(4) . . ?
O1 C5 Fe1 176.2(5) . . ?
O2 C6 Fe1 177.4(4) . . ?
O3 C7 Fe2 177.0(5) . . ?
O4 C8 Fe2 178.2(5) . . ?
S1 C9 H9A 108.5 . . ?
S1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 S1 115.0(4) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 112.9(4) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
S2 C11 H11A 108.6 . . ?
S2 C11 H11B 108.6 . . ?
C10 C11 S2 114.8(3) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 P1 121.0(4) . . ?
C17 C12 P1 120.4(4) . . ?
C17 C12 C13 118.5(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.8(5) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 P1 123.8(3) . . ?
C19 C18 C23 119.0(4) . . ?
C23 C18 P1 117.0(3) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 P2 115.4(4) . . ?
C29 C24 P2 127.0(3) . . ?
C29 C24 C25 117.5(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 121.5(4) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 P2 121.5(3) . . ?
C31 C30 C35 118.4(4) . . ?
C35 C30 P2 120.1(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
N1 C36 H36A 108.2 . . ?
N1 C36 H36B 108.2 . . ?
N1 C36 C37 116.5(4) . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
C38 C37 C36 117.0(4) . . ?
C38 C37 C41 118.2(4) . . ?
C41 C37 C36 124.8(4) . . ?
N2 C38 C37 121.5(4) . . ?
N2 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
N2 C39 H39 120.1 . . ?
N2 C39 C40 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
C37 C41 C40 119.7(5) . . ?
C37 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N2 C42 H42A 109.2 . . ?
N2 C42 H42B 109.2 . . ?
N2 C42 C43 111.9(4) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C42 113.7(4) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
O5 C44 C43 108.9(4) . . ?
O5 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
Cl5 C45 H45 108.8 . . ?
Cl6 C45 Cl5 110.2(3) . . ?
Cl6 C45 Cl7 110.7(3) . . ?
Cl6 C45 H45 108.8 . . ?
Cl7 C45 Cl5 109.7(3) . . ?
Cl7 C45 H45 108.8 . . ?
Cl8 C46 Cl9 114.0(5) . . ?
Cl8 C46 Cl10 108.3(4) . . ?
Cl8 C46 H46 106.8 . . ?
Cl9 C46 Cl10 113.6(5) . . ?
Cl9 C46 H46 106.8 . . ?
Cl10 C46 H46 106.8 . . ?
Cl11 C47 H47A 108.8 . . ?
Cl11 C47 H47B 108.8 . . ?
Cl12 C47 Cl11 113.7(4) . . ?
Cl12 C47 H47A 108.8 . . ?
Cl12 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?

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 C9 C10 2.6(4) . . . . ?
Fe1 S2 C11 C10 -9.4(4) . . . . ?
Fe1 P1 N1 P2 -8.2(3) . . . . ?
Fe1 P1 N1 C36 168.6(3) . . . . ?
Fe1 P1 C12 C13 161.5(3) . . . . ?
Fe1 P1 C12 C17 -14.8(4) . . . . ?
Fe1 P1 C18 C19 105.6(4) . . . . ?
Fe1 P1 C18 C23 -69.2(4) . . . . ?
Fe2 S1 C9 C10 -70.4(4) . . . . ?
Fe2 S2 C11 C10 64.3(4) . . . . ?
Fe2 P2 N1 P1 11.7(3) . . . . ?
Fe2 P2 N1 C36 -165.1(3) . . . . ?
Fe2 P2 C24 C25 48.3(4) . . . . ?
Fe2 P2 C24 C29 -135.2(4) . . . . ?
Fe2 P2 C30 C31 -153.0(3) . . . . ?
Fe2 P2 C30 C35 26.0(4) . . . . ?
S1 C9 C10 C11 66.8(5) . . . . ?
P1 N1 C36 C37 -90.9(4) . . . . ?
P1 C12 C13 C14 -179.0(4) . . . . ?
P1 C12 C17 C16 177.2(4) . . . . ?
P1 C18 C19 C20 -177.4(4) . . . . ?
P1 C18 C23 C22 176.3(4) . . . . ?
P2 N1 C36 C37 85.9(4) . . . . ?
P2 C24 C25 C26 177.4(4) . . . . ?
P2 C24 C29 C28 -177.1(4) . . . . ?
P2 C30 C31 C32 -178.8(3) . . . . ?
P2 C30 C35 C34 179.2(4) . . . . ?
N1 P1 C12 C13 -72.4(4) . . . . ?
N1 P1 C12 C17 111.2(4) . . . . ?
N1 P1 C18 C19 -18.7(5) . . . . ?
N1 P1 C18 C23 166.4(4) . . . . ?
N1 P2 C24 C25 175.0(3) . . . . ?
N1 P2 C24 C29 -8.5(5) . . . . ?
N1 P2 C30 C31 81.4(4) . . . . ?
N1 P2 C30 C35 -99.6(4) . . . . ?
N1 C36 C37 C38 -172.5(4) . . . . ?
N1 C36 C37 C41 6.3(6) . . . . ?
N2 C39 C40 C41 -0.7(7) . . . . ?
N2 C42 C43 C44 -76.4(5) . . . . ?
C9 C10 C11 S2 -62.8(5) . . . . ?
C12 P1 N1 P2 -137.1(2) . . . . ?
C12 P1 N1 C36 39.7(4) . . . . ?
C12 P1 C18 C19 -128.9(4) . . . . ?
C12 P1 C18 C23 56.3(4) . . . . ?
C12 C13 C14 C15 2.2(7) . . . . ?
C13 C12 C17 C16 0.8(7) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C17 -1.9(9) . . . . ?
C15 C16 C17 C12 1.4(8) . . . . ?
C17 C12 C13 C14 -2.6(7) . . . . ?
C18 P1 N1 P2 117.8(2) . . . . ?
C18 P1 N1 C36 -65.3(3) . . . . ?
C18 P1 C12 C13 37.5(4) . . . . ?
C18 P1 C12 C17 -138.9(4) . . . . ?
C18 C19 C20 C21 3.0(8) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
C19 C20 C21 C22 -1.9(8) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C21 C22 C23 C18 -0.2(8) . . . . ?
C23 C18 C19 C20 -2.6(7) . . . . ?
C24 P2 N1 P1 -116.4(3) . . . . ?
C24 P2 N1 C36 66.8(4) . . . . ?
C24 P2 C30 C31 -28.3(4) . . . . ?
C24 P2 C30 C35 150.7(4) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C24 C29 C28 -0.7(7) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C24 0.2(7) . . . . ?
C29 C24 C25 C26 0.6(7) . . . . ?
C30 P2 N1 P1 140.7(2) . . . . ?
C30 P2 N1 C36 -36.1(4) . . . . ?
C30 P2 C24 C25 -78.6(4) . . . . ?
C30 P2 C24 C29 97.9(4) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C31 C30 C35 C34 -1.8(6) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 C35 0.5(8) . . . . ?
C33 C34 C35 C30 0.5(7) . . . . ?
C35 C30 C31 C32 2.2(6) . . . . ?
C36 C37 C38 N2 178.0(4) . . . . ?
C36 C37 C41 C40 -177.3(4) . . . . ?
C38 N2 C39 C40 1.4(7) . . . . ?
C38 N2 C42 C43 91.5(5) . . . . ?
C38 C37 C41 C40 1.4(6) . . . . ?
C39 N2 C38 C37 -0.6(6) . . . . ?
C39 N2 C42 C43 -85.0(5) . . . . ?
C39 C40 C41 C37 -0.7(7) . . . . ?
C41 C37 C38 N2 -0.8(6) . . . . ?
C42 N2 C38 C37 -177.0(4) . . . . ?
C42 N2 C39 C40 177.8(4) . . . . ?
C42 C43 C44 O5 -61.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.862
