# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2383667'
loop_
_audit_author_name
_audit_author_address
'Rong Yan'
;XianJiaotongUniversity
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Fe N4 S2'
_chemical_formula_sum            'C24 H18 Fe N4 S2'
_chemical_formula_weight         482.39
_chemical_absolute_configuration ?
_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'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.582(8)
_cell_length_b                   7.927(3)
_cell_length_c                   11.326(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2117.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0546 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8913.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.524
_diffrn_reflns_theta_min         1.727
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3770
_reflns_number_total             3914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.041
_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)+(0.0271P)²+0.2745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C11(H11), C5(H5), C4(H4), C15(H15), C24(H24), C19(H19),
 C17(H17), C16(H16), C12(H12), C2(H2), C23(H23), C10(H10), C3(H3), C9(H9),
 C22(H22), C21(H21)
;
_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 0.36704(2) 0.43001(4) 0.56139(4) 0.01585(10) Uani 1 1 d . . . . .
S2 S 0.42946(3) 0.51745(9) 0.41764(6) 0.02011(15) Uani 1 1 d . . . . .
S1 S 0.32561(2) 0.69146(7) 0.56692(7) 0.02027(14) Uani 1 1 d . . . . .
N3 N 0.32205(9) 0.3436(3) 0.4344(2) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.30211(10) 0.3502(3) 0.6537(2) 0.0192(5) Uani 1 1 d . . . . .
N1 N 0.40919(9) 0.5026(3) 0.6968(2) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.41386(9) 0.2258(3) 0.5835(2) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.39711(11) 0.6582(3) 0.7541(2) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.25859(11) 0.2898(3) 0.5863(2) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.35519(11) 0.7573(3) 0.6997(2) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.44602(12) 0.3950(4) 0.7393(3) 0.0219(6) Uani 1 1 d . . . . .
H7 H 0.4679 0.4183 0.8078 0.026 Uiso 1 1 calc R U . . .
C14 C 0.41634(13) 0.4299(4) 0.1819(3) 0.0267(6) Uani 1 1 d . . . . .
H14 H 0.4515 0.4846 0.1669 0.032 Uiso 1 1 calc R U . . .
C11 C 0.45187(14) -0.0486(3) 0.5442(3) 0.0343(8) Uani 1 1 d . . . . .
H11 H 0.4514 -0.1479 0.4972 0.041 Uiso 1 1 calc R U . . .
C5 C 0.42323(13) 0.7119(4) 0.8589(3) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.4517 0.6445 0.8951 0.033 Uiso 1 1 calc R U . . .
C4 C 0.40730(14) 0.8633(4) 0.9091(3) 0.0343(7) Uani 1 1 d . . . . .
H4 H 0.4248 0.9001 0.9801 0.041 Uiso 1 1 calc R U . . .
C18 C 0.34205(12) 0.3440(3) 0.3155(2) 0.0201(6) Uani 1 1 d . . . . .
C15 C 0.38670(13) 0.3572(4) 0.0892(2) 0.0317(7) Uani 1 1 d . . . . .
H15 H 0.4018 0.3619 0.0116 0.038 Uiso 1 1 calc R U . . .
C8 C 0.45102(12) 0.2393(4) 0.6753(2) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.29291(12) 0.3671(4) 0.7701(3) 0.0250(6) Uani 1 1 d . . . . .
H24 H 0.3228 0.4081 0.8184 0.030 Uiso 1 1 calc R U . . .
C13 C 0.39502(12) 0.4238(3) 0.2975(2) 0.0198(6) Uani 1 1 d . . . . .
C19 C 0.27231(12) 0.2840(4) 0.4627(3) 0.0259(7) Uani 1 1 d . . . . .
H19 H 0.2469 0.2398 0.4055 0.031 Uiso 1 1 calc R U . . .
C17 C 0.31296(12) 0.2716(4) 0.2210(3) 0.0272(7) Uani 1 1 d . . . . .
H17 H 0.2775 0.2178 0.2343 0.033 Uiso 1 1 calc R U . . .
C16 C 0.33509(14) 0.2775(4) 0.1090(3) 0.0319(7) Uani 1 1 d . . . . .
H16 H 0.3152 0.2273 0.0452 0.038 Uiso 1 1 calc R U . . .
C12 C 0.41482(14) 0.0832(4) 0.5203(3) 0.0295(7) Uani 1 1 d . . . . .
H12 H 0.3891 0.0716 0.4563 0.035 Uiso 1 1 calc R U . . .
C2 C 0.33999(13) 0.9106(4) 0.7531(3) 0.0268(7) Uani 1 1 d . . . . .
H2 H 0.3117 0.9793 0.7178 0.032 Uiso 1 1 calc R U . . .
C23 C 0.24174(13) 0.3274(4) 0.8225(3) 0.0309(7) Uani 1 1 d . . . . .
H23 H 0.2368 0.3429 0.9051 0.037 Uiso 1 1 calc R U . . .
C10 C 0.48942(15) -0.0339(4) 0.6370(3) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.5150 -0.1229 0.6546 0.047 Uiso 1 1 calc R U . . .
C3 C 0.36572(14) 0.9626(4) 0.8563(3) 0.0349(8) Uani 1 1 d . . . . .
H3 H 0.3550 1.0667 0.8915 0.042 Uiso 1 1 calc R U . . .
C9 C 0.48941(13) 0.1120(4) 0.7044(3) 0.0334(7) Uani 1 1 d . . . . .
H9 H 0.5149 0.1250 0.7688 0.040 Uiso 1 1 calc R U . . .
C22 C 0.19790(13) 0.2652(4) 0.7547(3) 0.0323(7) Uani 1 1 d . . . . .
H22 H 0.1625 0.2374 0.7898 0.039 Uiso 1 1 calc R U . . .
C21 C 0.20635(13) 0.2440(4) 0.6348(3) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.1772 0.1990 0.5863 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S2 2.3017(10) . ?
Fe1 S1 2.2921(9) . ?
Fe1 N3 1.914(2) . ?
Fe1 N4 1.959(2) . ?
Fe1 N1 1.916(2) . ?
Fe1 N2 1.975(2) . ?
S2 C13 1.750(3) . ?
S1 C1 1.738(3) . ?
N3 C18 1.427(4) . ?
N3 C19 1.304(4) . ?
N4 C20 1.366(3) . ?
N4 C24 1.343(4) . ?
N1 C6 1.423(4) . ?
N1 C7 1.309(4) . ?
N2 C8 1.364(4) . ?
N2 C12 1.338(4) . ?
C6 C1 1.406(4) . ?
C6 C5 1.404(4) . ?
C20 C19 1.438(4) . ?
C20 C21 1.397(4) . ?
C1 C2 1.404(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.436(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C13 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C10 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(5) . ?
C18 C13 1.415(4) . ?
C18 C17 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C8 C9 1.396(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(4) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.372(4) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(5) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.383(4) . ?
C21 H21 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 S2 91.13(3) . . ?
N3 Fe1 S2 86.03(8) . . ?
N3 Fe1 S1 96.18(7) . . ?
N3 Fe1 N4 81.51(11) . . ?
N3 Fe1 N1 175.21(10) . . ?
N3 Fe1 N2 96.42(10) . . ?
N4 Fe1 S2 167.07(7) . . ?
N4 Fe1 S1 86.81(7) . . ?
N4 Fe1 N2 96.00(9) . . ?
N1 Fe1 S2 98.28(7) . . ?
N1 Fe1 S1 85.87(7) . . ?
N1 Fe1 N4 94.30(10) . . ?
N1 Fe1 N2 81.64(9) . . ?
N2 Fe1 S2 88.79(7) . . ?
N2 Fe1 S1 167.36(7) . . ?
C13 S2 Fe1 97.22(10) . . ?
C1 S1 Fe1 97.13(9) . . ?
C18 N3 Fe1 121.69(17) . . ?
C19 N3 Fe1 116.3(2) . . ?
C19 N3 C18 122.0(2) . . ?
C20 N4 Fe1 113.71(18) . . ?
C24 N4 Fe1 128.2(2) . . ?
C24 N4 C20 117.5(2) . . ?
C6 N1 Fe1 121.44(18) . . ?
C7 N1 Fe1 116.30(19) . . ?
C7 N1 C6 122.0(2) . . ?
C8 N2 Fe1 113.03(18) . . ?
C12 N2 Fe1 129.3(2) . . ?
C12 N2 C8 117.6(3) . . ?
C1 C6 N1 115.2(2) . . ?
C5 C6 N1 124.1(3) . . ?
C5 C6 C1 120.7(3) . . ?
N4 C20 C19 112.7(2) . . ?
N4 C20 C21 122.3(3) . . ?
C21 C20 C19 125.0(3) . . ?
C6 C1 S1 119.6(2) . . ?
C2 C1 S1 122.0(2) . . ?
C2 C1 C6 118.3(3) . . ?
N1 C7 H7 122.3 . . ?
N1 C7 C8 115.4(3) . . ?
C8 C7 H7 122.3 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C13 C18 N3 115.4(2) . . ?
C17 C18 N3 124.1(2) . . ?
C17 C18 C13 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
N2 C8 C7 113.6(2) . . ?
N2 C8 C9 122.7(3) . . ?
C9 C8 C7 123.7(3) . . ?
N4 C24 H24 118.6 . . ?
N4 C24 C23 122.7(3) . . ?
C23 C24 H24 118.6 . . ?
C14 C13 S2 123.0(2) . . ?
C14 C13 C18 117.8(3) . . ?
C18 C13 S2 119.2(2) . . ?
N3 C19 C20 115.5(3) . . ?
N3 C19 H19 122.3 . . ?
C20 C19 H19 122.3 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
N2 C12 C11 122.8(3) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 H9 120.9 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.9(3) . . ?
C21 C22 H22 120.6 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?

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 S2 C13 C14 -177.3(2) . . . . ?
Fe1 S2 C13 C18 5.6(2) . . . . ?
Fe1 S1 C1 C6 7.8(2) . . . . ?
Fe1 S1 C1 C2 -174.5(2) . . . . ?
Fe1 N3 C18 C13 -4.6(3) . . . . ?
Fe1 N3 C18 C17 175.1(2) . . . . ?
Fe1 N3 C19 C20 -0.8(3) . . . . ?
Fe1 N4 C20 C19 5.3(3) . . . . ?
Fe1 N4 C20 C21 -173.0(2) . . . . ?
Fe1 N4 C24 C23 170.2(2) . . . . ?
Fe1 N1 C6 C1 -4.0(3) . . . . ?
Fe1 N1 C6 C5 174.6(2) . . . . ?
Fe1 N1 C7 C8 2.2(3) . . . . ?
Fe1 N2 C8 C7 3.0(3) . . . . ?
Fe1 N2 C8 C9 -178.0(2) . . . . ?
Fe1 N2 C12 C11 177.6(2) . . . . ?
S1 C1 C2 C3 -177.6(2) . . . . ?
N3 C18 C13 S2 -1.8(3) . . . . ?
N3 C18 C13 C14 -179.1(2) . . . . ?
N3 C18 C17 C16 179.9(3) . . . . ?
N4 C20 C19 N3 -3.1(4) . . . . ?
N4 C20 C21 C22 1.9(5) . . . . ?
N4 C24 C23 C22 1.0(5) . . . . ?
N1 C6 C1 S1 -3.9(3) . . . . ?
N1 C6 C1 C2 178.3(2) . . . . ?
N1 C6 C5 C4 -178.2(3) . . . . ?
N1 C7 C8 N2 -3.4(4) . . . . ?
N1 C7 C8 C9 177.6(3) . . . . ?
N2 C8 C9 C10 -0.1(4) . . . . ?
C6 N1 C7 C8 176.4(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C20 N4 C24 C23 -0.5(4) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C7 N1 C6 C1 -177.9(2) . . . . ?
C7 N1 C6 C5 0.7(4) . . . . ?
C7 C8 C9 C10 178.8(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C11 C10 C9 C8 0.0(5) . . . . ?
C5 C6 C1 S1 177.5(2) . . . . ?
C5 C6 C1 C2 -0.3(4) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C18 N3 C19 C20 179.0(2) . . . . ?
C18 C17 C16 C15 -0.5(5) . . . . ?
C15 C14 C13 S2 -178.4(2) . . . . ?
C15 C14 C13 C18 -1.2(4) . . . . ?
C8 N2 C12 C11 -0.3(4) . . . . ?
C24 N4 C20 C19 177.4(3) . . . . ?
C24 N4 C20 C21 -1.0(4) . . . . ?
C24 C23 C22 C21 0.0(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C13 C18 C17 C16 -0.4(4) . . . . ?
C19 N3 C18 C13 175.6(3) . . . . ?
C19 N3 C18 C17 -4.7(4) . . . . ?
C19 C20 C21 C22 -176.2(3) . . . . ?
C17 C18 C13 S2 178.5(2) . . . . ?
C17 C18 C13 C14 1.2(4) . . . . ?
C12 N2 C8 C7 -178.8(2) . . . . ?
C12 N2 C8 C9 0.3(4) . . . . ?
C12 C11 C10 C9 0.0(5) . . . . ?
C23 C22 C21 C20 -1.4(5) . . . . ?
C10 C11 C12 N2 0.2(5) . . . . ?
C21 C20 C19 N3 175.2(3) . . . . ?

_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 2383668'
loop_
_audit_author_name
_audit_author_address
'Rong Yan'
;XianJiaotongUniversity
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Fe2 N8 S4, Cl O5, Cl O4, C H4 O, C O'
_chemical_formula_sum            'C50 H38 Cl2 Fe2 N8 O11 S4'
_chemical_formula_weight         1237.72
_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'
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                   9.0102(7)
_cell_length_b                   11.9133(9)
_cell_length_c                   25.039(2)
_cell_angle_alpha                84.209(3)
_cell_angle_beta                 86.646(3)
_cell_angle_gamma                85.619(3)
_cell_volume                     2662.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            111428
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9685
_reflns_number_total             10729
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+7.1033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C7(H7), C23(H23), C3(H3), C12(H12), C20(H20), C48(H48), C13(H13),
 C9(H9), C40(H40), C49(H49), C22(H22), C30(H30), C21(H21), C16(H16), C47(H47),
 C36(H36), C6(H6), C45(H45), C15(H15), C39(H39), C14(H14), C10(H10), C2(H2),
 C33(H33), C1(H1), C35(H35), C27(H27), C34(H34), C25(H25), C26(H26), C46(H46),
 C38(H38), C37(H37)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
3.c Idealised tetrahedral OH refined as rotating group:
 O49(H49A)
;
_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 0.36934(5) 0.12301(4) 0.25314(2) 0.02160(12) Uani 1 1 d . . . . .
Fe2 Fe 0.49141(5) 0.39237(4) 0.25872(2) 0.02661(13) Uani 1 1 d . . . . .
S2 S 0.59076(8) 0.19212(6) 0.27047(3) 0.02354(17) Uani 1 1 d . . . . .
S1 S 0.25699(9) 0.30334(6) 0.24162(3) 0.02504(17) Uani 1 1 d . . . . .
S3 S 0.53567(14) 0.54130(10) 0.08149(4) 0.0520(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22683(16) 0.74977(11) 0.41825(5) 0.0626(3) Uani 1 1 d . . . . .
Cl1 Cl 0.93401(15) 0.71415(12) 0.10096(5) 0.0621(3) Uani 1 1 d . . . . .
S4 S 0.53541(17) 0.45148(12) 0.43592(4) 0.0642(4) Uani 1 1 d . . . . .
N4 N 0.3359(3) 0.1004(2) 0.32984(10) 0.0241(5) Uani 1 1 d . . . . .
N3 N 0.1735(3) 0.0626(2) 0.25511(12) 0.0271(6) Uani 1 1 d . . . . .
N1 N 0.4017(3) 0.1365(2) 0.17662(11) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.4749(3) -0.0252(2) 0.24597(12) 0.0278(6) Uani 1 1 d . . . . .
N8 N 0.4389(3) 0.4157(2) 0.34468(11) 0.0313(6) Uani 1 1 d . . . . .
N6 N 0.3893(3) 0.5603(2) 0.23428(13) 0.0332(6) Uani 1 1 d . . . . .
N5 N 0.5692(3) 0.4251(2) 0.17313(12) 0.0323(6) Uani 1 1 d . . . . .
N7 N 0.6919(3) 0.4612(2) 0.28408(12) 0.0308(6) Uani 1 1 d . . . . .
C19 C 0.4468(4) 0.1196(3) 0.36544(13) 0.0262(6) Uani 1 1 d . . . . .
C24 C 0.5780(3) 0.1618(3) 0.34077(12) 0.0246(6) Uani 1 1 d . . . . .
C4 C 0.2521(4) 0.3115(3) 0.17119(13) 0.0288(7) Uani 1 1 d . . . . .
C18 C 0.2085(4) 0.0621(3) 0.34721(14) 0.0302(7) Uani 1 1 d . . . . .
H18 H 0.1804 0.0497 0.3844 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1136(4) 0.0399(3) 0.30572(14) 0.0294(7) Uani 1 1 d . . . . .
C8 C 0.5302(4) -0.0372(3) 0.19488(15) 0.0323(7) Uani 1 1 d . . . . .
C7 C 0.4846(4) 0.0551(3) 0.15661(14) 0.0347(8) Uani 1 1 d . . . . .
H7 H 0.5129 0.0566 0.1194 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6930(4) 0.1818(3) 0.37262(14) 0.0322(7) Uani 1 1 d . . . . .
H23 H 0.7828 0.2090 0.3562 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1705(4) 0.3993(3) 0.14180(15) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.1160 0.4568 0.1600 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3309(4) 0.2275(3) 0.14376(13) 0.0307(7) Uani 1 1 d . . . . .
O7 O 0.3193(5) 0.8388(3) 0.4172(2) 0.0850(13) Uani 1 1 d . . . . .
C12 C 0.5020(4) -0.1102(3) 0.28388(16) 0.0323(7) Uani 1 1 d . . . . .
H12 H 0.4615 -0.1034 0.3194 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4322(4) 0.0992(3) 0.42108(14) 0.0344(7) Uani 1 1 d . . . . .
H20 H 0.3439 0.0700 0.4377 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8119(4) 0.4874(3) 0.25308(16) 0.0369(8) Uani 1 1 d . . . . .
H48 H 0.8161 0.4719 0.2165 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4995(4) 0.5158(3) 0.14994(15) 0.0360(8) Uani 1 1 d . . . . .
C43 C 0.5514(4) 0.4506(3) 0.36749(14) 0.0359(8) Uani 1 1 d . . . . .
C44 C 0.6886(4) 0.4820(3) 0.33587(15) 0.0344(7) Uani 1 1 d . . . . .
C13 C 0.0945(4) 0.0421(3) 0.21400(16) 0.0355(8) Uani 1 1 d . . . . .
H13 H 0.1351 0.0580 0.1784 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6617(4) 0.3702(3) 0.13606(14) 0.0355(8) Uani 1 1 d . . . . .
C9 C 0.6172(4) -0.1334(3) 0.18181(18) 0.0428(9) Uani 1 1 d . . . . .
H9 H 0.6554 -0.1397 0.1460 0.051 Uiso 1 1 calc R U . . .
C40 C 0.1861(4) 0.3524(3) 0.37254(16) 0.0388(8) Uani 1 1 d . . . . .
H40 H 0.1617 0.3417 0.3371 0.047 Uiso 1 1 calc R U . . .
C41 C 0.3241(5) 0.3903(3) 0.38268(15) 0.0375(8) Uani 1 1 d . . . . .
C32 C 0.4006(4) 0.5912(3) 0.18097(16) 0.0380(8) Uani 1 1 d . . . . .
C49 C 0.5875(4) -0.2083(3) 0.27319(19) 0.0415(9) Uani 1 1 d . . . . .
H49 H 0.6050 -0.2673 0.3010 0.050 Uiso 1 1 calc R U . . .
O1 O 1.0701(6) 0.6869(4) 0.07362(19) 0.1052(17) Uani 1 1 d . . . . .
C22 C 0.6772(5) 0.1625(3) 0.42769(15) 0.0399(8) Uani 1 1 d . . . . .
H22 H 0.7558 0.1771 0.4491 0.048 Uiso 1 1 calc R U . . .
C30 C 0.7563(5) 0.2734(4) 0.14682(16) 0.0430(9) Uani 1 1 d . . . . .
H30 H 0.7613 0.2368 0.1823 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5467(5) 0.1215(3) 0.45214(15) 0.0415(9) Uani 1 1 d . . . . .
H21 H 0.5361 0.1088 0.4902 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0260(4) -0.0032(3) 0.31576(17) 0.0395(8) Uani 1 1 d . . . . .
H16 H -0.0657 -0.0178 0.3516 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6563(5) 0.4226(4) 0.08293(15) 0.0425(9) Uani 1 1 d . . . . .
C47 C 0.9310(4) 0.5362(4) 0.27197(18) 0.0434(9) Uani 1 1 d . . . . .
H47 H 1.0147 0.5544 0.2487 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3060(4) 0.6276(3) 0.26597(17) 0.0375(8) Uani 1 1 d . . . . .
H36 H 0.2983 0.6066 0.3036 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3283(5) 0.2325(4) 0.08788(15) 0.0444(9) Uani 1 1 d . . . . .
H6 H 0.3818 0.1753 0.0692 0.053 Uiso 1 1 calc R U . . .
C45 C 0.8026(4) 0.5298(3) 0.35772(17) 0.0432(9) Uani 1 1 d . . . . .
H45 H 0.7968 0.5433 0.3946 0.052 Uiso 1 1 calc R U . . .
C15 C -0.1046(4) -0.0239(3) 0.27323(19) 0.0449(9) Uani 1 1 d . . . . .
H15 H -0.1999 -0.0534 0.2791 0.054 Uiso 1 1 calc R U . . .
C39 C 0.0866(5) 0.3311(4) 0.41592(18) 0.0515(11) Uani 1 1 d . . . . .
H39 H -0.0082 0.3061 0.4100 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0443(4) -0.0015(3) 0.22133(18) 0.0424(9) Uani 1 1 d . . . . .
H14 H -0.0972 -0.0159 0.1913 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6467(4) -0.2190(3) 0.2216(2) 0.0468(10) Uani 1 1 d . . . . .
H10 H 0.7072 -0.2848 0.2138 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1692(5) 0.4026(4) 0.08681(17) 0.0469(10) Uani 1 1 d . . . . .
H2 H 0.1132 0.4623 0.0673 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3262(6) 0.6883(4) 0.1581(2) 0.0551(11) Uani 1 1 d . . . . .
H33 H 0.3342 0.7076 0.1203 0.066 Uiso 1 1 calc R U . . .
C1 C 0.2486(6) 0.3200(4) 0.05963(16) 0.0516(11) Uani 1 1 d . . . . .
H1 H 0.2482 0.3236 0.0216 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2308(5) 0.7274(3) 0.2452(2) 0.0488(10) Uani 1 1 d . . . . .
H35 H 0.1736 0.7744 0.2684 0.059 Uiso 1 1 calc R U . . .
O8 O 0.2229(6) 0.6901(4) 0.46762(18) 0.1011(15) Uani 1 1 d . . . . .
C27 C 0.7437(5) 0.3788(4) 0.04123(16) 0.0548(12) Uani 1 1 d . . . . .
H27 H 0.7393 0.4141 0.0055 0.066 Uiso 1 1 calc R U . . .
C42 C 0.3574(6) 0.4039(4) 0.43535(17) 0.0539(12) Uani 1 1 d . . . . .
C34 C 0.2405(6) 0.7567(4) 0.1907(2) 0.0578(12) Uani 1 1 d . . . . .
H34 H 0.1884 0.8237 0.1756 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8423(5) 0.2320(4) 0.10499(17) 0.0529(11) Uani 1 1 d . . . . .
H25 H 0.9077 0.1664 0.1119 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8359(5) 0.2841(4) 0.05261(18) 0.0561(11) Uani 1 1 d . . . . .
H26 H 0.8964 0.2533 0.0245 0.067 Uiso 1 1 calc R U . . .
C46 C 0.9261(5) 0.5579(4) 0.32468(19) 0.0479(10) Uani 1 1 d . . . . .
H46 H 1.0061 0.5916 0.3385 0.057 Uiso 1 1 calc R U . . .
O4 O 0.9131(6) 0.6392(5) 0.14648(19) 0.118(2) Uani 1 1 d . U . . .
O2 O 0.9434(6) 0.8248(5) 0.1184(3) 0.1156(19) Uani 1 1 d . . . . .
O3 O 0.8092(8) 0.7317(7) 0.0705(2) 0.157(3) Uani 1 1 d . . . . .
C38 C 0.1220(7) 0.3454(5) 0.4678(2) 0.0728(17) Uani 1 1 d . . . . .
H38 H 0.0505 0.3306 0.4966 0.087 Uiso 1 1 calc R U . . .
C37 C 0.2576(8) 0.3804(5) 0.4786(2) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.2823 0.3882 0.5143 0.099 Uiso 1 1 calc R U . . .
O49 O 0.6278(5) 0.7350(4) 0.4034(2) 0.0917(13) Uani 1 1 d . . . . .
H49A H 0.5374 0.7492 0.4121 0.138 Uiso 1 1 calc R U . . .
C11 C 0.7108(6) 0.8307(5) 0.4112(2) 0.0720(15) Uani 1 1 d . . . . .
H11A H 0.6687 0.8983 0.3902 0.108 Uiso 1 1 calc R U . . .
H11B H 0.8154 0.8156 0.3994 0.108 Uiso 1 1 calc R U . . .
H11C H 0.7045 0.8431 0.4494 0.108 Uiso 1 1 calc R U . . .
O5 O 0.3427(16) 0.6744(8) 0.3858(4) 0.248(6) Uani 1 1 d . . . . .
O9 O 0.0870(11) 0.8395(11) 0.4332(6) 0.257(6) Uani 1 1 d . . . . .
O6 O 0.1437(12) 0.7434(11) 0.3812(3) 0.217(5) Uani 1 1 d . . . . .
O10 O -0.0501(12) 0.9389(8) 0.5289(4) 0.190(4) Uani 1 1 d . . . . .
C50 C -0.0214(17) 0.9620(10) 0.4865(7) 0.158(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S2 2.2957(8) . ?
Fe1 S1 2.3021(9) . ?
Fe1 N4 1.921(3) . ?
Fe1 N3 1.952(3) . ?
Fe1 N1 1.914(3) . ?
Fe1 N2 1.960(3) . ?
Fe2 S2 2.4784(9) . ?
Fe2 S1 2.5118(9) . ?
Fe2 N8 2.217(3) . ?
Fe2 N6 2.182(3) . ?
Fe2 N5 2.221(3) . ?
Fe2 N7 2.192(3) . ?
S2 C24 1.760(3) . ?
S1 C4 1.759(3) . ?
S3 C31 1.726(4) . ?
S3 C28 1.715(5) . ?
Cl2 O7 1.395(4) . ?
Cl2 O8 1.362(4) . ?
Cl2 O5 1.569(9) . ?
Cl2 O9 1.640(11) . ?
Cl2 O6 1.237(7) . ?
Cl1 O1 1.401(5) . ?
Cl1 O4 1.388(4) . ?
Cl1 O2 1.440(5) . ?
Cl1 O3 1.387(6) . ?
S4 C43 1.712(4) . ?
S4 C42 1.743(5) . ?
N4 C19 1.423(4) . ?
N4 C18 1.303(4) . ?
N3 C17 1.357(4) . ?
N3 C13 1.337(5) . ?
N1 C7 1.301(4) . ?
N1 C5 1.427(4) . ?
N2 C8 1.363(4) . ?
N2 C12 1.335(4) . ?
N8 C43 1.306(5) . ?
N8 C41 1.394(5) . ?
N6 C32 1.349(5) . ?
N6 C36 1.343(5) . ?
N5 C31 1.308(5) . ?
N5 C29 1.390(5) . ?
N7 C48 1.332(5) . ?
N7 C44 1.343(5) . ?
C19 C24 1.405(4) . ?
C19 C20 1.390(5) . ?
C24 C23 1.393(4) . ?
C4 C3 1.402(5) . ?
C4 C5 1.396(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.440(5) . ?
C17 C16 1.394(5) . ?
C8 C7 1.435(5) . ?
C8 C9 1.394(5) . ?
C7 H7 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(5) . ?
C5 C6 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C49 1.390(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(5) . ?
C31 C32 1.463(6) . ?
C43 C44 1.481(5) . ?
C44 C45 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C29 C30 1.394(6) . ?
C29 C28 1.413(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(6) . ?
C40 C39 1.384(5) . ?
C41 C42 1.397(6) . ?
C32 C33 1.382(5) . ?
C49 H49 0.9500 . ?
C49 C10 1.382(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.375(6) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.366(6) . ?
C28 C27 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.368(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.378(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(7) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(7) . ?
C1 H1 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.374(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.365(7) . ?
C42 C37 1.387(6) . ?
C34 H34 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.396(6) . ?
C26 H26 0.9500 . ?
C46 H46 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.371(8) . ?
C37 H37 0.9500 . ?
O49 H49A 0.8400 . ?
O49 C11 1.446(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O10 C50 1.398(13) 2_576 ?
O10 C50 1.091(15) . ?
C50 O10 1.398(13) 2_576 ?
C50 C50 1.28(3) 2_576 ?

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
S2 Fe1 S1 91.10(3) . . ?
N4 Fe1 S2 85.90(8) . . ?
N4 Fe1 S1 97.02(8) . . ?
N4 Fe1 N3 81.84(11) . . ?
N4 Fe1 N2 95.52(11) . . ?
N3 Fe1 S2 167.70(9) . . ?
N3 Fe1 S1 89.34(8) . . ?
N3 Fe1 N2 93.08(11) . . ?
N1 Fe1 S2 95.77(8) . . ?
N1 Fe1 S1 85.75(9) . . ?
N1 Fe1 N4 176.74(11) . . ?
N1 Fe1 N3 96.52(12) . . ?
N1 Fe1 N2 81.72(12) . . ?
N2 Fe1 S2 89.14(8) . . ?
N2 Fe1 S1 167.44(9) . . ?
S2 Fe2 S1 82.25(3) . . ?
N8 Fe2 S2 97.88(8) . . ?
N8 Fe2 S1 97.43(8) . . ?
N8 Fe2 N5 161.26(11) . . ?
N6 Fe2 S2 169.25(8) . . ?
N6 Fe2 S1 90.89(8) . . ?
N6 Fe2 N8 91.19(11) . . ?
N6 Fe2 N5 76.15(12) . . ?
N6 Fe2 N7 92.58(10) . . ?
N5 Fe2 S2 96.33(8) . . ?
N5 Fe2 S1 96.55(8) . . ?
N7 Fe2 S2 95.16(8) . . ?
N7 Fe2 S1 172.85(8) . . ?
N7 Fe2 N8 76.26(11) . . ?
N7 Fe2 N5 90.35(11) . . ?
Fe1 S2 Fe2 93.84(3) . . ?
C24 S2 Fe1 97.21(11) . . ?
C24 S2 Fe2 102.28(10) . . ?
Fe1 S1 Fe2 92.80(3) . . ?
C4 S1 Fe1 96.64(12) . . ?
C4 S1 Fe2 104.91(11) . . ?
C28 S3 C31 89.82(19) . . ?
O7 Cl2 O5 94.2(6) . . ?
O7 Cl2 O9 87.5(5) . . ?
O8 Cl2 O7 110.6(3) . . ?
O8 Cl2 O5 101.7(5) . . ?
O8 Cl2 O9 94.5(5) . . ?
O5 Cl2 O9 161.9(6) . . ?
O6 Cl2 O7 121.0(6) . . ?
O6 Cl2 O8 127.2(6) . . ?
O6 Cl2 O5 85.4(7) . . ?
O6 Cl2 O9 78.3(7) . . ?
O1 Cl1 O2 106.7(3) . . ?
O4 Cl1 O1 110.7(3) . . ?
O4 Cl1 O2 107.7(4) . . ?
O3 Cl1 O1 116.8(4) . . ?
O3 Cl1 O4 112.8(4) . . ?
O3 Cl1 O2 101.2(4) . . ?
C43 S4 C42 88.98(19) . . ?
C19 N4 Fe1 121.8(2) . . ?
C18 N4 Fe1 116.1(2) . . ?
C18 N4 C19 122.1(3) . . ?
C17 N3 Fe1 113.3(2) . . ?
C13 N3 Fe1 128.6(2) . . ?
C13 N3 C17 118.0(3) . . ?
C7 N1 Fe1 116.2(2) . . ?
C7 N1 C5 122.5(3) . . ?
C5 N1 Fe1 121.2(2) . . ?
C8 N2 Fe1 112.8(2) . . ?
C12 N2 Fe1 128.9(2) . . ?
C12 N2 C8 118.3(3) . . ?
C43 N8 Fe2 112.1(2) . . ?
C43 N8 C41 110.7(3) . . ?
C41 N8 Fe2 136.7(2) . . ?
C32 N6 Fe2 114.6(2) . . ?
C36 N6 Fe2 126.3(3) . . ?
C36 N6 C32 118.7(3) . . ?
C31 N5 Fe2 111.5(3) . . ?
C31 N5 C29 110.9(3) . . ?
C29 N5 Fe2 137.3(2) . . ?
C48 N7 Fe2 126.6(2) . . ?
C48 N7 C44 117.9(3) . . ?
C44 N7 Fe2 115.5(2) . . ?
C24 C19 N4 115.5(3) . . ?
C20 C19 N4 124.5(3) . . ?
C20 C19 C24 120.1(3) . . ?
C19 C24 S2 119.2(2) . . ?
C23 C24 S2 121.5(3) . . ?
C23 C24 C19 119.3(3) . . ?
C3 C4 S1 122.0(3) . . ?
C5 C4 S1 119.0(3) . . ?
C5 C4 C3 119.0(3) . . ?
N4 C18 H18 122.6 . . ?
N4 C18 C17 114.8(3) . . ?
C17 C18 H18 122.6 . . ?
N3 C17 C18 113.9(3) . . ?
N3 C17 C16 122.2(3) . . ?
C16 C17 C18 123.9(3) . . ?
N2 C8 C7 113.6(3) . . ?
N2 C8 C9 122.0(4) . . ?
C9 C8 C7 124.3(4) . . ?
N1 C7 C8 115.1(3) . . ?
N1 C7 H7 122.5 . . ?
C8 C7 H7 122.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C5 N1 115.8(3) . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 N1 124.2(3) . . ?
N2 C12 H12 118.9 . . ?
N2 C12 C49 122.3(4) . . ?
C49 C12 H12 118.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
N7 C48 H48 118.6 . . ?
N7 C48 C47 122.8(4) . . ?
C47 C48 H48 118.6 . . ?
N5 C31 S3 115.7(3) . . ?
N5 C31 C32 121.3(3) . . ?
C32 C31 S3 123.0(3) . . ?
N8 C43 S4 116.6(3) . . ?
N8 C43 C44 121.4(3) . . ?
C44 C43 S4 121.9(3) . . ?
N7 C44 C43 114.5(3) . . ?
N7 C44 C45 122.9(4) . . ?
C45 C44 C43 122.6(3) . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
N5 C29 C30 126.6(3) . . ?
N5 C29 C28 113.9(4) . . ?
C30 C29 C28 119.5(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.7(4) . . ?
N8 C41 C40 126.3(3) . . ?
N8 C41 C42 113.9(4) . . ?
C42 C41 C40 119.8(4) . . ?
N6 C32 C31 115.0(3) . . ?
N6 C32 C33 121.9(4) . . ?
C33 C32 C31 123.1(4) . . ?
C12 C49 H49 120.4 . . ?
C10 C49 C12 119.3(4) . . ?
C10 C49 H49 120.4 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C29 C30 H30 120.8 . . ?
C25 C30 C29 118.5(4) . . ?
C25 C30 H30 120.8 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C29 C28 S3 109.8(3) . . ?
C27 C28 S3 129.3(3) . . ?
C27 C28 C29 120.9(4) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 118.9(4) . . ?
C46 C47 H47 120.6 . . ?
N6 C36 H36 119.1 . . ?
N6 C36 C35 121.8(4) . . ?
C35 C36 H36 119.1 . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.8 . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.5(4) . . ?
C46 C45 H45 120.8 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C40 C39 H39 119.3 . . ?
C40 C39 C38 121.5(5) . . ?
C38 C39 H39 119.3 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C9 C10 C49 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C49 C10 H10 120.4 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.7(4) . . ?
C1 C2 H2 119.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C6 C1 C2 119.9(4) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C36 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C34 C35 H35 120.5 . . ?
C28 C27 H27 120.7 . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 H27 120.7 . . ?
C41 C42 S4 109.8(3) . . ?
C37 C42 S4 128.2(4) . . ?
C37 C42 C41 122.0(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C30 C25 H25 119.2 . . ?
C30 C25 C26 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C42 C37 H37 121.3 . . ?
C38 C37 C42 117.4(5) . . ?
C38 C37 H37 121.3 . . ?
C11 O49 H49A 109.5 . . ?
O49 C11 H11A 109.5 . . ?
O49 C11 H11B 109.5 . . ?
O49 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C50 O10 C50 60.4(13) . 2_576 ?
O10 C50 O10 119.6(13) . 2_576 ?
O10 C50 C50 71.8(16) . 2_576 ?
C50 C50 O10 47.9(8) 2_576 2_576 ?

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 S2 C24 C19 -5.7(3) . . . . ?
Fe1 S2 C24 C23 176.2(3) . . . . ?
Fe1 S1 C4 C3 169.1(3) . . . . ?
Fe1 S1 C4 C5 -10.4(3) . . . . ?
Fe1 N4 C19 C24 3.3(4) . . . . ?
Fe1 N4 C19 C20 -176.5(3) . . . . ?
Fe1 N4 C18 C17 1.5(4) . . . . ?
Fe1 N3 C17 C18 -1.6(4) . . . . ?
Fe1 N3 C17 C16 179.6(3) . . . . ?
Fe1 N3 C13 C14 179.8(3) . . . . ?
Fe1 N1 C7 C8 4.5(4) . . . . ?
Fe1 N1 C5 C4 7.2(4) . . . . ?
Fe1 N1 C5 C6 -168.5(3) . . . . ?
Fe1 N2 C8 C7 -6.8(3) . . . . ?
Fe1 N2 C8 C9 175.8(3) . . . . ?
Fe1 N2 C12 C49 -175.7(2) . . . . ?
Fe2 S2 C24 C19 89.8(2) . . . . ?
Fe2 S2 C24 C23 -88.2(3) . . . . ?
Fe2 S1 C4 C3 -96.2(3) . . . . ?
Fe2 S1 C4 C5 84.3(3) . . . . ?
Fe2 N8 C43 S4 -170.44(18) . . . . ?
Fe2 N8 C43 C44 6.4(4) . . . . ?
Fe2 N8 C41 C40 -10.6(6) . . . . ?
Fe2 N8 C41 C42 168.3(3) . . . . ?
Fe2 N6 C32 C31 -9.6(4) . . . . ?
Fe2 N6 C32 C33 171.7(3) . . . . ?
Fe2 N6 C36 C35 -172.0(3) . . . . ?
Fe2 N5 C31 S3 -173.18(16) . . . . ?
Fe2 N5 C31 C32 8.3(4) . . . . ?
Fe2 N5 C29 C30 -9.8(6) . . . . ?
Fe2 N5 C29 C28 171.2(3) . . . . ?
Fe2 N7 C48 C47 176.5(3) . . . . ?
Fe2 N7 C44 C43 2.2(4) . . . . ?
Fe2 N7 C44 C45 -177.1(3) . . . . ?
S2 C24 C23 C22 176.9(3) . . . . ?
S1 C4 C3 C2 -179.9(3) . . . . ?
S1 C4 C5 N1 4.1(4) . . . . ?
S1 C4 C5 C6 180.0(3) . . . . ?
S3 C31 C32 N6 -177.8(2) . . . . ?
S3 C31 C32 C33 0.9(5) . . . . ?
S3 C28 C27 C26 177.8(4) . . . . ?
S4 C43 C44 N7 170.7(3) . . . . ?
S4 C43 C44 C45 -10.1(5) . . . . ?
S4 C42 C37 C38 179.0(5) . . . . ?
N4 C19 C24 S2 2.6(4) . . . . ?
N4 C19 C24 C23 -179.3(3) . . . . ?
N4 C19 C20 C21 -179.6(3) . . . . ?
N4 C18 C17 N3 0.1(4) . . . . ?
N4 C18 C17 C16 178.9(3) . . . . ?
N3 C17 C16 C15 0.5(5) . . . . ?
N3 C13 C14 C15 0.6(6) . . . . ?
N1 C5 C6 C1 175.6(4) . . . . ?
N2 C8 C7 N1 1.7(4) . . . . ?
N2 C8 C9 C10 0.6(5) . . . . ?
N2 C12 C49 C10 -0.1(5) . . . . ?
N8 C43 C44 N7 -6.0(5) . . . . ?
N8 C43 C44 C45 173.3(4) . . . . ?
N8 C41 C42 S4 1.0(5) . . . . ?
N8 C41 C42 C37 -178.7(5) . . . . ?
N6 C32 C33 C34 1.4(6) . . . . ?
N6 C36 C35 C34 0.9(6) . . . . ?
N5 C31 C32 N6 0.6(5) . . . . ?
N5 C31 C32 C33 179.3(4) . . . . ?
N5 C29 C30 C25 -178.7(4) . . . . ?
N5 C29 C28 S3 0.8(4) . . . . ?
N5 C29 C28 C27 179.3(4) . . . . ?
N7 C48 C47 C46 0.5(6) . . . . ?
N7 C44 C45 C46 0.1(6) . . . . ?
C19 N4 C18 C17 -175.8(3) . . . . ?
C19 C24 C23 C22 -1.2(5) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
C24 C23 C22 C21 0.7(6) . . . . ?
C4 C3 C2 C1 -0.3(6) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C18 N4 C19 C24 -179.6(3) . . . . ?
C18 N4 C19 C20 0.6(5) . . . . ?
C18 C17 C16 C15 -178.2(3) . . . . ?
C17 N3 C13 C14 -0.3(5) . . . . ?
C17 C16 C15 C14 -0.1(6) . . . . ?
C8 N2 C12 C49 1.8(5) . . . . ?
C8 C9 C10 C49 1.1(6) . . . . ?
C7 N1 C5 C4 -176.7(3) . . . . ?
C7 N1 C5 C6 7.7(5) . . . . ?
C7 C8 C9 C10 -176.5(3) . . . . ?
C23 C22 C21 C20 0.5(6) . . . . ?
C3 C4 C5 N1 -175.4(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C2 C1 C6 0.9(7) . . . . ?
C5 N1 C7 C8 -171.8(3) . . . . ?
C5 C4 C3 C2 -0.4(5) . . . . ?
C5 C6 C1 C2 -0.8(6) . . . . ?
C12 N2 C8 C7 175.3(3) . . . . ?
C12 N2 C8 C9 -2.0(5) . . . . ?
C12 C49 C10 C9 -1.4(5) . . . . ?
C20 C19 C24 S2 -177.6(3) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C48 N7 C44 C43 179.9(3) . . . . ?
C48 N7 C44 C45 0.6(5) . . . . ?
C48 C47 C46 C45 0.3(6) . . . . ?
C31 S3 C28 C29 0.0(3) . . . . ?
C31 S3 C28 C27 -178.3(4) . . . . ?
C31 N5 C29 C30 177.6(4) . . . . ?
C31 N5 C29 C28 -1.4(4) . . . . ?
C31 C32 C33 C34 -177.2(4) . . . . ?
C43 S4 C42 C41 0.4(3) . . . . ?
C43 S4 C42 C37 179.9(6) . . . . ?
C43 N8 C41 C40 178.9(4) . . . . ?
C43 N8 C41 C42 -2.2(5) . . . . ?
C43 C44 C45 C46 -179.1(4) . . . . ?
C44 N7 C48 C47 -0.9(5) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C13 N3 C17 C18 178.5(3) . . . . ?
C13 N3 C17 C16 -0.3(5) . . . . ?
C29 N5 C31 S3 1.4(4) . . . . ?
C29 N5 C31 C32 -177.1(3) . . . . ?
C29 C30 C25 C26 -0.5(7) . . . . ?
C29 C28 C27 C26 -0.3(7) . . . . ?
C9 C8 C7 N1 179.0(3) . . . . ?
C40 C41 C42 S4 179.9(3) . . . . ?
C40 C41 C42 C37 0.3(7) . . . . ?
C40 C39 C38 C37 -0.5(9) . . . . ?
C41 N8 C43 S4 2.6(4) . . . . ?
C41 N8 C43 C44 179.4(3) . . . . ?
C41 C40 C39 C38 -0.7(7) . . . . ?
C41 C42 C37 C38 -1.5(9) . . . . ?
C32 N6 C36 C35 0.5(5) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C30 C29 C28 S3 -178.3(3) . . . . ?
C30 C29 C28 C27 0.2(6) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C16 C15 C14 C13 -0.4(6) . . . . ?
C28 S3 C31 N5 -0.8(3) . . . . ?
C28 S3 C31 C32 177.7(3) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C28 C27 C26 C25 0.1(7) . . . . ?
C36 N6 C32 C31 177.0(3) . . . . ?
C36 N6 C32 C33 -1.7(5) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C39 C40 C41 N8 179.6(4) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C39 C38 C37 C42 1.6(10) . . . . ?
C42 S4 C43 N8 -1.7(3) . . . . ?
C42 S4 C43 C44 -178.6(3) . . . . ?
C50 O10 C50 O10 0.000(2) 2_576 . . 2_576 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.000 0.000 240.2 48.9 ?
2 -0.065 0.257 0.279 15.8 0.0 ?
3 0.065 0.743 0.721 15.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
