# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_327350_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979608'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H26 Br2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Br2 Fe N6 S2'
_chemical_formula_weight         846.44
_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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6859(12)
_cell_length_b                   17.6859(12)
_cell_length_c                   12.3676(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3868.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.4747
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            100285
_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         25.682
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      350.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                55009
_reflns_number_total             100285
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 539 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         100285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.103
_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)+1.4788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1
 0
2. Others
 Fixed Uiso: H1(0.058) H2(0.073) H3(0.08) H4(0.067) H8(0.071) H9(0.092)
 H10(0.092) H11(0.09) H12(0.073) H14(0.059) H15(0.068) H17(0.075) H18(0.067)
 Fixed X: H1(0.483809) H2(0.446508) H3(0.318901) H4(0.232659) H8(0.16431)
 H9(0.03424) H10(-0.02872) H11(0.034439) H12(0.16503) H14(0.22854) H15(0.17599)
 H17(0.21594) H18(0.273629)
 Fixed Y: H1(0.42383) H2(0.439139) H3(0.44111) H4(0.430519) H8(0.31799)
 H9(0.32497) H10(0.42752) H11(0.52429) H12(0.52031) H14(0.29028) H15(0.26972)
 H17(0.484369) H18(0.50344)
 Fixed Z: Fe1(0.5) H1(0.725181) H2(0.902909) H3(0.944679) H4(0.80239)
 H8(0.67149) H9(0.688931) H10(0.620821) H11(0.54433) H12(0.52608) H14(0.41616)
 H15(0.24297) H17(0.165381) H18(0.3354)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =  -1, Ralpha = 0.060
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.15109(10) 0.35489(10) 0.05636(10) 0.1415(8) Uani 1 1 d . . . . .
Fe1 Fe 0.41052(9) 0.41052(9) 0.5000 0.0592(7) Uani 1 2 d S T P . .
S1 S 0.6739(2) 0.3941(2) 0.5701(4) 0.1381(18) Uani 1 1 d . . . . .
N1 N 0.3825(5) 0.4217(5) 0.6592(7) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.2937(4) 0.4082(4) 0.4947(8) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.5215(5) 0.4080(6) 0.5287(8) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.4299(6) 0.4280(6) 0.7409(11) 0.071(3) Uani 1 1 d . . . . .
H1 H 0.4838 0.4238 0.7252 0.058 Uiso 1 1 d . . . . .
C2 C 0.4062(8) 0.4372(7) 0.8467(10) 0.099(5) Uani 1 1 d . . . . .
H2 H 0.4465 0.4391 0.9029 0.073 Uiso 1 1 d . . . . .
C3 C 0.3319(8) 0.4388(8) 0.8691(9) 0.100(5) Uani 1 1 d . . . . .
H3 H 0.3189 0.4411 0.9447 0.080 Uiso 1 1 d . . . . .
C4 C 0.2816(6) 0.4318(7) 0.7848(10) 0.086(4) Uani 1 1 d . . . . .
H4 H 0.2327 0.4305 0.8024 0.067 Uiso 1 1 d . . . . .
C5 C 0.3085(7) 0.4227(6) 0.6808(9) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.2586(7) 0.4155(6) 0.5855(9) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.1742(7) 0.4180(8) 0.5976(9) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.1359(9) 0.3595(8) 0.6452(9) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.1643 0.3180 0.6715 0.071 Uiso 1 1 d . . . . .
C9 C 0.0561(11) 0.3638(9) 0.6582(11) 0.091(5) Uani 1 1 d . . . . .
H9 H 0.0342 0.3250 0.6889 0.092 Uiso 1 1 d . . . . .
C10 C 0.0197(8) 0.4202(13) 0.6221(13) 0.097(6) Uani 1 1 d . . . . .
H10 H -0.0287 0.4275 0.6208 0.092 Uiso 1 1 d . . . . .
C11 C 0.0577(11) 0.4818(10) 0.5756(12) 0.104(5) Uani 1 1 d . . . . .
H11 H 0.0344 0.5243 0.5443 0.090 Uiso 1 1 d . . . . .
C12 C 0.1358(9) 0.4793(7) 0.5617(9) 0.072(4) Uani 1 1 d . . . . .
H12 H 0.1650 0.5203 0.5261 0.073 Uiso 1 1 d . . . . .
C13 C 0.2536(6) 0.3979(7) 0.3968(9) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.2233(7) 0.3289(7) 0.3693(10) 0.070(4) Uani 1 1 d . . . . .
H14 H 0.2285 0.2903 0.4162 0.059 Uiso 1 1 d . . . . .
C15 C 0.1936(6) 0.3152(6) 0.2682(11) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.1760 0.2697 0.2430 0.068 Uiso 1 1 d . . . . .
C16 C 0.1912(6) 0.3731(9) 0.1946(9) 0.073(4) Uani 1 1 d . . . . .
C17 C 0.2187(7) 0.4423(8) 0.2198(10) 0.080(4) Uani 1 1 d . . . . .
H17 H 0.2159 0.4844 0.1654 0.075 Uiso 1 1 d . . . . .
C18 C 0.2501(6) 0.4546(7) 0.3213(11) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.2736 0.5034 0.3354 0.067 Uiso 1 1 d . . . . .
C19 C 0.5830(7) 0.4016(7) 0.5443(10) 0.068(4) 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
Br1 C16 1.878(11) . ?
Fe1 N1 2.040(8) 6_556 ?
Fe1 N1 2.040(8) . ?
Fe1 N2 2.067(8) . ?
Fe1 N2 2.067(8) 6_556 ?
Fe1 N3 1.996(10) 6_556 ?
Fe1 N3 1.996(10) . ?
S1 C19 1.644(13) . ?
N1 C1 1.318(11) . ?
N1 C5 1.335(10) . ?
N2 C6 1.290(11) . ?
N2 C13 1.415(11) . ?
N3 C19 1.110(11) . ?
C1 H1 0.976(10) . ?
C1 C2 1.384(14) . ?
C2 H2 0.997(12) . ?
C2 C3 1.344(14) . ?
C3 H3 0.963(11) . ?
C3 C4 1.376(13) . ?
C4 H4 0.893(11) . ?
C4 C5 1.380(13) . ?
C5 C6 1.478(13) . ?
C6 C7 1.501(13) . ?
C7 C8 1.370(14) . ?
C7 C12 1.354(13) . ?
C8 H8 0.948(12) . ?
C8 C9 1.422(16) . ?
C9 H9 0.875(14) . ?
C9 C10 1.269(17) . ?
C10 H10 0.865(14) . ?
C10 C11 1.403(17) . ?
C11 H11 0.940(14) . ?
C11 C12 1.393(16) . ?
C12 H12 0.994(11) . ?
C13 C14 1.375(13) . ?
C13 C18 1.371(13) . ?
C14 H14 0.901(10) . ?
C14 C15 1.379(13) . ?
C15 H15 0.917(11) . ?
C15 C16 1.370(13) . ?
C16 C17 1.354(13) . ?
C17 H17 1.005(11) . ?
C17 C18 1.390(14) . ?
C18 H18 0.975(11) . ?

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
N1 Fe1 N1 168.1(5) . 6_556 ?
N1 Fe1 N2 77.9(4) 6_556 6_556 ?
N1 Fe1 N2 77.9(4) . . ?
N1 Fe1 N2 93.5(4) . 6_556 ?
N1 Fe1 N2 93.5(4) 6_556 . ?
N2 Fe1 N2 87.8(4) . 6_556 ?
N3 Fe1 N1 94.0(4) 6_556 6_556 ?
N3 Fe1 N1 94.1(4) 6_556 . ?
N3 Fe1 N1 94.0(4) . . ?
N3 Fe1 N1 94.1(4) . 6_556 ?
N3 Fe1 N2 171.2(4) . . ?
N3 Fe1 N2 171.2(4) 6_556 6_556 ?
N3 Fe1 N2 89.5(4) 6_556 . ?
N3 Fe1 N2 89.5(4) . 6_556 ?
N3 Fe1 N3 94.4(7) 6_556 . ?
C1 N1 Fe1 126.4(8) . . ?
C1 N1 C5 117.9(9) . . ?
C5 N1 Fe1 115.7(8) . . ?
C6 N2 Fe1 116.8(8) . . ?
C6 N2 C13 121.1(9) . . ?
C13 N2 Fe1 122.1(7) . . ?
C19 N3 Fe1 175.5(13) . . ?
N1 C1 H1 117.6(12) . . ?
N1 C1 C2 122.8(10) . . ?
C2 C1 H1 119.5(13) . . ?
C1 C2 H2 116.6(14) . . ?
C3 C2 C1 119.6(11) . . ?
C3 C2 H2 123.7(14) . . ?
C2 C3 H3 115.7(13) . . ?
C2 C3 C4 118.3(11) . . ?
C4 C3 H3 125.8(14) . . ?
C3 C4 H4 116.3(13) . . ?
C3 C4 C5 119.6(11) . . ?
C5 C4 H4 124.0(13) . . ?
N1 C5 C4 121.8(11) . . ?
N1 C5 C6 115.1(10) . . ?
C4 C5 C6 123.2(11) . . ?
N2 C6 C5 114.6(10) . . ?
N2 C6 C7 124.7(10) . . ?
C5 C6 C7 120.7(10) . . ?
C8 C7 C6 120.9(13) . . ?
C12 C7 C6 119.3(13) . . ?
C12 C7 C8 119.8(11) . . ?
C7 C8 H8 118.0(16) . . ?
C7 C8 C9 120.0(12) . . ?
C9 C8 H8 121.9(19) . . ?
C8 C9 H9 116(2) . . ?
C10 C9 C8 120.4(16) . . ?
C10 C9 H9 123(2) . . ?
C9 C10 H10 129(3) . . ?
C9 C10 C11 120.7(16) . . ?
C11 C10 H10 111(2) . . ?
C10 C11 H11 125(2) . . ?
C12 C11 C10 120.0(14) . . ?
C12 C11 H11 114(2) . . ?
C7 C12 C11 118.9(13) . . ?
C7 C12 H12 117.9(16) . . ?
C11 C12 H12 123.2(19) . . ?
C14 C13 N2 121.4(11) . . ?
C18 C13 N2 120.7(11) . . ?
C18 C13 C14 117.5(10) . . ?
C13 C14 H14 118.3(13) . . ?
C13 C14 C15 122.0(10) . . ?
C15 C14 H14 119.3(15) . . ?
C14 C15 H15 126.3(15) . . ?
C16 C15 C14 118.9(11) . . ?
C16 C15 H15 114.8(14) . . ?
C15 C16 Br1 119.2(11) . . ?
C17 C16 Br1 120.0(10) . . ?
C17 C16 C15 120.8(11) . . ?
C16 C17 H17 119.9(14) . . ?
C16 C17 C18 119.5(11) . . ?
C18 C17 H17 120.6(14) . . ?
C13 C18 C17 121.2(10) . . ?
C13 C18 H18 120.5(13) . . ?
C17 C18 H18 118.1(14) . . ?
N3 C19 S1 178.3(14) . . ?

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
Br1 C16 C17 C18 -178.3(9) . . . . ?
Fe1 N1 C1 C2 178.5(9) . . . . ?
Fe1 N1 C5 C4 -178.4(9) . . . . ?
Fe1 N1 C5 C6 0.0(12) . . . . ?
Fe1 N2 C6 C5 -1.4(12) . . . . ?
Fe1 N2 C6 C7 177.7(9) . . . . ?
Fe1 N2 C13 C14 101.0(11) . . . . ?
Fe1 N2 C13 C18 -72.5(12) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C5 C6 N2 1.0(14) . . . . ?
N1 C5 C6 C7 -178.2(10) . . . . ?
N2 C6 C7 C8 110.3(13) . . . . ?
N2 C6 C7 C12 -70.2(14) . . . . ?
N2 C13 C14 C15 -170.7(10) . . . . ?
N2 C13 C18 C17 172.2(11) . . . . ?
C1 N1 C5 C4 1.5(17) . . . . ?
C1 N1 C5 C6 179.9(9) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C3 C4 C5 C6 -179.4(12) . . . . ?
C4 C5 C6 N2 179.3(11) . . . . ?
C4 C5 C6 C7 0.1(17) . . . . ?
C5 N1 C1 C2 -1.4(17) . . . . ?
C5 C6 C7 C8 -70.6(14) . . . . ?
C5 C6 C7 C12 108.9(12) . . . . ?
C6 N2 C13 C14 -78.0(14) . . . . ?
C6 N2 C13 C18 108.5(12) . . . . ?
C6 C7 C8 C9 178.5(11) . . . . ?
C6 C7 C12 C11 -178.5(11) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C8 C7 C12 C11 1.0(18) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C12 C7 C8 C9 -1.0(18) . . . . ?
C13 N2 C6 C5 177.6(9) . . . . ?
C13 N2 C6 C7 -3.2(16) . . . . ?
C13 C14 C15 C16 -3.0(19) . . . . ?
C14 C13 C18 C17 -1.6(18) . . . . ?
C14 C15 C16 Br1 179.8(8) . . . . ?
C14 C15 C16 C17 1.2(19) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C13 -0.1(19) . . . . ?
C18 C13 C14 C15 3.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1
2 0

####################################################################### 
# 
# 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_sample2420kfinal
_database_code_depnum_ccdc_archive 'CCDC 1979621'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H32 Fe N6 S2)'
_chemical_formula_sum            'C80 H64 Fe2 N12 S4'
_chemical_formula_weight         1433.37
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.725(3)
_cell_length_b                   17.725(3)
_cell_length_c                   12.578(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3951.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    420(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6251
_diffrn_reflns_av_R_equivalents  0.1791
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68186
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      420.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1530
_reflns_number_total             3621
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      0.935
_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)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41199(4) 0.41199(4) 0.5000 0.0801(4) Uani 1 2 d S T P . .
S1 S 0.67487(12) 0.39694(15) 0.5833(2) 0.1697(11) Uani 1 1 d . . . . .
N1 N 0.4203(2) 0.3798(3) 0.3384(4) 0.0768(13) Uani 1 1 d . . . . .
N2 N 0.2893(2) 0.4074(2) 0.4990(5) 0.0750(12) Uani 1 1 d . . . . .
N3 N 0.5257(3) 0.4082(4) 0.5327(4) 0.1046(18) Uani 1 1 d . . . . .
C1 C 0.4283(3) 0.4273(3) 0.2579(6) 0.1004(18) Uani 1 1 d . . . . .
H1 H 0.4262 0.4789 0.2716 0.120 Uiso 1 1 calc R . . . .
C2 C 0.4397(4) 0.4035(5) 0.1538(6) 0.137(3) Uani 1 1 d . . . . .
H2 H 0.4459 0.4381 0.0989 0.164 Uiso 1 1 calc R . . . .
C3 C 0.4414(6) 0.3293(5) 0.1349(7) 0.166(4) Uani 1 1 d . . . . .
H3 H 0.4497 0.3119 0.0662 0.199 Uiso 1 1 calc R . . . .
C4 C 0.4311(5) 0.2793(4) 0.2152(6) 0.131(3) Uani 1 1 d . . . . .
H4 H 0.4304 0.2277 0.2021 0.157 Uiso 1 1 calc R . . . .
C5 C 0.4218(4) 0.3068(4) 0.3161(5) 0.0824(17) Uani 1 1 d . . . . .
C6 C 0.2566(3) 0.4137(3) 0.5898(5) 0.0759(16) Uani 1 1 d . . . . .
C7 C 0.1734(4) 0.4145(5) 0.6041(5) 0.0789(16) Uani 1 1 d . . . . .
C8 C 0.1363(5) 0.3555(5) 0.6499(6) 0.111(2) Uani 1 1 d . . . . .
H8 H 0.1628 0.3127 0.6707 0.133 Uiso 1 1 calc R . . . .
C9 C 0.0588(6) 0.3593(5) 0.6652(7) 0.130(3) Uani 1 1 d . . . . .
H9 H 0.0337 0.3196 0.6982 0.156 Uiso 1 1 calc R . . . .
C10 C 0.0207(5) 0.4192(7) 0.6329(7) 0.128(3) Uani 1 1 d . . . . .
H10 H -0.0315 0.4204 0.6404 0.153 Uiso 1 1 calc R . . . .
C11 C 0.0565(7) 0.4778(6) 0.5897(7) 0.132(3) Uani 1 1 d . . . . .
H11 H 0.0296 0.5207 0.5705 0.159 Uiso 1 1 calc R . . . .
C12 C 0.1336(5) 0.4748(5) 0.5735(5) 0.103(2) Uani 1 1 d . . . . .
H12 H 0.1580 0.5151 0.5409 0.124 Uiso 1 1 calc R . . . .
C13 C 0.2483(3) 0.3955(4) 0.4040(5) 0.0740(16) Uani 1 1 d . . . . .
C14 C 0.2165(4) 0.3272(4) 0.3820(5) 0.0943(19) Uani 1 1 d . . . . .
H14 H 0.2152 0.2898 0.4338 0.113 Uiso 1 1 calc R . . . .
C15 C 0.1855(4) 0.3132(4) 0.2807(7) 0.105(2) Uani 1 1 d . . . . .
H15 H 0.1647 0.2662 0.2661 0.126 Uiso 1 1 calc R . . . .
C16 C 0.1854(4) 0.3674(6) 0.2035(6) 0.115(3) Uani 1 1 d . . . . .
C17 C 0.2156(4) 0.4355(5) 0.2278(6) 0.115(2) Uani 1 1 d . . . . .
H17 H 0.2147 0.4736 0.1770 0.139 Uiso 1 1 calc R . . . .
C18 C 0.2479(4) 0.4502(4) 0.3265(7) 0.103(2) Uani 1 1 d . . . . .
H18 H 0.2692 0.4971 0.3401 0.123 Uiso 1 1 calc R . . . .
C19 C 0.1530(5) 0.3506(5) 0.0942(6) 0.177(4) Uani 1 1 d . . . . .
H19A H 0.1934 0.3437 0.0444 0.265 Uiso 1 1 calc GR . . . .
H19B H 0.1219 0.3920 0.0717 0.265 Uiso 1 1 calc GR . . . .
H19C H 0.1231 0.3055 0.0974 0.265 Uiso 1 1 calc GR . . . .
C20 C 0.5873(4) 0.4029(4) 0.5534(5) 0.0953(19) 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 N1 2.116(4) 6_556 ?
Fe1 N1 2.116(4) . ?
Fe1 N2 2.177(4) . ?
Fe1 N2 2.177(4) 6_556 ?
Fe1 N3 2.058(6) . ?
Fe1 N3 2.058(6) 6_556 ?
S1 C20 1.601(7) . ?
N1 C1 1.326(6) . ?
N1 C5 1.325(6) . ?
N2 C6 1.285(6) . ?
N2 C13 1.415(7) . ?
N3 C20 1.126(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(8) . ?
C5 C6 1.487(8) 6_556 ?
C6 C5 1.487(8) 6_556 ?
C6 C7 1.487(7) . ?
C7 C8 1.363(9) . ?
C7 C12 1.337(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.322(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.333(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(8) . ?
C13 C18 1.374(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(9) . ?
C16 C17 1.356(8) . ?
C16 C19 1.520(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(9) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N1 Fe1 N1 163.7(3) 6_556 . ?
N1 Fe1 N2 93.1(2) 6_556 6_556 ?
N1 Fe1 N2 74.8(2) . 6_556 ?
N1 Fe1 N2 74.8(2) 6_556 . ?
N1 Fe1 N2 93.1(2) . . ?
N2 Fe1 N2 85.7(2) . 6_556 ?
N3 Fe1 N1 96.62(19) . . ?
N3 Fe1 N1 94.3(2) . 6_556 ?
N3 Fe1 N1 94.3(2) 6_556 . ?
N3 Fe1 N1 96.62(19) 6_556 6_556 ?
N3 Fe1 N2 90.2(2) . 6_556 ?
N3 Fe1 N2 168.1(2) . . ?
N3 Fe1 N2 90.2(2) 6_556 . ?
N3 Fe1 N2 168.1(2) 6_556 6_556 ?
N3 Fe1 N3 95.9(4) . 6_556 ?
C1 N1 Fe1 124.8(4) . . ?
C5 N1 Fe1 117.9(4) . . ?
C5 N1 C1 117.2(5) . . ?
C6 N2 Fe1 116.2(4) . . ?
C6 N2 C13 122.2(5) . . ?
C13 N2 Fe1 121.6(4) . . ?
C20 N3 Fe1 176.5(7) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(6) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(7) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(7) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 C6 114.4(6) . 6_556 ?
C4 C5 C6 122.5(6) . 6_556 ?
N2 C6 C5 116.5(6) . 6_556 ?
N2 C6 C7 123.7(5) . . ?
C5 C6 C7 119.7(6) 6_556 . ?
C8 C7 C6 121.5(8) . . ?
C12 C7 C6 119.7(8) . . ?
C12 C7 C8 118.8(6) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(7) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(9) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(10) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(9) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.6(8) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 N2 121.1(6) . . ?
C14 C13 C18 118.7(6) . . ?
C18 C13 N2 119.8(6) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C19 120.4(9) . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 C19 121.9(8) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.0(7) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 120.2(6) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 174.6(5) . . . . ?
Fe1 N1 C5 C4 -176.4(6) . . . . ?
Fe1 N1 C5 C6 2.7(7) . . . 6_556 ?
Fe1 N2 C6 C5 -1.2(7) . . . 6_556 ?
Fe1 N2 C6 C7 177.8(5) . . . . ?
Fe1 N2 C13 C14 104.0(5) . . . . ?
Fe1 N2 C13 C18 -68.0(6) . . . . ?
N1 C1 C2 C3 1.0(12) . . . . ?
N2 C6 C7 C8 109.3(8) . . . . ?
N2 C6 C7 C12 -71.9(8) . . . . ?
N2 C13 C14 C15 -170.7(6) . . . . ?
N2 C13 C18 C17 172.1(6) . . . . ?
C1 N1 C5 C4 0.0(10) . . . . ?
C1 N1 C5 C6 179.0(5) . . . 6_556 ?
C1 C2 C3 C4 1.0(14) . . . . ?
C2 C3 C4 C5 -2.4(15) . . . . ?
C3 C4 C5 N1 2.0(12) . . . . ?
C3 C4 C5 C6 -177.1(8) . . . 6_556 ?
C5 N1 C1 C2 -1.4(9) . . . . ?
C5 C6 C7 C8 -71.7(8) 6_556 . . . ?
C5 C6 C7 C12 107.1(7) 6_556 . . . ?
C6 N2 C13 C14 -73.8(7) . . . . ?
C6 N2 C13 C18 114.2(7) . . . . ?
C6 C7 C8 C9 177.8(7) . . . . ?
C6 C7 C12 C11 -177.6(7) . . . . ?
C7 C8 C9 C10 1.8(13) . . . . ?
C8 C7 C12 C11 1.2(11) . . . . ?
C8 C9 C10 C11 -3.0(15) . . . . ?
C9 C10 C11 C12 3.2(15) . . . . ?
C10 C11 C12 C7 -2.3(13) . . . . ?
C12 C7 C8 C9 -1.0(11) . . . . ?
C13 N2 C6 C5 176.7(6) . . . 6_556 ?
C13 N2 C6 C7 -4.3(9) . . . . ?
C13 C14 C15 C16 -1.1(10) . . . . ?
C14 C13 C18 C17 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.5(11) . . . . ?
C14 C15 C16 C19 178.8(7) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 C13 -1.6(11) . . . . ?
C18 C13 C14 C15 1.4(9) . . . . ?
C19 C16 C17 C18 -177.5(8) . . . . ?

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

data_cooling90k-final
_database_code_depnum_ccdc_archive 'CCDC 1979623'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H32 Fe N6 S2)'
_chemical_formula_sum            'C80 H64 Fe2 N12 S4'
_chemical_formula_weight         1433.37
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.3815(7)
_cell_length_b                   17.3815(7)
_cell_length_c                   12.1164(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3660.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8005.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5967
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2960
_reflns_number_total             3755
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.049
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.40473(3) 0.40473(3) 0.0000 0.01213(18) Uani 1 2 d S T P . .
S1 S 0.39892(6) 0.67170(5) -0.08025(9) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.38262(14) 0.41855(15) 0.1570(2) 0.0129(7) Uani 1 1 d . . . . .
N2 N 0.40447(15) 0.29266(14) 0.0058(2) 0.0141(6) Uani 1 1 d . . . . .
N3 N 0.40445(17) 0.51571(16) -0.0219(2) 0.0175(7) Uani 1 1 d . . . . .
C1 C 0.4339(2) 0.42725(19) 0.2392(3) 0.0205(8) Uani 1 1 d . . . . .
H1 H 0.4861 0.4259 0.2225 0.025 Uiso 1 1 calc R . . . .
C2 C 0.4117(2) 0.43815(19) 0.3476(3) 0.0240(9) Uani 1 1 d . . . . .
H2 H 0.4485 0.4450 0.4025 0.029 Uiso 1 1 calc R . . . .
C3 C 0.3353(2) 0.4388(2) 0.3735(3) 0.0252(10) Uani 1 1 d . . . . .
H3 H 0.3195 0.4462 0.4460 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2819(2) 0.4283(2) 0.2908(3) 0.0224(9) Uani 1 1 d . . . . .
H4 H 0.2296 0.4276 0.3069 0.027 Uiso 1 1 calc R . . . .
C5 C 0.30723(18) 0.4189(2) 0.1845(3) 0.0149(8) Uani 1 1 d . . . . .
C6 C 0.41025(19) 0.25713(17) -0.0884(3) 0.0140(8) Uani 1 1 d . . . . .
C7 C 0.4115(2) 0.17211(19) -0.1009(3) 0.0152(8) Uani 1 1 d . . . . .
C8 C 0.3517(2) 0.1335(2) -0.1530(3) 0.0201(9) Uani 1 1 d . . . . .
H8 H 0.3099 0.1608 -0.1802 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3544(2) 0.0542(2) -0.1645(3) 0.0228(10) Uani 1 1 d . . . . .
H9 H 0.3142 0.0286 -0.1993 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4165(2) 0.0130(2) -0.1245(3) 0.0216(9) Uani 1 1 d . . . . .
H10 H 0.4176 -0.0403 -0.1309 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4770(2) 0.0515(2) -0.0749(3) 0.0227(9) Uani 1 1 d . . . . .
H11 H 0.5195 0.0241 -0.0498 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4746(2) 0.1305(2) -0.0626(3) 0.0164(9) Uani 1 1 d . . . . .
H12 H 0.5152 0.1560 -0.0285 0.020 Uiso 1 1 calc R . . . .
C13 C 0.3926(2) 0.25059(18) 0.1052(3) 0.0155(8) Uani 1 1 d . . . . .
C14 C 0.3218(2) 0.21558(19) 0.1267(3) 0.0170(8) Uani 1 1 d . . . . .
H14 H 0.2841 0.2141 0.0724 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3081(2) 0.1831(2) 0.2290(3) 0.0198(9) Uani 1 1 d . . . . .
H15 H 0.2602 0.1613 0.2432 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3635(2) 0.1822(2) 0.3109(3) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.4346(2) 0.2150(2) 0.2865(3) 0.0217(9) Uani 1 1 d . . . . .
H17 H 0.4733 0.2138 0.3394 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4490(2) 0.2492(2) 0.1865(3) 0.0218(9) Uani 1 1 d . . . . .
H18 H 0.4967 0.2716 0.1730 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3478(2) 0.1464(2) 0.4218(3) 0.0333(11) Uani 1 1 d . . . . .
H19A H 0.2934 0.1462 0.4355 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.3733 0.1756 0.4782 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.3667 0.0945 0.4225 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.40146(18) 0.5810(2) -0.0446(3) 0.0183(8) 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 N1 1.956(3) 6 ?
Fe1 N1 1.956(3) . ?
Fe1 N2 1.949(3) 6 ?
Fe1 N2 1.949(3) . ?
Fe1 N3 1.947(3) 6 ?
Fe1 N3 1.947(3) . ?
S1 C20 1.635(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.352(4) . ?
N2 C6 1.301(4) . ?
N2 C13 1.425(4) . ?
N3 C20 1.169(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(5) . ?
C5 C6 1.462(5) 6 ?
C6 C5 1.462(5) 6 ?
C6 C7 1.486(4) . ?
C7 C8 1.389(5) . ?
C7 C12 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 C18 1.390(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(5) . ?
C16 C17 1.393(5) . ?
C16 C19 1.506(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N1 Fe1 N1 174.03(16) 6 . ?
N2 Fe1 N1 95.02(12) . . ?
N2 Fe1 N1 80.72(12) . 6 ?
N2 Fe1 N1 80.72(12) 6 . ?
N2 Fe1 N1 95.02(12) 6 6 ?
N2 Fe1 N2 89.81(16) 6 . ?
N3 Fe1 N1 93.59(11) . 6 ?
N3 Fe1 N1 93.59(11) 6 . ?
N3 Fe1 N1 90.58(11) 6 6 ?
N3 Fe1 N1 90.58(11) . . ?
N3 Fe1 N2 174.23(12) . . ?
N3 Fe1 N2 89.71(12) 6 . ?
N3 Fe1 N2 174.23(12) 6 6 ?
N3 Fe1 N2 89.71(12) . 6 ?
N3 Fe1 N3 91.35(18) 6 . ?
C1 N1 Fe1 127.1(2) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Fe1 115.5(2) . . ?
C6 N2 Fe1 116.3(2) . . ?
C6 N2 C13 120.6(3) . . ?
C13 N2 Fe1 122.9(2) . . ?
C20 N3 Fe1 173.7(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 112.4(3) . 6 ?
C4 C5 C6 124.7(3) . 6 ?
N2 C6 C5 115.1(3) . 6 ?
N2 C6 C7 124.2(3) . . ?
C5 C6 C7 120.7(3) 6 . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 C12 119.3(3) . . ?
C12 C7 C6 119.6(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N2 120.6(3) . . ?
C18 C13 N2 120.4(3) . . ?
C18 C13 C14 118.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 117.4(3) . . ?
C15 C16 C19 121.3(3) . . ?
C17 C16 C19 121.3(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.1(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
Fe1 N1 C1 C2 178.7(3) . . . . ?
Fe1 N1 C5 C4 -179.7(3) . . . . ?
Fe1 N1 C5 C6 -1.2(4) . . . 6 ?
Fe1 N2 C6 C5 2.1(4) . . . 6 ?
Fe1 N2 C6 C7 179.6(3) . . . . ?
Fe1 N2 C13 C14 103.4(3) . . . . ?
Fe1 N2 C13 C18 -71.2(4) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
N2 C6 C7 C8 113.3(4) . . . . ?
N2 C6 C7 C12 -68.5(5) . . . . ?
N2 C13 C14 C15 -172.1(3) . . . . ?
N2 C13 C18 C17 173.6(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 N1 C5 C6 179.1(3) . . . 6 ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . 6 ?
C5 N1 C1 C2 -1.6(5) . . . . ?
C5 C6 C7 C8 -69.3(5) 6 . . . ?
C5 C6 C7 C12 108.8(4) 6 . . . ?
C6 N2 C13 C14 -71.5(4) . . . . ?
C6 N2 C13 C18 113.9(4) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C6 C7 C12 C11 -179.1(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
C13 N2 C6 C5 177.4(3) . . . 6 ?
C13 N2 C6 C7 -5.1(5) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C14 C15 C16 C19 -179.8(3) . . . . ?
C15 C16 C17 C18 1.9(5) . . . . ?
C16 C17 C18 C13 -1.2(6) . . . . ?
C18 C13 C14 C15 2.6(5) . . . . ?
C19 C16 C17 C18 -178.6(4) . . . . ?

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

data_sample2324colling250k-final
_database_code_depnum_ccdc_archive 'CCDC 1979622'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H32 Fe N6 S2)'
_chemical_formula_sum            'C80 H64 Fe2 N12 S4'
_chemical_formula_weight         1433.37
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.5254(7)
_cell_length_b                   17.5254(7)
_cell_length_c                   12.2143(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3751.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8353.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6227
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            76647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.643
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2492
_reflns_number_total             4160
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(9)
_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     223
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0502
_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)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.40538(3) 0.40538(3) 0.0000 0.0324(2) Uani 1 2 d S T P . .
S1 S 0.39718(8) 0.67011(7) -0.07563(13) 0.0732(5) Uani 1 1 d . . . . .
N1 N 0.38304(16) 0.41950(16) 0.1558(2) 0.0320(8) Uani 1 1 d . . . . .
N2 N 0.40542(16) 0.29387(16) 0.0058(3) 0.0327(7) Uani 1 1 d . . . . .
N3 N 0.40496(19) 0.51598(18) -0.0217(3) 0.0413(9) Uani 1 1 d . . . . .
C1 C 0.3085(2) 0.4207(2) 0.1822(3) 0.0376(11) Uani 1 1 d . . . . .
C2 C 0.2832(2) 0.4306(3) 0.2870(3) 0.0546(13) Uani 1 1 d . . . . .
H2 H 0.2312 0.4308 0.3023 0.066 Uiso 1 1 calc R . . . .
C3 C 0.3356(3) 0.4403(3) 0.3696(4) 0.0647(15) Uani 1 1 d . . . . .
H3 H 0.3196 0.4476 0.4414 0.078 Uiso 1 1 calc R . . . .
C4 C 0.4109(3) 0.4391(2) 0.3447(4) 0.0587(13) Uani 1 1 d . . . . .
H4 H 0.4473 0.4458 0.3993 0.070 Uiso 1 1 calc R . . . .
C5 C 0.4331(2) 0.4277(2) 0.2371(3) 0.0465(11) Uani 1 1 d . . . . .
H5 H 0.4850 0.4256 0.2210 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4123(2) 0.2585(2) -0.0869(3) 0.0333(10) Uani 1 1 d . . . . .
C7 C 0.4139(2) 0.1741(2) -0.0991(3) 0.0365(10) Uani 1 1 d . . . . .
C8 C 0.4760(3) 0.1334(3) -0.0634(3) 0.0467(12) Uani 1 1 d . . . . .
H8 H 0.5167 0.1586 -0.0307 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4783(3) 0.0550(3) -0.0761(4) 0.0593(14) Uani 1 1 d . . . . .
H9 H 0.5208 0.0279 -0.0524 0.071 Uiso 1 1 calc R . . . .
C10 C 0.4183(3) 0.0171(3) -0.1232(4) 0.0593(14) Uani 1 1 d . . . . .
H10 H 0.4193 -0.0358 -0.1296 0.071 Uiso 1 1 calc R . . . .
C11 C 0.3574(3) 0.0574(3) -0.1605(4) 0.0586(14) Uani 1 1 d . . . . .
H11 H 0.3173 0.0319 -0.1944 0.070 Uiso 1 1 calc R . . . .
C12 C 0.3544(3) 0.1360(2) -0.1485(4) 0.0500(12) Uani 1 1 d . . . . .
H12 H 0.3123 0.1630 -0.1738 0.060 Uiso 1 1 calc R . . . .
C13 C 0.3940(2) 0.2526(2) 0.1047(3) 0.0339(10) Uani 1 1 d . . . . .
C14 C 0.3241(2) 0.2193(2) 0.1285(3) 0.0424(11) Uani 1 1 d . . . . .
H14 H 0.2856 0.2188 0.0762 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3118(3) 0.1869(2) 0.2305(4) 0.0517(12) Uani 1 1 d . . . . .
H15 H 0.2644 0.1655 0.2457 0.062 Uiso 1 1 calc R . . . .
C16 C 0.3673(3) 0.1851(2) 0.3096(4) 0.0544(13) Uani 1 1 d . . . . .
C17 C 0.4369(3) 0.2162(3) 0.2834(4) 0.0550(14) Uani 1 1 d . . . . .
H17 H 0.4759 0.2146 0.3349 0.066 Uiso 1 1 calc R . . . .
C18 C 0.4508(2) 0.2498(2) 0.1832(4) 0.0496(12) Uani 1 1 d . . . . .
H18 H 0.4985 0.2706 0.1684 0.059 Uiso 1 1 calc R . . . .
C19 C 0.3525(3) 0.1499(3) 0.4210(4) 0.0896(19) Uani 1 1 d . . . . .
H19A H 0.2985 0.1482 0.4344 0.134 Uiso 1 1 calc GR . . . .
H19B H 0.3767 0.1801 0.4765 0.134 Uiso 1 1 calc GR . . . .
H19C H 0.3729 0.0990 0.4227 0.134 Uiso 1 1 calc GR . . . .
C20 C 0.4010(2) 0.5803(2) -0.0427(3) 0.0415(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.958(3) . ?
Fe1 N1 1.959(3) 6 ?
Fe1 N2 1.956(3) . ?
Fe1 N2 1.956(3) 6 ?
Fe1 N3 1.956(3) 6 ?
Fe1 N3 1.956(3) . ?
S1 C20 1.627(4) . ?
N1 C1 1.346(4) . ?
N1 C5 1.334(4) . ?
N2 C6 1.296(4) . ?
N2 C13 1.422(5) . ?
N3 C20 1.158(4) . ?
C1 C2 1.366(5) . ?
C1 C6 1.464(5) 6 ?
C2 H2 0.9300 . ?
C2 C3 1.375(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9300 . ?
C6 C1 1.464(5) 6 ?
C6 C7 1.488(5) . ?
C7 C8 1.373(6) . ?
C7 C12 1.376(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 C18 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 C17 1.374(6) . ?
C16 C19 1.517(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N1 Fe1 N1 174.04(18) . 6 ?
N2 Fe1 N1 95.23(13) 6 6 ?
N2 Fe1 N1 95.23(13) . . ?
N2 Fe1 N1 80.52(13) . 6 ?
N2 Fe1 N1 80.52(13) 6 . ?
N2 Fe1 N2 90.12(17) . 6 ?
N2 Fe1 N3 89.48(13) 6 . ?
N2 Fe1 N3 174.30(13) . . ?
N2 Fe1 N3 89.48(13) . 6 ?
N2 Fe1 N3 174.30(13) 6 6 ?
N3 Fe1 N1 90.31(13) 6 6 ?
N3 Fe1 N1 90.31(13) . . ?
N3 Fe1 N1 93.85(12) . 6 ?
N3 Fe1 N1 93.85(12) 6 . ?
N3 Fe1 N3 91.5(2) 6 . ?
C1 N1 Fe1 115.4(2) . . ?
C5 N1 Fe1 127.3(3) . . ?
C5 N1 C1 117.3(3) . . ?
C6 N2 Fe1 116.5(3) . . ?
C6 N2 C13 120.8(3) . . ?
C13 N2 Fe1 122.6(2) . . ?
C20 N3 Fe1 174.0(3) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 C6 112.8(3) . 6 ?
C2 C1 C6 124.3(4) . 6 ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C1 114.7(3) . 6 ?
N2 C6 C7 124.3(3) . . ?
C1 C6 C7 120.9(3) 6 . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 C12 119.2(4) . . ?
C12 C7 C6 120.8(4) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 119.9(5) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 N2 121.1(3) . . ?
C18 C13 N2 120.3(4) . . ?
C18 C13 C14 118.4(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 117.1(4) . . ?
C15 C16 C19 121.4(4) . . ?
C17 C16 C19 121.5(4) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.2(4) . . ?

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 N1 C1 C2 -179.5(4) . . . . ?
Fe1 N1 C1 C6 -0.9(4) . . . 6 ?
Fe1 N1 C5 C4 178.5(3) . . . . ?
Fe1 N2 C6 C1 1.3(5) . . . 6 ?
Fe1 N2 C6 C7 179.7(3) . . . . ?
Fe1 N2 C13 C14 101.9(4) . . . . ?
Fe1 N2 C13 C18 -73.1(4) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
N2 C6 C7 C8 -70.6(5) . . . . ?
N2 C6 C7 C12 111.1(5) . . . . ?
N2 C13 C14 C15 -172.8(4) . . . . ?
N2 C13 C18 C17 173.6(4) . . . . ?
C1 N1 C5 C4 -1.7(6) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C6 C7 C8 107.7(5) 6 . . . ?
C1 C6 C7 C12 -70.6(5) 6 . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 N1 1.6(7) . . . . ?
C5 N1 C1 C2 0.7(6) . . . . ?
C5 N1 C1 C6 179.3(3) . . . 6 ?
C6 N2 C13 C14 -74.2(5) . . . . ?
C6 N2 C13 C18 110.8(4) . . . . ?
C6 C1 C2 C3 -178.0(4) 6 . . . ?
C6 C7 C8 C9 -179.0(4) . . . . ?
C6 C7 C12 C11 179.1(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C7 C12 C11 0.8(7) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
C10 C11 C12 C7 0.5(7) . . . . ?
C12 C7 C8 C9 -0.7(7) . . . . ?
C13 N2 C6 C1 177.7(3) . . . 6 ?
C13 N2 C6 C7 -4.0(6) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C13 C18 C17 -1.6(6) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C14 C15 C16 C19 179.5(4) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C16 C17 C18 C13 -0.4(7) . . . . ?
C18 C13 C14 C15 2.3(6) . . . . ?
C19 C16 C17 C18 -178.7(5) . . . . ?

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

data_askb400_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979604'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-24 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H26 Cl2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Cl4 Fe2 N12 S4'
_chemical_formula_weight         1515.03
_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'
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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6740(7)
_cell_length_b                   17.6740(7)
_cell_length_c                   12.5284(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3913.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8782.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6546
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            81266
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      398.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2602
_reflns_number_total             4005
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 883 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.049
_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)+(0.0530P)²+2.2474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.061) H2(0.077) H3(0.082) H4(0.07) H8(0.073) H9(0.091)
 H10(0.09) H11(0.087) H12(0.074) H14(0.068) H15(0.078) H17(0.071) H18(0.059)
 Fixed X: H1(0.484739) H2(0.447439) H3(0.31967) H4(0.23198) H8(0.162821)
 H9(0.03278) H10(-0.03135) H11(0.03292) H12(0.16279) H14(0.26809) H15(0.21021)
 H17(0.1734) H18(0.22841)
 Fixed Y: H1(0.42205) H2(0.436568) H3(0.439528) H4(0.4297) H8(0.522381)
 H9(0.52702) H10(0.42599) H11(0.32227) H12(0.316429) H14(0.50787) H15(0.49229)
 H17(0.274488) H18(0.289669)
 Fixed Z: Fe1(0.5) H1(0.276039) H2(0.097301) H3(0.05576) H4(0.19683)
 H8(0.464729) H9(0.443589) H10(0.37359) H11(0.3127) H12(0.33168) H14(0.65691)
 H15(0.82569) H17(0.760241) H18(0.58906)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =  -0, Ralpha = 0.090
;
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 0.41363(5) 0.41363(5) 0.5000 0.0740(4) Uani 1 2 d S T P . .
Cl1 Cl 0.14922(18) 0.3722(2) 0.92422(17) 0.1731(13) Uani 1 1 d . . . . .
S1 S 0.67733(16) 0.38990(18) 0.4317(3) 0.1854(16) Uani 1 1 d . . . . .
N1 N 0.3818(2) 0.4205(3) 0.3380(3) 0.0712(12) Uani 1 1 d . . . . .
N2 N 0.2924(2) 0.4109(2) 0.5021(3) 0.0616(9) Uani 1 1 d . . . . .
N3 N 0.5269(3) 0.4106(3) 0.4696(5) 0.0986(16) Uani 1 1 d . . . . .
C1 C 0.4290(3) 0.4257(4) 0.2556(5) 0.0874(16) Uani 1 1 d . . . . .
H1 H 0.4847 0.4220 0.2760 0.061 Uiso 1 1 d . . . . .
C2 C 0.4052(4) 0.4326(5) 0.1524(5) 0.117(3) Uani 1 1 d . . . . .
H2 H 0.4474 0.4366 0.0973 0.077 Uiso 1 1 d . . . . .
C3 C 0.3312(5) 0.4348(6) 0.1317(5) 0.129(3) Uani 1 1 d . . . . .
H3 H 0.3197 0.4395 0.0558 0.082 Uiso 1 1 d . . . . .
C4 C 0.2805(4) 0.4289(5) 0.2156(5) 0.110(3) Uani 1 1 d . . . . .
H4 H 0.2320 0.4297 0.1968 0.070 Uiso 1 1 d . . . . .
C5 C 0.3078(3) 0.4214(3) 0.3173(4) 0.0696(14) Uani 1 1 d . . . . .
C6 C 0.2580(3) 0.4161(3) 0.4124(4) 0.0639(12) Uani 1 1 d . . . . .
C7 C 0.1740(3) 0.4186(4) 0.3990(4) 0.0708(14) Uani 1 1 d . . . . .
C8 C 0.1350(4) 0.4817(4) 0.4278(6) 0.0923(19) Uani 1 1 d . . . . .
H8 H 0.1628 0.5224 0.4647 0.073 Uiso 1 1 d . . . . .
C9 C 0.0570(5) 0.4845(6) 0.4141(7) 0.116(3) Uani 1 1 d . . . . .
H9 H 0.0328 0.5270 0.4436 0.091 Uiso 1 1 d . . . . .
C10 C 0.0207(4) 0.4228(6) 0.3724(7) 0.112(3) Uani 1 1 d . . . . .
H10 H -0.0314 0.4260 0.3736 0.090 Uiso 1 1 d . . . . .
C11 C 0.0583(5) 0.3625(5) 0.3423(7) 0.112(3) Uani 1 1 d . . . . .
H11 H 0.0329 0.3223 0.3127 0.087 Uiso 1 1 d . . . . .
C12 C 0.1360(4) 0.3590(4) 0.3555(6) 0.097(2) Uani 1 1 d . . . . .
H12 H 0.1628 0.3164 0.3317 0.074 Uiso 1 1 d . . . . .
C13 C 0.2510(3) 0.4034(3) 0.6001(4) 0.0666(13) Uani 1 1 d . . . . .
C14 C 0.2461(4) 0.4621(4) 0.6696(5) 0.0913(19) Uani 1 1 d . . . . .
H14 H 0.2681 0.5079 0.6569 0.068 Uiso 1 1 d . . . . .
C15 C 0.2145(5) 0.4533(5) 0.7694(6) 0.104(2) Uani 1 1 d . . . . .
H15 H 0.2102 0.4923 0.8257 0.078 Uiso 1 1 d . . . . .
C16 C 0.1877(4) 0.3841(5) 0.7987(5) 0.099(2) Uani 1 1 d . . . . .
C17 C 0.1919(4) 0.3244(4) 0.7305(6) 0.0944(19) Uani 1 1 d . . . . .
H17 H 0.1734 0.2745 0.7602 0.071 Uiso 1 1 d . . . . .
C18 C 0.2235(4) 0.3345(3) 0.6309(5) 0.0797(16) Uani 1 1 d . . . . .
H18 H 0.2284 0.2897 0.5891 0.059 Uiso 1 1 d . . . . .
C19 C 0.5892(4) 0.4009(3) 0.4547(6) 0.0950(19) 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 N1 2.109(4) 6_556 ?
Fe1 N1 2.109(4) . ?
Fe1 N2 2.144(4) . ?
Fe1 N2 2.144(4) 6_556 ?
Fe1 N3 2.039(6) 6_556 ?
Fe1 N3 2.039(6) . ?
Cl1 C16 1.726(6) . ?
S1 C19 1.595(8) . ?
N1 C1 1.330(7) . ?
N1 C5 1.335(7) . ?
N2 C6 1.281(6) . ?
N2 C13 1.435(6) . ?
N3 C19 1.130(8) . ?
C1 C2 1.364(9) . ?
C2 C3 1.334(10) . ?
C3 C4 1.385(9) . ?
C4 C5 1.370(8) . ?
C5 C6 1.484(7) . ?
C6 C7 1.494(7) . ?
C7 C8 1.360(9) . ?
C7 C12 1.364(9) . ?
C8 C9 1.390(10) . ?
C9 C10 1.369(11) . ?
C10 C11 1.312(11) . ?
C11 C12 1.385(10) . ?
C13 C14 1.357(8) . ?
C13 C18 1.367(8) . ?
C14 C15 1.379(9) . ?
C15 C16 1.362(10) . ?
C16 C17 1.360(9) . ?
C17 C18 1.378(8) . ?

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
N1 Fe1 N1 163.0(2) 6_556 . ?
N1 Fe1 N2 92.29(17) . 6_556 ?
N1 Fe1 N2 75.33(16) . . ?
N1 Fe1 N2 75.33(16) 6_556 6_556 ?
N1 Fe1 N2 92.29(17) 6_556 . ?
N2 Fe1 N2 87.5(2) 6_556 . ?
N3 Fe1 N1 96.7(2) . 6_556 ?
N3 Fe1 N1 94.8(2) . . ?
N3 Fe1 N1 96.7(2) 6_556 . ?
N3 Fe1 N1 94.8(2) 6_556 6_556 ?
N3 Fe1 N2 89.6(2) 6_556 . ?
N3 Fe1 N2 169.6(2) 6_556 6_556 ?
N3 Fe1 N2 89.6(2) . 6_556 ?
N3 Fe1 N2 169.6(2) . . ?
N3 Fe1 N3 94.9(3) . 6_556 ?
C1 N1 Fe1 125.8(4) . . ?
C1 N1 C5 117.6(5) . . ?
C5 N1 Fe1 116.7(3) . . ?
C6 N2 Fe1 117.5(3) . . ?
C6 N2 C13 121.0(4) . . ?
C13 N2 Fe1 121.4(3) . . ?
C19 N3 Fe1 172.7(6) . . ?
N1 C1 C2 123.3(6) . . ?
C3 C2 C1 119.3(6) . . ?
C2 C3 C4 119.0(6) . . ?
C5 C4 C3 119.0(6) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 123.0(5) . . ?
N2 C6 C5 115.3(5) . . ?
N2 C6 C7 124.9(5) . . ?
C5 C6 C7 119.8(4) . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 C12 119.3(6) . . ?
C12 C7 C6 120.8(6) . . ?
C7 C8 C9 119.9(7) . . ?
C10 C9 C8 119.0(7) . . ?
C11 C10 C9 121.3(7) . . ?
C10 C11 C12 120.3(8) . . ?
C7 C12 C11 120.2(7) . . ?
C14 C13 N2 120.7(5) . . ?
C14 C13 C18 118.5(5) . . ?
C18 C13 N2 120.4(5) . . ?
C13 C14 C15 121.4(6) . . ?
C16 C15 C14 119.1(6) . . ?
C15 C16 Cl1 119.4(6) . . ?
C17 C16 Cl1 120.0(6) . . ?
C17 C16 C15 120.6(6) . . ?
C16 C17 C18 119.4(6) . . ?
C13 C18 C17 121.0(6) . . ?
N3 C19 S1 178.1(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 N1 C1 C2 -177.7(6) . . . . ?
Fe1 N1 C5 C4 177.2(6) . . . . ?
Fe1 N1 C5 C6 -1.0(6) . . . . ?
Fe1 N2 C6 C5 1.5(6) . . . . ?
Fe1 N2 C6 C7 -177.2(4) . . . . ?
Fe1 N2 C13 C14 73.3(7) . . . . ?
Fe1 N2 C13 C18 -99.0(5) . . . . ?
Cl1 C16 C17 C18 -179.3(6) . . . . ?
N1 C1 C2 C3 0.5(13) . . . . ?
N1 C5 C6 N2 -0.3(7) . . . . ?
N1 C5 C6 C7 178.4(5) . . . . ?
N2 C6 C7 C8 72.1(8) . . . . ?
N2 C6 C7 C12 -109.7(7) . . . . ?
N2 C13 C14 C15 -172.2(6) . . . . ?
N2 C13 C18 C17 172.0(6) . . . . ?
C1 N1 C5 C4 -1.3(9) . . . . ?
C1 N1 C5 C6 -179.5(5) . . . . ?
C1 C2 C3 C4 -1.0(15) . . . . ?
C2 C3 C4 C5 0.4(15) . . . . ?
C3 C4 C5 N1 0.8(13) . . . . ?
C3 C4 C5 C6 178.9(7) . . . . ?
C4 C5 C6 N2 -178.5(7) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C5 N1 C1 C2 0.7(10) . . . . ?
C5 C6 C7 C8 -106.5(7) . . . . ?
C5 C6 C7 C12 71.7(7) . . . . ?
C6 N2 C13 C14 -107.0(7) . . . . ?
C6 N2 C13 C18 80.7(7) . . . . ?
C6 C7 C8 C9 179.2(7) . . . . ?
C6 C7 C12 C11 -179.2(6) . . . . ?
C7 C8 C9 C10 0.6(13) . . . . ?
C8 C7 C12 C11 -1.0(10) . . . . ?
C8 C9 C10 C11 -2.2(14) . . . . ?
C9 C10 C11 C12 2.3(14) . . . . ?
C10 C11 C12 C7 -0.6(13) . . . . ?
C12 C7 C8 C9 1.0(11) . . . . ?
C13 N2 C6 C5 -178.3(5) . . . . ?
C13 N2 C6 C7 3.0(8) . . . . ?
C13 C14 C15 C16 0.1(12) . . . . ?
C14 C13 C18 C17 -0.4(10) . . . . ?
C14 C15 C16 Cl1 179.0(6) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C16 C17 C18 C13 0.4(10) . . . . ?
C18 C13 C14 C15 0.2(11) . . . . ?

_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_sample1324400kfinal
_database_code_depnum_ccdc_archive 'CCDC 1979620'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Fe N6 S2'
_chemical_formula_sum            'C40 H32 Fe N6 S2'
_chemical_formula_weight         716.68
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6961(5)
_cell_length_b                   17.6961(5)
_cell_length_c                   12.5406(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3927.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.7458
_shelx_estimated_absorpt_T_min   0.6677
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6677
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            101704
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      400(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2131
_reflns_number_total             4022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.011
_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)+(0.0530P)²+0.0831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C10(H10), C1(H1), C14(H14), C18(H18), C9(H9), C4(H4),
 C12(H12), C11(H11), C2(H2), C3(H3), C8(H8)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.41119(4) 0.41119(4) 0.5000 0.0764(3) Uani 1 2 d S T P . .
S1 S 0.39691(13) 0.67461(10) 0.4176(2) 0.1588(9) Uani 1 1 d . . . . .
N2 N 0.29001(18) 0.4071(2) 0.4987(3) 0.0691(9) Uani 1 1 d . . . . .
N1 N 0.4205(2) 0.3801(2) 0.3386(3) 0.0735(10) Uani 1 1 d . . . . .
N3 N 0.4081(3) 0.5246(3) 0.4686(4) 0.0999(13) Uani 1 1 d . . . . .
C16 C 0.1853(3) 0.3676(4) 0.2025(4) 0.1057(19) Uani 1 1 d . . . . .
C19 C 0.1527(4) 0.3507(5) 0.0922(5) 0.171(3) Uani 1 1 d . . . . .
H19A H 0.1913 0.3289 0.0480 0.256 Uiso 1 1 calc GR . . . .
H19B H 0.1350 0.3967 0.0603 0.256 Uiso 1 1 calc GR . . . .
H19C H 0.1114 0.3158 0.0989 0.256 Uiso 1 1 calc GR . . . .
C15 C 0.1861(3) 0.3134(3) 0.2798(5) 0.1008(17) Uani 1 1 d . . . . .
H15 H 0.1657 0.2661 0.2650 0.121 Uiso 1 1 calc R . . . .
C17 C 0.2153(4) 0.4361(4) 0.2278(5) 0.113(2) Uani 1 1 d . . . . .
H17 H 0.2134 0.4748 0.1777 0.136 Uiso 1 1 calc R . . . .
C20 C 0.4026(3) 0.5865(3) 0.4487(4) 0.0902(14) Uani 1 1 d . . . . .
C10 C 0.0193(4) 0.4194(5) 0.6318(6) 0.118(2) Uani 1 1 d . . . . .
H10 H -0.0329 0.4210 0.6398 0.142 Uiso 1 1 calc R . . . .
C7 C 0.1731(3) 0.4146(3) 0.6040(3) 0.0721(12) Uani 1 1 d . . . . .
C13 C 0.2482(2) 0.3952(3) 0.4031(4) 0.0698(12) Uani 1 1 d . . . . .
C6 C 0.2562(2) 0.4131(3) 0.5887(4) 0.0694(11) Uani 1 1 d . . . . .
C5 C 0.4218(3) 0.3064(3) 0.3170(3) 0.0746(12) Uani 1 1 d . . . . .
C1 C 0.4280(3) 0.4283(3) 0.2573(4) 0.0957(15) Uani 1 1 d . . . . .
H1 H 0.4258 0.4799 0.2710 0.115 Uiso 1 1 calc R . . . .
C14 C 0.2169(3) 0.3268(3) 0.3802(4) 0.0871(14) Uani 1 1 d . . . . .
H14 H 0.2160 0.2890 0.4317 0.105 Uiso 1 1 calc R . . . .
C18 C 0.2484(3) 0.4502(3) 0.3254(4) 0.0951(17) Uani 1 1 d . . . . .
H18 H 0.2709 0.4967 0.3387 0.114 Uiso 1 1 calc R . . . .
C9 C 0.0583(4) 0.3592(4) 0.6645(6) 0.118(2) Uani 1 1 d . . . . .
H9 H 0.0329 0.3192 0.6968 0.142 Uiso 1 1 calc R . . . .
C4 C 0.4318(4) 0.2797(3) 0.2164(4) 0.118(2) Uani 1 1 d . . . . .
H4 H 0.4323 0.2280 0.2036 0.142 Uiso 1 1 calc R . . . .
C12 C 0.1329(3) 0.4751(3) 0.5727(4) 0.0936(16) Uani 1 1 d . . . . .
H12 H 0.1574 0.5158 0.5409 0.112 Uiso 1 1 calc R . . . .
C11 C 0.0560(5) 0.4774(5) 0.5875(5) 0.123(2) Uani 1 1 d . . . . .
H11 H 0.0291 0.5200 0.5664 0.148 Uiso 1 1 calc R . . . .
C2 C 0.4389(4) 0.4045(3) 0.1541(4) 0.125(2) Uani 1 1 d . . . . .
H2 H 0.4446 0.4391 0.0989 0.151 Uiso 1 1 calc R . . . .
C3 C 0.4410(5) 0.3293(4) 0.1350(5) 0.147(3) Uani 1 1 d . . . . .
H3 H 0.4487 0.3116 0.0660 0.177 Uiso 1 1 calc R . . . .
C8 C 0.1359(3) 0.3551(3) 0.6510(5) 0.1024(18) Uani 1 1 d . . . . .
H8 H 0.1624 0.3127 0.6735 0.123 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.146(3) . ?
Fe1 N2 2.146(3) 6_556 ?
Fe1 N1 2.104(3) 6_556 ?
Fe1 N1 2.104(3) . ?
Fe1 N3 2.047(5) . ?
Fe1 N3 2.047(5) 6_556 ?
S1 C20 1.610(6) . ?
N2 C13 1.424(5) . ?
N2 C6 1.283(5) . ?
N1 C5 1.332(5) . ?
N1 C1 1.338(5) . ?
N3 C20 1.127(6) . ?
C16 C19 1.529(7) . ?
C16 C15 1.364(7) . ?
C16 C17 1.361(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.392(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.335(8) . ?
C10 C11 1.335(9) . ?
C7 C6 1.482(6) . ?
C7 C12 1.345(7) . ?
C7 C8 1.375(7) . ?
C13 C14 1.363(6) . ?
C13 C18 1.376(6) . ?
C6 C5 1.487(6) 6_556 ?
C5 C6 1.487(6) 6_556 ?
C5 C4 1.358(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(7) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.357(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(8) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.352(7) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 86.16(19) . 6_556 ?
N1 Fe1 N2 75.42(14) . 6_556 ?
N1 Fe1 N2 75.43(14) 6_556 . ?
N1 Fe1 N2 93.56(14) 6_556 6_556 ?
N1 Fe1 N2 93.56(14) . . ?
N1 Fe1 N1 165.1(2) 6_556 . ?
N3 Fe1 N2 168.79(15) 6_556 . ?
N3 Fe1 N2 90.28(18) 6_556 6_556 ?
N3 Fe1 N2 90.28(18) . . ?
N3 Fe1 N2 168.79(15) . 6_556 ?
N3 Fe1 N1 95.82(16) 6_556 . ?
N3 Fe1 N1 94.22(15) . . ?
N3 Fe1 N1 94.22(15) 6_556 6_556 ?
N3 Fe1 N1 95.83(15) . 6_556 ?
N3 Fe1 N3 95.1(3) . 6_556 ?
C13 N2 Fe1 122.0(3) . . ?
C6 N2 Fe1 117.2(3) . . ?
C6 N2 C13 120.7(4) . . ?
C5 N1 Fe1 117.0(3) . . ?
C5 N1 C1 117.9(4) . . ?
C1 N1 Fe1 125.1(3) . . ?
C20 N3 Fe1 176.2(5) . . ?
C15 C16 C19 120.6(6) . . ?
C17 C16 C19 122.2(6) . . ?
C17 C16 C15 117.2(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
N3 C20 S1 178.1(5) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(7) . . ?
C11 C10 H10 120.3 . . ?
C12 C7 C6 120.0(5) . . ?
C12 C7 C8 118.8(5) . . ?
C8 C7 C6 121.2(5) . . ?
C14 C13 N2 121.3(4) . . ?
C14 C13 C18 118.6(4) . . ?
C18 C13 N2 119.4(4) . . ?
N2 C6 C7 125.3(4) . . ?
N2 C6 C5 115.4(4) . 6_556 ?
C7 C6 C5 119.2(4) . 6_556 ?
N1 C5 C6 114.9(4) . 6_556 ?
N1 C5 C4 122.1(4) . . ?
C4 C5 C6 123.0(4) . 6_556 ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 120.0(5) . . ?
C13 C18 H18 120.0 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(7) . . ?
C8 C9 H9 119.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.9 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?

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 N2 C13 C14 103.0(4) . . . . ?
Fe1 N2 C13 C18 -67.6(5) . . . . ?
Fe1 N2 C6 C7 177.5(4) . . . . ?
Fe1 N2 C6 C5 -0.2(5) . . . 6_556 ?
Fe1 N1 C5 C6 2.5(5) . . . 6_556 ?
Fe1 N1 C5 C4 -176.3(5) . . . . ?
Fe1 N1 C1 C2 175.6(4) . . . . ?
N2 C13 C14 C15 -170.4(5) . . . . ?
N2 C13 C18 C17 172.8(5) . . . . ?
N1 C5 C4 C3 0.2(10) . . . . ?
N1 C1 C2 C3 0.9(10) . . . . ?
C16 C15 C14 C13 -1.0(8) . . . . ?
C16 C17 C18 C13 -3.6(9) . . . . ?
C19 C16 C15 C14 178.6(6) . . . . ?
C19 C16 C17 C18 -176.3(6) . . . . ?
C15 C16 C17 C18 2.8(9) . . . . ?
C17 C16 C15 C14 -0.5(9) . . . . ?
C10 C9 C8 C7 0.5(10) . . . . ?
C7 C12 C11 C10 -0.9(10) . . . . ?
C13 N2 C6 C7 -5.0(7) . . . . ?
C13 N2 C6 C5 177.3(4) . . . 6_556 ?
C6 N2 C13 C14 -74.4(6) . . . . ?
C6 N2 C13 C18 115.0(5) . . . . ?
C6 C7 C12 C11 -179.3(5) . . . . ?
C6 C7 C8 C9 179.5(5) . . . . ?
C6 C5 C4 C3 -178.6(6) 6_556 . . . ?
C5 N1 C1 C2 -1.7(7) . . . . ?
C5 C4 C3 C2 -1.1(12) . . . . ?
C1 N1 C5 C6 -180.0(4) . . . 6_556 ?
C1 N1 C5 C4 1.2(8) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C14 C13 C18 C17 2.0(8) . . . . ?
C18 C13 C14 C15 0.3(7) . . . . ?
C9 C10 C11 C12 1.6(11) . . . . ?
C12 C7 C6 N2 -70.7(7) . . . . ?
C12 C7 C6 C5 107.0(5) . . . 6_556 ?
C12 C7 C8 C9 0.2(8) . . . . ?
C11 C10 C9 C8 -1.5(11) . . . . ?
C8 C7 C6 N2 110.1(6) . . . . ?
C8 C7 C6 C5 -72.3(6) . . . 6_556 ?
C8 C7 C12 C11 0.0(9) . . . . ?

_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_327400br_0m
_database_code_depnum_ccdc_archive 'CCDC 1979609'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H26 Br2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Br2 Fe N6 S2'
_chemical_formula_weight         846.44
_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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.7629(19)
_cell_length_b                   17.7629(19)
_cell_length_c                   12.4907(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3941.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.6159.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.4590
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            96245
_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         25.350
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      400.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                50335
_reflns_number_total             96245
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         96245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.111
_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)+1.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1
 0
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C2(H2), C9(H9), C3(H3), C11(H11), C8(H8), C14(H14), C15(H15),
 C18(H18), C17(H17), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =  -1, Ralpha = 0.063
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.35597(13) 0.15169(12) 0.93805(12) 0.1713(10) Uani 1 1 d . . . . .
Fe1 Fe 0.41379(10) 0.41379(10) 0.5000 0.0729(8) Uani 1 2 d S T P . .
S1 S 0.3934(3) 0.6764(3) 0.4268(5) 0.176(2) Uani 1 1 d . . . . .
N2 N 0.4095(5) 0.2923(5) 0.5037(10) 0.064(3) Uani 1 1 d . . . . .
N1 N 0.4227(5) 0.3813(7) 0.3382(8) 0.069(3) Uani 1 1 d . . . . .
N3 N 0.4098(8) 0.5254(6) 0.4674(10) 0.098(4) Uani 1 1 d . . . . .
C1 C 0.4282(6) 0.4276(7) 0.2567(13) 0.088(4) Uani 1 1 d . . . . .
H1 H 0.4266 0.4791 0.2698 0.105 Uiso 1 1 calc R . . . .
C19 C 0.4021(8) 0.5861(9) 0.4516(11) 0.083(5) Uani 1 1 d . . . . .
C4 C 0.4314(8) 0.2798(7) 0.2158(12) 0.108(5) Uani 1 1 d . . . . .
H4 H 0.4322 0.2281 0.2040 0.129 Uiso 1 1 calc R . . . .
C2 C 0.4363(9) 0.4032(10) 0.1518(12) 0.125(6) Uani 1 1 d . . . . .
H2 H 0.4402 0.4380 0.0964 0.150 Uiso 1 1 calc R . . . .
C9 C 0.3635(12) 0.0562(15) 0.3410(13) 0.110(6) Uani 1 1 d . . . . .
H9 H 0.3240 0.0306 0.3083 0.132 Uiso 1 1 calc R . . . .
C3 C 0.4385(10) 0.3295(10) 0.1308(11) 0.134(7) Uani 1 1 d . . . . .
H3 H 0.4446 0.3121 0.0612 0.161 Uiso 1 1 calc R . . . .
C16 C 0.3737(12) 0.1908(7) 0.8010(10) 0.090(5) Uani 1 1 d . . . . .
C11 C 0.4819(12) 0.0578(15) 0.4201(13) 0.125(7) Uani 1 1 d . . . . .
H11 H 0.5244 0.0312 0.4415 0.151 Uiso 1 1 calc R . . . .
C8 C 0.3601(10) 0.1358(12) 0.3543(11) 0.096(4) Uani 1 1 d . . . . .
H8 H 0.3180 0.1620 0.3306 0.115 Uiso 1 1 calc R . . . .
C7 C 0.4178(12) 0.1738(8) 0.4011(11) 0.069(4) Uani 1 1 d . . . . .
C14 C 0.3305(9) 0.2224(7) 0.6265(12) 0.086(4) Uani 1 1 d . . . . .
H14 H 0.2925 0.2216 0.5752 0.103 Uiso 1 1 calc R . . . .
C13 C 0.3994(9) 0.2524(7) 0.6003(11) 0.064(4) Uani 1 1 d . . . . .
C6 C 0.4161(6) 0.2578(8) 0.4139(11) 0.063(4) Uani 1 1 d . . . . .
C15 C 0.3162(8) 0.1933(7) 0.7280(14) 0.090(4) Uani 1 1 d . . . . .
H15 H 0.2685 0.1759 0.7459 0.109 Uiso 1 1 calc R . . . .
C18 C 0.4551(8) 0.2495(7) 0.6760(13) 0.088(4) Uani 1 1 d . . . . .
H18 H 0.5024 0.2690 0.6599 0.105 Uiso 1 1 calc R . . . .
C17 C 0.4427(9) 0.2183(8) 0.7760(12) 0.100(5) Uani 1 1 d . . . . .
H17 H 0.4815 0.2162 0.8258 0.120 Uiso 1 1 calc R . . . .
C10 C 0.4215(16) 0.0200(11) 0.3747(16) 0.115(7) Uani 1 1 d . . . . .
H10 H 0.4231 -0.0322 0.3685 0.138 Uiso 1 1 calc R . . . .
C12 C 0.4789(10) 0.1350(13) 0.4338(10) 0.086(4) Uani 1 1 d . . . . .
H12 H 0.5191 0.1602 0.4654 0.104 Uiso 1 1 calc R . . . .
C5 C 0.4231(7) 0.3080(9) 0.3187(11) 0.067(4) 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
Br1 C16 1.874(12) . ?
Fe1 N2 2.161(9) . ?
Fe1 N2 2.161(9) 6_556 ?
Fe1 N1 2.108(10) . ?
Fe1 N1 2.108(10) 6_556 ?
Fe1 N3 2.026(11) . ?
Fe1 N3 2.026(11) 6_556 ?
S1 C19 1.643(15) . ?
N2 C13 1.410(13) . ?
N2 C6 1.283(12) . ?
N1 C1 1.312(12) . ?
N1 C5 1.325(12) . ?
N3 C19 1.103(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(15) . ?
C4 C5 1.387(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.425(18) . ?
C9 C10 1.286(19) . ?
C3 H3 0.9300 . ?
C16 C15 1.370(15) . ?
C16 C17 1.355(15) . ?
C11 H11 0.9300 . ?
C11 C10 1.386(19) . ?
C11 C12 1.383(18) . ?
C8 H8 0.9300 . ?
C8 C7 1.359(16) . ?
C7 C6 1.501(16) . ?
C7 C12 1.349(15) . ?
C14 H14 0.9300 . ?
C14 C13 1.375(14) . ?
C14 C15 1.392(15) . ?
C13 C18 1.370(15) . ?
C6 C5 1.492(15) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.384(15) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 86.0(5) . 6_556 ?
N1 Fe1 N2 75.5(5) 6_556 6_556 ?
N1 Fe1 N2 92.6(4) 6_556 . ?
N1 Fe1 N2 92.6(4) . 6_556 ?
N1 Fe1 N2 75.5(5) . . ?
N1 Fe1 N1 163.9(6) . 6_556 ?
N3 Fe1 N2 168.9(5) . . ?
N3 Fe1 N2 168.9(5) 6_556 6_556 ?
N3 Fe1 N2 89.7(5) 6_556 . ?
N3 Fe1 N2 89.7(5) . 6_556 ?
N3 Fe1 N1 96.3(4) . 6_556 ?
N3 Fe1 N1 94.5(5) 6_556 6_556 ?
N3 Fe1 N1 96.3(4) 6_556 . ?
N3 Fe1 N1 94.5(5) . . ?
N3 Fe1 N3 96.3(8) 6_556 . ?
C13 N2 Fe1 121.7(8) . . ?
C6 N2 Fe1 117.0(9) . . ?
C6 N2 C13 121.3(10) . . ?
C1 N1 Fe1 125.3(10) . . ?
C1 N1 C5 118.2(12) . . ?
C5 N1 Fe1 116.5(10) . . ?
C19 N3 Fe1 174.8(16) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(13) . . ?
C2 C1 H1 118.5 . . ?
N3 C19 S1 178.2(17) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(13) . . ?
C5 C4 H4 120.4 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(14) . . ?
C3 C2 H2 120.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 C4 118.1(14) . . ?
C2 C3 H3 120.9 . . ?
C15 C16 Br1 119.7(15) . . ?
C17 C16 Br1 119.7(14) . . ?
C17 C16 C15 120.5(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.7(16) . . ?
C7 C8 H8 119.6 . . ?
C8 C7 C6 121.7(19) . . ?
C12 C7 C8 118.9(14) . . ?
C12 C7 C6 119.4(19) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(13) . . ?
C15 C14 H14 119.3 . . ?
C14 C13 N2 120.7(14) . . ?
C18 C13 N2 121.2(15) . . ?
C18 C13 C14 117.7(13) . . ?
N2 C6 C7 124.7(12) . . ?
N2 C6 C5 114.8(13) . . ?
C5 C6 C7 120.5(13) . . ?
C16 C15 C14 118.9(13) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C13 C18 H18 119.3 . . ?
C13 C18 C17 121.5(13) . . ?
C17 C18 H18 119.3 . . ?
C16 C17 C18 119.8(13) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C9 C10 C11 121(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.0(16) . . ?
C7 C12 H12 120.0 . . ?
N1 C5 C4 121.7(13) . . ?
N1 C5 C6 116.1(13) . . ?
C4 C5 C6 122.1(14) . . ?

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
Br1 C16 C15 C14 -179.8(9) . . . . ?
Br1 C16 C17 C18 -177.8(10) . . . . ?
Fe1 N2 C13 C14 102.2(12) . . . . ?
Fe1 N2 C13 C18 -70.3(14) . . . . ?
Fe1 N2 C6 C7 177.3(12) . . . . ?
Fe1 N2 C6 C5 -2.1(14) . . . . ?
Fe1 N1 C1 C2 177.9(10) . . . . ?
Fe1 N1 C5 C4 -177.7(10) . . . . ?
Fe1 N1 C5 C6 0.8(14) . . . . ?
N2 C13 C18 C17 172.2(12) . . . . ?
N2 C6 C5 N1 0.9(17) . . . . ?
N2 C6 C5 C4 179.4(13) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
C1 N1 C5 C6 -179.5(11) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C9 C8 C7 C6 178.8(12) . . . . ?
C9 C8 C7 C12 1(2) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C3 C4 C5 C6 -179.2(13) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C8 C7 C6 N2 110.5(15) . . . . ?
C8 C7 C6 C5 -70.1(16) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
C7 C6 C5 N1 -178.5(13) . . . . ?
C7 C6 C5 C4 0(2) . . . . ?
C14 C13 C18 C17 -1(2) . . . . ?
C13 N2 C6 C7 -3(2) . . . . ?
C13 N2 C6 C5 177.5(12) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C13 C18 C17 C16 -1(2) . . . . ?
C6 N2 C13 C14 -77.4(16) . . . . ?
C6 N2 C13 C18 110.1(14) . . . . ?
C6 C7 C12 C11 -178.5(13) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C14 C13 N2 -169.8(11) . . . . ?
C15 C14 C13 C18 3.0(19) . . . . ?
C17 C16 C15 C14 2(2) . . . . ?
C10 C9 C8 C7 1(3) . . . . ?
C10 C11 C12 C7 -1(3) . . . . ?
C12 C11 C10 C9 3(3) . . . . ?
C12 C7 C6 N2 -71.5(17) . . . . ?
C12 C7 C6 C5 107.8(15) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
C5 C4 C3 C2 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1
2 0

####################################################################### 
# 
# 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_askb450_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979602'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H26 Cl2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Cl4 Fe2 N12 S4'
_chemical_formula_weight         1515.03
_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'
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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.7562(15)
_cell_length_b                   17.7562(15)
_cell_length_c                   12.5703(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3963.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    450(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6346
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            69464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      450.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2355
_reflns_number_total             3631
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 717 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.124
_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)+(0.0713P)²+4.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.061) H2(0.077) H3(0.082) H4(0.07) H8(0.073) H9(0.091)
 H10(0.09) H11(0.087) H12(0.074) H14(0.068) H15(0.078) H17(0.071) H18(0.059)
 Fixed X: H1(0.484739) H2(0.447439) H3(0.31967) H4(0.23198) H8(0.162821)
 H9(0.03278) H10(-0.03135) H11(0.03292) H12(0.16279) H14(0.26809) H15(0.21021)
 H17(0.1734) H18(0.22841)
 Fixed Y: H1(0.42205) H2(0.436568) H3(0.439528) H4(0.4297) H8(0.522381)
 H9(0.52702) H10(0.42599) H11(0.32227) H12(0.316429) H14(0.50787) H15(0.49229)
 H17(0.274488) H18(0.289669)
 Fixed Z: Fe1(0.5) H1(0.276039) H2(0.097301) H3(0.05576) H4(0.19683)
 H8(0.464729) H9(0.443589) H10(0.37359) H11(0.3127) H12(0.33168) H14(0.65691)
 H15(0.82569) H17(0.760241) H18(0.58906)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =  -0, Ralpha = 0.037
;
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 0.41528(7) 0.41528(7) 0.5000 0.0809(6) Uani 1 2 d S T P . .
Cl1 Cl 0.1495(3) 0.3719(3) 0.9216(3) 0.205(2) Uani 1 1 d . . . . .
S1 S 0.6774(3) 0.3893(3) 0.4281(6) 0.217(3) Uani 1 1 d . . . . .
N1 N 0.3806(4) 0.4220(4) 0.3363(5) 0.083(2) Uani 1 1 d . . . . .
N2 N 0.2914(4) 0.4117(3) 0.5014(6) 0.0716(16) Uani 1 1 d . . . . .
N3 N 0.5294(5) 0.4117(5) 0.4666(7) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.4272(5) 0.4270(6) 0.2544(8) 0.104(3) Uani 1 1 d . . . . .
H1 H 0.4847 0.4220 0.2760 0.061 Uiso 1 1 d . . . . .
C2 C 0.4031(8) 0.4331(9) 0.1518(9) 0.142(5) Uani 1 1 d . . . . .
H2 H 0.4474 0.4366 0.0973 0.077 Uiso 1 1 d . . . . .
C3 C 0.3294(9) 0.4355(10) 0.1328(9) 0.156(6) Uani 1 1 d . . . . .
H3 H 0.3197 0.4395 0.0558 0.082 Uiso 1 1 d . . . . .
C4 C 0.2804(6) 0.4283(9) 0.2163(8) 0.132(5) Uani 1 1 d . . . . .
H4 H 0.2320 0.4297 0.1968 0.070 Uiso 1 1 d . . . . .
C5 C 0.3070(5) 0.4213(5) 0.3170(7) 0.082(2) Uani 1 1 d . . . . .
C6 C 0.2577(5) 0.4168(5) 0.4121(7) 0.074(2) Uani 1 1 d . . . . .
C7 C 0.1739(5) 0.4190(6) 0.3989(7) 0.084(2) Uani 1 1 d . . . . .
C8 C 0.1353(7) 0.4804(7) 0.4267(9) 0.107(3) Uani 1 1 d . . . . .
H8 H 0.1628 0.5224 0.4647 0.073 Uiso 1 1 d . . . . .
C9 C 0.0571(9) 0.4839(10) 0.4111(12) 0.143(5) Uani 1 1 d . . . . .
H9 H 0.0328 0.5270 0.4436 0.091 Uiso 1 1 d . . . . .
C10 C 0.0210(7) 0.4205(11) 0.3704(12) 0.125(4) Uani 1 1 d . . . . .
H10 H -0.0314 0.4260 0.3736 0.090 Uiso 1 1 d . . . . .
C11 C 0.0572(8) 0.3641(8) 0.3409(12) 0.127(4) Uani 1 1 d . . . . .
H11 H 0.0329 0.3223 0.3127 0.087 Uiso 1 1 d . . . . .
C12 C 0.1358(7) 0.3598(7) 0.3563(10) 0.120(4) Uani 1 1 d . . . . .
H12 H 0.1628 0.3164 0.3317 0.074 Uiso 1 1 d . . . . .
C13 C 0.2510(5) 0.4032(5) 0.5976(7) 0.078(2) Uani 1 1 d . . . . .
C14 C 0.2458(7) 0.4617(7) 0.6692(9) 0.110(4) Uani 1 1 d . . . . .
H14 H 0.2681 0.5079 0.6569 0.068 Uiso 1 1 d . . . . .
C15 C 0.2148(7) 0.4527(8) 0.7689(9) 0.119(4) Uani 1 1 d . . . . .
H15 H 0.2102 0.4923 0.8257 0.078 Uiso 1 1 d . . . . .
C16 C 0.1888(7) 0.3848(9) 0.7974(8) 0.120(4) Uani 1 1 d . . . . .
C17 C 0.1918(6) 0.3249(7) 0.7294(10) 0.112(3) Uani 1 1 d . . . . .
H17 H 0.1734 0.2745 0.7602 0.071 Uiso 1 1 d . . . . .
C18 C 0.2229(6) 0.3354(6) 0.6283(8) 0.096(3) Uani 1 1 d . . . . .
H18 H 0.2284 0.2897 0.5891 0.059 Uiso 1 1 d . . . . .
C19 C 0.5904(7) 0.4013(6) 0.4511(10) 0.110(3) 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 N1 2.151(7) 6_556 ?
Fe1 N1 2.151(7) . ?
Fe1 N2 2.201(6) . ?
Fe1 N2 2.201(6) 6_556 ?
Fe1 N3 2.071(10) . ?
Fe1 N3 2.071(10) 6_556 ?
Cl1 C16 1.725(11) . ?
S1 C19 1.587(12) . ?
N1 C1 1.324(11) . ?
N1 C5 1.330(11) . ?
N2 C6 1.274(10) . ?
N2 C13 1.415(10) . ?
N3 C19 1.115(12) . ?
C1 C2 1.363(15) . ?
C2 C3 1.332(17) . ?
C3 C4 1.370(15) . ?
C4 C5 1.356(12) . ?
C5 C6 1.484(12) . ?
C6 C7 1.497(12) . ?
C7 C8 1.335(14) . ?
C7 C12 1.360(15) . ?
C8 C9 1.404(18) . ?
C9 C10 1.39(2) . ?
C10 C11 1.247(18) . ?
C11 C12 1.410(17) . ?
C13 C14 1.377(14) . ?
C13 C18 1.358(13) . ?
C14 C15 1.378(15) . ?
C15 C16 1.340(17) . ?
C16 C17 1.366(16) . ?
C17 C18 1.399(14) . ?

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
N1 Fe1 N1 161.2(4) 6_556 . ?
N1 Fe1 N2 92.3(3) . 6_556 ?
N1 Fe1 N2 73.9(3) . . ?
N1 Fe1 N2 73.9(3) 6_556 6_556 ?
N1 Fe1 N2 92.3(3) 6_556 . ?
N2 Fe1 N2 86.7(3) 6_556 . ?
N3 Fe1 N1 95.0(3) 6_556 6_556 ?
N3 Fe1 N1 97.5(3) 6_556 . ?
N3 Fe1 N1 95.0(3) . . ?
N3 Fe1 N1 97.5(3) . 6_556 ?
N3 Fe1 N2 168.2(3) . . ?
N3 Fe1 N2 89.8(3) . 6_556 ?
N3 Fe1 N2 168.2(3) 6_556 6_556 ?
N3 Fe1 N2 89.8(3) 6_556 . ?
N3 Fe1 N3 95.8(5) 6_556 . ?
C1 N1 Fe1 124.7(6) . . ?
C1 N1 C5 118.2(8) . . ?
C5 N1 Fe1 117.1(6) . . ?
C6 N2 Fe1 117.4(6) . . ?
C6 N2 C13 121.5(7) . . ?
C13 N2 Fe1 121.1(5) . . ?
C19 N3 Fe1 172.1(10) . . ?
N1 C1 C2 123.1(10) . . ?
C3 C2 C1 118.7(10) . . ?
C2 C3 C4 119.0(11) . . ?
C5 C4 C3 120.2(10) . . ?
N1 C5 C4 120.8(9) . . ?
N1 C5 C6 115.7(7) . . ?
C4 C5 C6 123.5(8) . . ?
N2 C6 C5 115.9(7) . . ?
N2 C6 C7 124.5(8) . . ?
C5 C6 C7 119.7(7) . . ?
C8 C7 C6 120.1(10) . . ?
C8 C7 C12 118.6(10) . . ?
C12 C7 C6 121.2(10) . . ?
C7 C8 C9 120.5(12) . . ?
C10 C9 C8 118.1(12) . . ?
C11 C10 C9 121.4(13) . . ?
C10 C11 C12 120.8(13) . . ?
C7 C12 C11 120.3(12) . . ?
C14 C13 N2 120.8(9) . . ?
C18 C13 N2 121.5(8) . . ?
C18 C13 C14 117.3(9) . . ?
C13 C14 C15 122.3(10) . . ?
C16 C15 C14 119.0(10) . . ?
C15 C16 Cl1 120.1(11) . . ?
C15 C16 C17 121.3(10) . . ?
C17 C16 Cl1 118.6(11) . . ?
C16 C17 C18 118.7(10) . . ?
C13 C18 C17 121.4(10) . . ?
N3 C19 S1 178.2(11) . . ?

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 N1 C1 C2 -178.3(10) . . . . ?
Fe1 N1 C5 C4 177.5(10) . . . . ?
Fe1 N1 C5 C6 0.6(11) . . . . ?
Fe1 N2 C6 C5 2.5(10) . . . . ?
Fe1 N2 C6 C7 -177.0(7) . . . . ?
Fe1 N2 C13 C14 73.1(11) . . . . ?
Fe1 N2 C13 C18 -99.8(9) . . . . ?
Cl1 C16 C17 C18 179.3(9) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C5 C6 N2 -2.1(12) . . . . ?
N1 C5 C6 C7 177.5(8) . . . . ?
N2 C6 C7 C8 72.3(13) . . . . ?
N2 C6 C7 C12 -109.2(11) . . . . ?
N2 C13 C14 C15 -172.1(11) . . . . ?
N2 C13 C18 C17 171.5(10) . . . . ?
C1 N1 C5 C4 -2.3(16) . . . . ?
C1 N1 C5 C6 -179.1(9) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C6 177.1(13) . . . . ?
C4 C5 C6 N2 -178.8(11) . . . . ?
C4 C5 C6 C7 0.7(16) . . . . ?
C5 N1 C1 C2 1.4(16) . . . . ?
C5 C6 C7 C8 -107.2(11) . . . . ?
C5 C6 C7 C12 71.3(12) . . . . ?
C6 N2 C13 C14 -107.7(11) . . . . ?
C6 N2 C13 C18 79.4(11) . . . . ?
C6 C7 C8 C9 177.8(11) . . . . ?
C6 C7 C12 C11 -177.7(11) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C8 C7 C12 C11 0.8(18) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C12 C7 C8 C9 -0.7(18) . . . . ?
C13 N2 C6 C5 -176.8(8) . . . . ?
C13 N2 C6 C7 3.7(13) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C13 C18 C17 -1.7(16) . . . . ?
C14 C15 C16 Cl1 -179.8(11) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C13 1.1(17) . . . . ?
C18 C13 C14 C15 1.1(18) . . . . ?

_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_mob423
_database_code_depnum_ccdc_archive 'CCDC 1978237'
loop_
_audit_author_name
_audit_author_address
'Franc Perdih'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Fe N6 S2'
_chemical_formula_sum            'C40 H32 Fe N6 S2'
_chemical_formula_weight         716.68

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.7428(6)
_cell_length_b                   17.7428(6)
_cell_length_c                   12.2100(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3843.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3963
_cell_measurement_theta_max      26.0910
_cell_measurement_theta_min      3.6140

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            13625
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4404
_reflns_number_gt                3394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_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_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.7974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4404
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.40619(2) 0.40619(2) 0.500000 0.03912(16) Uani 1 2 d S T P . .
S1 S 0.66849(6) 0.39624(8) 0.57205(11) 0.0844(4) Uani 1 1 d . . . . .
N1 N 0.38434(14) 0.41886(14) 0.65718(17) 0.0408(6) Uani 1 1 d . . . . .
N2 N 0.29589(13) 0.40723(14) 0.49458(17) 0.0376(5) Uani 1 1 d . . . . .
N3 N 0.51582(16) 0.40575(17) 0.52120(19) 0.0489(7) Uani 1 1 d . . . . .
C1 C 0.43359(19) 0.42553(19) 0.7392(2) 0.0505(8) Uani 1 1 d . . . . .
H1 H 0.484789 0.423535 0.723119 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4118(2) 0.4353(2) 0.8469(2) 0.0619(10) Uani 1 1 d . . . . .
H2 H 0.447819 0.440467 0.901735 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3369(2) 0.4372(2) 0.8721(3) 0.0679(12) Uani 1 1 d . . . . .
H3 H 0.321198 0.443101 0.944306 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2848(2) 0.4302(2) 0.7887(2) 0.0593(11) Uani 1 1 d . . . . .
H4 H 0.233421 0.431918 0.803691 0.071 Uiso 1 1 calc R U . . .
C5 C 0.31025(18) 0.42069(18) 0.6826(2) 0.0425(8) Uani 1 1 d . . . . .
C6 C 0.26033(16) 0.41414(19) 0.5868(2) 0.0402(7) Uani 1 1 d . . . . .
C7 C 0.17770(19) 0.4169(2) 0.5996(2) 0.0461(8) Uani 1 1 d . . . . .
C8 C 0.1391(2) 0.3573(2) 0.6454(3) 0.0641(10) Uani 1 1 d . . . . .
H8 H 0.165350 0.314905 0.668819 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0614(2) 0.3602(3) 0.6570(3) 0.0755(13) Uani 1 1 d . . . . .
H9 H 0.035649 0.319885 0.688111 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0228(2) 0.4224(3) 0.6224(3) 0.0823(15) Uani 1 1 d . . . . .
H10 H -0.029432 0.423813 0.627684 0.099 Uiso 1 1 calc R U . . .
C11 C 0.0609(3) 0.4824(3) 0.5803(3) 0.0819(14) Uani 1 1 d . . . . .
H11 H 0.034526 0.525388 0.559321 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1385(2) 0.4800(2) 0.5684(3) 0.0617(11) Uani 1 1 d . . . . .
H12 H 0.164078 0.521079 0.539195 0.074 Uiso 1 1 calc R U . . .
C13 C 0.25414(17) 0.3972(2) 0.3941(2) 0.0404(7) Uani 1 1 d . . . . .
C14 C 0.2237(2) 0.3281(2) 0.3682(3) 0.0513(9) Uani 1 1 d . . . . .
H14 H 0.225656 0.288776 0.418497 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1903(2) 0.3175(2) 0.2672(3) 0.0612(10) Uani 1 1 d . . . . .
H15 H 0.170039 0.270636 0.250014 0.073 Uiso 1 1 calc R U . . .
C16 C 0.1865(2) 0.3748(3) 0.1912(3) 0.0635(11) Uani 1 1 d . . . . .
C17 C 0.2158(2) 0.4435(3) 0.2195(3) 0.0702(12) Uani 1 1 d . . . . .
H17 H 0.212281 0.483270 0.170120 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2504(2) 0.4554(2) 0.3197(3) 0.0583(10) Uani 1 1 d . . . . .
H18 H 0.270894 0.502189 0.336535 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1503(3) 0.3619(3) 0.0798(3) 0.1075(19) Uani 1 1 d . . . . .
H19A H 0.153502 0.309491 0.061090 0.161 Uiso 1 1 calc R U . . .
H19B H 0.176268 0.391294 0.025594 0.161 Uiso 1 1 calc R U . . .
H19C H 0.098367 0.376946 0.082474 0.161 Uiso 1 1 calc R U . . .
C20 C 0.5791(2) 0.40112(18) 0.5413(2) 0.0472(8) 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 N2 1.958(2) 7_556 ?
Fe1 N2 1.958(2) . ?
Fe1 N3 1.962(3) . ?
Fe1 N3 1.962(3) 7_556 ?
Fe1 N1 1.971(2) . ?
Fe1 N1 1.971(2) 7_556 ?
S1 C20 1.631(4) . ?
N1 C1 1.334(4) . ?
N1 C5 1.351(4) . ?
N2 C6 1.297(3) . ?
N2 C13 1.444(3) . ?
N3 C20 1.153(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(4) . ?
C6 C7 1.475(4) . ?
C7 C12 1.372(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C18 1.377(5) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(5) . ?
C16 C19 1.521(5) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N2 Fe1 N2 91.14(15) 7_556 . ?
N2 Fe1 N3 88.98(12) 7_556 . ?
N2 Fe1 N3 174.35(9) . . ?
N2 Fe1 N3 174.35(9) 7_556 7_556 ?
N2 Fe1 N3 88.98(12) . 7_556 ?
N3 Fe1 N3 91.45(18) . 7_556 ?
N2 Fe1 N1 94.76(10) 7_556 . ?
N2 Fe1 N1 80.52(10) . . ?
N3 Fe1 N1 93.84(10) . . ?
N3 Fe1 N1 90.84(10) 7_556 . ?
N2 Fe1 N1 80.52(10) 7_556 7_556 ?
N2 Fe1 N1 94.76(10) . 7_556 ?
N3 Fe1 N1 90.84(10) . 7_556 ?
N3 Fe1 N1 93.84(10) 7_556 7_556 ?
N1 Fe1 N1 173.30(15) . 7_556 ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Fe1 127.7(2) . . ?
C5 N1 Fe1 114.70(18) . . ?
C6 N2 C13 120.0(2) . . ?
C6 N2 Fe1 117.24(19) . . ?
C13 N2 Fe1 122.70(18) . . ?
C20 N3 Fe1 173.9(3) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 113.6(2) . . ?
C4 C5 C6 123.9(3) . . ?
N2 C6 C5 113.9(3) . . ?
N2 C6 C7 125.3(3) . . ?
C5 C6 C7 120.8(2) . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 C6 120.1(3) . . ?
C8 C7 C6 120.8(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 N2 120.4(3) . . ?
C18 C13 N2 119.5(3) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 C19 121.2(4) . . ?
C15 C16 C19 120.8(4) . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 119.4(4) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.6(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
C5 N1 C1 C2 -1.0(5) . . . . ?
Fe1 N1 C1 C2 179.1(3) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
Fe1 N1 C5 C4 -179.1(3) . . . . ?
C1 N1 C5 C6 179.1(3) . . . . ?
Fe1 N1 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 N1 -0.8(6) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C13 N2 C6 C5 177.5(3) . . . . ?
Fe1 N2 C6 C5 0.4(4) . . . . ?
C13 N2 C6 C7 -3.5(5) . . . . ?
Fe1 N2 C6 C7 179.3(3) . . . . ?
N1 C5 C6 N2 0.4(4) . . . . ?
C4 C5 C6 N2 178.5(3) . . . . ?
N1 C5 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
N2 C6 C7 C12 -72.9(4) . . . . ?
C5 C6 C7 C12 106.0(4) . . . . ?
N2 C6 C7 C8 108.8(4) . . . . ?
C5 C6 C7 C8 -72.3(4) . . . . ?
C12 C7 C8 C9 1.8(5) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -2.2(7) . . . . ?
C9 C10 C11 C12 2.3(7) . . . . ?
C8 C7 C12 C11 -1.8(5) . . . . ?
C6 C7 C12 C11 179.9(3) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C6 N2 C13 C14 -77.6(4) . . . . ?
Fe1 N2 C13 C14 99.3(3) . . . . ?
C6 N2 C13 C18 107.9(4) . . . . ?
Fe1 N2 C13 C18 -75.1(4) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
N2 C13 C14 C15 -173.7(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C14 C15 C16 C19 179.3(4) . . . . ?
C15 C16 C17 C18 1.9(7) . . . . ?
C19 C16 C17 C18 -178.5(4) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
N2 C13 C18 C17 174.6(3) . . . . ?
C16 C17 C18 C13 -1.5(6) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_askb2300_0ma
_database_code_depnum_ccdc_archive 'CCDC 2009216'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H26 Cl2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Cl4 Fe2 N12 S4'
_chemical_formula_weight         1515.03
_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'
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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6150(6)
_cell_length_b                   17.6150(6)
_cell_length_c                   12.2291(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3794.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3291
_reflns_number_total             3886
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.023
_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)+(0.0443P)²+1.3833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.061) H2(0.077) H3(0.082) H4(0.07) H8(0.073) H9(0.091)
 H10(0.09) H11(0.087) H12(0.074) H14(0.068) H15(0.078) H17(0.071) H18(0.059)
 Fixed X: H1(0.484739) H2(0.447439) H3(0.31967) H4(0.23198) H8(0.162821)
 H9(0.03278) H10(-0.03135) H11(0.03292) H12(0.16279) H14(0.26809) H15(0.21021)
 H17(0.1734) H18(0.22841)
 Fixed Y: H1(0.42205) H2(0.436568) H3(0.439528) H4(0.4297) H8(0.522381)
 H9(0.52702) H10(0.42599) H11(0.32227) H12(0.316429) H14(0.50787) H15(0.49229)
 H17(0.274488) H18(0.289669)
 Fixed Z: Fe1(0.5) H1(0.276039) H2(0.097301) H3(0.05576) H4(0.19683)
 H8(0.464729) H9(0.443589) H10(0.37359) H11(0.3127) H12(0.33168) H14(0.65691)
 H15(0.82569) H17(0.760241) H18(0.58906)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.082
;
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 0.40656(2) 0.40656(2) 0.5000 0.03738(18) Uani 1 2 d S T P . .
Cl1 Cl 0.14673(10) 0.37030(10) 0.93596(11) 0.1106(6) Uani 1 1 d . . . . .
S1 S 0.67093(7) 0.39347(9) 0.43665(16) 0.0973(5) Uani 1 1 d . . . . .
N1 N 0.38392(15) 0.41867(15) 0.3426(2) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.29525(13) 0.40772(14) 0.5054(2) 0.0333(5) Uani 1 1 d . . . . .
N3 N 0.51632(16) 0.40598(17) 0.4794(2) 0.0450(7) Uani 1 1 d . . . . .
C1 C 0.4332(2) 0.4248(2) 0.2602(3) 0.0498(8) Uani 1 1 d . . . . .
H1 H 0.4847 0.4220 0.2760 0.061 Uiso 1 1 d . U . . .
C2 C 0.4112(2) 0.4328(3) 0.1528(3) 0.0624(11) Uani 1 1 d . . . . .
H2 H 0.4474 0.4366 0.0973 0.077 Uiso 1 1 d . U . . .
C3 C 0.3357(2) 0.4346(3) 0.1279(3) 0.0663(12) Uani 1 1 d . . . . .
H3 H 0.3197 0.4395 0.0558 0.082 Uiso 1 1 d . U . . .
C4 C 0.2834(2) 0.4282(3) 0.2116(3) 0.0566(10) Uani 1 1 d . . . . .
H4 H 0.2320 0.4297 0.1968 0.070 Uiso 1 1 d . U . . .
C5 C 0.30930(18) 0.42084(19) 0.3177(3) 0.0389(8) Uani 1 1 d . . . . .
C6 C 0.25956(17) 0.41490(18) 0.4136(3) 0.0377(7) Uani 1 1 d . . . . .
C7 C 0.17605(19) 0.4184(2) 0.4017(3) 0.0430(8) Uani 1 1 d . . . . .
C8 C 0.1371(2) 0.4813(3) 0.4341(4) 0.0591(11) Uani 1 1 d . . . . .
H8 H 0.1628 0.5224 0.4647 0.073 Uiso 1 1 d . U . . .
C9 C 0.0588(3) 0.4845(3) 0.4226(4) 0.0743(14) Uani 1 1 d . . . . .
H9 H 0.0328 0.5270 0.4436 0.091 Uiso 1 1 d . U . . .
C10 C 0.0208(2) 0.4234(4) 0.3790(4) 0.0746(15) Uani 1 1 d . . . . .
H10 H -0.0314 0.4260 0.3736 0.090 Uiso 1 1 d . U . . .
C11 C 0.0589(3) 0.3625(3) 0.3445(4) 0.0700(13) Uani 1 1 d . . . . .
H11 H 0.0329 0.3223 0.3127 0.087 Uiso 1 1 d . U . . .
C12 C 0.1365(2) 0.3584(2) 0.3558(4) 0.0579(10) Uani 1 1 d . . . . .
H12 H 0.1628 0.3164 0.3317 0.074 Uiso 1 1 d . U . . .
C13 C 0.25401(17) 0.4000(2) 0.6066(3) 0.0376(7) Uani 1 1 d . . . . .
C14 C 0.2483(2) 0.4610(2) 0.6771(3) 0.0539(10) Uani 1 1 d . . . . .
H14 H 0.2681 0.5079 0.6569 0.068 Uiso 1 1 d . U . . .
C15 C 0.2147(3) 0.4518(3) 0.7782(3) 0.0631(12) Uani 1 1 d . . . . .
H15 H 0.2102 0.4923 0.8257 0.078 Uiso 1 1 d . U . . .
C16 C 0.1873(2) 0.3829(3) 0.8076(3) 0.0605(11) Uani 1 1 d . . . . .
C17 C 0.1921(2) 0.3212(2) 0.7387(4) 0.0571(10) Uani 1 1 d . . . . .
H17 H 0.1734 0.2745 0.7602 0.071 Uiso 1 1 d . U . . .
C18 C 0.2254(2) 0.3305(2) 0.6367(3) 0.0463(9) Uani 1 1 d . . . . .
H18 H 0.2284 0.2897 0.5891 0.059 Uiso 1 1 d . U . . .
C19 C 0.5799(2) 0.40063(18) 0.4628(3) 0.0487(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
Fe1 N1 1.977(3) 6_556 ?
Fe1 N1 1.977(3) . ?
Fe1 N2 1.962(2) . ?
Fe1 N2 1.962(2) 6_556 ?
Fe1 N3 1.950(3) . ?
Fe1 N3 1.950(3) 6_556 ?
Cl1 C16 1.739(4) . ?
S1 C19 1.641(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.350(4) . ?
N2 C6 1.293(4) . ?
N2 C13 1.442(4) . ?
N3 C19 1.141(4) . ?
C1 H1 0.930(4) . ?
C1 C2 1.376(5) . ?
C2 H2 0.934(4) . ?
C2 C3 1.365(6) . ?
C3 H3 0.930(4) . ?
C3 C4 1.383(6) . ?
C4 H4 0.924(4) . ?
C4 C5 1.381(5) . ?
C5 C6 1.468(5) . ?
C6 C7 1.479(5) . ?
C7 C8 1.362(5) . ?
C7 C12 1.386(5) . ?
C8 H8 0.932(4) . ?
C8 C9 1.387(6) . ?
C9 H9 0.914(5) . ?
C9 C10 1.376(7) . ?
C10 H10 0.921(4) . ?
C10 C11 1.335(7) . ?
C11 H11 0.929(5) . ?
C11 C12 1.375(6) . ?
C12 H12 0.920(4) . ?
C13 C14 1.381(5) . ?
C13 C18 1.373(5) . ?
C14 H14 0.930(4) . ?
C14 C15 1.381(6) . ?
C15 H15 0.923(4) . ?
C15 C16 1.353(6) . ?
C16 C17 1.377(6) . ?
C17 H17 0.925(4) . ?
C17 C18 1.389(5) . ?
C18 H18 0.928(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.39(16) . 6_556 ?
N2 Fe1 N1 80.20(11) 6_556 6_556 ?
N2 Fe1 N1 80.20(11) . . ?
N2 Fe1 N1 94.44(11) . 6_556 ?
N2 Fe1 N1 94.44(11) 6_556 . ?
N2 Fe1 N2 91.26(15) . 6_556 ?
N3 Fe1 N1 94.30(12) . . ?
N3 Fe1 N1 94.30(12) 6_556 6_556 ?
N3 Fe1 N1 91.01(12) 6_556 . ?
N3 Fe1 N1 91.01(12) . 6_556 ?
N3 Fe1 N2 88.86(11) . 6_556 ?
N3 Fe1 N2 174.49(11) . . ?
N3 Fe1 N2 88.86(11) 6_556 . ?
N3 Fe1 N2 174.49(11) 6_556 6_556 ?
N3 Fe1 N3 91.56(18) 6_556 . ?
C1 N1 Fe1 127.8(2) . . ?
C1 N1 C5 117.4(3) . . ?
C5 N1 Fe1 114.8(2) . . ?
C6 N2 Fe1 117.3(2) . . ?
C6 N2 C13 120.6(3) . . ?
C13 N2 Fe1 122.1(2) . . ?
C19 N3 Fe1 174.7(3) . . ?
N1 C1 H1 118.3(4) . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.6(4) . . ?
C1 C2 H2 120.6(4) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.1(4) . . ?
C2 C3 H3 120.7(4) . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3 120.5(4) . . ?
C3 C4 H4 120.4(4) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.7(4) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 113.5(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C5 114.2(3) . . ?
N2 C6 C7 125.0(3) . . ?
C5 C6 C7 120.8(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 C12 119.0(4) . . ?
C12 C7 C6 120.5(3) . . ?
C7 C8 H8 120.1(4) . . ?
C7 C8 C9 120.3(4) . . ?
C9 C8 H8 119.5(5) . . ?
C8 C9 H9 120.2(6) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.4(5) . . ?
C9 C10 H10 118.3(6) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 121.3(6) . . ?
C10 C11 H11 119.8(5) . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.5(5) . . ?
C7 C12 H12 119.3(4) . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.7(4) . . ?
C14 C13 N2 119.9(3) . . ?
C18 C13 N2 120.0(3) . . ?
C18 C13 C14 120.0(3) . . ?
C13 C14 H14 119.9(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.2(4) . . ?
C14 C15 H15 120.6(4) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 119.7(4) . . ?
C15 C16 Cl1 120.0(3) . . ?
C15 C16 C17 121.6(4) . . ?
C17 C16 Cl1 118.4(3) . . ?
C16 C17 H17 120.5(4) . . ?
C16 C17 C18 118.8(4) . . ?
C18 C17 H17 120.7(4) . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 H18 120.1(3) . . ?
C17 C18 H18 119.8(4) . . ?
N3 C19 S1 178.9(4) . . ?

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 N1 C1 C2 179.8(3) . . . . ?
Fe1 N1 C5 C4 -179.3(3) . . . . ?
Fe1 N1 C5 C6 0.9(4) . . . . ?
Fe1 N2 C6 C5 0.3(4) . . . . ?
Fe1 N2 C6 C7 -178.8(3) . . . . ?
Fe1 N2 C13 C14 77.2(4) . . . . ?
Fe1 N2 C13 C18 -97.9(3) . . . . ?
Cl1 C16 C17 C18 -179.1(3) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
N1 C5 C6 N2 -0.8(4) . . . . ?
N1 C5 C6 C7 178.3(3) . . . . ?
N2 C6 C7 C8 72.0(5) . . . . ?
N2 C6 C7 C12 -109.1(4) . . . . ?
N2 C13 C14 C15 -174.3(4) . . . . ?
N2 C13 C18 C17 173.9(3) . . . . ?
C1 N1 C5 C4 0.7(5) . . . . ?
C1 N1 C5 C6 -179.1(3) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 N2 179.4(4) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C5 C6 C7 C8 -106.9(4) . . . . ?
C5 C6 C7 C12 72.0(5) . . . . ?
C6 N2 C13 C14 -103.6(4) . . . . ?
C6 N2 C13 C18 81.3(4) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C6 C7 C12 C11 -179.5(4) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C7 C12 C11 -0.6(6) . . . . ?
C8 C9 C10 C11 -2.3(8) . . . . ?
C9 C10 C11 C12 2.6(8) . . . . ?
C10 C11 C12 C7 -1.2(7) . . . . ?
C12 C7 C8 C9 0.9(7) . . . . ?
C13 N2 C6 C5 -179.0(3) . . . . ?
C13 N2 C6 C7 2.0(5) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
C14 C15 C16 Cl1 178.6(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C13 1.0(6) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?

_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 0.150 0.150 0.500 75.0 10.1 ?
2 0.256 0.256 0.000 31.9 0.0 ?
3 0.244 0.756 0.750 31.9 0.0 ?
4 0.350 0.650 0.250 75.0 9.9 ?
5 0.650 0.350 0.750 75.0 9.9 ?
6 0.756 0.244 0.250 31.9 0.0 ?
7 0.744 0.744 0.500 31.9 0.0 ?
8 0.850 0.850 0.000 75.0 9.8 ?

_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_327450_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979611'
loop_
_audit_author_name
_audit_author_address
'Wenbin GUO'
;Institut for Condensed Matter Chemistry Bordeaux
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H26 Br2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Br2 Fe N6 S2'
_chemical_formula_weight         846.44
_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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.834(4)
_cell_length_b                   17.834(4)
_cell_length_c                   12.571(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3998(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    450(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1271 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.6896.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5139
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            74162
_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         25.501
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      450.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                36157
_reflns_number_total             74162
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 411 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         74162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.103
_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)+3.4387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1
 0
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C2(H2), C9(H9), C3(H3), C11(H11), C8(H8), C14(H14), C15(H15),
 C18(H18), C17(H17), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.3, Nqual =   0, Ralpha = 0.139
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.35789(15) 0.15211(13) 0.93469(14) 0.1995(13) Uani 1 1 d . . . . .
Fe1 Fe 0.41520(10) 0.41520(10) 0.5000 0.0851(10) Uani 1 2 d S T P . .
S1 S 0.3929(3) 0.6764(3) 0.4260(6) 0.210(3) Uani 1 1 d . . . . .
N2 N 0.4103(5) 0.2916(6) 0.5033(12) 0.074(3) Uani 1 1 d . . . . .
N1 N 0.4232(6) 0.3811(8) 0.3376(9) 0.081(4) Uani 1 1 d . . . . .
N3 N 0.4105(9) 0.5272(7) 0.4664(12) 0.114(5) Uani 1 1 d . . . . .
C1 C 0.4287(7) 0.4266(8) 0.2551(15) 0.104(5) Uani 1 1 d . . . . .
H1 H 0.4275 0.4781 0.2671 0.125 Uiso 1 1 calc R . . . .
C19 C 0.4024(9) 0.5862(10) 0.4512(13) 0.097(5) Uani 1 1 d . . . . .
C4 C 0.4316(9) 0.2790(8) 0.2163(14) 0.129(7) Uani 1 1 d . . . . .
H4 H 0.4325 0.2274 0.2060 0.155 Uiso 1 1 calc R . . . .
C2 C 0.4364(10) 0.4011(12) 0.1511(13) 0.147(7) Uani 1 1 d . . . . .
H2 H 0.4402 0.4353 0.0954 0.177 Uiso 1 1 calc R . . . .
C9 C 0.3636(15) 0.0582(19) 0.3411(17) 0.135(8) Uani 1 1 d . . . . .
H9 H 0.3235 0.0332 0.3100 0.162 Uiso 1 1 calc R . . . .
C3 C 0.4382(12) 0.3271(12) 0.1309(14) 0.170(9) Uani 1 1 d . . . . .
H3 H 0.4436 0.3090 0.0619 0.204 Uiso 1 1 calc R . . . .
C16 C 0.3755(15) 0.1911(8) 0.7989(12) 0.108(6) Uani 1 1 d . . . . .
C11 C 0.4823(16) 0.0580(19) 0.4175(17) 0.143(9) Uani 1 1 d . . . . .
H11 H 0.5245 0.0310 0.4381 0.171 Uiso 1 1 calc R . . . .
C8 C 0.3619(13) 0.1381(15) 0.3548(14) 0.114(5) Uani 1 1 d . . . . .
H8 H 0.3204 0.1650 0.3311 0.136 Uiso 1 1 calc R . . . .
C7 C 0.4190(16) 0.1746(11) 0.4010(13) 0.086(5) Uani 1 1 d . . . . .
C14 C 0.3316(11) 0.2226(9) 0.6254(15) 0.099(5) Uani 1 1 d . . . . .
H14 H 0.2934 0.2229 0.5750 0.118 Uiso 1 1 calc R . . . .
C13 C 0.4002(12) 0.2512(8) 0.5993(13) 0.076(4) Uani 1 1 d . . . . .
C6 C 0.4169(7) 0.2582(10) 0.4139(14) 0.075(4) Uani 1 1 d . . . . .
C15 C 0.3176(9) 0.1932(8) 0.7255(17) 0.105(5) Uani 1 1 d . . . . .
H15 H 0.2702 0.1752 0.7431 0.126 Uiso 1 1 calc R . . . .
C18 C 0.4559(9) 0.2490(8) 0.6741(16) 0.104(5) Uani 1 1 d . . . . .
H18 H 0.5028 0.2686 0.6577 0.125 Uiso 1 1 calc R . . . .
C17 C 0.4438(12) 0.2183(10) 0.7730(15) 0.119(6) Uani 1 1 d . . . . .
H17 H 0.4827 0.2163 0.8221 0.143 Uiso 1 1 calc R . . . .
C10 C 0.422(2) 0.0220(14) 0.373(2) 0.138(10) Uani 1 1 d . . . . .
H10 H 0.4233 -0.0299 0.3654 0.165 Uiso 1 1 calc R . . . .
C12 C 0.4795(13) 0.1358(17) 0.4315(12) 0.105(6) Uani 1 1 d . . . . .
H12 H 0.5199 0.1607 0.4620 0.126 Uiso 1 1 calc R . . . .
C5 C 0.4236(7) 0.3084(11) 0.3177(13) 0.080(4) 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
Br1 C16 1.870(15) . ?
Fe1 N2 2.206(10) 6_556 ?
Fe1 N2 2.206(10) . ?
Fe1 N1 2.135(11) . ?
Fe1 N1 2.135(11) 6_556 ?
Fe1 N3 2.044(12) . ?
Fe1 N3 2.044(12) 6_556 ?
S1 C19 1.648(16) . ?
N2 C13 1.418(16) . ?
N2 C6 1.277(13) . ?
N1 C1 1.320(14) . ?
N1 C5 1.320(13) . ?
N3 C19 1.079(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(17) . ?
C4 C5 1.386(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.43(2) . ?
C9 C10 1.29(2) . ?
C3 H3 0.9300 . ?
C16 C15 1.385(18) . ?
C16 C17 1.352(17) . ?
C11 H11 0.9300 . ?
C11 C10 1.37(2) . ?
C11 C12 1.40(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.341(19) . ?
C7 C6 1.502(18) . ?
C7 C12 1.338(18) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(16) . ?
C14 C15 1.386(17) . ?
C13 C18 1.367(17) . ?
C6 C5 1.509(17) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.375(17) . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 85.5(5) . 6_556 ?
N1 Fe1 N2 74.7(5) 6_556 6_556 ?
N1 Fe1 N2 74.7(5) . . ?
N1 Fe1 N2 92.2(5) . 6_556 ?
N1 Fe1 N2 92.2(5) 6_556 . ?
N1 Fe1 N1 162.3(7) . 6_556 ?
N3 Fe1 N2 168.2(6) . . ?
N3 Fe1 N2 168.2(6) 6_556 6_556 ?
N3 Fe1 N2 89.6(5) 6_556 . ?
N3 Fe1 N2 89.6(5) . 6_556 ?
N3 Fe1 N1 96.9(5) . 6_556 ?
N3 Fe1 N1 94.8(6) . . ?
N3 Fe1 N1 96.9(5) 6_556 . ?
N3 Fe1 N1 94.8(6) 6_556 6_556 ?
N3 Fe1 N3 97.1(9) 6_556 . ?
C13 N2 Fe1 121.9(10) . . ?
C6 N2 Fe1 116.5(11) . . ?
C6 N2 C13 121.6(12) . . ?
C1 N1 Fe1 125.5(12) . . ?
C5 N1 Fe1 117.4(11) . . ?
C5 N1 C1 117.1(14) . . ?
C19 N3 Fe1 174.4(19) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(14) . . ?
C2 C1 H1 118.5 . . ?
N3 C19 S1 178(2) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(15) . . ?
C5 C4 H4 120.3 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(17) . . ?
C3 C2 H2 120.0 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 119(3) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 C4 117.4(17) . . ?
C2 C3 H3 121.3 . . ?
C15 C16 Br1 119.5(19) . . ?
C17 C16 Br1 120.3(18) . . ?
C17 C16 C15 120.1(16) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119(3) . . ?
C12 C11 H11 120.4 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121(2) . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C6 121(2) . . ?
C12 C7 C8 119.1(18) . . ?
C12 C7 C6 120(3) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(15) . . ?
C15 C14 H14 119.3 . . ?
C14 C13 N2 120.5(17) . . ?
C14 C13 C18 118.3(15) . . ?
C18 C13 N2 120.5(19) . . ?
N2 C6 C7 124.1(14) . . ?
N2 C6 C5 115.8(15) . . ?
C7 C6 C5 120.1(15) . . ?
C16 C15 C14 118.7(15) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C13 C18 H18 119.4 . . ?
C13 C18 C17 121.2(15) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 C18 120.2(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C9 C10 C11 122(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C11 C12 H12 119.9 . . ?
C7 C12 C11 120(2) . . ?
C7 C12 H12 119.9 . . ?
N1 C5 C4 123.1(15) . . ?
N1 C5 C6 115.5(15) . . ?
C4 C5 C6 121.4(17) . . ?

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
Br1 C16 C15 C14 179.7(11) . . . . ?
Br1 C16 C17 C18 -178.0(12) . . . . ?
Fe1 N2 C13 C14 101.4(15) . . . . ?
Fe1 N2 C13 C18 -69.6(16) . . . . ?
Fe1 N2 C6 C7 176.7(15) . . . . ?
Fe1 N2 C6 C5 -2.7(16) . . . . ?
Fe1 N1 C1 C2 177.8(12) . . . . ?
Fe1 N1 C5 C4 -177.3(12) . . . . ?
Fe1 N1 C5 C6 0.9(17) . . . . ?
N2 C13 C18 C17 171.7(14) . . . . ?
N2 C6 C5 N1 1.2(19) . . . . ?
N2 C6 C5 C4 179.5(14) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
C1 N1 C5 C6 -179.8(12) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C9 C8 C7 C6 179.4(15) . . . . ?
C9 C8 C7 C12 2(2) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C3 C4 C5 C6 -179.4(16) . . . . ?
C8 C9 C10 C11 -1(4) . . . . ?
C8 C7 C6 N2 110.8(18) . . . . ?
C8 C7 C6 C5 -69.9(19) . . . . ?
C8 C7 C12 C11 -2(3) . . . . ?
C7 C6 C5 N1 -178.2(17) . . . . ?
C7 C6 C5 C4 0(2) . . . . ?
C14 C13 C18 C17 0(2) . . . . ?
C13 N2 C6 C7 -4(2) . . . . ?
C13 N2 C6 C5 177.1(14) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C13 C18 C17 C16 -1(3) . . . . ?
C6 N2 C13 C14 -78.4(18) . . . . ?
C6 N2 C13 C18 110.6(16) . . . . ?
C6 C7 C12 C11 -178.6(15) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C15 C14 C13 N2 -170.0(13) . . . . ?
C15 C14 C13 C18 1(2) . . . . ?
C17 C16 C15 C14 1(3) . . . . ?
C10 C9 C8 C7 -1(3) . . . . ?
C10 C11 C12 C7 0(3) . . . . ?
C12 C11 C10 C9 2(4) . . . . ?
C12 C7 C6 N2 -72(2) . . . . ?
C12 C7 C6 C5 107.1(18) . . . . ?
C5 N1 C1 C2 -1(2) . . . . ?
C5 C4 C3 C2 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1
2 0

####################################################################### 
# 
# 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_sample2324250k-final
_database_code_depnum_ccdc_archive 'CCDC 1979618'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H32 Fe N6 S2)'
_chemical_formula_sum            'C80 H64 Fe2 N12 S4'
_chemical_formula_weight         1433.37
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6315(3)
_cell_length_b                   17.6315(3)
_cell_length_c                   12.1717(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3783.81(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.8706.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.287
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2982
_reflns_number_total             4243
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.591
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.020
_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)+(0.0431P)²+0.3851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.09441(3) 0.09441(3) 0.5000 0.03024(19) Uani 1 2 d S T P . .
S1 S -0.16906(6) 0.10332(8) 0.57285(12) 0.0689(4) Uani 1 1 d . . . . .
N1 N 0.08106(15) 0.11592(15) 0.3434(2) 0.0299(7) Uani 1 1 d . . . . .
N2 N 0.20482(14) 0.09370(15) 0.4942(2) 0.0299(6) Uani 1 1 d . . . . .
N3 N -0.01566(17) 0.09451(18) 0.5212(2) 0.0381(7) Uani 1 1 d . . . . .
C1 C 0.0740(2) 0.0661(2) 0.2611(3) 0.0408(9) Uani 1 1 d . . . . .
H1 H 0.0762 0.0140 0.2774 0.049 Uiso 1 1 calc R U . . .
C2 C 0.0637(2) 0.0880(2) 0.1529(3) 0.0530(11) Uani 1 1 d . . . . .
H2 H 0.0578 0.0513 0.0975 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0621(3) 0.1640(2) 0.1270(3) 0.0561(12) Uani 1 1 d . . . . .
H3 H 0.0557 0.1799 0.0538 0.067 Uiso 1 1 calc R U . . .
C4 C 0.0701(3) 0.2165(2) 0.2107(3) 0.0502(11) Uani 1 1 d . . . . .
H4 H 0.0691 0.2688 0.1955 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0794(2) 0.1908(2) 0.3169(3) 0.0342(9) Uani 1 1 d . . . . .
C6 C 0.24036(18) 0.0872(2) 0.5871(3) 0.0324(8) Uani 1 1 d . . . . .
C7 C 0.3237(2) 0.0847(2) 0.5998(3) 0.0352(9) Uani 1 1 d . . . . .
C8 C 0.3640(2) 0.0219(2) 0.5649(3) 0.0474(11) Uani 1 1 d . . . . .
H8 H 0.3384 -0.0193 0.5330 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4415(3) 0.0197(3) 0.5766(4) 0.0597(13) Uani 1 1 d . . . . .
H9 H 0.4685 -0.0235 0.5539 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4795(2) 0.0799(3) 0.6212(4) 0.0611(14) Uani 1 1 d . . . . .
H10 H 0.5327 0.0788 0.6263 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4402(3) 0.1416(3) 0.6586(4) 0.0586(13) Uani 1 1 d . . . . .
H11 H 0.4660 0.1823 0.6917 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3621(2) 0.1439(2) 0.6475(4) 0.0479(11) Uani 1 1 d . . . . .
H12 H 0.3351 0.1864 0.6728 0.058 Uiso 1 1 calc R U . . .
C13 C 0.24665(19) 0.1043(2) 0.3936(3) 0.0311(8) Uani 1 1 d . . . . .
C14 C 0.2780(2) 0.1733(2) 0.3691(3) 0.0397(9) Uani 1 1 d . . . . .
H14 H 0.2768 0.2129 0.4209 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3114(2) 0.1842(2) 0.2679(3) 0.0487(11) Uani 1 1 d . . . . .
H15 H 0.3326 0.2319 0.2517 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3148(2) 0.1280(3) 0.1902(3) 0.0504(11) Uani 1 1 d . . . . .
C17 C 0.2839(2) 0.0594(3) 0.2166(3) 0.0563(13) Uani 1 1 d . . . . .
H17 H 0.2857 0.0198 0.1649 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2498(2) 0.0464(2) 0.3178(3) 0.0471(11) Uani 1 1 d . . . . .
H18 H 0.2292 -0.0014 0.3344 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3507(3) 0.1416(3) 0.0787(4) 0.0847(18) Uani 1 1 d . . . . .
H19A H 0.3433 0.1941 0.0573 0.127 Uiso 1 1 calc R U . . .
H19B H 0.3273 0.1086 0.0247 0.127 Uiso 1 1 calc R U . . .
H19C H 0.4046 0.1308 0.0827 0.127 Uiso 1 1 calc R U . . .
C20 C -0.0795(2) 0.09892(19) 0.5416(3) 0.0363(8) 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 N1 1.958(2) 6_556 ?
Fe1 N1 1.958(2) . ?
Fe1 N2 1.948(3) . ?
Fe1 N2 1.948(3) 6_556 ?
Fe1 N3 1.958(3) . ?
Fe1 N3 1.958(3) 6_556 ?
S1 C20 1.627(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.359(4) . ?
N2 C6 1.298(4) . ?
N2 C13 1.442(4) . ?
N3 C20 1.154(4) . ?
C1 H1 0.9400 . ?
C1 C2 1.385(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.380(5) . ?
C5 C6 1.466(5) 6_556 ?
C6 C5 1.466(5) 6_556 ?
C6 C7 1.479(5) . ?
C7 C8 1.381(5) . ?
C7 C12 1.373(5) . ?
C8 H8 0.9400 . ?
C8 C9 1.373(6) . ?
C9 H9 0.9400 . ?
C9 C10 1.368(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.369(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.370(5) . ?
C13 C18 1.376(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.371(5) . ?
C16 C17 1.366(6) . ?
C16 C19 1.518(6) . ?
C17 H17 0.9400 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 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
N1 Fe1 N1 174.04(17) . 6_556 ?
N1 Fe1 N3 93.65(11) . 6_556 ?
N1 Fe1 N3 90.53(12) 6_556 6_556 ?
N1 Fe1 N3 90.53(12) . . ?
N1 Fe1 N3 93.65(11) 6_556 . ?
N2 Fe1 N1 80.85(12) 6_556 . ?
N2 Fe1 N1 94.93(12) 6_556 6_556 ?
N2 Fe1 N1 80.85(12) . 6_556 ?
N2 Fe1 N1 94.93(12) . . ?
N2 Fe1 N2 90.81(16) 6_556 . ?
N2 Fe1 N3 174.49(12) 6_556 6_556 ?
N2 Fe1 N3 174.49(12) . . ?
N2 Fe1 N3 89.31(12) . 6_556 ?
N2 Fe1 N3 89.31(12) 6_556 . ?
N3 Fe1 N3 91.11(19) . 6_556 ?
C1 N1 Fe1 127.8(2) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Fe1 115.0(2) . . ?
C6 N2 Fe1 116.8(2) . . ?
C6 N2 C13 120.3(3) . . ?
C13 N2 Fe1 122.8(2) . . ?
C20 N3 Fe1 173.9(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C6 112.8(3) . 6_556 ?
C4 C5 C6 124.2(3) . 6_556 ?
N2 C6 C5 114.5(3) . 6_556 ?
N2 C6 C7 125.0(3) . . ?
C5 C6 C7 120.4(3) 6_556 . ?
C8 C7 C6 120.2(4) . . ?
C12 C7 C6 120.8(3) . . ?
C12 C7 C8 119.0(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.7(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 N2 120.4(3) . . ?
C14 C13 C18 119.7(3) . . ?
C18 C13 N2 119.6(3) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C19 121.4(4) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C19 121.1(4) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 119.3(4) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 179.0(3) . . . . ?
Fe1 N1 C5 C4 -179.6(3) . . . . ?
Fe1 N1 C5 C6 -0.7(4) . . . 6_556 ?
Fe1 N2 C6 C5 1.4(4) . . . 6_556 ?
Fe1 N2 C6 C7 179.3(3) . . . . ?
Fe1 N2 C13 C14 100.5(3) . . . . ?
Fe1 N2 C13 C18 -74.3(4) . . . . ?
N1 C1 C2 C3 1.5(6) . . . . ?
N2 C6 C7 C8 -70.3(5) . . . . ?
N2 C6 C7 C12 110.4(4) . . . . ?
N2 C13 C14 C15 -173.8(3) . . . . ?
N2 C13 C18 C17 173.8(4) . . . . ?
C1 N1 C5 C4 0.8(5) . . . . ?
C1 N1 C5 C6 179.7(3) . . . 6_556 ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C3 C4 C5 C6 -178.9(4) . . . 6_556 ?
C5 N1 C1 C2 -1.5(5) . . . . ?
C5 C6 C7 C8 107.4(4) 6_556 . . . ?
C5 C6 C7 C12 -71.9(5) 6_556 . . . ?
C6 N2 C13 C14 -75.8(4) . . . . ?
C6 N2 C13 C18 109.4(4) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C6 C7 C12 C11 -179.5(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C8 C7 C12 C11 1.2(6) . . . . ?
C8 C9 C10 C11 2.6(7) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C10 C11 C12 C7 0.3(7) . . . . ?
C12 C7 C8 C9 -0.8(6) . . . . ?
C13 N2 C6 C5 177.9(3) . . . 6_556 ?
C13 N2 C6 C7 -4.2(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 -1.0(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14 C15 C16 C19 179.1(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C18 C13 C14 C15 1.0(6) . . . . ?
C19 C16 C17 C18 -179.1(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 0.149 0.851 0.750 72.0 9.2 ?
2 0.231 0.231 0.000 27.7 0.0 ?
3 0.269 0.731 0.250 27.7 0.0 ?
4 0.351 0.351 0.500 72.0 8.9 ?
5 0.649 0.649 0.000 72.0 9.0 ?
6 0.731 0.269 0.750 27.7 0.0 ?
7 0.769 0.769 0.500 27.7 0.0 ?
8 0.851 0.149 0.250 72.0 9.0 ?

_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_mob424
_database_code_depnum_ccdc_archive 'CCDC 1978235'
loop_
_audit_author_name
_audit_author_address
'Franc Perdih'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 Cl2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Cl2 Fe N6 S2'
_chemical_formula_weight         757.52

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.6439(7)
_cell_length_b                   17.6439(7)
_cell_length_c                   12.2291(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3807.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0270
_cell_measurement_theta_min      3.6190

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.681
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            11793
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4368
_reflns_number_gt                3327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_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_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.5680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1165 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4368
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.40660(3) 0.40660(3) 0.500000 0.03962(17) Uani 1 2 d S T P . .
Cl1 Cl 0.14665(9) 0.37047(9) 0.93595(9) 0.1121(6) Uani 1 1 d . . . . .
S1 S 0.67052(7) 0.39372(9) 0.43451(12) 0.0952(4) Uani 1 1 d . . . . .
N1 N 0.38409(14) 0.41860(15) 0.34255(18) 0.0406(6) Uani 1 1 d . . . . .
N2 N 0.29504(14) 0.40808(14) 0.50581(18) 0.0372(5) Uani 1 1 d . . . . .
N3 N 0.51649(16) 0.40603(18) 0.4787(2) 0.0490(7) Uani 1 1 d . . . . .
C1 C 0.4331(2) 0.4243(2) 0.2603(2) 0.0508(8) Uani 1 1 d . . . . .
H1 H 0.484662 0.422778 0.276203 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4113(2) 0.4325(2) 0.1526(2) 0.0626(11) Uani 1 1 d . . . . .
H2 H 0.447464 0.436760 0.097622 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3360(2) 0.4343(2) 0.1278(3) 0.0670(12) Uani 1 1 d . . . . .
H3 H 0.319997 0.439403 0.055740 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2839(2) 0.4284(2) 0.2117(2) 0.0585(10) Uani 1 1 d . . . . .
H4 H 0.232231 0.429493 0.196876 0.070 Uiso 1 1 calc R U . . .
C5 C 0.30942(18) 0.42091(19) 0.3177(2) 0.0413(8) Uani 1 1 d . . . . .
C6 C 0.25950(18) 0.41490(19) 0.4137(2) 0.0400(7) Uani 1 1 d . . . . .
C7 C 0.17625(19) 0.4187(2) 0.4018(2) 0.0454(8) Uani 1 1 d . . . . .
C8 C 0.1375(2) 0.4814(3) 0.4338(3) 0.0621(11) Uani 1 1 d . . . . .
H8 H 0.163343 0.522496 0.463554 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0592(3) 0.4841(3) 0.4220(3) 0.0757(14) Uani 1 1 d . . . . .
H9 H 0.032754 0.527124 0.443587 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0211(2) 0.4240(3) 0.3792(3) 0.0752(14) Uani 1 1 d . . . . .
H10 H -0.031414 0.425576 0.373728 0.090 Uiso 1 1 calc R U . . .
C11 C 0.0592(2) 0.3623(3) 0.3447(3) 0.0723(13) Uani 1 1 d . . . . .
H11 H 0.032972 0.322053 0.313411 0.087 Uiso 1 1 calc R U . . .
C12 C 0.1368(2) 0.3588(2) 0.3556(3) 0.0611(10) Uani 1 1 d . . . . .
H12 H 0.162796 0.316039 0.331939 0.073 Uiso 1 1 calc R U . . .
C13 C 0.25402(17) 0.4003(2) 0.6068(2) 0.0406(7) Uani 1 1 d . . . . .
C14 C 0.2486(2) 0.4609(2) 0.6768(3) 0.0567(10) Uani 1 1 d . . . . .
H14 H 0.267858 0.507895 0.656470 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2143(2) 0.4518(3) 0.7778(3) 0.0644(12) Uani 1 1 d . . . . .
H15 H 0.209652 0.492827 0.825145 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1875(2) 0.3826(3) 0.8073(3) 0.0623(11) Uani 1 1 d . . . . .
C17 C 0.1921(2) 0.3211(2) 0.7385(3) 0.0587(10) Uani 1 1 d . . . . .
H17 H 0.173330 0.274093 0.759941 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2253(2) 0.3305(2) 0.6366(2) 0.0493(9) Uani 1 1 d . . . . .
H18 H 0.228119 0.289906 0.588331 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5801(2) 0.40077(19) 0.4617(3) 0.0501(8) 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 N3 1.956(3) . ?
Fe1 N3 1.956(3) 7_556 ?
Fe1 N2 1.970(2) 7_556 ?
Fe1 N2 1.970(2) . ?
Fe1 N1 1.977(2) . ?
Fe1 N1 1.977(2) 7_556 ?
Cl1 C16 1.744(3) . ?
S1 C19 1.635(4) . ?
N1 C1 1.331(4) . ?
N1 C5 1.353(4) . ?
N2 C6 1.295(3) . ?
N2 C13 1.438(4) . ?
N3 C19 1.144(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(4) . ?
C6 C7 1.478(4) . ?
C7 C8 1.358(5) . ?
C7 C12 1.386(5) . ?
C8 C9 1.390(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.346(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 C18 1.381(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(5) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 91.61(19) . 7_556 ?
N3 Fe1 N2 88.68(12) . 7_556 ?
N3 Fe1 N2 174.40(10) 7_556 7_556 ?
N3 Fe1 N2 174.40(10) . . ?
N3 Fe1 N2 88.68(12) 7_556 . ?
N2 Fe1 N2 91.59(15) 7_556 . ?
N3 Fe1 N1 94.01(10) . . ?
N3 Fe1 N1 91.29(11) 7_556 . ?
N2 Fe1 N1 94.27(10) 7_556 . ?
N2 Fe1 N1 80.38(10) . . ?
N3 Fe1 N1 91.29(11) . 7_556 ?
N3 Fe1 N1 94.01(10) 7_556 7_556 ?
N2 Fe1 N1 80.39(10) 7_556 7_556 ?
N2 Fe1 N1 94.27(10) . 7_556 ?
N1 Fe1 N1 172.39(16) . 7_556 ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Fe1 127.8(2) . . ?
C5 N1 Fe1 114.71(19) . . ?
C6 N2 C13 120.8(3) . . ?
C6 N2 Fe1 117.0(2) . . ?
C13 N2 Fe1 122.20(19) . . ?
C19 N3 Fe1 174.8(3) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 124.2(3) . . ?
N2 C6 C5 114.3(3) . . ?
N2 C6 C7 124.9(3) . . ?
C5 C6 C7 120.8(3) . . ?
C8 C7 C12 119.1(4) . . ?
C8 C7 C6 120.6(3) . . ?
C12 C7 C6 120.3(3) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 120.2(3) . . ?
C14 C13 N2 119.8(3) . . ?
C18 C13 N2 119.8(3) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 Cl1 119.6(3) . . ?
C17 C16 Cl1 118.6(3) . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 120.0(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 C19 S1 178.7(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
C5 N1 C1 C2 0.1(5) . . . . ?
Fe1 N1 C1 C2 179.9(3) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C1 N1 C5 C4 0.4(5) . . . . ?
Fe1 N1 C5 C4 -179.5(3) . . . . ?
C1 N1 C5 C6 -179.4(3) . . . . ?
Fe1 N1 C5 C6 0.7(4) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C13 N2 C6 C5 -178.9(3) . . . . ?
Fe1 N2 C6 C5 -0.3(4) . . . . ?
C13 N2 C6 C7 2.7(5) . . . . ?
Fe1 N2 C6 C7 -178.6(3) . . . . ?
N1 C5 C6 N2 -0.3(4) . . . . ?
C4 C5 C6 N2 179.9(3) . . . . ?
N1 C5 C6 C7 178.2(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
N2 C6 C7 C8 71.6(5) . . . . ?
C5 C6 C7 C8 -106.6(4) . . . . ?
N2 C6 C7 C12 -109.6(4) . . . . ?
C5 C6 C7 C12 72.1(4) . . . . ?
C12 C7 C8 C9 1.3(6) . . . . ?
C6 C7 C8 C9 -180.0(4) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C9 C10 C11 -2.0(7) . . . . ?
C9 C10 C11 C12 1.9(7) . . . . ?
C10 C11 C12 C7 -0.2(6) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
C6 C7 C12 C11 179.9(3) . . . . ?
C6 N2 C13 C14 -104.1(4) . . . . ?
Fe1 N2 C13 C14 77.3(4) . . . . ?
C6 N2 C13 C18 80.8(4) . . . . ?
Fe1 N2 C13 C18 -97.9(3) . . . . ?
C18 C13 C14 C15 0.2(6) . . . . ?
N2 C13 C14 C15 -174.9(3) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C14 C15 C16 Cl1 178.3(3) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
Cl1 C16 C17 C18 -179.4(3) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
N2 C13 C18 C17 173.8(3) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_327250k_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979607'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H26 Br2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Br4 Fe2 N12 S4'
_chemical_formula_weight         1692.87
_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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6816(11)
_cell_length_b                   17.6816(11)
_cell_length_c                   12.1451(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3797.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7012.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            87581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3645
_reflns_number_total             4391
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.047
_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)+(0.0221P)²+2.8640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.967(14)
 0.033(14)
2. Others
 Fixed Uiso: H1(0.058) H2(0.073) H3(0.08) H4(0.067) H8(0.071) H9(0.092)
 H10(0.092) H11(0.09) H12(0.073) H14(0.059) H15(0.068) H17(0.075) H18(0.067)
 Fixed X: H1(0.483809) H2(0.446508) H3(0.318901) H4(0.232659) H8(0.16431)
 H9(0.03424) H10(-0.02872) H11(0.034439) H12(0.16503) H14(0.22854) H15(0.17599)
 H17(0.21594) H18(0.273629)
 Fixed Y: H1(0.42383) H2(0.439139) H3(0.44111) H4(0.430519) H8(0.31799)
 H9(0.32497) H10(0.42752) H11(0.52429) H12(0.52031) H14(0.29028) H15(0.26972)
 H17(0.484369) H18(0.50344)
 Fixed Z: Fe1(0.5) H1(0.725181) H2(0.902909) H3(0.944679) H4(0.80239)
 H8(0.67149) H9(0.688931) H10(0.620821) H11(0.54433) H12(0.52608) H14(0.41616)
 H15(0.24297) H17(0.165381) H18(0.3354)
;
_atom_sites_solution_hydrogens   difmap
_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
Br1 Br 0.14877(4) 0.35679(4) 0.04794(4) 0.0879(3) Uani 1 1 d . . . . .
Fe1 Fe 0.40673(3) 0.40673(3) 0.5000 0.02765(17) Uani 1 2 d S T P . .
S1 S 0.67016(7) 0.39574(8) 0.56922(14) 0.0686(4) Uani 1 1 d . . . . .
N1 N 0.38395(17) 0.41974(17) 0.6576(2) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.29616(16) 0.40775(17) 0.4933(2) 0.0263(6) Uani 1 1 d . . . . .
N3 N 0.51655(19) 0.4062(2) 0.5226(3) 0.0352(8) Uani 1 1 d . . . . .
C1 C 0.4332(2) 0.4266(2) 0.7396(3) 0.0360(9) Uani 1 1 d . . . . .
H1 H 0.4838 0.4238 0.7252 0.058 Uiso 1 1 d . U . . .
C2 C 0.4109(3) 0.4354(3) 0.8486(3) 0.0481(12) Uani 1 1 d . . . . .
H2 H 0.4465 0.4391 0.9029 0.073 Uiso 1 1 d . U . . .
C3 C 0.3352(3) 0.4366(3) 0.8734(3) 0.0531(13) Uani 1 1 d . . . . .
H3 H 0.3189 0.4411 0.9447 0.080 Uiso 1 1 d . U . . .
C4 C 0.2835(2) 0.4296(3) 0.7894(3) 0.0439(11) Uani 1 1 d . . . . .
H4 H 0.2327 0.4305 0.8024 0.067 Uiso 1 1 d . U . . .
C5 C 0.3097(2) 0.4216(2) 0.6820(3) 0.0309(9) Uani 1 1 d . . . . .
C6 C 0.2601(2) 0.4148(2) 0.5854(3) 0.0311(9) Uani 1 1 d . . . . .
C7 C 0.1771(2) 0.4179(2) 0.5967(3) 0.0336(9) Uani 1 1 d . . . . .
C8 C 0.1375(2) 0.3589(3) 0.6466(4) 0.0454(10) Uani 1 1 d . . . . .
H8 H 0.1643 0.3180 0.6715 0.071 Uiso 1 1 d . U . . .
C9 C 0.0600(3) 0.3624(3) 0.6556(4) 0.0584(14) Uani 1 1 d . . . . .
H9 H 0.0342 0.3250 0.6889 0.092 Uiso 1 1 d . U . . .
C10 C 0.0217(3) 0.4233(4) 0.6151(4) 0.0606(15) Uani 1 1 d . . . . .
H10 H -0.0287 0.4275 0.6208 0.092 Uiso 1 1 d . U . . .
C11 C 0.0597(3) 0.4823(3) 0.5671(4) 0.0597(14) Uani 1 1 d . . . . .
H11 H 0.0344 0.5243 0.5443 0.090 Uiso 1 1 d . U . . .
C12 C 0.1379(3) 0.4796(3) 0.5575(4) 0.0466(11) Uani 1 1 d . . . . .
H12 H 0.1650 0.5203 0.5261 0.073 Uiso 1 1 d . U . . .
C13 C 0.2557(2) 0.3975(2) 0.3913(3) 0.0299(9) Uani 1 1 d . . . . .
C14 C 0.2253(2) 0.3279(2) 0.3655(3) 0.0376(10) Uani 1 1 d . . . . .
H14 H 0.2285 0.2903 0.4162 0.059 Uiso 1 1 d . U . . .
C15 C 0.1935(3) 0.3157(2) 0.2631(4) 0.0437(10) Uani 1 1 d . . . . .
H15 H 0.1760 0.2697 0.2430 0.068 Uiso 1 1 d . U . . .
C16 C 0.1913(2) 0.3742(3) 0.1895(3) 0.0450(11) Uani 1 1 d . . . . .
C17 C 0.2190(3) 0.4447(3) 0.2151(4) 0.0495(12) Uani 1 1 d . . . . .
H17 H 0.2159 0.4844 0.1654 0.075 Uiso 1 1 d . U . . .
C18 C 0.2519(3) 0.4562(3) 0.3165(3) 0.0423(10) Uani 1 1 d . . . . .
H18 H 0.2736 0.5034 0.3354 0.067 Uiso 1 1 d . U . . .
C19 C 0.5801(2) 0.4014(2) 0.5404(3) 0.0352(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
Br1 C16 1.902(4) . ?
Fe1 N1 1.970(3) 6_556 ?
Fe1 N1 1.970(3) . ?
Fe1 N2 1.957(3) . ?
Fe1 N2 1.957(3) 6_556 ?
Fe1 N3 1.961(3) 6_556 ?
Fe1 N3 1.961(3) . ?
S1 C19 1.633(4) . ?
N1 C1 1.328(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.294(4) . ?
N2 C13 1.442(5) . ?
N3 C19 1.148(5) . ?
C1 H1 0.914(4) . ?
C1 C2 1.389(5) . ?
C2 H2 0.915(4) . ?
C2 C3 1.371(6) . ?
C3 H3 0.916(4) . ?
C3 C4 1.375(6) . ?
C4 H4 0.913(4) . ?
C4 C5 1.392(5) . ?
C5 C6 1.470(5) . ?
C6 C7 1.474(5) . ?
C7 C8 1.395(6) . ?
C7 C12 1.378(6) . ?
C8 H8 0.917(5) . ?
C8 C9 1.375(6) . ?
C9 H9 0.899(5) . ?
C9 C10 1.365(8) . ?
C10 H10 0.898(5) . ?
C10 C11 1.370(8) . ?
C11 H11 0.909(5) . ?
C11 C12 1.388(7) . ?
C12 H12 0.945(5) . ?
C13 C14 1.378(6) . ?
C13 C18 1.381(6) . ?
C14 H14 0.908(4) . ?
C14 C15 1.381(6) . ?
C15 H15 0.904(4) . ?
C15 C16 1.368(6) . ?
C16 C17 1.373(6) . ?
C17 H17 0.928(4) . ?
C17 C18 1.378(6) . ?
C18 H18 0.948(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.88(18) . 6_556 ?
N2 Fe1 N1 80.51(12) 6_556 6_556 ?
N2 Fe1 N1 80.51(12) . . ?
N2 Fe1 N1 94.48(12) . 6_556 ?
N2 Fe1 N1 94.48(12) 6_556 . ?
N2 Fe1 N2 91.16(18) . 6_556 ?
N2 Fe1 N3 88.88(13) 6_556 . ?
N2 Fe1 N3 174.34(12) . . ?
N2 Fe1 N3 88.88(13) . 6_556 ?
N2 Fe1 N3 174.34(12) 6_556 6_556 ?
N3 Fe1 N1 93.85(13) 6_556 6_556 ?
N3 Fe1 N1 91.11(13) 6_556 . ?
N3 Fe1 N1 91.11(13) . 6_556 ?
N3 Fe1 N1 93.85(13) . . ?
N3 Fe1 N3 91.6(2) 6_556 . ?
C1 N1 Fe1 127.2(3) . . ?
C1 N1 C5 118.2(3) . . ?
C5 N1 Fe1 114.6(2) . . ?
C6 N2 Fe1 117.2(2) . . ?
C6 N2 C13 120.7(3) . . ?
C13 N2 Fe1 122.0(2) . . ?
C19 N3 Fe1 175.1(3) . . ?
N1 C1 H1 119.6(4) . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 H1 117.9(4) . . ?
C1 C2 H2 119.9(5) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.8(4) . . ?
C2 C3 H3 121.1(5) . . ?
C2 C3 C4 118.9(4) . . ?
C4 C3 H3 120.0(5) . . ?
C3 C4 H4 121.7(4) . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 119.4(4) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 123.9(3) . . ?
N2 C6 C5 113.8(3) . . ?
N2 C6 C7 125.1(3) . . ?
C5 C6 C7 121.1(3) . . ?
C8 C7 C6 120.9(4) . . ?
C12 C7 C6 119.9(4) . . ?
C12 C7 C8 119.3(4) . . ?
C7 C8 H8 118.2(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 121.6(5) . . ?
C8 C9 H9 120.5(6) . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 119.5(5) . . ?
C9 C10 H10 122.0(6) . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 117.2(6) . . ?
C10 C11 H11 120.7(5) . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 119.4(6) . . ?
C7 C12 C11 119.9(5) . . ?
C7 C12 H12 119.1(4) . . ?
C11 C12 H12 120.9(5) . . ?
C14 C13 N2 120.1(3) . . ?
C14 C13 C18 120.2(4) . . ?
C18 C13 N2 119.6(4) . . ?
C13 C14 H14 118.4(4) . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 121.5(4) . . ?
C14 C15 H15 121.6(4) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 119.6(4) . . ?
C15 C16 Br1 118.7(3) . . ?
C15 C16 C17 121.9(4) . . ?
C17 C16 Br1 119.5(3) . . ?
C16 C17 H17 121.3(4) . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 119.6(5) . . ?
C13 C18 H18 119.0(4) . . ?
C17 C18 C13 119.8(4) . . ?
C17 C18 H18 121.2(4) . . ?
N3 C19 S1 178.3(4) . . ?

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
Br1 C16 C17 C18 -177.9(4) . . . . ?
Fe1 N1 C1 C2 -179.8(3) . . . . ?
Fe1 N1 C5 C4 179.3(3) . . . . ?
Fe1 N1 C5 C6 -0.9(4) . . . . ?
Fe1 N2 C6 C5 0.4(4) . . . . ?
Fe1 N2 C6 C7 179.0(3) . . . . ?
Fe1 N2 C13 C14 99.8(4) . . . . ?
Fe1 N2 C13 C18 -75.9(4) . . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
N1 C5 C6 N2 0.3(5) . . . . ?
N1 C5 C6 C7 -178.3(4) . . . . ?
N2 C6 C7 C8 111.4(5) . . . . ?
N2 C6 C7 C12 -68.5(5) . . . . ?
N2 C13 C14 C15 -173.2(4) . . . . ?
N2 C13 C18 C17 174.5(4) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
C1 N1 C5 C6 179.0(3) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 N1 0.7(7) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
C4 C5 C6 N2 -179.9(4) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C5 N1 C1 C2 0.3(6) . . . . ?
C5 C6 C7 C8 -70.1(5) . . . . ?
C5 C6 C7 C12 110.0(5) . . . . ?
C6 N2 C13 C14 -77.2(5) . . . . ?
C6 N2 C13 C18 107.1(4) . . . . ?
C6 C7 C8 C9 -179.4(4) . . . . ?
C6 C7 C12 C11 179.4(4) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C7 C12 C11 -0.5(7) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C7 -0.5(8) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C13 N2 C6 C5 177.6(3) . . . . ?
C13 N2 C6 C7 -3.8(6) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C13 C18 C17 -1.2(7) . . . . ?
C14 C15 C16 Br1 179.1(3) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C18 C13 C14 C15 2.4(6) . . . . ?

_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 0.150 0.150 0.500 76.8 15.7 ?
2 0.350 0.650 0.750 76.8 14.2 ?
3 0.650 0.350 0.250 76.8 14.9 ?
4 0.850 0.850 0.000 76.8 15.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.967(14)
2 0.033(14)

####################################################################### 
# 
# 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_327brrt_0ma
_database_code_depnum_ccdc_archive 'CCDC 2009217'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H26 Br2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Br4 Fe2 N12 S4'
_chemical_formula_weight         1692.87
_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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.7390(4)
_cell_length_b                   17.7390(4)
_cell_length_c                   12.1851(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3834.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.6979.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            81914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3239
_reflns_number_total             3939
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.046(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.017
_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)+(0.0263P)²+3.1668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.954(16)
 0.046(16)
2. Others
 Fixed Uiso: H1(0.058) H2(0.073) H3(0.08) H4(0.067) H8(0.071) H9(0.092)
 H10(0.092) H11(0.09) H12(0.073) H14(0.059) H15(0.068) H17(0.075) H18(0.067)
 Fixed X: H1(0.483809) H2(0.446508) H3(0.318901) H4(0.232659) H8(0.16431)
 H9(0.03424) H10(-0.02872) H11(0.034439) H12(0.16503) H14(0.22854) H15(0.17599)
 H17(0.21594) H18(0.273629)
 Fixed Y: H1(0.42383) H2(0.439139) H3(0.44111) H4(0.430519) H8(0.31799)
 H9(0.32497) H10(0.42752) H11(0.52429) H12(0.52031) H14(0.29028) H15(0.26972)
 H17(0.484369) H18(0.50344)
 Fixed Z: Fe1(0.5) H1(0.725181) H2(0.902909) H3(0.944679) H4(0.80239)
 H8(0.67149) H9(0.688931) H10(0.620821) H11(0.54433) H12(0.52608) H14(0.41616)
 H15(0.24297) H17(0.165381) H18(0.3354)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -0, Ralpha = 0.055
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.14932(5) 0.35838(5) 0.04955(5) 0.1058(3) Uani 1 1 d . . . . .
Fe1 Fe 0.40718(3) 0.40718(3) 0.5000 0.0355(2) Uani 1 2 d S T P . .
S1 S 0.66983(9) 0.39532(10) 0.56881(17) 0.0856(6) Uani 1 1 d . . . . .
N1 N 0.38401(19) 0.41993(19) 0.6576(3) 0.0369(9) Uani 1 1 d . . . . .
N2 N 0.29631(18) 0.40799(19) 0.4939(3) 0.0327(7) Uani 1 1 d . . . . .
N3 N 0.5169(2) 0.4063(2) 0.5230(3) 0.0455(9) Uani 1 1 d . . . . .
C1 C 0.4326(2) 0.4267(3) 0.7396(4) 0.0447(11) Uani 1 1 d . . . . .
H1 H 0.4838 0.4238 0.7252 0.058 Uiso 1 1 d . U . . .
C2 C 0.4104(3) 0.4351(3) 0.8482(4) 0.0596(14) Uani 1 1 d . . . . .
H2 H 0.4465 0.4391 0.9029 0.073 Uiso 1 1 d . U . . .
C3 C 0.3352(3) 0.4366(4) 0.8727(4) 0.0635(16) Uani 1 1 d . . . . .
H3 H 0.3189 0.4411 0.9447 0.080 Uiso 1 1 d . U . . .
C4 C 0.2839(3) 0.4300(3) 0.7887(4) 0.0533(13) Uani 1 1 d . . . . .
H4 H 0.2327 0.4305 0.8024 0.067 Uiso 1 1 d . U . . .
C5 C 0.3099(2) 0.4222(3) 0.6814(3) 0.0381(11) Uani 1 1 d . . . . .
C6 C 0.2607(2) 0.4154(3) 0.5852(3) 0.0388(11) Uani 1 1 d . . . . .
C7 C 0.1776(2) 0.4184(3) 0.5968(3) 0.0416(11) Uani 1 1 d . . . . .
C8 C 0.1379(3) 0.3596(3) 0.6456(4) 0.0561(13) Uani 1 1 d . . . . .
H8 H 0.1643 0.3180 0.6715 0.071 Uiso 1 1 d . U . . .
C9 C 0.0607(3) 0.3634(4) 0.6554(5) 0.0727(18) Uani 1 1 d . . . . .
H9 H 0.0342 0.3250 0.6889 0.092 Uiso 1 1 d . U . . .
C10 C 0.0234(3) 0.4245(5) 0.6159(5) 0.0736(19) Uani 1 1 d . . . . .
H10 H -0.0287 0.4275 0.6208 0.092 Uiso 1 1 d . U . . .
C11 C 0.0611(4) 0.4837(4) 0.5700(5) 0.0734(18) Uani 1 1 d . . . . .
H11 H 0.0344 0.5243 0.5443 0.090 Uiso 1 1 d . U . . .
C12 C 0.1387(3) 0.4802(3) 0.5593(4) 0.0581(14) Uani 1 1 d . . . . .
H12 H 0.1650 0.5203 0.5261 0.073 Uiso 1 1 d . U . . .
C13 C 0.2560(2) 0.3981(3) 0.3919(3) 0.0355(10) Uani 1 1 d . . . . .
C14 C 0.2263(3) 0.3288(3) 0.3656(4) 0.0452(12) Uani 1 1 d . . . . .
H14 H 0.2285 0.2903 0.4162 0.059 Uiso 1 1 d . U . . .
C15 C 0.1945(3) 0.3168(3) 0.2630(4) 0.0537(13) Uani 1 1 d . . . . .
H15 H 0.1760 0.2697 0.2430 0.068 Uiso 1 1 d . U . . .
C16 C 0.1920(3) 0.3755(3) 0.1906(4) 0.0544(13) Uani 1 1 d . . . . .
C17 C 0.2192(3) 0.4455(3) 0.2168(4) 0.0603(15) Uani 1 1 d . . . . .
H17 H 0.2159 0.4844 0.1654 0.075 Uiso 1 1 d . U . . .
C18 C 0.2519(3) 0.4566(3) 0.3177(4) 0.0511(12) Uani 1 1 d . . . . .
H18 H 0.2736 0.5034 0.3354 0.067 Uiso 1 1 d . U . . .
C19 C 0.5801(3) 0.4014(2) 0.5408(4) 0.0437(11) 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
Br1 C16 1.903(4) . ?
Fe1 N1 1.977(3) 7_556 ?
Fe1 N1 1.977(3) . ?
Fe1 N2 1.968(3) 7_556 ?
Fe1 N2 1.968(3) . ?
Fe1 N3 1.966(4) 7_556 ?
Fe1 N3 1.966(4) . ?
S1 C19 1.631(5) . ?
N1 C1 1.326(5) . ?
N1 C5 1.348(5) . ?
N2 C6 1.286(5) . ?
N2 C13 1.444(5) . ?
N3 C19 1.147(5) . ?
C1 H1 0.926(4) . ?
C1 C2 1.388(6) . ?
C2 H2 0.927(5) . ?
C2 C3 1.367(7) . ?
C3 H3 0.927(5) . ?
C3 C4 1.374(7) . ?
C4 H4 0.925(5) . ?
C4 C5 1.392(6) . ?
C5 C6 1.466(6) . ?
C6 C7 1.482(6) . ?
C7 C8 1.392(7) . ?
C7 C12 1.374(7) . ?
C8 H8 0.930(5) . ?
C8 C9 1.375(7) . ?
C9 H9 0.923(6) . ?
C9 C10 1.359(9) . ?
C10 H10 0.928(6) . ?
C10 C11 1.364(9) . ?
C11 H11 0.916(6) . ?
C11 C12 1.384(8) . ?
C12 H12 0.943(6) . ?
C13 C14 1.377(6) . ?
C13 C18 1.377(6) . ?
C14 H14 0.920(5) . ?
C14 C15 1.387(6) . ?
C15 H15 0.930(5) . ?
C15 C16 1.366(7) . ?
C16 C17 1.371(7) . ?
C17 H17 0.933(5) . ?
C17 C18 1.374(7) . ?
C18 H18 0.941(5) . ?

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
N1 Fe1 N1 172.4(2) 7_556 . ?
N2 Fe1 N1 80.12(14) . . ?
N2 Fe1 N1 80.12(14) 7_556 7_556 ?
N2 Fe1 N1 94.52(14) 7_556 . ?
N2 Fe1 N1 94.52(14) . 7_556 ?
N2 Fe1 N2 90.9(2) 7_556 . ?
N3 Fe1 N1 93.91(15) 7_556 7_556 ?
N3 Fe1 N1 93.91(15) . . ?
N3 Fe1 N1 91.36(15) . 7_556 ?
N3 Fe1 N1 91.36(15) 7_556 . ?
N3 Fe1 N2 88.84(15) 7_556 . ?
N3 Fe1 N2 173.98(14) 7_556 7_556 ?
N3 Fe1 N2 88.84(15) . 7_556 ?
N3 Fe1 N2 173.98(14) . . ?
N3 Fe1 N3 92.0(2) . 7_556 ?
C1 N1 Fe1 127.4(3) . . ?
C1 N1 C5 118.0(4) . . ?
C5 N1 Fe1 114.5(3) . . ?
C6 N2 Fe1 117.3(3) . . ?
C6 N2 C13 120.9(3) . . ?
C13 N2 Fe1 121.8(3) . . ?
C19 N3 Fe1 175.2(4) . . ?
N1 C1 H1 119.3(4) . . ?
N1 C1 C2 122.9(4) . . ?
C2 C1 H1 117.7(5) . . ?
C1 C2 H2 119.8(5) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 121.1(5) . . ?
C2 C3 H3 120.8(5) . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3 120.4(5) . . ?
C3 C4 H4 121.0(5) . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 119.7(5) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 124.2(4) . . ?
N2 C6 C5 114.1(4) . . ?
N2 C6 C7 125.1(4) . . ?
C5 C6 C7 120.8(4) . . ?
C8 C7 C6 121.2(4) . . ?
C12 C7 C6 119.8(4) . . ?
C12 C7 C8 119.0(4) . . ?
C7 C8 H8 118.9(5) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 120.8(6) . . ?
C8 C9 H9 120.6(8) . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 119.8(6) . . ?
C9 C10 H10 120.6(8) . . ?
C9 C10 C11 121.4(5) . . ?
C11 C10 H10 118.0(8) . . ?
C10 C11 H11 119.5(7) . . ?
C10 C11 C12 119.4(6) . . ?
C12 C11 H11 121.0(7) . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.7(5) . . ?
C11 C12 H12 120.0(6) . . ?
C14 C13 N2 119.9(4) . . ?
C14 C13 C18 120.0(4) . . ?
C18 C13 N2 120.0(4) . . ?
C13 C14 H14 119.4(4) . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 120.5(5) . . ?
C14 C15 H15 121.2(5) . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 H15 120.2(5) . . ?
C15 C16 Br1 118.4(4) . . ?
C15 C16 C17 122.0(4) . . ?
C17 C16 Br1 119.7(4) . . ?
C16 C17 H17 119.4(5) . . ?
C16 C17 C18 119.1(5) . . ?
C18 C17 H17 121.5(6) . . ?
C13 C18 H18 119.6(5) . . ?
C17 C18 C13 120.1(5) . . ?
C17 C18 H18 120.2(5) . . ?
N3 C19 S1 178.7(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
Br1 C16 C17 C18 -178.0(4) . . . . ?
Fe1 N1 C1 C2 -179.7(4) . . . . ?
Fe1 N1 C5 C4 179.2(4) . . . . ?
Fe1 N1 C5 C6 -0.5(5) . . . . ?
Fe1 N2 C6 C5 0.0(5) . . . . ?
Fe1 N2 C6 C7 179.0(4) . . . . ?
Fe1 N2 C13 C14 99.6(4) . . . . ?
Fe1 N2 C13 C18 -75.8(5) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
N1 C5 C6 N2 0.3(6) . . . . ?
N1 C5 C6 C7 -178.7(4) . . . . ?
N2 C6 C7 C8 110.4(5) . . . . ?
N2 C6 C7 C12 -69.8(6) . . . . ?
N2 C13 C14 C15 -173.1(4) . . . . ?
N2 C13 C18 C17 174.5(5) . . . . ?
C1 N1 C5 C4 -1.1(7) . . . . ?
C1 N1 C5 C6 179.1(4) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 N1 0.8(8) . . . . ?
C3 C4 C5 C6 -179.4(5) . . . . ?
C4 C5 C6 N2 -179.4(5) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C5 N1 C1 C2 0.8(7) . . . . ?
C5 C6 C7 C8 -70.6(6) . . . . ?
C5 C6 C7 C12 109.2(5) . . . . ?
C6 N2 C13 C14 -78.2(6) . . . . ?
C6 N2 C13 C18 106.4(5) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C6 C7 C12 C11 -179.8(5) . . . . ?
C7 C8 C9 C10 0.9(9) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 -2.4(10) . . . . ?
C9 C10 C11 C12 2.7(10) . . . . ?
C10 C11 C12 C7 -1.4(9) . . . . ?
C12 C7 C8 C9 0.3(8) . . . . ?
C13 N2 C6 C5 177.9(4) . . . . ?
C13 N2 C6 C7 -3.1(7) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C14 C13 C18 C17 -0.9(8) . . . . ?
C14 C15 C16 Br1 179.4(4) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 1.9(9) . . . . ?
C16 C17 C18 C13 -1.2(9) . . . . ?
C18 C13 C14 C15 2.3(7) . . . . ?

_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 0.149 0.149 0.500 75.9 15.3 ?
2 0.351 0.649 0.750 75.9 13.9 ?
3 0.649 0.351 0.250 75.9 14.5 ?
4 0.851 0.851 0.000 75.9 15.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.954(16)
2 0.046(16)

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1979599'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H26 Cl2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Cl4 Fe2 N12 S4'
_chemical_formula_weight         1515.03
_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'
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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.586(3)
_cell_length_b                   17.586(3)
_cell_length_c                   12.194(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3771.2(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    68518
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8983.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            64481
_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         27.499
_diffrn_reflns_theta_min         3.082
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3847
_reflns_number_total             4335
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.049
_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)+(0.0278P)²+1.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C9(H9), C14(H14), C1(H1), C4(H4), C17(H17), C12(H12),
 C18(H18), C3(H3), C11(H11), C2(H2), C15(H15)
;
_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 0.09393(2) 0.09393(2) 0.0000 0.02966(12) Uani 1 2 d S T P . .
Cl1 Cl 0.13117(7) 0.35409(7) -0.43776(8) 0.0914(4) Uani 1 1 d . . . . .
S1 S -0.17129(5) 0.10617(6) -0.06420(11) 0.0798(4) Uani 1 1 d . . . . .
N3 N -0.01641(12) 0.09419(14) -0.02068(18) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.09244(12) 0.20496(11) -0.00609(17) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.08160(12) 0.11609(12) 0.15717(16) 0.0323(5) Uani 1 1 d . . . . .
C7 C 0.08226(17) 0.32465(15) 0.0980(2) 0.0357(6) Uani 1 1 d . . . . .
C6 C 0.08533(15) 0.24072(14) 0.0860(2) 0.0323(5) Uani 1 1 d . . . . .
C13 C 0.10054(16) 0.24652(14) -0.10733(19) 0.0311(5) Uani 1 1 d . . . . .
C19 C -0.08050(15) 0.09933(15) -0.0371(2) 0.0396(6) Uani 1 1 d . . . . .
C8 C 0.14228(18) 0.36388(18) 0.1459(3) 0.0481(7) Uani 1 1 d . . . . .
H8 H 0.1851 0.3373 0.1714 0.058 Uiso 1 1 calc R U . . .
C5 C 0.07935(15) 0.19101(14) 0.1824(2) 0.0333(6) Uani 1 1 d . . . . .
C16 C 0.1191(2) 0.31298(18) -0.3085(2) 0.0506(8) Uani 1 1 d . . . . .
C10 C 0.0768(3) 0.48091(18) 0.1193(3) 0.0603(10) Uani 1 1 d . . . . .
H10 H 0.0752 0.5342 0.1246 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1388(2) 0.44218(19) 0.1557(3) 0.0563(9) Uani 1 1 d . . . . .
H9 H 0.1796 0.4688 0.1877 0.068 Uiso 1 1 calc R U . . .
C14 C 0.03971(18) 0.25139(18) -0.1783(2) 0.0446(7) Uani 1 1 d . . . . .
H14 H -0.0079 0.2316 -0.1581 0.054 Uiso 1 1 calc R U . . .
C1 C 0.07551(16) 0.06627(16) 0.2394(2) 0.0406(6) Uani 1 1 d . . . . .
H1 H 0.0772 0.0141 0.2231 0.049 Uiso 1 1 calc R U . . .
C4 C 0.07195(19) 0.21666(17) 0.2891(2) 0.0455(7) Uani 1 1 d . . . . .
H4 H 0.0716 0.2690 0.3044 0.055 Uiso 1 1 calc R U . . .
C17 C 0.18025(17) 0.30849(18) -0.2393(3) 0.0479(7) Uani 1 1 d . . . . .
H17 H 0.2280 0.3275 -0.2608 0.058 Uiso 1 1 calc R U . . .
C12 C 0.01956(19) 0.36411(18) 0.0633(3) 0.0471(7) Uani 1 1 d . . . . .
H12 H -0.0215 0.3380 0.0315 0.056 Uiso 1 1 calc R U . . .
C18 C 0.17058(16) 0.27545(16) -0.1370(2) 0.0385(6) Uani 1 1 d . . . . .
H18 H 0.2117 0.2728 -0.0878 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0651(2) 0.16431(18) 0.3728(2) 0.0533(8) Uani 1 1 d . . . . .
H3 H 0.0594 0.1805 0.4459 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0166(2) 0.44233(19) 0.0749(3) 0.0583(9) Uani 1 1 d . . . . .
H11 H -0.0269 0.4691 0.0523 0.070 Uiso 1 1 calc R U . . .
C2 C 0.06674(19) 0.08839(18) 0.3478(2) 0.0505(8) Uani 1 1 d . . . . .
H2 H 0.0620 0.0517 0.4035 0.061 Uiso 1 1 calc R U . . .
C15 C 0.04920(19) 0.28562(19) -0.2795(2) 0.0516(8) Uani 1 1 d . . . . .
H15 H 0.0079 0.2900 -0.3280 0.062 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 N3 1.957(2) 6 ?
Fe1 N3 1.957(2) . ?
Fe1 N2 1.9542(19) . ?
Fe1 N2 1.9542(19) 6 ?
Fe1 N1 1.968(2) 6 ?
Fe1 N1 1.968(2) . ?
Cl1 C16 1.747(3) . ?
S1 C19 1.635(3) . ?
N3 C19 1.148(3) . ?
N2 C6 1.294(3) . ?
N2 C13 1.442(3) . ?
N1 C5 1.353(3) . ?
N1 C1 1.336(3) . ?
C7 C6 1.484(3) . ?
C7 C8 1.389(4) . ?
C7 C12 1.370(4) . ?
C6 C5 1.468(4) . ?
C13 C14 1.379(4) . ?
C13 C18 1.381(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.384(4) . ?
C5 C4 1.383(4) . ?
C16 C17 1.368(4) . ?
C16 C15 1.367(4) . ?
C10 H10 0.9400 . ?
C10 C9 1.361(5) . ?
C10 C11 1.368(5) . ?
C9 H9 0.9400 . ?
C14 H14 0.9400 . ?
C14 C15 1.383(4) . ?
C1 H1 0.9400 . ?
C1 C2 1.387(4) . ?
C4 H4 0.9400 . ?
C4 C3 1.380(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.387(4) . ?
C12 H12 0.9400 . ?
C12 C11 1.384(4) . ?
C18 H18 0.9400 . ?
C3 H3 0.9400 . ?
C3 C2 1.370(4) . ?
C11 H11 0.9400 . ?
C2 H2 0.9400 . ?
C15 H15 0.9400 . ?

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
N3 Fe1 N3 91.23(15) . 6 ?
N3 Fe1 N1 94.08(9) 6 . ?
N3 Fe1 N1 90.90(9) . . ?
N3 Fe1 N1 94.08(9) . 6 ?
N3 Fe1 N1 90.91(9) 6 6 ?
N2 Fe1 N3 174.73(9) . 6 ?
N2 Fe1 N3 174.74(9) 6 . ?
N2 Fe1 N3 88.82(10) . . ?
N2 Fe1 N3 88.82(10) 6 6 ?
N2 Fe1 N2 91.61(12) 6 . ?
N2 Fe1 N1 94.34(9) . 6 ?
N2 Fe1 N1 80.65(9) . . ?
N2 Fe1 N1 94.34(9) 6 . ?
N2 Fe1 N1 80.66(9) 6 6 ?
N1 Fe1 N1 172.87(13) . 6 ?
C19 N3 Fe1 174.9(2) . . ?
C6 N2 Fe1 117.00(17) . . ?
C6 N2 C13 120.5(2) . . ?
C13 N2 Fe1 122.53(16) . . ?
C5 N1 Fe1 114.68(17) . . ?
C1 N1 Fe1 127.59(18) . . ?
C1 N1 C5 117.7(2) . . ?
C8 C7 C6 120.5(3) . . ?
C12 C7 C6 120.2(3) . . ?
C12 C7 C8 119.3(3) . . ?
N2 C6 C7 124.9(2) . . ?
N2 C6 C5 114.4(2) . . ?
C5 C6 C7 120.7(2) . . ?
C14 C13 N2 119.5(2) . . ?
C14 C13 C18 120.3(2) . . ?
C18 C13 N2 119.9(2) . . ?
N3 C19 S1 178.4(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
N1 C5 C6 113.3(2) . . ?
N1 C5 C4 122.3(2) . . ?
C4 C5 C6 124.4(2) . . ?
C17 C16 Cl1 119.0(3) . . ?
C15 C16 Cl1 119.2(2) . . ?
C15 C16 C17 121.8(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.6 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C18 C17 120.0(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?

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
Fe1 N2 C6 C7 -179.4(2) . . . . ?
Fe1 N2 C6 C5 0.0(3) . . . . ?
Fe1 N2 C13 C14 76.7(3) . . . . ?
Fe1 N2 C13 C18 -97.7(3) . . . . ?
Fe1 N1 C5 C6 1.0(3) . . . . ?
Fe1 N1 C5 C4 -179.1(2) . . . . ?
Fe1 N1 C1 C2 -179.8(2) . . . . ?
Cl1 C16 C17 C18 -179.7(2) . . . . ?
Cl1 C16 C15 C14 178.5(3) . . . . ?
N2 C6 C5 N1 -0.6(3) . . . . ?
N2 C6 C5 C4 179.5(3) . . . . ?
N2 C13 C14 C15 -174.5(3) . . . . ?
N2 C13 C18 C17 173.3(2) . . . . ?
N1 C5 C4 C3 -1.3(5) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
C7 C6 C5 N1 178.7(2) . . . . ?
C7 C6 C5 C4 -1.1(4) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C7 C12 C11 C10 1.2(6) . . . . ?
C6 N2 C13 C14 -104.7(3) . . . . ?
C6 N2 C13 C18 80.9(3) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C6 C7 C12 C11 179.7(3) . . . . ?
C6 C5 C4 C3 178.5(3) . . . . ?
C13 N2 C6 C7 2.0(4) . . . . ?
C13 N2 C6 C5 -178.7(2) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C8 C7 C6 N2 -110.0(3) . . . . ?
C8 C7 C6 C5 70.7(4) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
C5 C4 C3 C2 0.8(5) . . . . ?
C16 C17 C18 C13 1.2(4) . . . . ?
C9 C10 C11 C12 -2.3(6) . . . . ?
C14 C13 C18 C17 -1.0(4) . . . . ?
C1 N1 C5 C6 -179.1(2) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
C4 C3 C2 C1 0.2(5) . . . . ?
C17 C16 C15 C14 -0.9(5) . . . . ?
C12 C7 C6 N2 70.9(4) . . . . ?
C12 C7 C6 C5 -108.4(3) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C11 C10 C9 C8 1.5(6) . . . . ?
C15 C16 C17 C18 -0.2(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 0.149 0.851 0.750 73.5 9.3 ?
2 0.244 0.244 0.500 31.2 1.7 ?
3 0.256 0.744 0.250 31.2 1.7 ?
4 0.351 0.351 1.000 73.5 9.4 ?
5 0.649 0.649 0.500 73.5 9.4 ?
6 0.744 0.256 0.750 31.2 1.7 ?
7 0.756 0.756 0.000 31.2 1.7 ?
8 0.851 0.149 0.250 73.5 9.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

####################################################################### 
# 
# 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_askb3502_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979600'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C38 H26 Cl2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Cl4 Fe2 N12 S4'
_chemical_formula_weight         1515.03
_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'
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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6560(7)
_cell_length_b                   17.6560(7)
_cell_length_c                   12.3860(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3861.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0802 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8961.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            78306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      348.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3057
_reflns_number_total             3946
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1097 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.040
_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)+(0.0384P)²+1.8863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.061) H2(0.077) H3(0.082) H4(0.07) H8(0.073) H9(0.091)
 H10(0.09) H11(0.087) H12(0.074) H14(0.068) H15(0.078) H17(0.071) H18(0.059)
 Fixed X: H1(0.484739) H2(0.447439) H3(0.31967) H4(0.23198) H8(0.162821)
 H9(0.03278) H10(-0.03135) H11(0.03292) H12(0.16279) H14(0.26809) H15(0.21021)
 H17(0.1734) H18(0.22841)
 Fixed Y: H1(0.42205) H2(0.436568) H3(0.439528) H4(0.4297) H8(0.522381)
 H9(0.52702) H10(0.42599) H11(0.32227) H12(0.316429) H14(0.50787) H15(0.49229)
 H17(0.274488) H18(0.289669)
 Fixed Z: Fe1(0.5) H1(0.276039) H2(0.097301) H3(0.05576) H4(0.19683)
 H8(0.464729) H9(0.443589) H10(0.37359) H11(0.3127) H12(0.33168) H14(0.65691)
 H15(0.82569) H17(0.760241) H18(0.58906)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -0, Ralpha = 0.083
;
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 0.40987(3) 0.40987(3) 0.5000 0.0572(2) Uani 1 2 d S T P . .
Cl1 Cl 0.14815(13) 0.37191(13) 0.92969(13) 0.1408(8) Uani 1 1 d . . . . .
S1 S 0.67375(10) 0.39193(12) 0.4331(2) 0.1309(8) Uani 1 1 d . . . . .
N1 N 0.38329(18) 0.41956(19) 0.3405(3) 0.0549(8) Uani 1 1 d . . . . .
N2 N 0.29414(16) 0.40933(17) 0.5038(2) 0.0476(7) Uani 1 1 d . . . . .
N3 N 0.5208(2) 0.4082(2) 0.4752(3) 0.0749(11) Uani 1 1 d . . . . .
C1 C 0.4311(2) 0.4246(3) 0.2583(4) 0.0688(11) Uani 1 1 d . . . . .
H1 H 0.4847 0.4220 0.2760 0.061 Uiso 1 1 d . U . . .
C2 C 0.4086(3) 0.4321(3) 0.1528(4) 0.0884(16) Uani 1 1 d . . . . .
H2 H 0.4474 0.4366 0.0973 0.077 Uiso 1 1 d . U . . .
C3 C 0.3337(3) 0.4341(4) 0.1295(4) 0.0930(18) Uani 1 1 d . . . . .
H3 H 0.3197 0.4395 0.0558 0.082 Uiso 1 1 d . U . . .
C4 C 0.2821(3) 0.4285(3) 0.2137(3) 0.0783(15) Uani 1 1 d . . . . .
H4 H 0.2320 0.4297 0.1968 0.070 Uiso 1 1 d . U . . .
C5 C 0.3086(2) 0.4213(2) 0.3177(3) 0.0536(10) Uani 1 1 d . . . . .
C6 C 0.2592(2) 0.4159(2) 0.4129(3) 0.0492(9) Uani 1 1 d . . . . .
C7 C 0.1753(2) 0.4186(3) 0.4004(3) 0.0570(10) Uani 1 1 d . . . . .
C8 C 0.1366(3) 0.4819(3) 0.4302(4) 0.0779(14) Uani 1 1 d . . . . .
H8 H 0.1628 0.5224 0.4647 0.073 Uiso 1 1 d . U . . .
C9 C 0.0584(3) 0.4855(4) 0.4179(5) 0.0957(19) Uani 1 1 d . . . . .
H9 H 0.0328 0.5270 0.4436 0.091 Uiso 1 1 d . U . . .
C10 C 0.0213(3) 0.4240(5) 0.3757(5) 0.0952(19) Uani 1 1 d . . . . .
H10 H -0.0314 0.4260 0.3736 0.090 Uiso 1 1 d . U . . .
C11 C 0.0590(3) 0.3630(4) 0.3437(5) 0.0886(17) Uani 1 1 d . . . . .
H11 H 0.0329 0.3223 0.3127 0.087 Uiso 1 1 d . U . . .
C12 C 0.1367(3) 0.3584(3) 0.3559(4) 0.0763(13) Uani 1 1 d . . . . .
H12 H 0.1628 0.3164 0.3317 0.074 Uiso 1 1 d . U . . .
C13 C 0.2527(2) 0.4021(2) 0.6032(3) 0.0521(9) Uani 1 1 d . . . . .
C14 C 0.2468(3) 0.4622(3) 0.6731(4) 0.0712(13) Uani 1 1 d . . . . .
H14 H 0.2681 0.5079 0.6569 0.068 Uiso 1 1 d . U . . .
C15 C 0.2145(3) 0.4530(3) 0.7735(4) 0.0839(15) Uani 1 1 d . . . . .
H15 H 0.2102 0.4923 0.8257 0.078 Uiso 1 1 d . U . . .
C16 C 0.1880(3) 0.3842(3) 0.8027(4) 0.0788(15) Uani 1 1 d . . . . .
C17 C 0.1925(3) 0.3236(3) 0.7352(4) 0.0755(13) Uani 1 1 d . . . . .
H17 H 0.1734 0.2745 0.7602 0.071 Uiso 1 1 d . U . . .
C18 C 0.2252(3) 0.3329(2) 0.6343(3) 0.0638(11) Uani 1 1 d . . . . .
H18 H 0.2284 0.2897 0.5891 0.059 Uiso 1 1 d . U . . .
C19 C 0.5840(3) 0.4012(2) 0.4580(4) 0.0713(12) 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 N1 2.037(3) 6_556 ?
Fe1 N1 2.037(3) . ?
Fe1 N2 2.044(3) . ?
Fe1 N2 2.044(3) 6_556 ?
Fe1 N3 1.983(4) 6_556 ?
Fe1 N3 1.983(4) . ?
Cl1 C16 1.737(5) . ?
S1 C19 1.623(6) . ?
N1 C1 1.326(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.289(5) . ?
N2 C13 1.438(5) . ?
N3 C19 1.143(6) . ?
C1 H1 0.973(4) . ?
C1 C2 1.373(6) . ?
C2 H2 0.974(5) . ?
C2 C3 1.353(7) . ?
C3 H3 0.951(5) . ?
C3 C4 1.388(6) . ?
C4 H4 0.910(5) . ?
C4 C5 1.376(6) . ?
C5 C6 1.470(5) . ?
C6 C7 1.490(5) . ?
C7 C8 1.360(6) . ?
C7 C12 1.379(6) . ?
C8 H8 0.952(5) . ?
C8 C9 1.392(7) . ?
C9 H9 0.918(6) . ?
C9 C10 1.371(9) . ?
C10 H10 0.931(5) . ?
C10 C11 1.326(9) . ?
C11 H11 0.936(6) . ?
C11 C12 1.382(7) . ?
C12 H12 0.923(5) . ?
C13 C14 1.373(6) . ?
C13 C18 1.371(6) . ?
C14 H14 0.912(5) . ?
C14 C15 1.378(7) . ?
C15 H15 0.952(5) . ?
C15 C16 1.350(7) . ?
C16 C17 1.361(7) . ?
C17 H17 0.981(5) . ?
C17 C18 1.386(6) . ?
C18 H18 0.949(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 168.12(19) 6_556 . ?
N1 Fe1 N2 93.46(13) 6_556 . ?
N1 Fe1 N2 78.03(13) . . ?
N1 Fe1 N2 78.03(13) 6_556 6_556 ?
N1 Fe1 N2 93.46(13) . 6_556 ?
N2 Fe1 N2 89.49(17) 6_556 . ?
N3 Fe1 N1 93.65(15) . 6_556 ?
N3 Fe1 N1 93.65(15) 6_556 . ?
N3 Fe1 N1 94.52(14) . . ?
N3 Fe1 N1 94.52(14) 6_556 6_556 ?
N3 Fe1 N2 89.22(15) . 6_556 ?
N3 Fe1 N2 172.35(14) 6_556 6_556 ?
N3 Fe1 N2 89.22(15) 6_556 . ?
N3 Fe1 N2 172.35(14) . . ?
N3 Fe1 N3 93.0(2) 6_556 . ?
C1 N1 Fe1 127.1(3) . . ?
C1 N1 C5 117.4(3) . . ?
C5 N1 Fe1 115.5(3) . . ?
C6 N2 Fe1 117.3(2) . . ?
C6 N2 C13 120.8(3) . . ?
C13 N2 Fe1 121.9(2) . . ?
C19 N3 Fe1 174.3(4) . . ?
N1 C1 H1 116.3(4) . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 120.1(4) . . ?
C1 C2 H2 118.3(5) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 122.4(5) . . ?
C2 C3 H3 117.5(5) . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 123.9(5) . . ?
C3 C4 H4 117.7(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 123.2(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 115.0(3) . . ?
N2 C6 C7 124.8(3) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 C6 120.6(4) . . ?
C7 C8 H8 119.7(5) . . ?
C7 C8 C9 120.4(5) . . ?
C9 C8 H8 119.8(6) . . ?
C8 C9 H9 119.1(7) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 122.0(6) . . ?
C9 C10 H10 117.2(7) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 121.6(8) . . ?
C10 C11 H11 120.0(6) . . ?
C10 C11 C12 120.9(6) . . ?
C12 C11 H11 119.2(7) . . ?
C7 C12 C11 119.3(5) . . ?
C7 C12 H12 120.2(5) . . ?
C11 C12 H12 120.5(5) . . ?
C14 C13 N2 120.7(4) . . ?
C18 C13 N2 120.0(4) . . ?
C18 C13 C14 119.0(4) . . ?
C13 C14 H14 120.9(5) . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 118.3(5) . . ?
C14 C15 H15 124.0(6) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 116.5(5) . . ?
C15 C16 Cl1 119.7(4) . . ?
C15 C16 C17 121.5(4) . . ?
C17 C16 Cl1 118.8(4) . . ?
C16 C17 H17 118.7(5) . . ?
C16 C17 C18 119.0(4) . . ?
C18 C17 H17 122.2(5) . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18 122.1(4) . . ?
C17 C18 H18 117.5(4) . . ?
N3 C19 S1 179.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -179.0(4) . . . . ?
Fe1 N1 C5 C4 179.3(4) . . . . ?
Fe1 N1 C5 C6 0.0(4) . . . . ?
Fe1 N2 C6 C5 1.3(4) . . . . ?
Fe1 N2 C6 C7 -178.4(3) . . . . ?
Fe1 N2 C13 C14 75.5(5) . . . . ?
Fe1 N2 C13 C18 -97.9(4) . . . . ?
Cl1 C16 C17 C18 -179.1(4) . . . . ?
N1 C1 C2 C3 -0.5(9) . . . . ?
N1 C5 C6 N2 -0.8(5) . . . . ?
N1 C5 C6 C7 178.8(3) . . . . ?
N2 C6 C7 C8 73.2(6) . . . . ?
N2 C6 C7 C12 -108.7(5) . . . . ?
N2 C13 C14 C15 -172.7(5) . . . . ?
N2 C13 C18 C17 173.0(4) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
C1 N1 C5 C6 -179.7(4) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C4 C5 C6 N2 179.9(4) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C5 N1 C1 C2 0.6(7) . . . . ?
C5 C6 C7 C8 -106.4(5) . . . . ?
C5 C6 C7 C12 71.7(5) . . . . ?
C6 N2 C13 C14 -104.3(5) . . . . ?
C6 N2 C13 C18 82.3(5) . . . . ?
C6 C7 C8 C9 179.4(5) . . . . ?
C6 C7 C12 C11 -179.0(5) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C7 C12 C11 -0.8(8) . . . . ?
C8 C9 C10 C11 -2.2(10) . . . . ?
C9 C10 C11 C12 2.6(10) . . . . ?
C10 C11 C12 C7 -1.1(9) . . . . ?
C12 C7 C8 C9 1.2(8) . . . . ?
C13 N2 C6 C5 -178.9(4) . . . . ?
C13 N2 C6 C7 1.5(6) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C13 C18 C17 -0.6(7) . . . . ?
C14 C15 C16 Cl1 179.3(5) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C18 C13 C14 C15 0.7(7) . . . . ?

_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 0.150 0.150 0.500 79.0 6.9 ?
2 0.241 0.759 0.750 31.9 0.0 ?
3 0.259 0.259 0.000 31.9 0.0 ?
4 0.350 0.650 0.250 79.0 6.7 ?
5 0.650 0.350 0.750 79.0 6.7 ?
6 0.741 0.741 0.500 31.9 0.0 ?
7 0.759 0.241 0.250 31.9 0.0 ?
8 0.850 0.850 1.000 79.0 6.8 ?

_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_327150
_database_code_depnum_ccdc_archive 'CCDC 1979605'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 Br2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Br2 Fe N6 S2'
_chemical_formula_weight         846.44
_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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.6160(17)
_cell_length_b                   17.6160(17)
_cell_length_c                   12.106(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3756.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17134
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0873 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.7788.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.085
_diffrn_ambient_temperature      148.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4093
_reflns_number_total             4300
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 1659 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.055
_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)+(0.0609P)²+1.3611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.058) H2(0.073) H3(0.08) H4(0.067) H8(0.071) H9(0.092)
 H10(0.092) H11(0.09) H12(0.073) H14(0.059) H15(0.068) H17(0.075) H18(0.067)
 Fixed X: H1(0.483809) H2(0.446508) H3(0.318901) H4(0.232659) H8(0.16431)
 H9(0.03424) H10(-0.02872) H11(0.034439) H12(0.16503) H14(0.22854) H15(0.17599)
 H17(0.21594) H18(0.273629)
 Fixed Y: H1(0.42383) H2(0.439139) H3(0.44111) H4(0.430519) H8(0.31799)
 H9(0.32497) H10(0.42752) H11(0.52429) H12(0.52031) H14(0.29028) H15(0.26972)
 H17(0.484369) H18(0.50344)
 Fixed Z: Fe1(0.5) H1(0.725181) H2(0.902909) H3(0.944679) H4(0.80239)
 H8(0.67149) H9(0.688931) H10(0.620821) H11(0.54433) H12(0.52608) H14(0.41616)
 H15(0.24297) H17(0.165381) H18(0.3354)
;
_atom_sites_solution_hydrogens   difmap
_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
Br1 Br 0.14775(3) 0.35448(3) 0.04598(3) 0.06071(17) Uani 1 1 d . . . . .
Fe1 Fe 0.40648(2) 0.40648(2) 0.5000 0.02384(15) Uani 1 2 d S T P . .
S1 S 0.67164(5) 0.39656(6) 0.56921(11) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.38400(15) 0.41942(14) 0.6580(2) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.29534(14) 0.40749(14) 0.4932(2) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.51656(15) 0.40628(16) 0.5217(2) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.43407(19) 0.4261(2) 0.7408(3) 0.0311(6) Uani 1 1 d . . . . .
H1 H 0.4838 0.4238 0.7252 0.058 Uiso 1 1 d . U . . .
C2 C 0.4121(2) 0.4350(2) 0.8502(3) 0.0369(8) Uani 1 1 d . . . . .
H2 H 0.4465 0.4391 0.9029 0.073 Uiso 1 1 d . U . . .
C3 C 0.3351(2) 0.4360(2) 0.8753(3) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.3189 0.4411 0.9447 0.080 Uiso 1 1 d . U . . .
C4 C 0.28257(19) 0.4285(2) 0.7908(3) 0.0345(7) Uani 1 1 d . . . . .
H4 H 0.2327 0.4305 0.8024 0.067 Uiso 1 1 d . U . . .
C5 C 0.30887(18) 0.42069(19) 0.6833(3) 0.0279(6) Uani 1 1 d . . . . .
C6 C 0.25929(17) 0.41409(18) 0.5859(3) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.17612(18) 0.41695(19) 0.5973(2) 0.0284(6) Uani 1 1 d . . . . .
C8 C 0.1366(2) 0.3577(2) 0.6491(3) 0.0359(7) Uani 1 1 d . . . . .
H8 H 0.1643 0.3180 0.6715 0.071 Uiso 1 1 d . U . . .
C9 C 0.0581(2) 0.3611(2) 0.6574(3) 0.0420(9) Uani 1 1 d . . . . .
H9 H 0.0342 0.3250 0.6889 0.092 Uiso 1 1 d . U . . .
C10 C 0.0192(2) 0.4218(3) 0.6143(3) 0.0448(10) Uani 1 1 d . . . . .
H10 H -0.0287 0.4275 0.6208 0.092 Uiso 1 1 d . U . . .
C11 C 0.0577(2) 0.4815(3) 0.5643(3) 0.0412(8) Uani 1 1 d . . . . .
H11 H 0.0344 0.5243 0.5443 0.090 Uiso 1 1 d . U . . .
C12 C 0.1361(2) 0.4792(2) 0.5552(3) 0.0357(7) Uani 1 1 d . . . . .
H12 H 0.1650 0.5203 0.5261 0.073 Uiso 1 1 d . U . . .
C13 C 0.25457(17) 0.39683(18) 0.3913(3) 0.0256(6) Uani 1 1 d . . . . .
C14 C 0.2237(2) 0.3268(2) 0.3668(3) 0.0323(7) Uani 1 1 d . . . . .
H14 H 0.2285 0.2903 0.4162 0.059 Uiso 1 1 d . U . . .
C15 C 0.1918(2) 0.3141(2) 0.2641(3) 0.0345(7) Uani 1 1 d . . . . .
H15 H 0.1760 0.2697 0.2430 0.068 Uiso 1 1 d . U . . .
C16 C 0.1901(2) 0.3729(2) 0.1887(3) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.2188(2) 0.4435(2) 0.2131(3) 0.0378(8) Uani 1 1 d . . . . .
H17 H 0.2159 0.4844 0.1654 0.075 Uiso 1 1 d . U . . .
C18 C 0.2518(2) 0.4555(2) 0.3147(3) 0.0327(7) Uani 1 1 d . . . . .
H18 H 0.2736 0.5034 0.3354 0.067 Uiso 1 1 d . U . . .
C19 C 0.58112(18) 0.40162(17) 0.5400(3) 0.0300(6) 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
Br1 C16 1.910(3) . ?
Fe1 N1 1.967(3) . ?
Fe1 N1 1.967(3) 6_556 ?
Fe1 N2 1.960(3) 6_556 ?
Fe1 N2 1.960(3) . ?
Fe1 N3 1.957(3) 6_556 ?
Fe1 N3 1.957(3) . ?
S1 C19 1.636(3) . ?
N1 C1 1.340(4) . ?
N1 C5 1.358(4) . ?
N2 C6 1.294(4) . ?
N2 C13 1.440(4) . ?
N3 C19 1.162(4) . ?
C1 H1 0.897(3) . ?
C1 C2 1.389(5) . ?
C2 H2 0.884(3) . ?
C2 C3 1.390(5) . ?
C3 H3 0.891(3) . ?
C3 C4 1.386(5) . ?
C4 H4 0.891(3) . ?
C4 C5 1.388(4) . ?
C5 C6 1.472(4) . ?
C6 C7 1.472(4) . ?
C7 C8 1.402(5) . ?
C7 C12 1.400(5) . ?
C8 H8 0.896(4) . ?
C8 C9 1.388(5) . ?
C9 H9 0.852(4) . ?
C9 C10 1.374(6) . ?
C10 H10 0.854(4) . ?
C10 C11 1.390(6) . ?
C11 H11 0.893(4) . ?
C11 C12 1.385(5) . ?
C12 H12 0.954(4) . ?
C13 C14 1.380(5) . ?
C13 C18 1.390(5) . ?
C14 H14 0.883(3) . ?
C14 C15 1.383(5) . ?
C15 H15 0.869(3) . ?
C15 C16 1.381(5) . ?
C16 C17 1.374(5) . ?
C17 H17 0.925(3) . ?
C17 C18 1.377(5) . ?
C18 H18 0.961(3) . ?

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
N1 Fe1 N1 173.07(15) . 6_556 ?
N2 Fe1 N1 94.41(11) . 6_556 ?
N2 Fe1 N1 94.41(11) 6_556 . ?
N2 Fe1 N1 80.70(11) 6_556 6_556 ?
N2 Fe1 N1 80.70(11) . . ?
N2 Fe1 N2 91.13(15) 6_556 . ?
N3 Fe1 N1 90.87(11) 6_556 . ?
N3 Fe1 N1 90.87(11) . 6_556 ?
N3 Fe1 N1 93.98(11) . . ?
N3 Fe1 N1 93.98(11) 6_556 6_556 ?
N3 Fe1 N2 89.06(11) 6_556 . ?
N3 Fe1 N2 174.67(11) 6_556 6_556 ?
N3 Fe1 N2 89.06(11) . 6_556 ?
N3 Fe1 N2 174.67(11) . . ?
N3 Fe1 N3 91.24(17) . 6_556 ?
C1 N1 Fe1 127.2(2) . . ?
C1 N1 C5 118.1(3) . . ?
C5 N1 Fe1 114.6(2) . . ?
C6 N2 Fe1 117.1(2) . . ?
C6 N2 C13 120.6(3) . . ?
C13 N2 Fe1 122.2(2) . . ?
C19 N3 Fe1 174.8(3) . . ?
N1 C1 H1 118.8(3) . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.6(3) . . ?
C1 C2 H2 120.4(4) . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.7(4) . . ?
C2 C3 H3 121.3(4) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 119.5(4) . . ?
C3 C4 H4 122.5(3) . . ?
C3 C4 C5 118.6(3) . . ?
C5 C4 H4 118.8(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 113.4(3) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C5 114.2(3) . . ?
N2 C6 C7 124.9(3) . . ?
C5 C6 C7 120.8(3) . . ?
C8 C7 C6 120.7(3) . . ?
C12 C7 C6 119.6(3) . . ?
C12 C7 C8 119.7(3) . . ?
C7 C8 H8 116.5(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 123.6(4) . . ?
C8 C9 H9 119.5(5) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.4(4) . . ?
C9 C10 H10 123.4(5) . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 115.7(5) . . ?
C10 C11 H11 122.2(4) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 117.5(4) . . ?
C7 C12 H12 117.4(3) . . ?
C11 C12 C7 119.7(4) . . ?
C11 C12 H12 122.7(4) . . ?
C14 C13 N2 119.8(3) . . ?
C14 C13 C18 120.5(3) . . ?
C18 C13 N2 119.5(3) . . ?
C13 C14 H14 117.9(3) . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 122.0(4) . . ?
C14 C15 H15 122.7(4) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 118.3(4) . . ?
C15 C16 Br1 118.6(3) . . ?
C17 C16 Br1 119.5(3) . . ?
C17 C16 C15 121.9(3) . . ?
C16 C17 H17 123.4(4) . . ?
C16 C17 C18 119.2(3) . . ?
C18 C17 H17 117.5(4) . . ?
C13 C18 H18 117.7(3) . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 122.5(4) . . ?
N3 C19 S1 178.3(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
Br1 C16 C17 C18 -177.6(3) . . . . ?
Fe1 N1 C1 C2 -179.9(3) . . . . ?
Fe1 N1 C5 C4 179.3(3) . . . . ?
Fe1 N1 C5 C6 -1.5(4) . . . . ?
Fe1 N2 C6 C5 0.6(4) . . . . ?
Fe1 N2 C6 C7 179.1(2) . . . . ?
Fe1 N2 C13 C14 100.1(3) . . . . ?
Fe1 N2 C13 C18 -74.9(4) . . . . ?
N1 C1 C2 C3 0.8(6) . . . . ?
N1 C5 C6 N2 0.6(4) . . . . ?
N1 C5 C6 C7 -178.0(3) . . . . ?
N2 C6 C7 C8 112.7(4) . . . . ?
N2 C6 C7 C12 -66.8(4) . . . . ?
N2 C13 C14 C15 -173.0(3) . . . . ?
N2 C13 C18 C17 174.2(3) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
C1 N1 C5 C6 179.1(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C4 C5 C6 N2 179.8(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C5 N1 C1 C2 -0.6(5) . . . . ?
C5 C6 C7 C8 -68.9(4) . . . . ?
C5 C6 C7 C12 111.7(4) . . . . ?
C6 N2 C13 C14 -76.1(4) . . . . ?
C6 N2 C13 C18 108.9(4) . . . . ?
C6 C7 C8 C9 -179.0(3) . . . . ?
C6 C7 C12 C11 179.0(3) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C13 N2 C6 C5 177.0(3) . . . . ?
C13 N2 C6 C7 -4.5(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C14 C15 C16 Br1 178.8(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C18 C13 C14 C15 1.9(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 0.149 0.149 0.500 74.4 35.9 ?
2 0.351 0.649 0.750 74.4 34.6 ?
3 0.649 0.351 0.250 74.4 35.2 ?
4 0.851 0.851 0.000 74.4 35.8 ?

_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_askbfe150_0ma
_database_code_depnum_ccdc_archive 'CCDC 1979597'
loop_
_audit_author_name
_audit_author_address
'Philippe Guionneau'
;University of Bordeaux
France
;
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H26 Cl2 Fe N6 S2)'
_chemical_formula_sum            'C76 H52 Cl4 Fe2 N12 S4'
_chemical_formula_weight         1515.03
_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'
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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.4989(11)
_cell_length_b                   17.4989(11)
_cell_length_c                   12.1221(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3711.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70438
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.044
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.952
_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                   ?
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                3018
_reflns_number_total             3668
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      0.969
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.061) H2(0.077) H3(0.082) H4(0.07) H8(0.073) H9(0.091)
 H10(0.09) H11(0.087) H12(0.074) H14(0.068) H15(0.078) H17(0.071) H18(0.059)
 Fixed X: H1(0.484739) H2(0.447439) H3(0.31967) H4(0.23198) H8(0.162821)
 H9(0.03278) H10(-0.03135) H11(0.03292) H12(0.16279) H14(0.26809) H15(0.21021)
 H17(0.1734) H18(0.22841)
 Fixed Y: H1(0.42205) H2(0.436568) H3(0.439528) H4(0.4297) H8(0.522381)
 H9(0.52702) H10(0.42599) H11(0.32227) H12(0.316429) H14(0.50787) H15(0.49229)
 H17(0.274488) H18(0.289669)
 Fixed Z: Fe1(0.5) H1(0.276039) H2(0.097301) H3(0.05576) H4(0.19683)
 H8(0.464729) H9(0.443589) H10(0.37359) H11(0.3127) H12(0.33168) H14(0.65691)
 H15(0.82569) H17(0.760241) H18(0.58906)
;
_atom_sites_solution_hydrogens   difmap
_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 0.40600(2) 0.40600(2) 0.5000 0.02049(16) Uani 1 2 d S T P . .
Cl1 Cl 0.14466(7) 0.36731(7) 0.94011(10) 0.0580(3) Uani 1 1 d . . . . .
S1 S 0.67343(6) 0.39421(7) 0.44086(13) 0.0635(4) Uani 1 1 d . . . . .
N1 N 0.38360(14) 0.41808(14) 0.3423(2) 0.0209(6) Uani 1 1 d . . . . .
N2 N 0.29467(13) 0.40728(14) 0.5063(2) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.51676(16) 0.40573(16) 0.4794(2) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.43374(18) 0.42420(19) 0.2590(3) 0.0274(7) Uani 1 1 d . . . . .
H1 H 0.4847 0.4220 0.2760 0.061 Uiso 1 1 d . U . . .
C2 C 0.4120(2) 0.4328(2) 0.1511(3) 0.0345(9) Uani 1 1 d . . . . .
H2 H 0.4474 0.4366 0.0973 0.077 Uiso 1 1 d . U . . .
C3 C 0.3357(2) 0.4342(2) 0.1249(3) 0.0376(9) Uani 1 1 d . . . . .
H3 H 0.3197 0.4395 0.0558 0.082 Uiso 1 1 d . U . . .
C4 C 0.28238(19) 0.4276(2) 0.2087(3) 0.0304(9) Uani 1 1 d . . . . .
H4 H 0.2320 0.4297 0.1968 0.070 Uiso 1 1 d . U . . .
C5 C 0.30883(17) 0.42017(18) 0.3161(3) 0.0209(7) Uani 1 1 d . . . . .
C6 C 0.25840(17) 0.41396(18) 0.4133(3) 0.0214(7) Uani 1 1 d . . . . .
C7 C 0.17452(18) 0.41708(19) 0.4016(3) 0.0245(8) Uani 1 1 d . . . . .
C8 C 0.1349(2) 0.4808(2) 0.4392(3) 0.0281(8) Uani 1 1 d . . . . .
H8 H 0.1628 0.5224 0.4647 0.073 Uiso 1 1 d . U . . .
C9 C 0.0559(2) 0.4832(2) 0.4278(3) 0.0363(10) Uani 1 1 d . . . . .
H9 H 0.0328 0.5270 0.4436 0.091 Uiso 1 1 d . U . . .
C10 C 0.0164(2) 0.4229(3) 0.3822(4) 0.0379(10) Uani 1 1 d . . . . .
H10 H -0.0314 0.4260 0.3736 0.090 Uiso 1 1 d . U . . .
C11 C 0.0558(2) 0.3606(2) 0.3436(3) 0.0357(10) Uani 1 1 d . . . . .
H11 H 0.0329 0.3223 0.3127 0.087 Uiso 1 1 d . U . . .
C12 C 0.1344(2) 0.3574(2) 0.3531(3) 0.0310(8) Uani 1 1 d . . . . .
H12 H 0.1628 0.3164 0.3317 0.074 Uiso 1 1 d . U . . .
C13 C 0.25303(17) 0.39926(19) 0.6078(3) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.2489(2) 0.4599(2) 0.6806(3) 0.0306(8) Uani 1 1 d . . . . .
H14 H 0.2681 0.5079 0.6569 0.068 Uiso 1 1 d . U . . .
C15 C 0.2142(2) 0.4502(2) 0.7832(3) 0.0350(10) Uani 1 1 d . . . . .
H15 H 0.2102 0.4923 0.8257 0.078 Uiso 1 1 d . U . . .
C16 C 0.18556(19) 0.3797(2) 0.8103(3) 0.0307(8) Uani 1 1 d . . . . .
C17 C 0.18961(19) 0.3191(2) 0.7392(3) 0.0297(8) Uani 1 1 d . . . . .
H17 H 0.1734 0.2745 0.7602 0.071 Uiso 1 1 d . U . . .
C18 C 0.22292(18) 0.3281(2) 0.6368(3) 0.0265(8) Uani 1 1 d . . . . .
H18 H 0.2284 0.2897 0.5891 0.059 Uiso 1 1 d . U . . .
C19 C 0.58118(19) 0.40047(17) 0.4654(3) 0.0281(8) 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 N1 1.963(3) . ?
Fe1 N1 1.963(3) 7_556 ?
Fe1 N2 1.950(2) 7_556 ?
Fe1 N2 1.950(2) . ?
Fe1 N3 1.954(3) . ?
Fe1 N3 1.954(3) 7_556 ?
Cl1 C16 1.742(4) . ?
S1 C19 1.645(4) . ?
N1 C1 1.342(4) . ?
N1 C5 1.347(4) . ?
N2 C6 1.299(4) . ?
N2 C13 1.437(4) . ?
N3 C19 1.144(4) . ?
C1 H1 0.917(3) . ?
C1 C2 1.370(5) . ?
C2 H2 0.902(4) . ?
C2 C3 1.372(5) . ?
C3 H3 0.889(4) . ?
C3 C4 1.385(5) . ?
C4 H4 0.894(3) . ?
C4 C5 1.388(5) . ?
C5 C6 1.477(5) . ?
C6 C7 1.476(4) . ?
C7 C8 1.390(5) . ?
C7 C12 1.389(5) . ?
C8 H8 0.930(4) . ?
C8 C9 1.389(5) . ?
C9 H9 0.888(4) . ?
C9 C10 1.376(6) . ?
C10 H10 0.844(4) . ?
C10 C11 1.374(6) . ?
C11 H11 0.866(4) . ?
C11 C12 1.381(5) . ?
C12 H12 0.909(4) . ?
C13 C14 1.381(5) . ?
C13 C18 1.396(5) . ?
C14 H14 0.949(4) . ?
C14 C15 1.394(5) . ?
C15 H15 0.901(4) . ?
C15 C16 1.372(5) . ?
C16 C17 1.369(5) . ?
C17 H17 0.869(3) . ?
C17 C18 1.381(5) . ?
C18 H18 0.893(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 172.55(15) 7_556 . ?
N2 Fe1 N1 94.11(11) 7_556 . ?
N2 Fe1 N1 94.11(11) . 7_556 ?
N2 Fe1 N1 80.65(12) . . ?
N2 Fe1 N1 80.65(12) 7_556 7_556 ?
N2 Fe1 N2 91.41(15) . 7_556 ?
N2 Fe1 N3 174.88(12) 7_556 7_556 ?
N2 Fe1 N3 88.92(11) . 7_556 ?
N2 Fe1 N3 174.88(12) . . ?
N2 Fe1 N3 88.92(11) 7_556 . ?
N3 Fe1 N1 94.23(11) . . ?
N3 Fe1 N1 90.99(11) . 7_556 ?
N3 Fe1 N1 90.99(11) 7_556 . ?
N3 Fe1 N1 94.23(11) 7_556 7_556 ?
N3 Fe1 N3 91.21(17) . 7_556 ?
C1 N1 Fe1 127.6(2) . . ?
C1 N1 C5 117.1(3) . . ?
C5 N1 Fe1 115.3(2) . . ?
C6 N2 Fe1 117.1(2) . . ?
C6 N2 C13 120.3(3) . . ?
C13 N2 Fe1 122.6(2) . . ?
C19 N3 Fe1 175.4(3) . . ?
N1 C1 H1 117.6(4) . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 119.3(4) . . ?
C1 C2 H2 120.5(4) . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2 120.0(4) . . ?
C2 C3 H3 121.9(4) . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 119.1(4) . . ?
C3 C4 H4 122.9(4) . . ?
C3 C4 C5 118.1(3) . . ?
C5 C4 H4 118.9(4) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 113.0(3) . . ?
C4 C5 C6 123.8(3) . . ?
N2 C6 C5 114.0(3) . . ?
N2 C6 C7 125.0(3) . . ?
C7 C6 C5 121.0(3) . . ?
C8 C7 C6 119.6(3) . . ?
C12 C7 C6 121.0(3) . . ?
C12 C7 C8 119.3(3) . . ?
C7 C8 H8 118.3(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 122.2(4) . . ?
C8 C9 H9 117.2(4) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 121.3(4) . . ?
C9 C10 H10 119.9(4) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.4(5) . . ?
C10 C11 H11 122.0(4) . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 117.7(4) . . ?
C7 C12 H12 115.9(3) . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 123.5(4) . . ?
C14 C13 N2 119.9(3) . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 N2 119.6(3) . . ?
C13 C14 H14 117.9(4) . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 122.1(4) . . ?
C14 C15 H15 116.5(4) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 124.6(4) . . ?
C15 C16 Cl1 118.6(3) . . ?
C17 C16 Cl1 119.5(3) . . ?
C17 C16 C15 121.8(3) . . ?
C16 C17 H17 119.6(4) . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.4(4) . . ?
C13 C18 H18 118.0(4) . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 H18 122.8(4) . . ?
N3 C19 S1 177.9(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
Fe1 N1 C1 C2 -179.8(3) . . . . ?
Fe1 N1 C5 C4 -179.3(3) . . . . ?
Fe1 N1 C5 C6 0.9(3) . . . . ?
Fe1 N2 C6 C5 -0.4(4) . . . . ?
Fe1 N2 C6 C7 -179.1(2) . . . . ?
Fe1 N2 C13 C14 75.6(4) . . . . ?
Fe1 N2 C13 C18 -98.7(3) . . . . ?
Cl1 C16 C17 C18 -179.1(3) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
N1 C5 C6 N2 -0.3(4) . . . . ?
N1 C5 C6 C7 178.5(3) . . . . ?
N2 C6 C7 C8 69.2(4) . . . . ?
N2 C6 C7 C12 -110.9(4) . . . . ?
N2 C13 C14 C15 -174.4(3) . . . . ?
N2 C13 C18 C17 173.6(3) . . . . ?
C1 N1 C5 C4 0.5(5) . . . . ?
C1 N1 C5 C6 -179.3(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
C4 C5 C6 N2 179.9(3) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
C5 C6 C7 C8 -109.4(4) . . . . ?
C5 C6 C7 C12 70.5(4) . . . . ?
C6 N2 C13 C14 -106.1(4) . . . . ?
C6 N2 C13 C18 79.6(4) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C6 C7 C12 C11 179.3(3) . . . . ?
C7 C8 C9 C10 1.4(6) . . . . ?
C8 C7 C12 C11 -0.9(6) . . . . ?
C8 C9 C10 C11 -2.4(7) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
C13 N2 C6 C5 -178.8(3) . . . . ?
C13 N2 C6 C7 2.5(5) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C14 C15 C16 Cl1 178.3(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?
C18 C13 C14 C15 -0.2(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 0.149 0.149 0.500 70.0 10.3 ?
2 0.242 0.758 0.750 23.2 0.0 ?
3 0.258 0.258 0.000 23.2 0.0 ?
4 0.351 0.649 0.250 70.0 10.0 ?
5 0.649 0.351 0.750 70.0 10.0 ?
6 0.742 0.742 0.500 23.2 0.0 ?
7 0.758 0.242 0.250 23.2 0.0 ?
8 0.851 0.851 1.000 70.0 10.1 ?

_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_mob422
_database_code_depnum_ccdc_archive 'CCDC 1978236'
loop_
_audit_author_name
_audit_author_address
'Franc Perdih'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 Br2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Br2 Fe N6 S2'
_chemical_formula_weight         846.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.7700(8)
_cell_length_b                   17.7700(8)
_cell_length_c                   12.1810(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3846.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3358
_cell_measurement_theta_max      26.7000
_cell_measurement_theta_min      3.2410

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.613
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            12472
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4407
_reflns_number_gt                2975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_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_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+1.6395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4407
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.14926(5) 0.35874(5) 0.04949(5) 0.1083(3) Uani 1 1 d . . . . .
Fe1 Fe 0.40725(4) 0.40725(4) 0.500000 0.0386(2) Uani 1 2 d S T P . .
S1 S 0.66924(9) 0.39547(11) 0.57081(15) 0.0824(5) Uani 1 1 d . . . . .
N1 N 0.3841(2) 0.4196(2) 0.6577(2) 0.0392(9) Uani 1 1 d . . . . .
N2 N 0.2967(2) 0.4085(2) 0.4939(3) 0.0357(8) Uani 1 1 d . . . . .
N3 N 0.5168(2) 0.4066(2) 0.5232(3) 0.0459(10) Uani 1 1 d . . . . .
C1 C 0.4328(3) 0.4261(3) 0.7404(3) 0.0475(12) Uani 1 1 d . . . . .
H1 H 0.483999 0.424947 0.724648 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4106(3) 0.4345(3) 0.8484(4) 0.0611(15) Uani 1 1 d . . . . .
H2 H 0.446313 0.438719 0.903869 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3354(3) 0.4364(3) 0.8728(4) 0.0661(17) Uani 1 1 d . . . . .
H3 H 0.319375 0.442116 0.944955 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2840(3) 0.4298(3) 0.7891(3) 0.0542(14) Uani 1 1 d . . . . .
H4 H 0.232652 0.430559 0.803827 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3102(3) 0.4220(3) 0.6814(3) 0.0413(12) Uani 1 1 d . . . . .
C6 C 0.2603(3) 0.4156(3) 0.5854(3) 0.0396(11) Uani 1 1 d . . . . .
C7 C 0.1782(3) 0.4188(3) 0.5964(3) 0.0447(12) Uani 1 1 d . . . . .
C8 C 0.1382(3) 0.3599(3) 0.6458(4) 0.0579(13) Uani 1 1 d . . . . .
H8 H 0.163833 0.318031 0.672339 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0614(4) 0.3636(4) 0.6550(5) 0.0751(19) Uani 1 1 d . . . . .
H9 H 0.035141 0.324437 0.688072 0.090 Uiso 1 1 calc R U . . .
C10 C 0.0238(4) 0.4242(5) 0.6162(5) 0.077(2) Uani 1 1 d . . . . .
H10 H -0.028429 0.425673 0.620867 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0613(4) 0.4830(4) 0.5705(5) 0.0764(19) Uani 1 1 d . . . . .
H11 H 0.034895 0.525069 0.546434 0.092 Uiso 1 1 calc R U . . .
C12 C 0.1393(3) 0.4803(3) 0.5597(4) 0.0604(15) Uani 1 1 d . . . . .
H12 H 0.164971 0.520200 0.527512 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2556(2) 0.3984(3) 0.3914(3) 0.0375(11) Uani 1 1 d . . . . .
C14 C 0.2264(3) 0.3293(3) 0.3653(4) 0.0493(13) Uani 1 1 d . . . . .
H14 H 0.227928 0.290412 0.416388 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1948(3) 0.3173(3) 0.2631(4) 0.0560(14) Uani 1 1 d . . . . .
H15 H 0.175952 0.270227 0.244239 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1917(3) 0.3760(3) 0.1901(4) 0.0583(15) Uani 1 1 d . . . . .
C17 C 0.2190(3) 0.4457(3) 0.2164(4) 0.0617(16) Uani 1 1 d . . . . .
H17 H 0.214954 0.485308 0.166857 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2526(3) 0.4567(3) 0.3176(4) 0.0553(14) Uani 1 1 d . . . . .
H18 H 0.272947 0.503282 0.335567 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5802(3) 0.4018(3) 0.5416(3) 0.0453(12) 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
Br1 C16 1.896(4) . ?
Fe1 N2 1.965(4) . ?
Fe1 N2 1.965(4) 7_556 ?
Fe1 N3 1.967(4) 7_556 ?
Fe1 N3 1.967(4) . ?
Fe1 N1 1.977(3) 7_556 ?
Fe1 N1 1.977(3) . ?
S1 C19 1.626(6) . ?
N1 C1 1.333(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.295(5) . ?
N2 C13 1.457(5) . ?
N3 C19 1.152(6) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(6) . ?
C6 C7 1.467(6) . ?
C7 C12 1.368(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.353(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.370(7) . ?
C13 C18 1.372(7) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(7) . ?
C17 C18 1.383(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 91.4(2) . 7_556 ?
N2 Fe1 N3 88.74(16) . 7_556 ?
N2 Fe1 N3 173.90(13) 7_556 7_556 ?
N2 Fe1 N3 173.90(13) . . ?
N2 Fe1 N3 88.74(16) 7_556 . ?
N3 Fe1 N3 91.8(3) 7_556 . ?
N2 Fe1 N1 94.40(14) . 7_556 ?
N2 Fe1 N1 80.07(14) 7_556 7_556 ?
N3 Fe1 N1 93.84(14) 7_556 7_556 ?
N3 Fe1 N1 91.62(15) . 7_556 ?
N2 Fe1 N1 80.07(14) . . ?
N2 Fe1 N1 94.40(14) 7_556 . ?
N3 Fe1 N1 91.63(15) 7_556 . ?
N3 Fe1 N1 93.85(14) . . ?
N1 Fe1 N1 172.1(2) 7_556 . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Fe1 127.5(3) . . ?
C5 N1 Fe1 114.6(3) . . ?
C6 N2 C13 119.9(4) . . ?
C6 N2 Fe1 117.9(3) . . ?
C13 N2 Fe1 122.2(3) . . ?
C19 N3 Fe1 175.0(4) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 114.5(4) . . ?
C4 C5 C6 123.6(4) . . ?
N2 C6 C7 125.4(4) . . ?
N2 C6 C5 113.0(4) . . ?
C7 C6 C5 121.5(4) . . ?
C12 C7 C8 118.8(5) . . ?
C12 C7 C6 120.2(5) . . ?
C8 C7 C6 121.0(5) . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.0(6) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 120.6(4) . . ?
C14 C13 N2 119.9(4) . . ?
C18 C13 N2 119.2(4) . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 Br1 119.9(4) . . ?
C15 C16 Br1 118.6(4) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 119.6(5) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N3 C19 S1 178.5(4) . . ?

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
C5 N1 C1 C2 0.5(7) . . . . ?
Fe1 N1 C1 C2 -179.9(4) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
Fe1 N1 C5 C4 179.4(4) . . . . ?
C1 N1 C5 C6 179.1(4) . . . . ?
Fe1 N1 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 N1 1.0(8) . . . . ?
C3 C4 C5 C6 -179.1(5) . . . . ?
C13 N2 C6 C7 -3.6(7) . . . . ?
Fe1 N2 C6 C7 179.0(4) . . . . ?
C13 N2 C6 C5 177.5(4) . . . . ?
Fe1 N2 C6 C5 0.2(5) . . . . ?
N1 C5 C6 N2 0.2(6) . . . . ?
C4 C5 C6 N2 -179.7(5) . . . . ?
N1 C5 C6 C7 -178.7(4) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
N2 C6 C7 C12 -69.8(6) . . . . ?
C5 C6 C7 C12 108.9(5) . . . . ?
N2 C6 C7 C8 111.1(5) . . . . ?
C5 C6 C7 C8 -70.2(6) . . . . ?
C12 C7 C8 C9 1.1(7) . . . . ?
C6 C7 C8 C9 -179.7(5) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C9 C10 C11 -1.9(10) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
C8 C7 C12 C11 -0.8(7) . . . . ?
C6 C7 C12 C11 -179.9(5) . . . . ?
C10 C11 C12 C7 -0.8(9) . . . . ?
C6 N2 C13 C14 -78.5(6) . . . . ?
Fe1 N2 C13 C14 98.7(5) . . . . ?
C6 N2 C13 C18 107.4(5) . . . . ?
Fe1 N2 C13 C18 -75.3(5) . . . . ?
C18 C13 C14 C15 1.2(8) . . . . ?
N2 C13 C14 C15 -172.8(4) . . . . ?
C13 C14 C15 C16 -1.5(8) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C14 C15 C16 Br1 179.3(4) . . . . ?
C15 C16 C17 C18 2.1(9) . . . . ?
Br1 C16 C17 C18 -177.4(4) . . . . ?
C14 C13 C18 C17 0.7(8) . . . . ?
N2 C13 C18 C17 174.7(5) . . . . ?
C16 C17 C18 C13 -2.4(9) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_sample1324150k
_database_code_depnum_ccdc_archive 'CCDC 1979617'
loop_
_audit_author_name
_audit_author_address
'Philippe GUIONNEAU' 'University of Bordeaux'
_audit_update_record             
;
2022-05-08 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H32 Fe N6 S2)'
_chemical_formula_sum            'C80 H64 Fe2 N12 S4'
_chemical_formula_weight         1433.37
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   17.5623(8)
_cell_length_b                   17.5623(8)
_cell_length_c                   12.1023(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3732.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.56
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0724 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.9209.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            152102
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4095
_reflns_number_total             4278
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.067
_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)+(0.0351P)²+1.1293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.991(15)
 0.009(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.09487(2) 0.09487(2) 0.0000 0.01814(10) Uani 1 2 d S T P . .
S1 S 0.10240(4) -0.17024(3) -0.07390(7) 0.04366(17) Uani 1 1 d . . . . .
N1 N 0.11630(9) 0.08179(9) 0.15776(13) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.09442(9) 0.20577(9) 0.00533(13) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.09488(11) -0.01550(9) -0.02113(13) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.06588(12) 0.07427(12) 0.24014(17) 0.0257(4) Uani 1 1 d . . . . .
H1 H 0.0131 0.0761 0.2232 0.031 Uiso 1 1 calc R U . . .
C2 C 0.08786(13) 0.06394(14) 0.34941(17) 0.0314(5) Uani 1 1 d . . . . .
H2 H 0.0506 0.0574 0.4056 0.038 Uiso 1 1 calc R U . . .
C3 C 0.16417(14) 0.06322(15) 0.37544(18) 0.0352(5) Uani 1 1 d . . . . .
H3 H 0.1803 0.0572 0.4499 0.042 Uiso 1 1 calc R U . . .
C4 C 0.21708(13) 0.07135(15) 0.29145(17) 0.0316(5) Uani 1 1 d . . . . .
H4 H 0.2701 0.0706 0.3071 0.038 Uiso 1 1 calc R U . . .
C5 C 0.19116(11) 0.08055(12) 0.18415(16) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.08823(12) 0.24129(11) -0.08784(15) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.08627(13) 0.32528(11) -0.10016(15) 0.0230(4) Uani 1 1 d . . . . .
C8 C 0.14592(14) 0.36346(13) -0.15085(19) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.1883 0.3359 -0.1787 0.037 Uiso 1 1 calc R U . . .
C9 C 0.14331(16) 0.44216(14) -0.1606(2) 0.0364(6) Uani 1 1 d . . . . .
H9 H 0.1843 0.4686 -0.1946 0.044 Uiso 1 1 calc R U . . .
C10 C 0.08152(17) 0.48213(13) -0.1212(2) 0.0373(6) Uani 1 1 d . . . . .
H10 H 0.0805 0.5361 -0.1267 0.045 Uiso 1 1 calc R U . . .
C11 C 0.02109(16) 0.44399(14) -0.0736(2) 0.0359(5) Uani 1 1 d . . . . .
H11 H -0.0220 0.4716 -0.0482 0.043 Uiso 1 1 calc R U . . .
C12 C 0.02315(14) 0.36574(13) -0.06269(18) 0.0287(5) Uani 1 1 d . . . . .
H12 H -0.0184 0.3396 -0.0297 0.034 Uiso 1 1 calc R U . . .
C13 C 0.10517(12) 0.24781(11) 0.10661(15) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.17502(12) 0.28086(13) 0.12959(17) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.2144 0.2804 0.0758 0.032 Uiso 1 1 calc R U . . .
C15 C 0.18708(14) 0.31452(13) 0.23128(19) 0.0313(5) Uani 1 1 d . . . . .
H15 H 0.2352 0.3368 0.2468 0.038 Uiso 1 1 calc R U . . .
C16 C 0.13041(15) 0.31660(13) 0.31131(18) 0.0329(5) Uani 1 1 d . . . . .
C17 C 0.06052(16) 0.28447(15) 0.28539(19) 0.0364(6) Uani 1 1 d . . . . .
H17 H 0.0205 0.2864 0.3382 0.044 Uiso 1 1 calc R U . . .
C18 C 0.04756(13) 0.24971(13) 0.18456(19) 0.0289(5) Uani 1 1 d . . . . .
H18 H -0.0005 0.2273 0.1690 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1446(2) 0.35268(19) 0.4227(2) 0.0550(8) Uani 1 1 d . . . . .
H19A H 0.1146 0.3262 0.4790 0.082 Uiso 1 1 calc R U . . .
H19B H 0.1297 0.4064 0.4203 0.082 Uiso 1 1 calc R U . . .
H19C H 0.1988 0.3488 0.4409 0.082 Uiso 1 1 calc R U . . .
C20 C 0.09875(11) -0.07964(11) -0.04137(16) 0.0240(4) 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 N1 1.9595(15) . ?
Fe1 N1 1.9595(15) 6 ?
Fe1 N2 1.9487(15) . ?
Fe1 N2 1.9488(15) 6 ?
Fe1 N3 1.9552(17) . ?
Fe1 N3 1.9553(17) 6 ?
S1 C20 1.640(2) . ?
N1 C1 1.340(3) . ?
N1 C5 1.353(3) . ?
N2 C6 1.293(2) . ?
N2 C13 1.443(2) . ?
N3 C20 1.155(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.467(3) 6 ?
C6 C5 1.467(3) 6 ?
C6 C7 1.483(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 C18 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 C17 1.387(4) . ?
C16 C19 1.510(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N1 Fe1 N1 173.94(10) . 6 ?
N2 Fe1 N1 94.92(7) 6 6 ?
N2 Fe1 N1 94.92(7) . . ?
N2 Fe1 N1 80.78(7) . 6 ?
N2 Fe1 N1 80.79(7) 6 . ?
N2 Fe1 N2 90.53(10) . 6 ?
N2 Fe1 N3 174.38(7) 6 6 ?
N2 Fe1 N3 89.51(7) . 6 ?
N2 Fe1 N3 174.38(7) . . ?
N2 Fe1 N3 89.51(7) 6 . ?
N3 Fe1 N1 93.61(7) . 6 ?
N3 Fe1 N1 93.61(7) 6 . ?
N3 Fe1 N1 90.64(7) 6 6 ?
N3 Fe1 N1 90.64(7) . . ?
N3 Fe1 N3 90.99(11) . 6 ?
C1 N1 Fe1 127.56(14) . . ?
C1 N1 C5 117.70(17) . . ?
C5 N1 Fe1 114.74(13) . . ?
C6 N2 Fe1 116.97(13) . . ?
C6 N2 C13 120.31(16) . . ?
C13 N2 Fe1 122.60(12) . . ?
C20 N3 Fe1 174.18(17) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.50(19) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.84(19) . . ?
N1 C5 C6 113.21(17) . 6 ?
C4 C5 C6 123.94(18) . 6 ?
N2 C6 C5 114.27(17) . 6 ?
N2 C6 C7 124.71(17) . . ?
C5 C6 C7 120.99(16) 6 . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 C12 119.9(2) . . ?
C12 C7 C6 119.55(19) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 N2 120.04(18) . . ?
C18 C13 N2 119.72(19) . . ?
C18 C13 C14 120.03(19) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 121.0(2) . . ?
C17 C16 C15 117.7(2) . . ?
C17 C16 C19 121.3(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 S1 178.03(19) . . ?

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 N1 C1 C2 178.85(17) . . . . ?
Fe1 N1 C5 C4 -179.61(18) . . . . ?
Fe1 N1 C5 C6 -0.9(2) . . . 6 ?
Fe1 N2 C6 C5 1.4(2) . . . 6 ?
Fe1 N2 C6 C7 179.53(16) . . . . ?
Fe1 N2 C13 C14 102.03(19) . . . . ?
Fe1 N2 C13 C18 -72.7(2) . . . . ?
N1 C1 C2 C3 1.7(4) . . . . ?
N2 C6 C7 C8 112.1(2) . . . . ?
N2 C6 C7 C12 -69.4(3) . . . . ?
N2 C13 C14 C15 -173.68(19) . . . . ?
N2 C13 C18 C17 174.4(2) . . . . ?
C1 N1 C5 C4 0.5(3) . . . . ?
C1 N1 C5 C6 179.26(18) . . . 6 ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . 6 ?
C5 N1 C1 C2 -1.3(3) . . . . ?
C5 C6 C7 C8 -69.9(3) 6 . . . ?
C5 C6 C7 C12 108.6(2) 6 . . . ?
C6 N2 C13 C14 -74.1(3) . . . . ?
C6 N2 C13 C18 111.2(2) . . . . ?
C6 C7 C8 C9 -179.4(2) . . . . ?
C6 C7 C12 C11 179.8(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C7 C12 C11 -1.7(3) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C12 C7 C8 C9 2.1(3) . . . . ?
C13 N2 C6 C5 177.73(18) . . . 6 ?
C13 N2 C6 C7 -4.2(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C19 179.2(3) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C19 C16 C17 C18 -178.5(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 0.146 0.854 0.250 70.7 11.6 ?
2 0.233 0.233 0.500 27.0 0.7 ?
3 0.267 0.733 0.750 27.0 0.8 ?
4 0.354 0.354 0.000 70.7 11.4 ?
5 0.646 0.646 0.500 70.7 11.5 ?
6 0.733 0.267 0.250 27.0 0.7 ?
7 0.767 0.767 1.000 27.0 0.8 ?
8 0.854 0.146 0.750 70.7 11.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.991(15)
2 0.009(15)

