# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Complex1_120K
_database_code_depnum_ccdc_archive 'CCDC 2020246'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Fe N6 O6 S4'
_chemical_formula_sum            'C36 H32 Fe N6 O6 S4'
_chemical_formula_weight         828.76
_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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.6279(4)
_cell_length_b                   7.7600(2)
_cell_length_c                   26.5705(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.245(2)
_cell_angle_gamma                90
_cell_volume                     4030.07(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24749
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4920
_cell_measurement_theta_min      3.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4107
_reflns_number_total             4601
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.032
_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)+(0.0375P)²+6.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0924
_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 C(H,H,H) groups
2. Others
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C3(H3), C14(H14), C17(H17), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.18775(9) 0.8763(2) 0.30066(6) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.16168(10) 0.9537(3) 0.33096(7) 0.0340(4) Uani 1 1 d . . . . .
O3 O -0.15825(6) 0.92397(17) 0.01133(5) 0.0307(3) Uani 1 1 d . . . . .
C10 C -0.06029(8) 0.7699(2) -0.01463(6) 0.0196(3) Uani 1 1 d . . . . .
C9 C -0.09262(8) 0.8657(2) 0.01949(6) 0.0222(3) Uani 1 1 d . . . . .
C8 C -0.05018(8) 0.9048(2) 0.06436(6) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.01418(8) 0.8362(2) 0.06524(6) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.07068(9) 0.8434(2) 0.10469(6) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.18697(10) 0.7836(3) 0.13557(7) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.230057 0.744968 0.128809 0.039 Uiso 1 1 calc R U . . .
C5 C 0.13621(9) 0.7889(3) 0.09612(7) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.145742 0.756123 0.063833 0.036 Uiso 1 1 calc R U . . .
C2 C 0.11600(14) 0.8913(3) 0.19052(8) 0.0563(7) Uani 1 1 d . . . . .
H2 H 0.108812 0.930493 0.222683 0.068 Uiso 1 1 calc R U . . .
C3 C 0.06173(13) 0.8995(3) 0.15332(8) 0.0498(6) Uani 1 1 d . . . . .
H3 H 0.019591 0.942339 0.160865 0.060 Uiso 1 1 calc R U . . .
O2 O -0.07152(6) 1.00393(18) 0.10202(5) 0.0320(3) Uani 1 1 d . . . . .
C11 C -0.13451(10) 1.0931(4) 0.08708(10) 0.0502(6) Uani 1 1 d . . . . .
H11A H -0.124674 1.193535 0.067234 0.060 Uiso 1 1 calc R U . . .
H11B H -0.154480 1.132871 0.117065 0.060 Uiso 1 1 calc R U . . .
C12 C -0.18439(11) 0.9833(4) 0.05723(9) 0.0497(6) Uani 1 1 d . . . . .
H12A H -0.195447 0.884700 0.077387 0.060 Uiso 1 1 calc R U . . .
H12B H -0.226167 1.048043 0.048850 0.060 Uiso 1 1 calc R U . . .
C13 C -0.08469(8) 0.7120(2) -0.06539(6) 0.0207(3) Uani 1 1 d . . . . .
C14 C -0.04055(9) 0.6379(2) -0.09754(6) 0.0248(3) Uani 1 1 d . . . . .
H14 H 0.005571 0.624030 -0.086825 0.030 Uiso 1 1 calc R U . . .
C17 C -0.15355(9) 0.7280(2) -0.08417(7) 0.0276(4) Uani 1 1 d . . . . .
H17 H -0.185191 0.776966 -0.064420 0.033 Uiso 1 1 calc R U . . .
C18A C 0.1640(6) 0.4310(11) 0.29047(16) 0.083(4) Uani 0.611(13) 1 d . . P A 2
H18A H 0.194076 0.445994 0.320721 0.125 Uiso 0.611(13) 1 calc R U P A 2
H18B H 0.161368 0.310901 0.281831 0.125 Uiso 0.611(13) 1 calc R U P A 2
H18C H 0.119207 0.472601 0.295984 0.125 Uiso 0.611(13) 1 calc R U P A 2
N3 N -0.13128(8) 0.5998(2) -0.16324(6) 0.0307(3) Uani 1 1 d . . . . .
C15 C -0.06560(10) 0.5851(2) -0.14541(7) 0.0291(4) Uani 1 1 d . . . . .
H15 H -0.035182 0.536880 -0.166285 0.035 Uiso 1 1 calc R U . . .
C16 C -0.17371(9) 0.6702(3) -0.13237(7) 0.0325(4) Uani 1 1 d . . . . .
H16 H -0.219634 0.680709 -0.144100 0.039 Uiso 1 1 calc R U . . .
Fe1 Fe 0.250000 0.750000 0.250000 0.02926(11) Uani 1 2 d S . P A .
S2 S 0.02254(2) 0.72340(5) 0.00990(2) 0.02087(10) Uani 1 1 d . . . . .
S1 S 0.12598(4) 1.06337(9) 0.37435(2) 0.05458(18) Uani 1 1 d . . . . .
O1 O 0.18945(8) 0.52446(18) 0.25054(5) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.17803(9) 0.8305(2) 0.18301(6) 0.0349(4) Uani 1 1 d . . . . .
C18B C 0.2153(7) 0.3709(9) 0.2768(4) 0.063(4) Uani 0.389(13) 1 d . . P A 1
H18D H 0.207781 0.379409 0.311954 0.094 Uiso 0.389(13) 1 calc R U P A 1
H18E H 0.263448 0.359972 0.273618 0.094 Uiso 0.389(13) 1 calc R U P A 1
H18F H 0.191867 0.271505 0.262393 0.094 Uiso 0.389(13) 1 calc R U P A 1
H1 H 0.1742(16) 0.493(4) 0.2238(12) 0.073(10) Uiso 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
N1 C1 1.160(3) . ?
N1 Fe1 2.1370(19) . ?
C1 S1 1.641(2) . ?
O3 C9 1.3636(19) . ?
O3 C12 1.441(2) . ?
C10 C9 1.372(2) . ?
C10 C13 1.460(2) . ?
C10 S2 1.7334(16) . ?
C9 C8 1.423(2) . ?
C8 C7 1.369(2) . ?
C8 O2 1.358(2) . ?
C7 C4 1.456(2) . ?
C7 S2 1.7320(17) . ?
C4 C5 1.392(3) . ?
C4 C3 1.390(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(2) . ?
C6 N2 1.339(3) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C2 N2 1.338(3) . ?
C3 H3 0.9300 . ?
O2 C11 1.441(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.474(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.395(2) . ?
C13 C17 1.403(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(2) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A O1 1.414(5) . ?
N3 C15 1.337(2) . ?
N3 C16 1.338(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
Fe1 O1 2.1163(14) 7_565 ?
Fe1 O1 2.1163(14) . ?
Fe1 N2 2.2571(14) . ?
Fe1 N2 2.2570(14) 7_565 ?
O1 C18B 1.450(7) . ?
O1 H1 0.79(3) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Fe1 171.28(16) . . ?
N1 C1 S1 179.10(19) . . ?
C9 O3 C12 112.06(14) . . ?
C9 C10 C13 130.13(15) . . ?
C9 C10 S2 109.81(12) . . ?
C13 C10 S2 120.04(12) . . ?
O3 C9 C10 124.18(14) . . ?
O3 C9 C8 122.32(15) . . ?
C10 C9 C8 113.48(14) . . ?
C7 C8 C9 113.57(15) . . ?
O2 C8 C9 122.79(15) . . ?
O2 C8 C7 123.62(14) . . ?
C8 C7 C4 129.68(16) . . ?
C8 C7 S2 109.93(12) . . ?
C4 C7 S2 120.37(13) . . ?
C5 C4 C7 121.67(16) . . ?
C3 C4 C7 121.91(18) . . ?
C3 C4 C5 116.39(16) . . ?
C5 C6 H6 118.0 . . ?
N2 C6 H6 118.0 . . ?
N2 C6 C5 124.03(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(18) . . ?
C6 C5 H5 120.0 . . ?
C3 C2 H2 118.0 . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.1(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C8 O2 C11 112.55(14) . . ?
O2 C11 H11A 109.1 . . ?
O2 C11 H11B 109.1 . . ?
O2 C11 C12 112.4(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
O3 C12 C11 111.70(17) . . ?
O3 C12 H12A 109.3 . . ?
O3 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C10 121.52(14) . . ?
C14 C13 C17 116.78(15) . . ?
C17 C13 C10 121.70(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.78(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C17 H17 120.4 . . ?
C16 C17 C13 119.11(17) . . ?
C16 C17 H17 120.4 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O1 C18A H18A 109.5 . . ?
O1 C18A H18B 109.5 . . ?
O1 C18A H18C 109.5 . . ?
C15 N3 C16 116.87(15) . . ?
C14 C15 H15 118.3 . . ?
N3 C15 C14 123.42(18) . . ?
N3 C15 H15 118.3 . . ?
C17 C16 H16 118.0 . . ?
N3 C16 C17 124.04(17) . . ?
N3 C16 H16 118.0 . . ?
N1 Fe1 N1 180.00(10) 7_565 . ?
N1 Fe1 N2 90.97(6) 7_565 7_565 ?
N1 Fe1 N2 89.03(6) . 7_565 ?
N1 Fe1 N2 90.97(6) . . ?
N1 Fe1 N2 89.03(6) 7_565 . ?
O1 Fe1 N1 88.77(7) . 7_565 ?
O1 Fe1 N1 88.77(7) 7_565 . ?
O1 Fe1 N1 91.23(7) . . ?
O1 Fe1 N1 91.23(7) 7_565 7_565 ?
O1 Fe1 O1 180.0 7_565 . ?
O1 Fe1 N2 85.58(6) . . ?
O1 Fe1 N2 94.42(6) . 7_565 ?
O1 Fe1 N2 94.41(6) 7_565 . ?
O1 Fe1 N2 85.59(6) 7_565 7_565 ?
N2 Fe1 N2 180.0 7_565 . ?
C7 S2 C10 93.19(8) . . ?
C18A O1 Fe1 131.8(2) . . ?
C18A O1 H1 113(2) . . ?
Fe1 O1 H1 115(2) . . ?
C18B O1 Fe1 120.7(4) . . ?
C18B O1 H1 106(2) . . ?
C6 N2 Fe1 122.72(14) . . ?
C2 N2 C6 115.83(16) . . ?
C2 N2 Fe1 119.52(14) . . ?
O1 C18B H18D 109.5 . . ?
O1 C18B H18E 109.5 . . ?
O1 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C9 C8 C7 -179.33(15) . . . . ?
O3 C9 C8 O2 -0.6(3) . . . . ?
C10 C9 C8 C7 -1.3(2) . . . . ?
C10 C9 C8 O2 177.39(15) . . . . ?
C10 C13 C14 C15 -179.83(15) . . . . ?
C10 C13 C17 C16 -179.65(16) . . . . ?
C9 O3 C12 C11 45.4(3) . . . . ?
C9 C10 C13 C14 169.87(17) . . . . ?
C9 C10 C13 C17 -10.2(3) . . . . ?
C9 C10 S2 C7 -1.16(13) . . . . ?
C9 C8 C7 C4 -177.95(16) . . . . ?
C9 C8 C7 S2 0.38(18) . . . . ?
C9 C8 O2 C11 -12.5(2) . . . . ?
C8 C7 C4 C5 -169.88(17) . . . . ?
C8 C7 C4 C3 12.3(3) . . . . ?
C8 C7 S2 C10 0.44(13) . . . . ?
C8 O2 C11 C12 41.9(3) . . . . ?
C7 C8 O2 C11 166.07(18) . . . . ?
C7 C4 C5 C6 -174.34(16) . . . . ?
C7 C4 C3 C2 175.0(2) . . . . ?
C4 C7 S2 C10 178.95(14) . . . . ?
C5 C4 C3 C2 -2.9(3) . . . . ?
C5 C6 N2 C2 -2.5(3) . . . . ?
C5 C6 N2 Fe1 161.63(15) . . . . ?
C3 C4 C5 C6 3.6(3) . . . . ?
C3 C2 N2 C6 3.2(4) . . . . ?
C3 C2 N2 Fe1 -161.4(2) . . . . ?
O2 C8 C7 C4 3.4(3) . . . . ?
O2 C8 C7 S2 -178.30(13) . . . . ?
O2 C11 C12 O3 -60.4(3) . . . . ?
C12 O3 C9 C10 165.77(18) . . . . ?
C12 O3 C9 C8 -16.4(2) . . . . ?
C13 C10 C9 O3 1.5(3) . . . . ?
C13 C10 C9 C8 -176.47(16) . . . . ?
C13 C10 S2 C7 177.12(13) . . . . ?
C13 C14 C15 N3 -0.5(3) . . . . ?
C13 C17 C16 N3 -0.6(3) . . . . ?
C14 C13 C17 C16 0.3(2) . . . . ?
C17 C13 C14 C15 0.2(2) . . . . ?
C15 N3 C16 C17 0.4(3) . . . . ?
C16 N3 C15 C14 0.2(3) . . . . ?
S2 C10 C9 O3 179.56(13) . . . . ?
S2 C10 C9 C8 1.58(18) . . . . ?
S2 C10 C13 C14 -8.0(2) . . . . ?
S2 C10 C13 C17 171.91(13) . . . . ?
S2 C7 C4 C5 11.9(2) . . . . ?
S2 C7 C4 C3 -165.89(17) . . . . ?
N2 C6 C5 C4 -0.9(3) . . . . ?
N2 C2 C3 C4 -0.5(4) . . . . ?

_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 0.000 -0.720 0.250 88.4 13.3 '2 H2O'
2 0.000 -0.579 0.750 88.4 13.3 '2 H2O'
3 0.250 -0.042 0.500 69.9 17.9 '2 H2O'
4 0.250 0.542 1.000 69.9 17.9 '2 H2O'
5 0.500 -0.510 0.750 88.4 13.3 '2 H2O'
6 0.500 -0.948 0.250 88.4 13.3 '2 H2O'
7 0.750 0.042 0.500 69.9 17.9 '2 H2O'
8 0.750 0.458 1.000 69.9 17.9 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_complex3_90K
_database_code_depnum_ccdc_archive 'CCDC 2020248'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Fe N6 O4 S4'
_chemical_formula_sum            'C42 H24 Fe N6 O4 S4'
_chemical_formula_weight         860.76
_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'
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           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   13.5275(6)
_cell_length_b                   28.0006(13)
_cell_length_c                   27.7775(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10521.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4898
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.3850
_cell_measurement_theta_min      1.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.466
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3718
_reflns_number_total             6039
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      0.983
_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)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1534
_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:
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C21(H21), C19(H19), C6(H6), C3(H3), C2(H2), C5(H5)
;
_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
C20 C -0.0004(2) 0.01423(11) 0.34340(11) 0.0262(7) Uani 1 1 d . . . . .
H20 H 0.037356 0.039979 0.353852 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1100(2) 0.43836(10) 0.68654(12) 0.0269(7) Uani 1 1 d . . . . .
H18 H -0.147413 0.412778 0.697682 0.032 Uiso 1 1 calc R U . . .
C21 C -0.0923(2) -0.02313(10) 0.28395(11) 0.0230(7) Uani 1 1 d . . . . .
H21 H -0.119665 -0.023079 0.253232 0.028 Uiso 1 1 calc R U . . .
C19 C -0.0170(2) 0.47716(11) 0.62503(12) 0.0296(7) Uani 1 1 d . . . . .
H19 H 0.008194 0.478493 0.593921 0.035 Uiso 1 1 calc R U . . .
Fe1 Fe 0.000000 0.06576(2) 0.250000 0.01869(16) Uani 1 2 d S T P . .
S2 S -0.09780(6) 0.31900(3) 0.49586(3) 0.0268(2) Uani 1 1 d . . . . .
S1 S 0.31496(8) 0.08394(5) 0.32060(5) 0.0746(5) Uani 1 1 d . . . . .
N2 N -0.03853(17) 0.11516(8) 0.29826(9) 0.0195(5) Uani 1 1 d . . . . .
N3 N -0.03630(18) 0.01505(8) 0.29788(9) 0.0221(5) Uani 1 1 d . . . . .
O11 O -0.15463(16) 0.19281(7) 0.54677(8) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.13443(18) 0.06705(8) 0.27525(9) 0.0216(5) Uani 1 1 d . . . . .
O12 O -0.14194(17) 0.26409(8) 0.62286(8) 0.0358(6) Uani 1 1 d . . . . .
C6 C 0.0211(2) 0.15143(10) 0.31043(11) 0.0245(7) Uani 1 1 d . . . . .
H6 H 0.079180 0.155695 0.293022 0.029 Uiso 1 1 calc R U . . .
C8 C -0.1165(2) 0.23229(10) 0.44931(12) 0.0230(7) Uani 1 1 d . . . . .
C17 C -0.0717(2) 0.43768(10) 0.63982(12) 0.0259(7) Uani 1 1 d . . . . .
C3 C -0.1504(2) 0.14100(10) 0.36008(11) 0.0254(7) Uani 1 1 d . . . . .
H3 H -0.210248 0.136582 0.375922 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1100(2) 0.31936(11) 0.55790(12) 0.0275(7) Uani 1 1 d . . . . .
C16 C -0.0854(2) 0.39704(12) 0.60949(12) 0.0299(8) Uani 1 1 d . . . . .
C9 C -0.1210(2) 0.25843(10) 0.49319(12) 0.0234(7) Uani 1 1 d . . . . .
C7 C -0.1079(2) 0.20838(10) 0.41398(12) 0.0253(7) Uani 1 1 d . . . . .
C4 C -0.0869(2) 0.17813(10) 0.37383(11) 0.0246(7) Uani 1 1 d . . . . .
C15 C -0.0961(2) 0.36191(12) 0.58549(12) 0.0300(7) Uani 1 1 d . . . . .
C2 C -0.1237(2) 0.11128(10) 0.32321(11) 0.0244(7) Uani 1 1 d . . . . .
H2 H -0.166972 0.086867 0.314811 0.029 Uiso 1 1 calc R U . . .
C10 C -0.1360(2) 0.24020(11) 0.53844(12) 0.0248(7) Uani 1 1 d . . . . .
C11 C -0.1295(2) 0.27434(11) 0.57528(12) 0.0274(7) Uani 1 1 d . . . . .
C1 C 0.2094(2) 0.07330(11) 0.29392(12) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.0006(2) 0.18303(10) 0.34780(12) 0.0249(7) Uani 1 1 d . . . . .
H5 H 0.044930 0.207268 0.355346 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1857(3) 0.18476(13) 0.59562(14) 0.0461(10) Uani 1 1 d . . . . .
H13A H -0.176435 0.151263 0.603297 0.055 Uiso 1 1 calc R U . . .
H13B H -0.255768 0.191663 0.598103 0.055 Uiso 1 1 calc R U . . .
C14 C -0.1325(3) 0.21363(14) 0.63125(15) 0.0526(11) Uani 1 1 d . . . . .
H14A H -0.157761 0.206262 0.663087 0.063 Uiso 1 1 calc R U . . .
H14B H -0.063076 0.205057 0.630586 0.063 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
C20 H20 0.9300 . ?
C20 C19 1.378(4) 14_546 ?
C20 N3 1.355(4) . ?
C18 H18 0.9300 . ?
C18 C21 1.375(4) 14_556 ?
C18 C17 1.397(4) . ?
C21 H21 0.9300 . ?
C21 N3 1.366(3) . ?
C19 H19 0.9300 . ?
C19 C17 1.392(4) . ?
Fe1 N2 1.996(2) . ?
Fe1 N2 1.996(2) 3 ?
Fe1 N3 2.007(2) . ?
Fe1 N3 2.007(2) 3 ?
Fe1 N1 1.949(2) . ?
Fe1 N1 1.949(2) 3 ?
S2 C12 1.732(3) . ?
S2 C9 1.726(3) . ?
S1 C1 1.636(3) . ?
N2 C6 1.340(3) . ?
N2 C2 1.348(4) . ?
O11 C10 1.370(4) . ?
O11 C13 1.438(4) . ?
N1 C1 1.153(4) . ?
O12 C11 1.363(4) . ?
O12 C14 1.438(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(4) . ?
C8 C9 1.423(4) . ?
C8 C7 1.194(4) . ?
C17 C16 1.428(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(4) . ?
C3 C2 1.368(4) . ?
C12 C15 1.429(4) . ?
C12 C11 1.375(4) . ?
C16 C15 1.197(4) . ?
C9 C10 1.372(4) . ?
C7 C4 1.429(4) . ?
C4 C5 1.393(4) . ?
C2 H2 0.9300 . ?
C10 C11 1.403(4) . ?
C5 H5 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.466(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 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
C19 C20 H20 118.4 14_546 . ?
N3 C20 H20 118.4 . . ?
N3 C20 C19 123.3(3) . 14_546 ?
C21 C18 H18 120.0 14_556 . ?
C21 C18 C17 120.0(3) 14_556 . ?
C17 C18 H18 120.0 . . ?
C18 C21 H21 118.6 14_546 . ?
N3 C21 C18 122.8(3) . 14_546 ?
N3 C21 H21 118.6 . . ?
C20 C19 H19 120.1 14_556 . ?
C20 C19 C17 119.8(3) 14_556 . ?
C17 C19 H19 120.1 . . ?
N2 Fe1 N2 92.24(14) 3 . ?
N2 Fe1 N3 178.64(10) . 3 ?
N2 Fe1 N3 88.93(10) . . ?
N2 Fe1 N3 178.64(10) 3 . ?
N2 Fe1 N3 88.93(10) 3 3 ?
N3 Fe1 N3 89.91(14) 3 . ?
N1 Fe1 N2 89.38(10) 3 3 ?
N1 Fe1 N2 89.38(10) . . ?
N1 Fe1 N2 89.16(10) 3 . ?
N1 Fe1 N2 89.15(10) . 3 ?
N1 Fe1 N3 90.16(10) 3 3 ?
N1 Fe1 N3 91.33(10) . 3 ?
N1 Fe1 N3 90.17(10) . . ?
N1 Fe1 N3 91.33(10) 3 . ?
N1 Fe1 N1 177.88(14) . 3 ?
C9 S2 C12 91.77(15) . . ?
C6 N2 Fe1 122.5(2) . . ?
C6 N2 C2 116.5(3) . . ?
C2 N2 Fe1 120.83(19) . . ?
C20 N3 C21 116.7(3) . . ?
C20 N3 Fe1 122.9(2) . . ?
C21 N3 Fe1 120.1(2) . . ?
C10 O11 C13 111.4(3) . . ?
C1 N1 Fe1 170.3(2) . . ?
C11 O12 C14 110.7(3) . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C5 123.3(3) . . ?
C5 C6 H6 118.3 . . ?
C7 C8 C9 175.4(3) . . ?
C18 C17 C16 120.7(3) . . ?
C19 C17 C18 117.4(3) . . ?
C19 C17 C16 121.8(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C15 C12 S2 121.7(2) . . ?
C11 C12 S2 111.2(2) . . ?
C11 C12 C15 127.0(3) . . ?
C15 C16 C17 177.6(4) . . ?
C8 C9 S2 122.3(2) . . ?
C10 C9 S2 110.7(2) . . ?
C10 C9 C8 126.8(3) . . ?
C8 C7 C4 173.5(3) . . ?
C3 C4 C7 122.1(3) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C7 121.0(3) . . ?
C16 C15 C12 178.5(4) . . ?
N2 C2 C3 124.1(3) . . ?
N2 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
O11 C10 C9 122.8(3) . . ?
O11 C10 C11 123.2(3) . . ?
C9 C10 C11 113.9(3) . . ?
O12 C11 C12 123.8(3) . . ?
O12 C11 C10 123.8(3) . . ?
C12 C11 C10 112.4(3) . . ?
N1 C1 S1 178.2(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O11 C13 H13A 108.7 . . ?
O11 C13 H13B 108.7 . . ?
O11 C13 C14 114.0(3) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
O12 C14 C13 112.9(3) . . ?
O12 C14 H14A 109.0 . . ?
O12 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?

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
C20 C19 C17 C18 1.7(5) 14_556 . . . ?
C20 C19 C17 C16 -175.8(3) 14_556 . . . ?
C18 C21 N3 C20 -2.0(4) 14_546 . . . ?
C18 C21 N3 Fe1 172.3(2) 14_546 . . . ?
C21 C18 C17 C19 -0.5(5) 14_556 . . . ?
C21 C18 C17 C16 177.0(3) 14_556 . . . ?
C19 C20 N3 C21 0.7(4) 14_546 . . . ?
C19 C20 N3 Fe1 -173.4(2) 14_546 . . . ?
Fe1 N2 C6 C5 -172.4(2) . . . . ?
Fe1 N2 C2 C3 173.3(2) . . . . ?
S2 C12 C11 O12 179.5(2) . . . . ?
S2 C12 C11 C10 -0.9(3) . . . . ?
S2 C9 C10 O11 -179.1(2) . . . . ?
S2 C9 C10 C11 0.3(3) . . . . ?
N2 C6 C5 C4 -1.4(5) . . . . ?
O11 C10 C11 O12 -0.6(5) . . . . ?
O11 C10 C11 C12 179.8(3) . . . . ?
O11 C13 C14 O12 58.5(5) . . . . ?
C6 N2 C2 C3 -1.6(4) . . . . ?
C8 C9 C10 O11 -3.8(5) . . . . ?
C8 C9 C10 C11 175.6(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C12 S2 C9 C8 -176.2(3) . . . . ?
C12 S2 C9 C10 -0.7(2) . . . . ?
C9 S2 C12 C15 178.2(3) . . . . ?
C9 S2 C12 C11 0.9(2) . . . . ?
C9 C10 C11 O12 180.0(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C7 C4 C5 C6 176.7(3) . . . . ?
C4 C3 C2 N2 -0.2(5) . . . . ?
C15 C12 C11 O12 2.4(5) . . . . ?
C15 C12 C11 C10 -178.1(3) . . . . ?
C2 N2 C6 C5 2.4(4) . . . . ?
C2 C3 C4 C7 -176.0(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C10 O11 C13 C14 -39.2(4) . . . . ?
C11 O12 C14 C13 -44.4(4) . . . . ?
C13 O11 C10 C9 -169.1(3) . . . . ?
C13 O11 C10 C11 11.5(4) . . . . ?
C14 O12 C11 C12 -163.2(3) . . . . ?
C14 O12 C11 C10 17.3(4) . . . . ?

_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 -0.217 0.000 0.000 649.3 103.9 '2 CH3OH;0.5H2O'
2 -0.194 0.000 0.500 649.3 103.9 '2 CH3OH;0.5H2O'
3 0.051 0.250 0.750 345.6 96.9 '2 CH3OH;0.5H2O'
4 -0.462 0.250 0.250 345.6 96.3 '2 CH3OH;0.5H2O'
5 -0.397 0.500 0.000 649.3 103.9 '2 CH3OH;0.5H2O'
6 -0.408 0.500 0.500 649.3 103.9 '2 CH3OH;0.5H2O'
7 -0.363 0.750 0.250 345.6 96.3 '2 CH3OH;0.5H2O'
8 -0.098 0.750 0.750 345.6 96.9 '2 CH3OH;0.5H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_complex2_120K
_database_code_depnum_ccdc_archive 'CCDC 2042421'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Fe N6 O6 S2 Se2'
_chemical_formula_sum            'C36 H32 Fe N6 O6 S2 Se2'
_chemical_formula_weight         922.56
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.7511(6)
_cell_length_b                   7.8183(2)
_cell_length_c                   26.7494(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.254(2)
_cell_angle_gamma                90
_cell_volume                     4106.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8734
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3887
_reflns_number_total             4700
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.050
_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)+(0.0392P)²+8.7521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0968
_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 C(H,H,H) groups
2. Others
 Sof(C18B)=1-FVAR(1)
 Sof(C18A)=FVAR(1)
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C16(H16), C5(H5), C15(H15), C14(H14), C3(H3), C2(H2)
3.c Idealised Me refined as rotating group:
 C18B(H18A,H18B,H18C), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_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
C12 C -0.13352(16) -0.0948(5) 0.08727(13) 0.0493(9) Uani 1 1 d . . . . .
H12A H -0.153073 -0.126388 0.117697 0.059 Uiso 1 1 calc R U . . .
H12B H -0.124780 -0.199688 0.069692 0.059 Uiso 1 1 calc R U . . .
C18B C 0.1648(10) 0.5674(17) 0.2888(3) 0.057(4) Uani 0.57(4) 1 d . . P A 2
H18A H 0.120121 0.524404 0.292727 0.085 Uiso 0.5 1 calc R U P A 2
H18B H 0.161853 0.686818 0.280495 0.085 Uiso 0.5 1 calc R U P A 2
H18C H 0.193856 0.552252 0.319620 0.085 Uiso 0.5 1 calc R U P A 2
Fe1 Fe 0.250000 0.250000 0.250000 0.02378(13) Uani 1 2 d S . P A .
Se1 Se 0.11883(2) -0.07141(4) 0.37362(2) 0.04525(12) Uani 1 1 d . . . . .
S1 S 0.01904(3) 0.27559(7) 0.01050(2) 0.01895(13) Uani 1 1 d . . . . .
O3 O -0.15903(9) 0.0661(2) 0.01094(7) 0.0263(4) Uani 1 1 d . . . . .
O2 O -0.07035(9) -0.0119(2) 0.10118(6) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.15981(14) 0.0506(3) 0.32882(10) 0.0266(6) Uani 1 1 d . . . . .
O1 O 0.19245(11) 0.4753(3) 0.24898(7) 0.0332(5) Uani 1 1 d . . . . .
C8 C -0.05045(12) 0.0888(3) 0.06409(9) 0.0187(5) Uani 1 1 d . . . . .
N3 N -0.13809(12) 0.3947(3) -0.16176(8) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.18716(12) 0.1291(3) 0.30032(8) 0.0311(5) Uani 1 1 d . . . . .
C10 C -0.06349(12) 0.2252(3) -0.01417(8) 0.0180(5) Uani 1 1 d . . . . .
C7 C 0.01292(12) 0.1608(3) 0.06525(8) 0.0192(5) Uani 1 1 d . . . . .
C9 C -0.09399(12) 0.1267(3) 0.01937(9) 0.0192(5) Uani 1 1 d . . . . .
C6 C 0.18568(13) 0.2185(3) 0.13565(9) 0.0263(5) Uani 1 1 d . . . . .
H6 H 0.228114 0.258951 0.129113 0.032 Uiso 1 1 calc R U . . .
C13 C -0.08917(12) 0.2829(3) -0.06471(9) 0.0197(5) Uani 1 1 d . . . . .
C17 C -0.04651(13) 0.3575(3) -0.09642(9) 0.0237(5) Uani 1 1 d . . . . .
H17 H -0.000468 0.371620 -0.085676 0.028 Uiso 1 1 calc R U . . .
N2 N 0.17811(12) 0.1697(3) 0.18276(8) 0.0298(5) Uani 1 1 d . . . . .
C16 C -0.07243(14) 0.4109(3) -0.14408(10) 0.0282(6) Uani 1 1 d . . . . .
H16 H -0.042834 0.460188 -0.164697 0.034 Uiso 1 1 calc R U . . .
C5 C 0.13461(13) 0.2126(3) 0.09634(9) 0.0252(5) Uani 1 1 d . . . . .
H5 H 0.143281 0.247082 0.064377 0.030 Uiso 1 1 calc R U . . .
C4 C 0.06995(13) 0.1552(3) 0.10440(9) 0.0214(5) Uani 1 1 d . . . . .
C15 C -0.17924(14) 0.3243(3) -0.13109(10) 0.0294(6) Uani 1 1 d . . . . .
H15 H -0.225169 0.313546 -0.142686 0.035 Uiso 1 1 calc R U . . .
C14 C -0.15783(13) 0.2667(3) -0.08334(9) 0.0248(5) Uani 1 1 d . . . . .
H14 H -0.188683 0.217599 -0.063682 0.030 Uiso 1 1 calc R U . . .
C11 C -0.18285(16) 0.0029(6) 0.05618(13) 0.0559(10) Uani 1 1 d . . . . .
H11A H -0.196863 0.099206 0.075474 0.067 Uiso 1 1 calc R U . . .
H11B H -0.222672 -0.067860 0.047261 0.067 Uiso 1 1 calc R U . . .
C3 C 0.06255(18) 0.0968(4) 0.15259(11) 0.0477(9) Uani 1 1 d . . . . .
H3 H 0.021129 0.052451 0.160051 0.057 Uiso 1 1 calc R U . . .
C2 C 0.11756(18) 0.1055(5) 0.18943(12) 0.0529(10) Uani 1 1 d . . . . .
H2 H 0.111577 0.063154 0.221138 0.064 Uiso 1 1 calc R U . . .
H1 H 0.176(2) 0.508(5) 0.2208(15) 0.063(12) Uiso 1 1 d . . . . .
C18A C 0.208(2) 0.610(2) 0.2797(9) 0.089(13) Uani 0.43(4) 1 d . . P A 1
H18D H 0.191717 0.713102 0.263063 0.133 Uiso 0.5 1 calc R U P A 1
H18E H 0.256266 0.616140 0.287923 0.133 Uiso 0.5 1 calc R U P A 1
H18F H 0.186339 0.595527 0.309940 0.133 Uiso 0.5 1 calc R U P A 1


_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
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 O2 1.419(3) . ?
C12 C11 1.431(4) . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C18B O1 1.442(8) . ?
Fe1 O1 2.095(2) 7 ?
Fe1 O1 2.095(2) . ?
Fe1 N1 2.147(2) . ?
Fe1 N1 2.147(2) 7 ?
Fe1 N2 2.256(2) . ?
Fe1 N2 2.256(2) 7 ?
Se1 C1 1.792(3) . ?
S1 C10 1.736(2) . ?
S1 C7 1.733(2) . ?
O3 C9 1.365(3) . ?
O3 C11 1.433(4) . ?
O2 C8 1.358(3) . ?
C1 N1 1.157(4) . ?
O1 H1 0.83(4) . ?
O1 C18A 1.348(12) . ?
C8 C7 1.370(3) . ?
C8 C9 1.426(3) . ?
N3 C16 1.337(4) . ?
N3 C15 1.335(4) . ?
C10 C9 1.371(3) . ?
C10 C13 1.462(3) . ?
C7 C4 1.453(3) . ?
C6 H6 0.9300 . ?
C6 N2 1.341(3) . ?
C6 C5 1.376(3) . ?
C13 C17 1.387(4) . ?
C13 C14 1.399(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(3) . ?
N2 C2 1.327(4) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.393(4) . ?
C4 C3 1.390(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.387(4) . ?
C2 H2 0.9300 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H12A C12 H12B 107.4 . . ?
O2 C12 H12A 108.4 . . ?
O2 C12 H12B 108.4 . . ?
O2 C12 C11 115.6(3) . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
O1 C18B H18A 109.5 . . ?
O1 C18B H18B 109.5 . . ?
O1 C18B H18C 109.5 . . ?
O1 Fe1 O1 180.0 7 . ?
O1 Fe1 N1 91.62(9) . . ?
O1 Fe1 N1 88.38(9) . 7 ?
O1 Fe1 N1 88.37(9) 7 . ?
O1 Fe1 N1 91.62(9) 7 7 ?
O1 Fe1 N2 85.99(8) 7 7 ?
O1 Fe1 N2 94.01(8) 7 . ?
O1 Fe1 N2 94.01(8) . 7 ?
O1 Fe1 N2 85.99(8) . . ?
N1 Fe1 N1 180.0 . 7 ?
N1 Fe1 N2 88.81(8) 7 . ?
N1 Fe1 N2 91.18(8) 7 7 ?
N1 Fe1 N2 88.82(8) . 7 ?
N1 Fe1 N2 91.19(8) . . ?
N2 Fe1 N2 180.0 7 . ?
C7 S1 C10 93.14(11) . . ?
C9 O3 C11 111.7(2) . . ?
C8 O2 C12 112.93(19) . . ?
N1 C1 Se1 179.0(3) . . ?
C18B O1 Fe1 131.2(4) . . ?
C18B O1 H1 112(3) . . ?
Fe1 O1 H1 115(3) . . ?
C18A O1 Fe1 124.2(9) . . ?
C18A O1 H1 111(3) . . ?
O2 C8 C7 124.0(2) . . ?
O2 C8 C9 122.5(2) . . ?
C7 C8 C9 113.6(2) . . ?
C15 N3 C16 117.0(2) . . ?
C1 N1 Fe1 171.7(2) . . ?
C9 C10 S1 109.88(17) . . ?
C9 C10 C13 130.2(2) . . ?
C13 C10 S1 119.89(18) . . ?
C8 C7 S1 109.97(17) . . ?
C8 C7 C4 129.7(2) . . ?
C4 C7 S1 120.34(18) . . ?
O3 C9 C8 122.5(2) . . ?
O3 C9 C10 124.0(2) . . ?
C10 C9 C8 113.4(2) . . ?
N2 C6 H6 117.9 . . ?
N2 C6 C5 124.1(3) . . ?
C5 C6 H6 117.9 . . ?
C17 C13 C10 121.5(2) . . ?
C17 C13 C14 116.8(2) . . ?
C14 C13 C10 121.8(2) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C6 N2 Fe1 123.04(18) . . ?
C2 N2 Fe1 119.77(19) . . ?
C2 N2 C6 115.4(2) . . ?
N3 C16 C17 123.0(3) . . ?
N3 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C7 122.0(2) . . ?
C3 C4 C7 121.8(2) . . ?
C3 C4 C5 116.1(2) . . ?
N3 C15 H15 118.0 . . ?
N3 C15 C14 124.0(2) . . ?
C14 C15 H15 118.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C12 C11 O3 114.2(3) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
O3 C11 H11A 108.7 . . ?
O3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
N2 C2 C3 124.8(3) . . ?
N2 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
O1 C18A H18D 109.5 . . ?
O1 C18A H18E 109.5 . . ?
O1 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 O2 C8 C7 -169.5(3) . . . . ?
C12 O2 C8 C9 9.2(3) . . . . ?
Fe1 N2 C2 C3 160.8(3) . . . . ?
S1 C10 C9 O3 -179.92(19) . . . . ?
S1 C10 C9 C8 -1.4(3) . . . . ?
S1 C10 C13 C17 8.8(3) . . . . ?
S1 C10 C13 C14 -170.73(19) . . . . ?
S1 C7 C4 C5 -12.0(3) . . . . ?
S1 C7 C4 C3 165.9(2) . . . . ?
O2 C12 C11 O3 54.9(5) . . . . ?
O2 C8 C7 S1 178.52(18) . . . . ?
O2 C8 C7 C4 -2.9(4) . . . . ?
O2 C8 C9 O3 0.8(4) . . . . ?
O2 C8 C9 C10 -177.7(2) . . . . ?
C8 C7 C4 C5 169.5(2) . . . . ?
C8 C7 C4 C3 -12.5(4) . . . . ?
N3 C15 C14 C13 0.7(4) . . . . ?
C10 S1 C7 C8 -0.44(19) . . . . ?
C10 S1 C7 C4 -179.2(2) . . . . ?
C10 C13 C17 C16 -179.9(2) . . . . ?
C10 C13 C14 C15 179.6(2) . . . . ?
C7 S1 C10 C9 1.07(19) . . . . ?
C7 S1 C10 C13 -176.90(19) . . . . ?
C7 C8 C9 O3 179.7(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C4 C3 C2 -175.5(3) . . . . ?
C9 O3 C11 C12 -41.9(4) . . . . ?
C9 C8 C7 S1 -0.3(3) . . . . ?
C9 C8 C7 C4 178.3(2) . . . . ?
C9 C10 C13 C17 -168.7(2) . . . . ?
C9 C10 C13 C14 11.8(4) . . . . ?
C6 N2 C2 C3 -4.3(5) . . . . ?
C6 C5 C4 C7 174.4(2) . . . . ?
C6 C5 C4 C3 -3.6(4) . . . . ?
C13 C10 C9 O3 -2.2(4) . . . . ?
C13 C10 C9 C8 176.3(2) . . . . ?
C13 C17 C16 N3 0.2(4) . . . . ?
C17 C13 C14 C15 0.0(4) . . . . ?
N2 C6 C5 C4 0.8(4) . . . . ?
C16 N3 C15 C14 -0.8(4) . . . . ?
C5 C6 N2 Fe1 -161.4(2) . . . . ?
C5 C6 N2 C2 3.1(4) . . . . ?
C5 C4 C3 C2 2.6(5) . . . . ?
C4 C3 C2 N2 1.5(6) . . . . ?
C15 N3 C16 C17 0.4(4) . . . . ?
C14 C13 C17 C16 -0.4(4) . . . . ?
C11 C12 O2 C8 -36.3(4) . . . . ?
C11 O3 C9 C8 15.5(4) . . . . ?
C11 O3 C9 C10 -166.1(3) . . . . ?

_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 0.000 -0.940 0.250 102.2 18.3 '2 H2O'
2 0.000 -0.040 0.750 102.2 18.3 '2 H2O'
3 0.250 0.042 0.500 73.0 16.3 '2 H2O'
4 0.250 0.458 0.000 73.0 16.4 '2 H2O'
5 0.500 -0.982 0.250 102.2 18.3 '2 H2O'
6 0.500 0.297 0.750 102.2 18.3 '2 H2O'
7 0.750 -0.042 0.500 73.0 16.4 '2 H2O'
8 0.750 0.542 0.000 73.0 16.3 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_complex3_200K
_database_code_depnum_ccdc_archive 'CCDC 2020247'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_complex3_200K       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The slightly higher Rint value might be due to the weak diffraction at 200 K and for some omitted reflections.
;
# Added during the CSD deposition process: Friday 05 March 2021 02:46 PM
# end Validation Reply Form

_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 Fe N6 O4 S4'
_chemical_formula_sum            'C42 H24 Fe N6 O4 S4'
_chemical_formula_weight         860.76
_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'
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           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   13.6023(7)
_cell_length_b                   28.4252(15)
_cell_length_c                   28.3740(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10970.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.2640
_cell_measurement_theta_min      2.0220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1919
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3281
_reflns_number_total             6299
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      0.958
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1833
_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:
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C21(H21), C4(H4), C5(H5), C3(H3), C2(H2)
;
_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
C17 C -0.0880(2) -0.32018(12) -0.12126(11) 0.0350(8) Uani 1 1 d . . . . .
C20 C -0.0011(3) 0.18348(12) 0.14507(13) 0.0461(10) Uani 1 1 d . . . . .
H20 H 0.044932 0.205922 0.136007 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0188(3) 0.15380(12) 0.18278(13) 0.0446(9) Uani 1 1 d . . . . .
H19 H 0.077711 0.157790 0.198924 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1261(3) 0.11706(14) 0.17356(14) 0.0523(10) Uani 1 1 d . . . . .
H18 H -0.170666 0.094285 0.183452 0.063 Uiso 1 1 calc R U . . .
C21 C -0.1527(3) 0.14510(13) 0.13567(13) 0.0507(10) Uani 1 1 d . . . . .
H21 H -0.212475 0.140690 0.120342 0.061 Uiso 1 1 calc R U . . .
Fe1 Fe 0.000000 0.06668(2) 0.250000 0.0313(2) Uani 1 2 d S T P . .
S2 S -0.09865(7) -0.18275(3) -0.00134(3) 0.0415(3) Uani 1 1 d . . . . .
N3 N -0.04116(19) 0.12041(9) 0.19687(9) 0.0330(6) Uani 1 1 d . . . . .
N2 N -0.0399(2) 0.01153(9) 0.19837(9) 0.0364(7) Uani 1 1 d . . . . .
N1 N -0.1441(2) 0.06838(10) 0.27558(10) 0.0431(7) Uani 1 1 d . . . . .
O2 O -0.15552(18) -0.30658(9) 0.04929(9) 0.0490(7) Uani 1 1 d . . . . .
O1 O -0.14206(19) -0.23596(10) 0.12275(9) 0.0556(7) Uani 1 1 d . . . . .
C15 C -0.1178(2) -0.26795(12) -0.04655(12) 0.0348(8) Uani 1 1 d . . . . .
C9 C -0.1089(2) -0.18193(13) 0.05965(12) 0.0399(9) Uani 1 1 d . . . . .
C7 C -0.0843(3) -0.10585(14) 0.10977(13) 0.0505(10) Uani 1 1 d . . . . .
C16 C -0.1091(2) -0.29111(12) -0.08136(13) 0.0377(8) Uani 1 1 d . . . . .
C6 C -0.0715(3) -0.06578(12) 0.13869(13) 0.0427(9) Uani 1 1 d . . . . .
C4 C -0.1092(3) -0.06459(12) 0.18433(13) 0.0472(10) Uani 1 1 d . . . . .
H4 H -0.145087 -0.089906 0.195972 0.057 Uiso 1 1 calc R U . . .
C11 C -0.1375(2) -0.26019(12) 0.04086(12) 0.0379(9) Uani 1 1 d . . . . .
C12 C -0.1226(2) -0.24290(11) -0.00342(12) 0.0340(8) Uani 1 1 d . . . . .
C8 C -0.0958(2) -0.14063(14) 0.08596(13) 0.0466(10) Uani 1 1 d . . . . .
C1 C -0.2170(3) 0.07599(14) 0.29376(14) 0.0516(10) Uani 1 1 d . . . . .
C5 C -0.0184(3) -0.02693(14) 0.12430(13) 0.0520(10) Uani 1 1 d . . . . .
H5 H 0.007566 -0.025866 0.094002 0.062 Uiso 1 1 calc R U . . .
C3 C -0.0929(3) -0.02562(12) 0.21205(12) 0.0418(9) Uani 1 1 d . . . . .
H3 H -0.120343 -0.025122 0.242066 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1300(2) -0.22620(13) 0.07619(13) 0.0410(9) Uani 1 1 d . . . . .
C2 C -0.0038(3) 0.01024(13) 0.15464(13) 0.0493(10) Uani 1 1 d . . . . .
H2 H 0.033013 0.035719 0.144127 0.059 Uiso 1 1 calc R U . . .
C13 C -0.1842(4) -0.31408(16) 0.09715(16) 0.0824(15) Uani 1 1 d . . . . .
H13A H -0.254759 -0.309593 0.099417 0.099 Uiso 1 1 calc R U . . .
H13B H -0.170568 -0.346591 0.105208 0.099 Uiso 1 1 calc R U . . .
C14 C -0.1387(4) -0.28509(19) 0.13081(17) 0.0940(17) Uani 1 1 d . . . . .
H14A H -0.070210 -0.294357 0.133111 0.113 Uiso 1 1 calc R U . . .
H14B H -0.168837 -0.291326 0.161156 0.113 Uiso 1 1 calc R U . . .
S1 S -0.32047(10) 0.08807(8) 0.31891(7) 0.1407(9) 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
C17 C20 1.366(4) 14_545 ?
C17 C21 1.384(5) 14_545 ?
C17 C16 1.431(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.389(4) . ?
C19 H19 0.9300 . ?
C19 N3 1.314(4) . ?
C18 H18 0.9300 . ?
C18 C21 1.386(5) . ?
C18 N3 1.335(4) . ?
C21 H21 0.9300 . ?
Fe1 N3 2.218(3) 3 ?
Fe1 N3 2.218(3) . ?
Fe1 N2 2.213(3) 3 ?
Fe1 N2 2.213(3) . ?
Fe1 N1 2.091(3) 3 ?
Fe1 N1 2.091(3) . ?
S2 C9 1.736(4) . ?
S2 C12 1.742(3) . ?
N2 C3 1.336(4) . ?
N2 C2 1.335(4) . ?
N1 C1 1.139(4) . ?
O2 C11 1.362(4) . ?
O2 C13 1.429(5) . ?
O1 C10 1.360(4) . ?
O1 C14 1.416(6) . ?
C15 C16 1.193(4) . ?
C15 C12 1.417(5) . ?
C9 C8 1.403(5) . ?
C9 C10 1.373(5) . ?
C7 C6 1.415(5) . ?
C7 C8 1.207(5) . ?
C6 C4 1.393(5) . ?
C6 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(5) . ?
C11 C12 1.364(5) . ?
C11 C10 1.396(5) . ?
C1 S1 1.615(4) . ?
C5 H5 0.9300 . ?
C5 C2 1.377(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.405(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 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
C20 C17 C21 117.3(3) 14_545 14_545 ?
C20 C17 C16 121.4(3) 14_545 . ?
C21 C17 C16 121.2(3) 14_545 . ?
C17 C20 H20 119.9 14 . ?
C17 C20 C19 120.2(3) 14 . ?
C19 C20 H20 119.9 . . ?
C20 C19 H19 118.2 . . ?
N3 C19 C20 123.5(3) . . ?
N3 C19 H19 118.2 . . ?
C21 C18 H18 117.6 . . ?
N3 C18 H18 117.6 . . ?
N3 C18 C21 124.7(3) . . ?
C17 C21 C18 118.2(3) 14 . ?
C17 C21 H21 120.9 14 . ?
C18 C21 H21 120.9 . . ?
N3 Fe1 N3 92.96(14) 3 . ?
N2 Fe1 N3 178.42(10) 3 . ?
N2 Fe1 N3 88.62(10) 3 3 ?
N2 Fe1 N3 88.62(10) . . ?
N2 Fe1 N3 178.42(10) . 3 ?
N2 Fe1 N2 89.80(14) . 3 ?
N1 Fe1 N3 89.13(11) 3 . ?
N1 Fe1 N3 89.05(10) . . ?
N1 Fe1 N3 89.05(10) 3 3 ?
N1 Fe1 N3 89.13(11) . 3 ?
N1 Fe1 N2 90.92(11) 3 3 ?
N1 Fe1 N2 90.96(11) . 3 ?
N1 Fe1 N2 90.92(11) . . ?
N1 Fe1 N2 90.95(11) 3 . ?
N1 Fe1 N1 177.35(16) . 3 ?
C9 S2 C12 91.84(17) . . ?
C19 N3 C18 116.0(3) . . ?
C19 N3 Fe1 123.2(2) . . ?
C18 N3 Fe1 120.4(2) . . ?
C3 N2 Fe1 120.0(2) . . ?
C2 N2 Fe1 123.0(2) . . ?
C2 N2 C3 116.5(3) . . ?
C1 N1 Fe1 168.0(3) . . ?
C11 O2 C13 111.1(3) . . ?
C10 O1 C14 110.7(3) . . ?
C16 C15 C12 175.4(4) . . ?
C8 C9 S2 122.1(3) . . ?
C10 C9 S2 110.2(3) . . ?
C10 C9 C8 127.7(3) . . ?
C8 C7 C6 178.5(4) . . ?
C15 C16 C17 173.7(4) . . ?
C4 C6 C7 120.9(3) . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 C4 116.6(3) . . ?
C6 C4 H4 120.3 . . ?
C3 C4 C6 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
O2 C11 C12 122.5(3) . . ?
O2 C11 C10 123.8(3) . . ?
C12 C11 C10 113.7(3) . . ?
C15 C12 S2 120.9(3) . . ?
C11 C12 S2 110.5(2) . . ?
C11 C12 C15 128.4(3) . . ?
C7 C8 C9 178.1(4) . . ?
N1 C1 S1 178.5(4) . . ?
C6 C5 H5 119.9 . . ?
C2 C5 C6 120.3(4) . . ?
C2 C5 H5 119.9 . . ?
N2 C3 C4 123.9(3) . . ?
N2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
O1 C10 C9 123.0(3) . . ?
O1 C10 C11 123.2(3) . . ?
C9 C10 C11 113.8(3) . . ?
N2 C2 C5 123.3(3) . . ?
N2 C2 H2 118.3 . . ?
C5 C2 H2 118.3 . . ?
O2 C13 H13A 108.3 . . ?
O2 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 O2 116.0(4) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
O1 C14 H14A 108.0 . . ?
O1 C14 H14B 108.0 . . ?
C13 C14 O1 117.0(4) . . ?
C13 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
H14A C14 H14B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C20 C19 N3 2.0(6) 14 . . . ?
C20 C19 N3 C18 -2.1(5) . . . . ?
C20 C19 N3 Fe1 170.8(3) . . . . ?
C21 C18 N3 C19 1.8(6) . . . . ?
C21 C18 N3 Fe1 -171.2(3) . . . . ?
Fe1 N2 C3 C4 -170.4(3) . . . . ?
Fe1 N2 C2 C5 171.6(3) . . . . ?
S2 C9 C10 O1 180.0(3) . . . . ?
S2 C9 C10 C11 0.3(4) . . . . ?
N3 C18 C21 C17 -1.4(6) . . . 14 ?
O2 C11 C12 S2 -178.5(2) . . . . ?
O2 C11 C12 C15 -3.6(6) . . . . ?
O2 C11 C10 O1 -1.3(5) . . . . ?
O2 C11 C10 C9 178.4(3) . . . . ?
O2 C13 C14 O1 52.2(7) . . . . ?
C9 S2 C12 C15 -175.3(3) . . . . ?
C9 S2 C12 C11 0.1(3) . . . . ?
C7 C6 C4 C3 178.0(3) . . . . ?
C7 C6 C5 C2 -176.7(4) . . . . ?
C6 C4 C3 N2 -1.9(6) . . . . ?
C6 C5 C2 N2 -0.9(6) . . . . ?
C4 C6 C5 C2 0.8(6) . . . . ?
C11 O2 C13 C14 -35.2(6) . . . . ?
C12 S2 C9 C8 179.4(3) . . . . ?
C12 S2 C9 C10 -0.2(3) . . . . ?
C12 C11 C10 O1 -179.9(3) . . . . ?
C12 C11 C10 C9 -0.2(4) . . . . ?
C8 C9 C10 O1 0.4(6) . . . . ?
C8 C9 C10 C11 -179.3(3) . . . . ?
C5 C6 C4 C3 0.5(6) . . . . ?
C3 N2 C2 C5 -0.3(6) . . . . ?
C10 O1 C14 C13 -38.9(6) . . . . ?
C10 C11 C12 S2 0.1(4) . . . . ?
C10 C11 C12 C15 175.0(3) . . . . ?
C2 N2 C3 C4 1.8(5) . . . . ?
C13 O2 C11 C12 -170.4(4) . . . . ?
C13 O2 C11 C10 11.2(5) . . . . ?
C14 O1 C10 C9 -165.4(4) . . . . ?
C14 O1 C10 C11 14.2(5) . . . . ?

_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 -0.258 0.000 0.000 697.5 89.1 '4 CH3OH'
2 -0.092 0.000 0.500 697.5 89.1 '4 CH3OH'
3 -0.513 0.250 0.750 361.7 115.7 '4 CH3OH'
4 -0.934 0.250 0.250 361.7 116.1 '4 CH3OH'
5 -0.440 0.500 0.000 697.5 89.1 '4 CH3OH'
6 -0.519 0.500 0.500 697.5 89.1 '4 CH3OH'
7 -0.467 0.750 0.250 361.7 116.1 '4 CH3OH'
8 -0.628 0.750 0.750 361.7 115.7 '4 CH3OH'

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