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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_at1034a_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2034611'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_publcif_datablock.id            {1b9d9368-c4a0-4425-a2de-4599eaaa43ea}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Fe N2 S'
_chemical_formula_sum            'C22 H14 Fe N2 S'
_chemical_formula_weight         394.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4489(12)
_cell_length_b                   7.4086(12)
_cell_length_c                   32.085(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.571(8)
_cell_angle_gamma                90
_cell_volume                     1767.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      33.24
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.01
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.05
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3092
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3092
_reflns_number_gt                2241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.4149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_number_reflns         3092
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_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 0.98651(15) 0.22718(15) -0.09942(3) 0.0214(3) Uani 1 1 d . . . . .
S1 S 0.4127(3) 0.3733(3) 0.04655(6) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.4237(9) 0.3455(9) 0.09784(19) 0.0248(16) Uani 1 1 d . . . . .
N4 N 0.6487(9) 0.1549(9) 0.0759(2) 0.0261(16) Uani 1 1 d . . . . .
C3 C 0.5548(10) 0.2271(11) 0.1067(2) 0.0246(18) Uani 1 1 d . . . . .
C5 C 0.5860(10) 0.2219(11) 0.0405(2) 0.0240(18) Uani 1 1 d . . . . .
C6 C 0.5968(11) 0.1717(10) 0.1494(3) 0.0219(18) Uani 1 1 d . . . . .
C7 C 0.6342(11) 0.1127(11) 0.1833(3) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.6786(11) 0.0418(11) 0.2241(2) 0.0249(19) Uani 1 1 d . . . . .
C9 C 0.5824(11) 0.0861(11) 0.2580(3) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.485993 0.169696 0.254256 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6203(12) 0.0145(12) 0.2970(3) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.550843 0.047062 0.319651 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7627(12) -0.1071(12) 0.3027(3) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.791254 -0.157053 0.329581 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8634(12) -0.1556(13) 0.2693(3) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.958903 -0.239920 0.273424 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8251(12) -0.0821(12) 0.2305(3) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.895841 -0.113412 0.207968 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6549(10) 0.1814(10) 0.0008(3) 0.0250(19) Uani 1 1 d . . . . .
C15 C 0.7123(10) 0.1495(11) -0.0329(2) 0.0243(19) Uani 1 1 d . . . . .
C16 C 0.7761(10) 0.1066(11) -0.0720(3) 0.0253(19) Uani 1 1 d . . . . .
C17 C 0.7165(11) 0.1861(11) -0.1114(2) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.622804 0.281950 -0.115852 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8134(11) 0.1025(11) -0.1428(2) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.801058 0.131503 -0.173297 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9337(11) -0.0241(11) -0.1239(2) 0.0233(18) Uani 1 1 d . . . . .
H19 H 1.020323 -0.099942 -0.138850 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9156(10) -0.0237(10) -0.0803(3) 0.0208(18) Uani 1 1 d . . . . .
H20 H 0.983837 -0.100570 -0.059156 0.025 Uiso 1 1 calc R U . . .
C21 C 1.0373(11) 0.4996(11) -0.0967(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.945411 0.597874 -0.099702 0.038 Uiso 1 1 calc R U . . .
C22 C 1.0983(11) 0.4156(11) -0.0590(3) 0.029(2) Uani 1 1 d . . . . .
H22 H 1.057218 0.444272 -0.030708 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2308(11) 0.2826(13) -0.0683(3) 0.037(2) Uani 1 1 d . . . . .
H23 H 1.298673 0.202598 -0.047710 0.045 Uiso 1 1 calc R U . . .
C24 C 1.2451(11) 0.2852(12) -0.1118(3) 0.035(2) Uani 1 1 d . . . . .
H24 H 1.325819 0.206404 -0.127722 0.042 Uiso 1 1 calc R U . . .
C25 C 1.1273(10) 0.4191(11) -0.1294(3) 0.027(2) Uani 1 1 d . . . . .
H25 H 1.110881 0.451158 -0.159677 0.033 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 C24 2.037(8) . ?
Fe1 C20 2.037(8) . ?
Fe1 C25 2.043(8) . ?
Fe1 C22 2.046(8) . ?
Fe1 C17 2.046(8) . ?
Fe1 C16 2.049(8) . ?
Fe1 C19 2.049(8) . ?
Fe1 C21 2.054(8) . ?
Fe1 C18 2.057(8) . ?
Fe1 C23 2.063(8) . ?
S1 N2 1.655(6) . ?
S1 C5 1.730(8) . ?
N2 C3 1.330(10) . ?
N4 C5 1.299(9) . ?
N4 C3 1.357(9) . ?
C3 C6 1.444(11) . ?
C5 C14 1.434(11) . ?
C6 C7 1.190(11) . ?
C7 C8 1.430(11) . ?
C8 C9 1.380(11) . ?
C8 C13 1.431(12) . ?
C9 C10 1.371(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.210(10) . ?
C15 C16 1.406(11) . ?
C16 C17 1.439(11) . ?
C16 C20 1.454(10) . ?
C17 C18 1.418(11) . ?
C17 H17 1.0000 . ?
C18 C19 1.408(11) . ?
C18 H18 1.0000 . ?
C19 C20 1.415(11) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C21 C22 1.408(12) . ?
C21 C25 1.413(11) . ?
C21 H21 1.0000 . ?
C22 C23 1.438(12) . ?
C22 H22 1.0000 . ?
C23 C24 1.409(12) . ?
C23 H23 1.0000 . ?
C24 C25 1.418(12) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?

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
C24 Fe1 C20 121.2(3) . . ?
C24 Fe1 C25 40.7(3) . . ?
C20 Fe1 C25 158.0(3) . . ?
C24 Fe1 C22 68.1(3) . . ?
C20 Fe1 C22 122.3(3) . . ?
C25 Fe1 C22 67.8(3) . . ?
C24 Fe1 C17 157.6(3) . . ?
C20 Fe1 C17 69.5(3) . . ?
C25 Fe1 C17 122.8(3) . . ?
C22 Fe1 C17 125.2(3) . . ?
C24 Fe1 C16 159.0(4) . . ?
C20 Fe1 C16 41.7(3) . . ?
C25 Fe1 C16 159.1(3) . . ?
C22 Fe1 C16 108.5(3) . . ?
C17 Fe1 C16 41.1(3) . . ?
C24 Fe1 C19 106.1(3) . . ?
C20 Fe1 C19 40.5(3) . . ?
C25 Fe1 C19 122.9(3) . . ?
C22 Fe1 C19 157.4(3) . . ?
C17 Fe1 C19 68.3(3) . . ?
C16 Fe1 C19 68.6(3) . . ?
C24 Fe1 C21 68.1(3) . . ?
C20 Fe1 C21 159.0(3) . . ?
C25 Fe1 C21 40.3(3) . . ?
C22 Fe1 C21 40.2(3) . . ?
C17 Fe1 C21 109.3(3) . . ?
C16 Fe1 C21 123.6(3) . . ?
C19 Fe1 C21 160.0(3) . . ?
C24 Fe1 C18 121.5(3) . . ?
C20 Fe1 C18 68.3(3) . . ?
C25 Fe1 C18 108.2(3) . . ?
C22 Fe1 C18 161.5(3) . . ?
C17 Fe1 C18 40.4(3) . . ?
C16 Fe1 C18 68.3(3) . . ?
C19 Fe1 C18 40.1(3) . . ?
C21 Fe1 C18 125.2(3) . . ?
C24 Fe1 C23 40.2(3) . . ?
C20 Fe1 C23 105.9(3) . . ?
C25 Fe1 C23 68.1(4) . . ?
C22 Fe1 C23 41.0(3) . . ?
C17 Fe1 C23 161.4(3) . . ?
C16 Fe1 C23 123.7(4) . . ?
C19 Fe1 C23 120.6(3) . . ?
C21 Fe1 C23 68.2(3) . . ?
C18 Fe1 C23 156.2(3) . . ?
N2 S1 C5 92.3(3) . . ?
C3 N2 S1 106.5(5) . . ?
C5 N4 C3 108.3(7) . . ?
N2 C3 N4 120.6(7) . . ?
N2 C3 C6 120.2(7) . . ?
N4 C3 C6 119.2(7) . . ?
N4 C5 C14 124.6(7) . . ?
N4 C5 S1 112.3(5) . . ?
C14 C5 S1 123.1(6) . . ?
C7 C6 C3 174.8(8) . . ?
C6 C7 C8 179.8(9) . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 C13 117.9(8) . . ?
C7 C8 C13 119.9(7) . . ?
C10 C9 C8 122.6(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.8(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.3(9) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C5 179.1(9) . . ?
C14 C15 C16 178.0(9) . . ?
C15 C16 C17 126.1(8) . . ?
C15 C16 C20 126.7(8) . . ?
C17 C16 C20 107.2(7) . . ?
C15 C16 Fe1 126.5(6) . . ?
C17 C16 Fe1 69.3(5) . . ?
C20 C16 Fe1 68.7(4) . . ?
C18 C17 C16 107.6(7) . . ?
C18 C17 Fe1 70.2(5) . . ?
C16 C17 Fe1 69.5(5) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe1 C17 H17 126.2 . . ?
C19 C18 C17 108.9(7) . . ?
C19 C18 Fe1 69.7(4) . . ?
C17 C18 Fe1 69.4(5) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe1 C18 H18 125.6 . . ?
C18 C19 C20 109.1(7) . . ?
C18 C19 Fe1 70.2(5) . . ?
C20 C19 Fe1 69.3(4) . . ?
C18 C19 H19 125.4 . . ?
C20 C19 H19 125.4 . . ?
Fe1 C19 H19 125.4 . . ?
C19 C20 C16 107.2(7) . . ?
C19 C20 Fe1 70.2(4) . . ?
C16 C20 Fe1 69.6(4) . . ?
C19 C20 H20 126.4 . . ?
C16 C20 H20 126.4 . . ?
Fe1 C20 H20 126.4 . . ?
C22 C21 C25 108.0(8) . . ?
C22 C21 Fe1 69.6(5) . . ?
C25 C21 Fe1 69.4(5) . . ?
C22 C21 H21 126.0 . . ?
C25 C21 H21 126.0 . . ?
Fe1 C21 H21 126.0 . . ?
C21 C22 C23 108.4(7) . . ?
C21 C22 Fe1 70.2(5) . . ?
C23 C22 Fe1 70.1(5) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe1 C22 H22 125.8 . . ?
C24 C23 C22 106.8(8) . . ?
C24 C23 Fe1 68.9(5) . . ?
C22 C23 Fe1 68.9(5) . . ?
C24 C23 H23 126.6 . . ?
C22 C23 H23 126.6 . . ?
Fe1 C23 H23 126.6 . . ?
C23 C24 C25 108.7(8) . . ?
C23 C24 Fe1 70.9(5) . . ?
C25 C24 Fe1 69.9(5) . . ?
C23 C24 H24 125.6 . . ?
C25 C24 H24 125.6 . . ?
Fe1 C24 H24 125.6 . . ?
C21 C25 C24 108.1(8) . . ?
C21 C25 Fe1 70.3(5) . . ?
C24 C25 Fe1 69.4(5) . . ?
C21 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Fe1 C25 H25 126.0 . . ?

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 S1 N2 C3 0.2(6) . . . . ?
S1 N2 C3 N4 -0.2(9) . . . . ?
S1 N2 C3 C6 -179.1(6) . . . . ?
C5 N4 C3 N2 0.0(10) . . . . ?
C5 N4 C3 C6 178.9(7) . . . . ?
C3 N4 C5 C14 178.2(7) . . . . ?
C3 N4 C5 S1 0.2(8) . . . . ?
N2 S1 C5 N4 -0.3(6) . . . . ?
N2 S1 C5 C14 -178.3(7) . . . . ?
C7 C8 C9 C10 177.9(8) . . . . ?
C13 C8 C9 C10 -1.0(13) . . . . ?
C8 C9 C10 C11 0.5(13) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C10 C11 C12 C13 1.0(14) . . . . ?
C11 C12 C13 C8 -1.4(14) . . . . ?
C9 C8 C13 C12 1.4(13) . . . . ?
C7 C8 C13 C12 -177.5(8) . . . . ?
C15 C16 C17 C18 -179.2(8) . . . . ?
C20 C16 C17 C18 1.7(9) . . . . ?
Fe1 C16 C17 C18 60.1(5) . . . . ?
C15 C16 C17 Fe1 120.7(8) . . . . ?
C20 C16 C17 Fe1 -58.4(5) . . . . ?
C16 C17 C18 C19 -1.1(9) . . . . ?
Fe1 C17 C18 C19 58.6(6) . . . . ?
C16 C17 C18 Fe1 -59.7(6) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
Fe1 C18 C19 C20 58.5(5) . . . . ?
C17 C18 C19 Fe1 -58.5(6) . . . . ?
C18 C19 C20 C16 1.0(9) . . . . ?
Fe1 C19 C20 C16 60.1(5) . . . . ?
C18 C19 C20 Fe1 -59.1(5) . . . . ?
C15 C16 C20 C19 179.2(8) . . . . ?
C17 C16 C20 C19 -1.6(8) . . . . ?
Fe1 C16 C20 C19 -60.5(5) . . . . ?
C15 C16 C20 Fe1 -120.3(8) . . . . ?
C17 C16 C20 Fe1 58.8(5) . . . . ?
C25 C21 C22 C23 1.0(9) . . . . ?
Fe1 C21 C22 C23 60.0(6) . . . . ?
C25 C21 C22 Fe1 -59.0(6) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
Fe1 C22 C23 C24 58.7(6) . . . . ?
C21 C22 C23 Fe1 -60.1(6) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
Fe1 C23 C24 C25 59.9(6) . . . . ?
C22 C23 C24 Fe1 -58.7(6) . . . . ?
C22 C21 C25 C24 -0.2(9) . . . . ?
Fe1 C21 C25 C24 -59.3(6) . . . . ?
C22 C21 C25 Fe1 59.1(6) . . . . ?
C23 C24 C25 C21 -0.6(9) . . . . ?
Fe1 C24 C25 C21 59.9(6) . . . . ?
C23 C24 C25 Fe1 -60.5(6) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.119




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT957_a
_database_code_depnum_ccdc_archive 'CCDC 2034612'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_publcif_datablock.id            {c9514825-69d4-4637-a60c-4ac32d0a20bb}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H9 Fe I N2 S'
_chemical_formula_sum            'C14 H9 Fe I N2 S'
_chemical_formula_weight         420.04

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'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0436(10)
_cell_length_b                   14.8358(12)
_cell_length_c                   7.5107(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.413(4)
_cell_angle_gamma                90
_cell_volume                     1341.58(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6889
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      32.43
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.565
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31160
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.373
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2340
_reflns_number_gt                1838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+2.0328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_number_reflns         2340
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
I6 I 0.06788(3) 0.65811(2) 0.94232(5) 0.02855(12) Uani 1 1 d . . . . .
Fe1 Fe 0.76547(5) 0.56916(4) 0.50159(9) 0.01797(17) Uani 1 1 d . . . . .
S1 S 0.41706(10) 0.70708(9) 1.10387(17) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.2797(3) 0.7183(3) 1.1099(5) 0.0243(10) Uani 1 1 d . . . . .
N4 N 0.3049(3) 0.6116(3) 0.8849(5) 0.0199(9) Uani 1 1 d . . . . .
C3 C 0.2390(4) 0.6637(3) 0.9885(6) 0.0211(11) Uani 1 1 d . . . . .
C5 C 0.4095(4) 0.6288(3) 0.9345(6) 0.0203(11) Uani 1 1 d . . . . .
C7 C 0.5039(4) 0.5904(3) 0.8535(6) 0.0213(11) Uani 1 1 d . . . . .
C8 C 0.5859(4) 0.5604(3) 0.7883(6) 0.0218(11) Uani 1 1 d . . . . .
C9 C 0.6839(4) 0.5225(3) 0.7173(6) 0.0203(11) Uani 1 1 d . . . . .
C10 C 0.6891(4) 0.4542(3) 0.5802(6) 0.0223(11) Uani 1 1 d . . . . .
H10 H 0.624218 0.424517 0.518798 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8021(4) 0.4358(3) 0.5513(6) 0.0248(12) Uani 1 1 d . . . . .
H11 H 0.831053 0.391789 0.462869 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8682(4) 0.4930(3) 0.6639(6) 0.0248(11) Uani 1 1 d . . . . .
H12 H 0.951239 0.495622 0.668469 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7960(4) 0.5465(3) 0.7659(6) 0.0237(11) Uani 1 1 d . . . . .
H13 H 0.819132 0.592851 0.856159 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6812(4) 0.6773(3) 0.3955(7) 0.0268(12) Uani 1 1 d . . . . .
H14 H 0.610059 0.702519 0.440012 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7892(4) 0.7039(3) 0.4526(7) 0.0269(12) Uani 1 1 d . . . . .
H15 H 0.807760 0.751155 0.543467 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8666(4) 0.6507(3) 0.3583(6) 0.0227(11) Uani 1 1 d . . . . .
H16 H 0.949305 0.654247 0.371164 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8059(4) 0.5913(3) 0.2430(6) 0.0209(11) Uani 1 1 d . . . . .
H17 H 0.838545 0.546087 0.160659 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6906(4) 0.6082(3) 0.2643(6) 0.0256(11) Uani 1 1 d . . . . .
H18 H 0.627863 0.576761 0.200612 0.031 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
I6 C3 2.083(5) . ?
Fe1 C10 2.032(5) . ?
Fe1 C9 2.037(4) . ?
Fe1 C13 2.038(5) . ?
Fe1 C17 2.040(4) . ?
Fe1 C16 2.042(5) . ?
Fe1 C14 2.049(5) . ?
Fe1 C15 2.053(5) . ?
Fe1 C12 2.054(5) . ?
Fe1 C11 2.060(5) . ?
Fe1 C18 2.060(5) . ?
S1 N2 1.664(4) . ?
S1 C5 1.723(5) . ?
N2 C3 1.306(6) . ?
N4 C5 1.329(6) . ?
N4 C3 1.366(6) . ?
C5 C7 1.422(6) . ?
C7 C8 1.199(6) . ?
C8 C9 1.423(7) . ?
C9 C13 1.436(6) . ?
C9 C10 1.446(6) . ?
C10 C11 1.410(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.428(7) . ?
C11 H11 1.0000 . ?
C12 C13 1.417(7) . ?
C12 H12 1.0000 . ?
C13 H13 1.0000 . ?
C14 C15 1.416(7) . ?
C14 C18 1.429(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.423(7) . ?
C15 H15 1.0000 . ?
C16 C17 1.425(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.423(7) . ?
C17 H17 1.0000 . ?
C18 H18 1.0000 . ?

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
C10 Fe1 C9 41.64(18) . . ?
C10 Fe1 C13 69.56(19) . . ?
C9 Fe1 C13 41.26(18) . . ?
C10 Fe1 C17 122.16(19) . . ?
C9 Fe1 C17 160.55(19) . . ?
C13 Fe1 C17 155.80(19) . . ?
C10 Fe1 C16 158.51(19) . . ?
C9 Fe1 C16 157.87(19) . . ?
C13 Fe1 C16 121.01(19) . . ?
C17 Fe1 C16 40.85(18) . . ?
C10 Fe1 C14 123.1(2) . . ?
C9 Fe1 C14 109.37(19) . . ?
C13 Fe1 C14 125.7(2) . . ?
C17 Fe1 C14 68.35(19) . . ?
C16 Fe1 C14 68.11(19) . . ?
C10 Fe1 C15 159.2(2) . . ?
C9 Fe1 C15 123.06(19) . . ?
C13 Fe1 C15 108.2(2) . . ?
C17 Fe1 C15 68.60(19) . . ?
C16 Fe1 C15 40.66(19) . . ?
C14 Fe1 C15 40.37(19) . . ?
C10 Fe1 C12 68.68(19) . . ?
C9 Fe1 C12 68.68(18) . . ?
C13 Fe1 C12 40.50(18) . . ?
C17 Fe1 C12 119.94(19) . . ?
C16 Fe1 C12 106.26(19) . . ?
C14 Fe1 C12 161.2(2) . . ?
C15 Fe1 C12 123.8(2) . . ?
C10 Fe1 C11 40.30(19) . . ?
C9 Fe1 C11 68.55(19) . . ?
C13 Fe1 C11 68.4(2) . . ?
C17 Fe1 C11 105.82(19) . . ?
C16 Fe1 C11 122.49(19) . . ?
C14 Fe1 C11 157.6(2) . . ?
C15 Fe1 C11 159.6(2) . . ?
C12 Fe1 C11 40.61(19) . . ?
C10 Fe1 C18 107.2(2) . . ?
C9 Fe1 C18 125.1(2) . . ?
C13 Fe1 C18 162.5(2) . . ?
C17 Fe1 C18 40.61(19) . . ?
C16 Fe1 C18 68.38(19) . . ?
C14 Fe1 C18 40.68(19) . . ?
C15 Fe1 C18 68.4(2) . . ?
C12 Fe1 C18 155.8(2) . . ?
C11 Fe1 C18 120.9(2) . . ?
N2 S1 C5 93.0(2) . . ?
C3 N2 S1 106.0(3) . . ?
C5 N4 C3 107.0(4) . . ?
N2 C3 N4 122.3(4) . . ?
N2 C3 I6 119.6(3) . . ?
N4 C3 I6 118.0(3) . . ?
N4 C5 C7 124.4(4) . . ?
N4 C5 S1 111.6(3) . . ?
C7 C5 S1 123.9(4) . . ?
C8 C7 C5 177.5(5) . . ?
C7 C8 C9 177.6(5) . . ?
C8 C9 C13 126.2(4) . . ?
C8 C9 C10 126.5(4) . . ?
C13 C9 C10 107.3(4) . . ?
C8 C9 Fe1 125.8(3) . . ?
C13 C9 Fe1 69.4(3) . . ?
C10 C9 Fe1 69.0(2) . . ?
C11 C10 C9 107.7(4) . . ?
C11 C10 Fe1 70.9(3) . . ?
C9 C10 Fe1 69.3(3) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C10 C11 C12 108.7(4) . . ?
C10 C11 Fe1 68.8(3) . . ?
C12 C11 Fe1 69.5(3) . . ?
C10 C11 H11 125.6 . . ?
C12 C11 H11 125.6 . . ?
Fe1 C11 H11 125.6 . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 Fe1 69.1(3) . . ?
C11 C12 Fe1 69.9(3) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe1 C12 H12 125.9 . . ?
C12 C13 C9 108.0(4) . . ?
C12 C13 Fe1 70.4(3) . . ?
C9 C13 Fe1 69.3(3) . . ?
C12 C13 H13 126.0 . . ?
C9 C13 H13 126.0 . . ?
Fe1 C13 H13 126.0 . . ?
C15 C14 C18 108.7(4) . . ?
C15 C14 Fe1 70.0(3) . . ?
C18 C14 Fe1 70.1(3) . . ?
C15 C14 H14 125.6 . . ?
C18 C14 H14 125.6 . . ?
Fe1 C14 H14 125.6 . . ?
C14 C15 C16 107.6(4) . . ?
C14 C15 Fe1 69.7(3) . . ?
C16 C15 Fe1 69.2(3) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
Fe1 C15 H15 126.2 . . ?
C15 C16 C17 108.2(4) . . ?
C15 C16 Fe1 70.1(3) . . ?
C17 C16 Fe1 69.5(3) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
Fe1 C16 H16 125.9 . . ?
C18 C17 C16 108.1(4) . . ?
C18 C17 Fe1 70.4(3) . . ?
C16 C17 Fe1 69.6(3) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe1 C17 H17 126.0 . . ?
C17 C18 C14 107.3(4) . . ?
C17 C18 Fe1 69.0(3) . . ?
C14 C18 Fe1 69.3(3) . . ?
C17 C18 H18 126.3 . . ?
C14 C18 H18 126.3 . . ?
Fe1 C18 H18 126.3 . . ?

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 S1 N2 C3 0.3(3) . . . . ?
S1 N2 C3 N4 -0.3(5) . . . . ?
S1 N2 C3 I6 -178.1(2) . . . . ?
C5 N4 C3 N2 0.1(6) . . . . ?
C5 N4 C3 I6 177.9(3) . . . . ?
C3 N4 C5 C7 -177.5(4) . . . . ?
C3 N4 C5 S1 0.1(5) . . . . ?
N2 S1 C5 N4 -0.2(4) . . . . ?
N2 S1 C5 C7 177.4(4) . . . . ?
C8 C9 C10 C11 -179.5(4) . . . . ?
C13 C9 C10 C11 1.8(5) . . . . ?
Fe1 C9 C10 C11 60.8(3) . . . . ?
C8 C9 C10 Fe1 119.7(5) . . . . ?
C13 C9 C10 Fe1 -59.1(3) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
Fe1 C10 C11 C12 58.1(3) . . . . ?
C9 C10 C11 Fe1 -59.8(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
Fe1 C11 C12 C13 58.7(3) . . . . ?
C10 C11 C12 Fe1 -57.7(3) . . . . ?
C11 C12 C13 C9 0.2(5) . . . . ?
Fe1 C12 C13 C9 59.3(3) . . . . ?
C11 C12 C13 Fe1 -59.2(3) . . . . ?
C8 C9 C13 C12 -179.9(4) . . . . ?
C10 C9 C13 C12 -1.2(5) . . . . ?
Fe1 C9 C13 C12 -60.0(3) . . . . ?
C8 C9 C13 Fe1 -119.9(5) . . . . ?
C10 C9 C13 Fe1 58.8(3) . . . . ?
C18 C14 C15 C16 -0.5(5) . . . . ?
Fe1 C14 C15 C16 59.0(3) . . . . ?
C18 C14 C15 Fe1 -59.6(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
Fe1 C15 C16 C17 59.3(3) . . . . ?
C14 C15 C16 Fe1 -59.3(3) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
Fe1 C16 C17 C18 60.2(3) . . . . ?
C15 C16 C17 Fe1 -59.6(3) . . . . ?
C16 C17 C18 C14 -0.9(5) . . . . ?
Fe1 C17 C18 C14 58.8(3) . . . . ?
C16 C17 C18 Fe1 -59.7(3) . . . . ?
C15 C14 C18 C17 0.9(5) . . . . ?
Fe1 C14 C18 C17 -58.6(3) . . . . ?
C15 C14 C18 Fe1 59.5(3) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.123




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT960_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2034615'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_publcif_datablock.id            {db2e2560-91f0-4569-939c-04009e993292}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H9 Cl Fe N2 S'
_chemical_formula_sum            'C14 H9 Cl Fe N2 S'
_chemical_formula_weight         328.59

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.4925(19)
_cell_length_b                   7.5319(16)
_cell_length_c                   11.801(2)
_cell_angle_alpha                102.546(17)
_cell_angle_beta                 103.317(17)
_cell_angle_gamma                92.575(18)
_cell_volume                     629.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      33.31
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.559
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39429
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2191
_reflns_number_gt                2128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0200P)²+0.3451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_number_reflns         2191
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0445
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_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 0.60058(3) 0.42759(2) 0.23816(2) 0.01010(7) Uani 1 1 d . . . . .
Cl6 Cl 0.88084(5) 0.18680(5) 0.96002(3) 0.02205(10) Uani 1 1 d . . . . .
S1 S 0.93997(5) -0.04815(5) 0.62991(3) 0.01568(9) Uani 1 1 d . . . . .
N2 N 0.98076(17) -0.01246(17) 0.77750(11) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.76426(16) 0.19109(16) 0.73154(11) 0.0146(3) Uani 1 1 d . . . . .
C1' C 0.8687(2) 0.4967(2) 0.24016(15) 0.0223(3) Uani 1 1 d . . . . .
H1' H 0.962838 0.409672 0.226778 0.027 Uiso 1 1 calc R U . . .
C2' C 0.7469(2) 0.5625(2) 0.15030(15) 0.0215(3) Uani 1 1 d . . . . .
H2' H 0.740208 0.529696 0.062532 0.026 Uiso 1 1 calc R U . . .
C3 C 0.87731(19) 0.11327(19) 0.81102(12) 0.0140(3) Uani 1 1 d . . . . .
C3' C 0.6346(2) 0.68183(19) 0.20740(14) 0.0190(3) Uani 1 1 d . . . . .
H3' H 0.535484 0.747380 0.166490 0.023 Uiso 1 1 calc R U . . .
C4' C 0.6869(2) 0.69057(19) 0.33206(14) 0.0198(3) Uani 1 1 d . . . . .
H4' H 0.631650 0.763499 0.394425 0.024 Uiso 1 1 calc R U . . .
C5 C 0.78419(19) 0.11395(19) 0.62409(13) 0.0135(3) Uani 1 1 d . . . . .
C5' C 0.8322(2) 0.5765(2) 0.35254(15) 0.0221(3) Uani 1 1 d . . . . .
H5' H 0.896238 0.554906 0.431906 0.027 Uiso 1 1 calc R U . . .
C7 C 0.69238(19) 0.15785(19) 0.51638(13) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.61620(19) 0.19079(19) 0.42274(13) 0.0143(3) Uani 1 1 d . . . . .
C9 C 0.52151(19) 0.22661(19) 0.31243(13) 0.0143(3) Uani 1 1 d . . . . .
C10 C 0.5528(2) 0.14941(19) 0.19636(13) 0.0157(3) Uani 1 1 d . . . . .
H10 H 0.643511 0.060372 0.178872 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4292(2) 0.2224(2) 0.11133(13) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.420051 0.195276 0.023284 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3251(2) 0.3449(2) 0.17283(14) 0.0176(3) Uani 1 1 d . . . . .
H12 H 0.230309 0.417849 0.135103 0.021 Uiso 1 1 calc R U . . .
C13 C 0.38089(19) 0.3499(2) 0.29682(13) 0.0157(3) Uani 1 1 d . . . . .
H13 H 0.331203 0.424549 0.361474 0.019 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 C13 2.0359(15) . ?
Fe1 C9 2.0362(14) . ?
Fe1 C10 2.0405(15) . ?
Fe1 C3' 2.0407(15) . ?
Fe1 C4' 2.0423(15) . ?
Fe1 C5' 2.0446(16) . ?
Fe1 C1' 2.0460(16) . ?
Fe1 C12 2.0462(15) . ?
Fe1 C2' 2.0473(15) . ?
Fe1 C11 2.0518(15) . ?
Cl6 C3 1.7186(15) . ?
S1 N2 1.6563(13) . ?
S1 C5 1.7278(15) . ?
N2 C3 1.3032(19) . ?
N4 C5 1.3202(19) . ?
N4 C3 1.3632(18) . ?
C1' C2' 1.423(2) . ?
C1' C5' 1.425(2) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.427(2) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.418(2) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.427(2) . ?
C4' H4' 1.0000 . ?
C5 C7 1.414(2) . ?
C5' H5' 1.0000 . ?
C7 C8 1.204(2) . ?
C8 C9 1.419(2) . ?
C9 C13 1.442(2) . ?
C9 C10 1.443(2) . ?
C10 C11 1.423(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.422(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.418(2) . ?
C12 H12 1.0000 . ?
C13 H13 1.0000 . ?

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
C13 Fe1 C9 41.48(6) . . ?
C13 Fe1 C10 69.84(6) . . ?
C9 Fe1 C10 41.47(6) . . ?
C13 Fe1 C3' 121.25(6) . . ?
C9 Fe1 C3' 159.22(6) . . ?
C10 Fe1 C3' 156.92(6) . . ?
C13 Fe1 C4' 105.81(6) . . ?
C9 Fe1 C4' 123.67(6) . . ?
C10 Fe1 C4' 161.59(6) . . ?
C3' Fe1 C4' 40.66(6) . . ?
C13 Fe1 C5' 122.10(7) . . ?
C9 Fe1 C5' 108.64(6) . . ?
C10 Fe1 C5' 125.33(6) . . ?
C3' Fe1 C5' 68.47(7) . . ?
C4' Fe1 C5' 40.86(6) . . ?
C13 Fe1 C1' 159.05(6) . . ?
C9 Fe1 C1' 123.52(6) . . ?
C10 Fe1 C1' 108.54(6) . . ?
C3' Fe1 C1' 68.65(6) . . ?
C4' Fe1 C1' 68.80(7) . . ?
C5' Fe1 C1' 40.77(7) . . ?
C13 Fe1 C12 40.64(6) . . ?
C9 Fe1 C12 68.75(6) . . ?
C10 Fe1 C12 68.87(6) . . ?
C3' Fe1 C12 105.43(6) . . ?
C4' Fe1 C12 120.15(6) . . ?
C5' Fe1 C12 156.94(7) . . ?
C1' Fe1 C12 159.72(7) . . ?
C13 Fe1 C2' 158.04(6) . . ?
C9 Fe1 C2' 159.02(6) . . ?
C10 Fe1 C2' 122.02(6) . . ?
C3' Fe1 C2' 40.86(6) . . ?
C4' Fe1 C2' 68.65(7) . . ?
C5' Fe1 C2' 68.46(7) . . ?
C1' Fe1 C2' 40.70(7) . . ?
C12 Fe1 C2' 122.34(7) . . ?
C13 Fe1 C11 68.75(6) . . ?
C9 Fe1 C11 68.70(6) . . ?
C10 Fe1 C11 40.68(6) . . ?
C3' Fe1 C11 120.66(6) . . ?
C4' Fe1 C11 155.90(6) . . ?
C5' Fe1 C11 161.67(7) . . ?
C1' Fe1 C11 124.44(7) . . ?
C12 Fe1 C11 40.60(6) . . ?
C2' Fe1 C11 107.15(7) . . ?
N2 S1 C5 92.72(7) . . ?
C3 N2 S1 106.27(10) . . ?
C5 N4 C3 106.93(12) . . ?
C2' C1' C5' 107.83(14) . . ?
C2' C1' Fe1 69.70(9) . . ?
C5' C1' Fe1 69.56(9) . . ?
C2' C1' H1' 126.1 . . ?
C5' C1' H1' 126.1 . . ?
Fe1 C1' H1' 126.1 . . ?
C1' C2' C3' 107.91(14) . . ?
C1' C2' Fe1 69.60(8) . . ?
C3' C2' Fe1 69.32(8) . . ?
C1' C2' H2' 126.0 . . ?
C3' C2' H2' 126.0 . . ?
Fe1 C2' H2' 126.0 . . ?
N2 C3 N4 122.30(13) . . ?
N2 C3 Cl6 120.00(11) . . ?
N4 C3 Cl6 117.70(11) . . ?
C4' C3' C2' 108.29(14) . . ?
C4' C3' Fe1 69.73(8) . . ?
C2' C3' Fe1 69.82(8) . . ?
C4' C3' H3' 125.9 . . ?
C2' C3' H3' 125.9 . . ?
Fe1 C3' H3' 125.9 . . ?
C3' C4' C5' 107.77(14) . . ?
C3' C4' Fe1 69.61(8) . . ?
C5' C4' Fe1 69.66(9) . . ?
C3' C4' H4' 126.1 . . ?
C5' C4' H4' 126.1 . . ?
Fe1 C4' H4' 126.1 . . ?
N4 C5 C7 124.99(13) . . ?
N4 C5 S1 111.77(11) . . ?
C7 C5 S1 123.23(11) . . ?
C1' C5' C4' 108.20(14) . . ?
C1' C5' Fe1 69.67(9) . . ?
C4' C5' Fe1 69.48(9) . . ?
C1' C5' H5' 125.9 . . ?
C4' C5' H5' 125.9 . . ?
Fe1 C5' H5' 125.9 . . ?
C8 C7 C5 178.02(16) . . ?
C7 C8 C9 178.28(15) . . ?
C8 C9 C13 126.16(13) . . ?
C8 C9 C10 125.88(13) . . ?
C13 C9 C10 107.94(12) . . ?
C8 C9 Fe1 125.63(10) . . ?
C13 C9 Fe1 69.25(8) . . ?
C10 C9 Fe1 69.43(8) . . ?
C11 C10 C9 107.18(13) . . ?
C11 C10 Fe1 70.08(8) . . ?
C9 C10 Fe1 69.10(8) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
Fe1 C10 H10 126.4 . . ?
C12 C11 C10 108.69(13) . . ?
C12 C11 Fe1 69.49(8) . . ?
C10 C11 Fe1 69.23(8) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
Fe1 C11 H11 125.6 . . ?
C13 C12 C11 108.77(13) . . ?
C13 C12 Fe1 69.29(8) . . ?
C11 C12 Fe1 69.92(9) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
Fe1 C12 H12 125.6 . . ?
C12 C13 C9 107.40(13) . . ?
C12 C13 Fe1 70.07(8) . . ?
C9 C13 Fe1 69.27(8) . . ?
C12 C13 H13 126.3 . . ?
C9 C13 H13 126.3 . . ?
Fe1 C13 H13 126.3 . . ?

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 S1 N2 C3 0.44(11) . . . . ?
C5' C1' C2' C3' -0.40(17) . . . . ?
Fe1 C1' C2' C3' 58.93(10) . . . . ?
C5' C1' C2' Fe1 -59.33(10) . . . . ?
S1 N2 C3 N4 -0.50(17) . . . . ?
S1 N2 C3 Cl6 179.65(8) . . . . ?
C5 N4 C3 N2 0.25(18) . . . . ?
C5 N4 C3 Cl6 -179.89(10) . . . . ?
C1' C2' C3' C4' 0.22(17) . . . . ?
Fe1 C2' C3' C4' 59.32(10) . . . . ?
C1' C2' C3' Fe1 -59.11(10) . . . . ?
C2' C3' C4' C5' 0.05(16) . . . . ?
Fe1 C3' C4' C5' 59.43(10) . . . . ?
C2' C3' C4' Fe1 -59.38(10) . . . . ?
C3 N4 C5 C7 -179.19(13) . . . . ?
C3 N4 C5 S1 0.13(14) . . . . ?
N2 S1 C5 N4 -0.35(11) . . . . ?
N2 S1 C5 C7 178.99(12) . . . . ?
C2' C1' C5' C4' 0.43(17) . . . . ?
Fe1 C1' C5' C4' -58.99(10) . . . . ?
C2' C1' C5' Fe1 59.42(10) . . . . ?
C3' C4' C5' C1' -0.30(16) . . . . ?
Fe1 C4' C5' C1' 59.10(10) . . . . ?
C3' C4' C5' Fe1 -59.40(10) . . . . ?
C8 C9 C10 C11 -179.79(13) . . . . ?
C13 C9 C10 C11 -1.30(15) . . . . ?
Fe1 C9 C10 C11 -60.02(10) . . . . ?
C8 C9 C10 Fe1 -119.77(14) . . . . ?
C13 C9 C10 Fe1 58.71(9) . . . . ?
C9 C10 C11 C12 0.98(16) . . . . ?
Fe1 C10 C11 C12 -58.41(10) . . . . ?
C9 C10 C11 Fe1 59.39(10) . . . . ?
C10 C11 C12 C13 -0.29(16) . . . . ?
Fe1 C11 C12 C13 -58.54(10) . . . . ?
C10 C11 C12 Fe1 58.25(10) . . . . ?
C11 C12 C13 C9 -0.53(16) . . . . ?
Fe1 C12 C13 C9 -59.45(9) . . . . ?
C11 C12 C13 Fe1 58.92(10) . . . . ?
C8 C9 C13 C12 179.61(13) . . . . ?
C10 C9 C13 C12 1.13(15) . . . . ?
Fe1 C9 C13 C12 59.96(10) . . . . ?
C8 C9 C13 Fe1 119.66(14) . . . . ?
C10 C9 C13 Fe1 -58.82(10) . . . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.044




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1031_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2034614'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_publcif_datablock.id            {8185713d-5a7d-4e71-87ea-e75735dd6d59}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Fe N2 S'
_chemical_formula_sum            'C22 H14 Fe N2 S'
_chemical_formula_weight         394.26

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3950(11)
_cell_length_b                   19.7263(18)
_cell_length_c                   7.6124(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.122(6)
_cell_angle_gamma                90
_cell_volume                     1710.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      33.18
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.011
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48371
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3001
_reflns_number_gt                2421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0103P)²+2.0647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_number_reflns         3001
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_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 0.74900(3) 0.50299(2) 1.01549(4) 0.01205(11) Uani 1 1 d . . . . .
S1 S 0.46614(6) 0.26579(3) 0.33296(9) 0.02001(17) Uani 1 1 d . . . . .
N2 N 0.54994(19) 0.32165(11) 0.4389(3) 0.0179(5) Uani 1 1 d . . . . .
N4 N 0.36066(18) 0.35174(10) 0.5179(3) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.4801(2) 0.36233(12) 0.5269(3) 0.0138(6) Uani 1 1 d . . . . .
C5 C 0.3389(2) 0.29967(12) 0.4126(3) 0.0144(6) Uani 1 1 d . . . . .
C6 C 0.5308(2) 0.41702(13) 0.6272(3) 0.0149(6) Uani 1 1 d . . . . .
C7 C 0.5834(2) 0.46172(13) 0.7030(3) 0.0135(6) Uani 1 1 d . . . . .
C8 C 0.6479(2) 0.51488(12) 0.7899(3) 0.0133(5) Uani 1 1 d . . . . .
C9 C 0.7685(2) 0.53197(13) 0.7609(3) 0.0148(5) Uani 1 1 d . . . . .
H9 H 0.820395 0.509817 0.674690 0.018 Uiso 1 1 calc R U . . .
C10 C 0.8005(2) 0.58643(13) 0.8757(3) 0.0168(6) Uani 1 1 d . . . . .
H10 H 0.879325 0.608644 0.885505 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7020(2) 0.60282(12) 0.9770(3) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.699996 0.638453 1.070318 0.020 Uiso 1 1 calc R U . . .
C12 C 0.6077(2) 0.55903(13) 0.9260(3) 0.0159(6) Uani 1 1 d . . . . .
H12 H 0.527712 0.558879 0.975798 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7403(2) 0.40353(13) 1.0961(4) 0.0196(6) Uani 1 1 d . . . . .
H13 H 0.694750 0.366570 1.034921 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8584(2) 0.42166(13) 1.0655(4) 0.0192(6) Uani 1 1 d . . . . .
H14 H 0.910659 0.399641 0.979497 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8889(2) 0.47721(13) 1.1776(3) 0.0189(6) Uani 1 1 d . . . . .
H15 H 0.966565 0.500798 1.184908 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7888(2) 0.49326(13) 1.2786(3) 0.0183(6) Uani 1 1 d . . . . .
H16 H 0.784250 0.529828 1.369057 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6976(2) 0.44742(13) 1.2275(3) 0.0195(6) Uani 1 1 d . . . . .
H17 H 0.616892 0.446507 1.274837 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2271(2) 0.27206(13) 0.3628(3) 0.0154(6) Uani 1 1 d . . . . .
C19 C 0.1387(2) 0.24544(13) 0.3092(3) 0.0162(6) Uani 1 1 d . . . . .
C20 C 0.0347(2) 0.21194(13) 0.2424(3) 0.0151(6) Uani 1 1 d . . . . .
C21 C 0.0458(2) 0.15034(13) 0.1527(3) 0.0175(6) Uani 1 1 d . . . . .
H21 H 0.121291 0.131023 0.138612 0.021 Uiso 1 1 calc R U . . .
C22 C -0.0534(2) 0.11773(13) 0.0845(3) 0.0196(6) Uani 1 1 d . . . . .
H22 H -0.045831 0.075993 0.023729 0.023 Uiso 1 1 calc R U . . .
C23 C -0.1639(2) 0.14573(14) 0.1046(4) 0.0216(6) Uani 1 1 d . . . . .
H23 H -0.231657 0.123201 0.057209 0.026 Uiso 1 1 calc R U . . .
C24 C -0.1756(2) 0.20663(14) 0.1939(4) 0.0233(6) Uani 1 1 d . . . . .
H24 H -0.251276 0.225599 0.208069 0.028 Uiso 1 1 calc R U . . .
C25 C -0.0768(2) 0.23978(14) 0.2625(4) 0.0205(6) Uani 1 1 d . . . . .
H25 H -0.084886 0.281497 0.323169 0.025 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 C9 2.040(3) . ?
Fe1 C15 2.043(3) . ?
Fe1 C8 2.046(2) . ?
Fe1 C16 2.046(2) . ?
Fe1 C12 2.049(3) . ?
Fe1 C17 2.054(3) . ?
Fe1 C10 2.057(3) . ?
Fe1 C14 2.059(3) . ?
Fe1 C11 2.059(2) . ?
Fe1 C13 2.059(3) . ?
S1 N2 1.649(2) . ?
S1 C5 1.727(3) . ?
N2 C3 1.329(3) . ?
N4 C5 1.321(3) . ?
N4 C3 1.376(3) . ?
C3 C6 1.431(4) . ?
C5 C18 1.424(4) . ?
C6 C7 1.202(4) . ?
C7 C8 1.428(4) . ?
C8 C9 1.440(4) . ?
C8 C12 1.441(3) . ?
C9 C10 1.424(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.422(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.421(4) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
C13 C14 1.420(4) . ?
C13 C17 1.422(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.424(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.434(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.421(4) . ?
C16 H16 1.0000 . ?
C17 H17 1.0000 . ?
C18 C19 1.195(4) . ?
C19 C20 1.434(4) . ?
C20 C25 1.397(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Fe1 C15 122.22(11) . . ?
C9 Fe1 C8 41.28(10) . . ?
C15 Fe1 C8 159.70(10) . . ?
C9 Fe1 C16 158.10(10) . . ?
C15 Fe1 C16 41.06(10) . . ?
C8 Fe1 C16 158.43(10) . . ?
C9 Fe1 C12 69.21(10) . . ?
C15 Fe1 C12 157.04(11) . . ?
C8 Fe1 C12 41.22(10) . . ?
C16 Fe1 C12 121.26(11) . . ?
C9 Fe1 C17 160.04(11) . . ?
C15 Fe1 C17 68.39(11) . . ?
C8 Fe1 C17 123.53(11) . . ?
C16 Fe1 C17 40.56(11) . . ?
C12 Fe1 C17 107.79(11) . . ?
C9 Fe1 C10 40.66(10) . . ?
C15 Fe1 C10 106.29(11) . . ?
C8 Fe1 C10 68.70(10) . . ?
C16 Fe1 C10 121.61(10) . . ?
C12 Fe1 C10 68.40(10) . . ?
C17 Fe1 C10 158.19(11) . . ?
C9 Fe1 C14 107.89(11) . . ?
C15 Fe1 C14 40.62(10) . . ?
C8 Fe1 C14 124.26(10) . . ?
C16 Fe1 C14 68.61(11) . . ?
C12 Fe1 C14 160.93(10) . . ?
C17 Fe1 C14 68.13(11) . . ?
C10 Fe1 C14 122.47(11) . . ?
C9 Fe1 C11 68.53(11) . . ?
C15 Fe1 C11 121.12(11) . . ?
C8 Fe1 C11 68.63(10) . . ?
C16 Fe1 C11 106.01(11) . . ?
C12 Fe1 C11 40.49(10) . . ?
C17 Fe1 C11 122.81(11) . . ?
C10 Fe1 C11 40.43(10) . . ?
C14 Fe1 C11 157.55(11) . . ?
C9 Fe1 C13 123.92(11) . . ?
C15 Fe1 C13 68.16(11) . . ?
C8 Fe1 C13 109.12(10) . . ?
C16 Fe1 C13 68.31(11) . . ?
C12 Fe1 C13 124.56(11) . . ?
C17 Fe1 C13 40.46(11) . . ?
C10 Fe1 C13 159.12(11) . . ?
C14 Fe1 C13 40.35(11) . . ?
C11 Fe1 C13 159.81(11) . . ?
N2 S1 C5 92.77(12) . . ?
C3 N2 S1 107.66(17) . . ?
C5 N4 C3 108.2(2) . . ?
N2 C3 N4 119.5(2) . . ?
N2 C3 C6 119.1(2) . . ?
N4 C3 C6 121.4(2) . . ?
N4 C5 C18 127.3(2) . . ?
N4 C5 S1 111.88(19) . . ?
C18 C5 S1 120.86(19) . . ?
C7 C6 C3 173.5(3) . . ?
C6 C7 C8 178.7(3) . . ?
C7 C8 C9 125.3(2) . . ?
C7 C8 C12 127.3(2) . . ?
C9 C8 C12 107.4(2) . . ?
C7 C8 Fe1 124.65(18) . . ?
C9 C8 Fe1 69.16(14) . . ?
C12 C8 Fe1 69.49(14) . . ?
C10 C9 C8 107.8(2) . . ?
C10 C9 Fe1 70.29(15) . . ?
C8 C9 Fe1 69.56(14) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C11 C10 C9 108.4(2) . . ?
C11 C10 Fe1 69.86(14) . . ?
C9 C10 Fe1 69.05(14) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C10 108.5(2) . . ?
C12 C11 Fe1 69.36(14) . . ?
C10 C11 Fe1 69.71(14) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Fe1 C11 H11 125.7 . . ?
C11 C12 C8 107.9(2) . . ?
C11 C12 Fe1 70.14(14) . . ?
C8 C12 Fe1 69.29(14) . . ?
C11 C12 H12 126.1 . . ?
C8 C12 H12 126.1 . . ?
Fe1 C12 H12 126.1 . . ?
C14 C13 C17 108.3(2) . . ?
C14 C13 Fe1 69.81(15) . . ?
C17 C13 Fe1 69.58(15) . . ?
C14 C13 H13 125.9 . . ?
C17 C13 H13 125.9 . . ?
Fe1 C13 H13 125.9 . . ?
C13 C14 C15 107.9(2) . . ?
C13 C14 Fe1 69.84(15) . . ?
C15 C14 Fe1 69.11(15) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C16 108.1(2) . . ?
C14 C15 Fe1 70.27(15) . . ?
C16 C15 Fe1 69.58(14) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe1 C15 H15 126.0 . . ?
C17 C16 C15 107.5(2) . . ?
C17 C16 Fe1 70.02(14) . . ?
C15 C16 Fe1 69.37(14) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
Fe1 C16 H16 126.2 . . ?
C16 C17 C13 108.3(2) . . ?
C16 C17 Fe1 69.42(14) . . ?
C13 C17 Fe1 69.96(15) . . ?
C16 C17 H17 125.9 . . ?
C13 C17 H17 125.9 . . ?
Fe1 C17 H17 125.9 . . ?
C19 C18 C5 173.8(3) . . ?
C18 C19 C20 178.3(3) . . ?
C25 C20 C21 119.6(2) . . ?
C25 C20 C19 121.5(2) . . ?
C21 C20 C19 118.9(2) . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.068




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT934_a
_database_code_depnum_ccdc_archive 'CCDC 2034616'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_publcif_datablock.id            {1aa0b18b-8a7a-430b-81e4-5472bb765344}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H9 Cl Fe N2 S'
_chemical_formula_sum            'C12 H9 Cl Fe N2 S'
_chemical_formula_weight         304.57

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7781(9)
_cell_length_b                   21.088(2)
_cell_length_c                   11.3518(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.460(4)
_cell_angle_gamma                90
_cell_volume                     2308.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.15
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.692
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            186019
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         33.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8831
_reflns_number_gt                7915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0325P)²+1.2589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_number_reflns         8831
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_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 0.86923(2) 0.77674(2) 0.63985(2) 0.01145(4) Uani 1 1 d . . . . .
S1 S 1.00502(3) 0.58649(2) 0.56050(3) 0.01657(6) Uani 1 1 d . . . . .
N2 N 1.11072(11) 0.54707(5) 0.66516(10) 0.01731(18) Uani 1 1 d . . . . .
C3 C 1.09046(11) 0.57135(5) 0.76700(10) 0.01390(18) Uani 1 1 d . . . . .
N4 N 0.99863(10) 0.61907(4) 0.77357(9) 0.01336(16) Uani 1 1 d . . . . .
C5 C 0.94152(11) 0.63371(5) 0.66346(10) 0.01205(17) Uani 1 1 d . . . . .
Cl6 Cl 1.18241(3) 0.54321(2) 0.89896(3) 0.01978(6) Uani 1 1 d . . . . .
C7 C 0.83470(11) 0.68148(5) 0.63522(10) 0.01255(17) Uani 1 1 d . . . . .
C8 C 0.76490(12) 0.71079(5) 0.72301(11) 0.01535(19) Uani 1 1 d . . . . .
H8 H 0.780198 0.701206 0.810469 0.018 Uiso 1 1 calc R U . . .
C9 C 0.66955(12) 0.75579(6) 0.66271(12) 0.0186(2) Uani 1 1 d . . . . .
H9 H 0.607392 0.784005 0.701064 0.022 Uiso 1 1 calc R U . . .
C10 C 0.68047(12) 0.75512(6) 0.53891(12) 0.0187(2) Uani 1 1 d . . . . .
H10 H 0.627087 0.782651 0.475788 0.022 Uiso 1 1 calc R U . . .
C11 C 0.78238(12) 0.70926(5) 0.52092(11) 0.01535(19) Uani 1 1 d . . . . .
H11 H 0.812048 0.698451 0.443135 0.018 Uiso 1 1 calc R U . . .
C1' C 1.02579(12) 0.81347(6) 0.76361(11) 0.01623(19) Uani 1 1 d . . . . .
H1' H 1.054890 0.797623 0.846991 0.019 Uiso 1 1 calc R U . . .
C2' C 1.07931(11) 0.79250(6) 0.66065(11) 0.01586(19) Uani 1 1 d . . . . .
H2' H 1.152404 0.759478 0.659173 0.019 Uiso 1 1 calc R U . . .
C3' C 1.01006(13) 0.82685(6) 0.56047(12) 0.0213(2) Uani 1 1 d . . . . .
H3' H 1.025733 0.822189 0.476040 0.026 Uiso 1 1 calc R U . . .
C4' C 0.91366(14) 0.86869(6) 0.60150(13) 0.0244(3) Uani 1 1 d . . . . .
H4' H 0.849926 0.898580 0.550701 0.029 Uiso 1 1 calc R U . . .
C5' C 0.92319(13) 0.86062(6) 0.72707(13) 0.0211(2) Uani 1 1 d . . . . .
H5' H 0.867973 0.883849 0.780046 0.025 Uiso 1 1 calc R U . . .
Fe2 Fe 0.60563(2) 0.45781(2) 0.74848(2) 0.00990(4) Uani 1 1 d . . . . .
S12 S 0.40906(3) 0.62523(2) 0.59049(3) 0.01816(6) Uani 1 1 d . . . . .
N13 N 0.32348(11) 0.67438(5) 0.66659(9) 0.01746(18) Uani 1 1 d . . . . .
C14 C 0.37957(11) 0.66793(5) 0.77872(10) 0.01319(18) Uani 1 1 d . . . . .
N15 N 0.48661(10) 0.62740(4) 0.81427(9) 0.01321(16) Uani 1 1 d . . . . .
C16 C 0.51551(11) 0.59888(5) 0.71731(10) 0.01239(17) Uani 1 1 d . . . . .
Cl17 Cl 0.31678(3) 0.71151(2) 0.88626(2) 0.01625(5) Uani 1 1 d . . . . .
C18 C 0.62522(11) 0.55259(5) 0.71896(10) 0.01232(17) Uani 1 1 d . . . . .
C19 C 0.71689(11) 0.53331(5) 0.82522(11) 0.01445(18) Uani 1 1 d . . . . .
H19 H 0.716416 0.549896 0.907686 0.017 Uiso 1 1 calc R U . . .
C20 C 0.80849(11) 0.48651(5) 0.79230(11) 0.01607(19) Uani 1 1 d . . . . .
H20 H 0.882870 0.464066 0.847875 0.019 Uiso 1 1 calc R U . . .
C21 C 0.77391(11) 0.47616(5) 0.66663(11) 0.01550(19) Uani 1 1 d . . . . .
H21 H 0.819888 0.445102 0.619249 0.019 Uiso 1 1 calc R U . . .
C22 C 0.66044(11) 0.51645(5) 0.62052(10) 0.01420(18) Uani 1 1 d . . . . .
H22 H 0.614000 0.519184 0.535354 0.017 Uiso 1 1 calc R U . . .
C23 C 0.49309(15) 0.42414(7) 0.87242(12) 0.0233(2) Uani 1 1 d . . . . .
H23 H 0.486667 0.444118 0.951209 0.028 Uiso 1 1 calc R U . . .
C24 C 0.40363(12) 0.43651(6) 0.76209(13) 0.0198(2) Uani 1 1 d . . . . .
H24 H 0.323571 0.466640 0.749834 0.024 Uiso 1 1 calc R U . . .
C25 C 0.44880(12) 0.39803(5) 0.67289(10) 0.01547(19) Uani 1 1 d . . . . .
H25 H 0.406366 0.396644 0.586545 0.019 Uiso 1 1 calc R U . . .
C26 C 0.56681(13) 0.36297(5) 0.72735(12) 0.0170(2) Uani 1 1 d . . . . .
H26 H 0.620929 0.332248 0.686149 0.020 Uiso 1 1 calc R U . . .
C27 C 0.59387(14) 0.37896(6) 0.85027(12) 0.0211(2) Uani 1 1 d . . . . .
H27 H 0.670242 0.361386 0.910921 0.025 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 C7 2.0362(11) . ?
Fe1 C8 2.0452(12) . ?
Fe1 C11 2.0474(11) . ?
Fe1 C4' 2.0497(12) . ?
Fe1 C1' 2.0520(12) . ?
Fe1 C5' 2.0533(12) . ?
Fe1 C2' 2.0559(11) . ?
Fe1 C10 2.0573(12) . ?
Fe1 C3' 2.0575(12) . ?
Fe1 C9 2.0594(12) . ?
S1 N2 1.6635(11) . ?
S1 C5 1.7267(11) . ?
N2 C3 1.3089(15) . ?
C3 N4 1.3589(14) . ?
C3 Cl6 1.7209(12) . ?
N4 C5 1.3192(14) . ?
C5 C7 1.4487(15) . ?
C7 C8 1.4368(15) . ?
C7 C11 1.4389(16) . ?
C8 C9 1.4243(17) . ?
C8 H8 1.0000 . ?
C9 C10 1.4268(19) . ?
C9 H9 1.0000 . ?
C10 C11 1.4272(17) . ?
C10 H10 1.0000 . ?
C11 H11 1.0000 . ?
C1' C5' 1.4248(17) . ?
C1' C2' 1.4271(17) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.4225(17) . ?
C2' H2' 1.0000 . ?
C3' C4' 1.424(2) . ?
C3' H3' 1.0000 . ?
C4' C5' 1.423(2) . ?
C4' H4' 1.0000 . ?
C5' H5' 1.0000 . ?
Fe2 C27 2.0389(12) . ?
Fe2 C18 2.0408(11) . ?
Fe2 C19 2.0411(11) . ?
Fe2 C26 2.0424(11) . ?
Fe2 C22 2.0451(11) . ?
Fe2 C23 2.0502(12) . ?
Fe2 C21 2.0551(11) . ?
Fe2 C20 2.0552(11) . ?
Fe2 C24 2.0560(12) . ?
Fe2 C25 2.0602(11) . ?
S12 N13 1.6608(11) . ?
S12 C16 1.7240(11) . ?
N13 C14 1.3077(15) . ?
C14 N15 1.3601(14) . ?
C14 Cl17 1.7199(12) . ?
N15 C16 1.3249(15) . ?
C16 C18 1.4483(15) . ?
C18 C19 1.4382(15) . ?
C18 C22 1.4403(16) . ?
C19 C20 1.4235(16) . ?
C19 H19 1.0000 . ?
C20 C21 1.4278(17) . ?
C20 H20 1.0000 . ?
C21 C22 1.4269(16) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?
C23 C27 1.422(2) . ?
C23 C24 1.429(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.4234(17) . ?
C24 H24 1.0000 . ?
C25 C26 1.4233(17) . ?
C25 H25 1.0000 . ?
C26 C27 1.4175(18) . ?
C26 H26 1.0000 . ?
C27 H27 1.0000 . ?

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
C7 Fe1 C8 41.22(4) . . ?
C7 Fe1 C11 41.26(5) . . ?
C8 Fe1 C11 69.36(5) . . ?
C7 Fe1 C4' 165.45(6) . . ?
C8 Fe1 C4' 151.72(6) . . ?
C11 Fe1 C4' 126.65(5) . . ?
C7 Fe1 C1' 119.48(5) . . ?
C8 Fe1 C1' 108.26(5) . . ?
C11 Fe1 C1' 153.61(5) . . ?
C4' Fe1 C1' 68.15(5) . . ?
C7 Fe1 C5' 152.97(5) . . ?
C8 Fe1 C5' 118.13(5) . . ?
C11 Fe1 C5' 164.27(5) . . ?
C4' Fe1 C5' 40.59(6) . . ?
C1' Fe1 C5' 40.62(5) . . ?
C7 Fe1 C2' 108.71(5) . . ?
C8 Fe1 C2' 128.45(5) . . ?
C11 Fe1 C2' 119.11(5) . . ?
C4' Fe1 C2' 68.21(5) . . ?
C1' Fe1 C2' 40.66(5) . . ?
C5' Fe1 C2' 68.44(5) . . ?
C7 Fe1 C10 68.73(5) . . ?
C8 Fe1 C10 68.68(5) . . ?
C11 Fe1 C10 40.69(5) . . ?
C4' Fe1 C10 107.06(5) . . ?
C1' Fe1 C10 164.82(5) . . ?
C5' Fe1 C10 126.54(5) . . ?
C2' Fe1 C10 152.60(5) . . ?
C7 Fe1 C3' 127.99(5) . . ?
C8 Fe1 C3' 166.41(5) . . ?
C11 Fe1 C3' 107.64(5) . . ?
C4' Fe1 C3' 40.58(6) . . ?
C1' Fe1 C3' 68.17(5) . . ?
C5' Fe1 C3' 68.36(6) . . ?
C2' Fe1 C3' 40.46(5) . . ?
C10 Fe1 C3' 118.27(5) . . ?
C7 Fe1 C9 68.59(5) . . ?
C8 Fe1 C9 40.61(5) . . ?
C11 Fe1 C9 68.59(5) . . ?
C4' Fe1 C9 117.91(5) . . ?
C1' Fe1 C9 127.65(5) . . ?
C5' Fe1 C9 107.33(5) . . ?
C2' Fe1 C9 166.01(5) . . ?
C10 Fe1 C9 40.56(5) . . ?
C3' Fe1 C9 151.89(5) . . ?
N2 S1 C5 93.16(5) . . ?
C3 N2 S1 105.60(8) . . ?
N2 C3 N4 122.38(10) . . ?
N2 C3 Cl6 120.04(9) . . ?
N4 C3 Cl6 117.58(9) . . ?
C5 N4 C3 107.57(9) . . ?
N4 C5 C7 123.36(10) . . ?
N4 C5 S1 111.29(8) . . ?
C7 C5 S1 125.29(8) . . ?
C8 C7 C11 108.14(10) . . ?
C8 C7 C5 123.58(10) . . ?
C11 C7 C5 128.26(10) . . ?
C8 C7 Fe1 69.72(6) . . ?
C11 C7 Fe1 69.79(6) . . ?
C5 C7 Fe1 124.74(8) . . ?
C9 C8 C7 107.53(10) . . ?
C9 C8 Fe1 70.23(7) . . ?
C7 C8 Fe1 69.05(6) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 108.53(10) . . ?
C8 C9 Fe1 69.16(6) . . ?
C10 C9 Fe1 69.64(7) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 125.7 . . ?
C9 C10 C11 108.34(10) . . ?
C9 C10 Fe1 69.80(7) . . ?
C11 C10 Fe1 69.28(6) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C10 C11 C7 107.45(10) . . ?
C10 C11 Fe1 70.03(7) . . ?
C7 C11 Fe1 68.95(6) . . ?
C10 C11 H11 126.3 . . ?
C7 C11 H11 126.3 . . ?
Fe1 C11 H11 126.3 . . ?
C5' C1' C2' 108.25(11) . . ?
C5' C1' Fe1 69.74(7) . . ?
C2' C1' Fe1 69.82(7) . . ?
C5' C1' H1' 125.9 . . ?
C2' C1' H1' 125.9 . . ?
Fe1 C1' H1' 125.9 . . ?
C3' C2' C1' 107.85(11) . . ?
C3' C2' Fe1 69.83(7) . . ?
C1' C2' Fe1 69.52(6) . . ?
C3' C2' H2' 126.1 . . ?
C1' C2' H2' 126.1 . . ?
Fe1 C2' H2' 126.1 . . ?
C2' C3' C4' 107.92(12) . . ?
C2' C3' Fe1 69.71(7) . . ?
C4' C3' Fe1 69.42(7) . . ?
C2' C3' H3' 126.0 . . ?
C4' C3' H3' 126.0 . . ?
Fe1 C3' H3' 126.0 . . ?
C5' C4' C3' 108.39(11) . . ?
C5' C4' Fe1 69.84(7) . . ?
C3' C4' Fe1 70.00(7) . . ?
C5' C4' H4' 125.8 . . ?
C3' C4' H4' 125.8 . . ?
Fe1 C4' H4' 125.8 . . ?
C4' C5' C1' 107.59(12) . . ?
C4' C5' Fe1 69.57(7) . . ?
C1' C5' Fe1 69.64(7) . . ?
C4' C5' H5' 126.2 . . ?
C1' C5' H5' 126.2 . . ?
Fe1 C5' H5' 126.2 . . ?
C27 Fe2 C18 155.14(5) . . ?
C27 Fe2 C19 118.04(5) . . ?
C18 Fe2 C19 41.26(4) . . ?
C27 Fe2 C26 40.65(5) . . ?
C18 Fe2 C26 163.81(5) . . ?
C19 Fe2 C26 152.84(5) . . ?
C27 Fe2 C22 160.30(5) . . ?
C18 Fe2 C22 41.28(4) . . ?
C19 Fe2 C22 69.38(5) . . ?
C26 Fe2 C22 125.03(5) . . ?
C27 Fe2 C23 40.71(6) . . ?
C18 Fe2 C23 121.83(5) . . ?
C19 Fe2 C23 106.61(5) . . ?
C26 Fe2 C23 68.35(5) . . ?
C22 Fe2 C23 158.39(5) . . ?
C27 Fe2 C21 122.26(5) . . ?
C18 Fe2 C21 68.75(4) . . ?
C19 Fe2 C21 68.64(5) . . ?
C26 Fe2 C21 106.17(5) . . ?
C22 Fe2 C21 40.73(4) . . ?
C23 Fe2 C21 159.30(6) . . ?
C27 Fe2 C20 104.18(5) . . ?
C18 Fe2 C20 68.81(4) . . ?
C19 Fe2 C20 40.67(5) . . ?
C26 Fe2 C20 118.04(5) . . ?
C22 Fe2 C20 68.82(5) . . ?
C23 Fe2 C20 122.78(5) . . ?
C21 Fe2 C20 40.65(5) . . ?
C27 Fe2 C24 68.59(5) . . ?
C18 Fe2 C24 110.09(5) . . ?
C19 Fe2 C24 126.12(5) . . ?
C26 Fe2 C24 68.45(5) . . ?
C22 Fe2 C24 123.55(5) . . ?
C23 Fe2 C24 40.73(6) . . ?
C21 Fe2 C24 157.76(5) . . ?
C20 Fe2 C24 161.27(5) . . ?
C27 Fe2 C25 68.26(5) . . ?
C18 Fe2 C25 127.91(5) . . ?
C19 Fe2 C25 164.39(5) . . ?
C26 Fe2 C25 40.60(5) . . ?
C22 Fe2 C25 109.77(5) . . ?
C23 Fe2 C25 68.11(5) . . ?
C21 Fe2 C25 121.56(5) . . ?
C20 Fe2 C25 154.65(5) . . ?
C24 Fe2 C25 40.46(5) . . ?
N13 S12 C16 93.06(5) . . ?
C14 N13 S12 105.95(8) . . ?
N13 C14 N15 122.23(10) . . ?
N13 C14 Cl17 119.59(9) . . ?
N15 C14 Cl17 118.18(8) . . ?
C16 N15 C14 107.31(9) . . ?
N15 C16 C18 123.63(10) . . ?
N15 C16 S12 111.44(8) . . ?
C18 C16 S12 124.91(9) . . ?
C19 C18 C22 107.80(9) . . ?
C19 C18 C16 124.02(10) . . ?
C22 C18 C16 128.15(10) . . ?
C19 C18 Fe2 69.38(6) . . ?
C22 C18 Fe2 69.52(6) . . ?
C16 C18 Fe2 124.96(8) . . ?
C20 C19 C18 107.94(10) . . ?
C20 C19 Fe2 70.20(6) . . ?
C18 C19 Fe2 69.36(6) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
Fe2 C19 H19 126.0 . . ?
C19 C20 C21 108.20(10) . . ?
C19 C20 Fe2 69.13(6) . . ?
C21 C20 Fe2 69.67(6) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 H20 125.9 . . ?
Fe2 C20 H20 125.9 . . ?
C22 C21 C20 108.53(10) . . ?
C22 C21 Fe2 69.26(6) . . ?
C20 C21 Fe2 69.68(6) . . ?
C22 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
Fe2 C21 H21 125.7 . . ?
C21 C22 C18 107.52(10) . . ?
C21 C22 Fe2 70.01(6) . . ?
C18 C22 Fe2 69.20(6) . . ?
C21 C22 H22 126.2 . . ?
C18 C22 H22 126.2 . . ?
Fe2 C22 H22 126.2 . . ?
C27 C23 C24 108.03(11) . . ?
C27 C23 Fe2 69.22(7) . . ?
C24 C23 Fe2 69.85(7) . . ?
C27 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe2 C23 H23 126.0 . . ?
C25 C24 C23 107.61(11) . . ?
C25 C24 Fe2 69.93(6) . . ?
C23 C24 Fe2 69.42(7) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
Fe2 C24 H24 126.2 . . ?
C26 C25 C24 108.14(11) . . ?
C26 C25 Fe2 69.03(6) . . ?
C24 C25 Fe2 69.61(6) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe2 C25 H25 125.9 . . ?
C27 C26 C25 108.12(11) . . ?
C27 C26 Fe2 69.54(7) . . ?
C25 C26 Fe2 70.37(6) . . ?
C27 C26 H26 125.9 . . ?
C25 C26 H26 125.9 . . ?
Fe2 C26 H26 125.9 . . ?
C26 C27 C23 108.10(11) . . ?
C26 C27 Fe2 69.81(7) . . ?
C23 C27 Fe2 70.07(7) . . ?
C26 C27 H27 126.0 . . ?
C23 C27 H27 126.0 . . ?
Fe2 C27 H27 126.0 . . ?

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 S1 N2 C3 0.37(9) . . . . ?
S1 N2 C3 N4 -0.08(14) . . . . ?
S1 N2 C3 Cl6 -179.70(6) . . . . ?
N2 C3 N4 C5 -0.38(15) . . . . ?
Cl6 C3 N4 C5 179.25(8) . . . . ?
C3 N4 C5 C7 177.97(10) . . . . ?
C3 N4 C5 S1 0.63(11) . . . . ?
N2 S1 C5 N4 -0.62(9) . . . . ?
N2 S1 C5 C7 -177.90(10) . . . . ?
N4 C5 C7 C8 -9.96(17) . . . . ?
S1 C5 C7 C8 167.01(9) . . . . ?
N4 C5 C7 C11 168.06(11) . . . . ?
S1 C5 C7 C11 -14.97(16) . . . . ?
N4 C5 C7 Fe1 77.41(13) . . . . ?
S1 C5 C7 Fe1 -105.62(10) . . . . ?
C11 C7 C8 C9 0.53(12) . . . . ?
C5 C7 C8 C9 178.90(10) . . . . ?
Fe1 C7 C8 C9 59.96(8) . . . . ?
C11 C7 C8 Fe1 -59.43(8) . . . . ?
C5 C7 C8 Fe1 118.94(10) . . . . ?
C7 C8 C9 C10 -0.55(13) . . . . ?
Fe1 C8 C9 C10 58.65(8) . . . . ?
C7 C8 C9 Fe1 -59.21(8) . . . . ?
C8 C9 C10 C11 0.37(13) . . . . ?
Fe1 C9 C10 C11 58.73(8) . . . . ?
C8 C9 C10 Fe1 -58.36(8) . . . . ?
C9 C10 C11 C7 -0.04(13) . . . . ?
Fe1 C10 C11 C7 59.01(8) . . . . ?
C9 C10 C11 Fe1 -59.05(8) . . . . ?
C8 C7 C11 C10 -0.30(12) . . . . ?
C5 C7 C11 C10 -178.57(11) . . . . ?
Fe1 C7 C11 C10 -59.69(8) . . . . ?
C8 C7 C11 Fe1 59.39(8) . . . . ?
C5 C7 C11 Fe1 -118.88(11) . . . . ?
C5' C1' C2' C3' 0.18(13) . . . . ?
Fe1 C1' C2' C3' 59.54(8) . . . . ?
C5' C1' C2' Fe1 -59.36(8) . . . . ?
C1' C2' C3' C4' -0.25(13) . . . . ?
Fe1 C2' C3' C4' 59.10(8) . . . . ?
C1' C2' C3' Fe1 -59.35(8) . . . . ?
C2' C3' C4' C5' 0.22(14) . . . . ?
Fe1 C3' C4' C5' 59.50(9) . . . . ?
C2' C3' C4' Fe1 -59.28(8) . . . . ?
C3' C4' C5' C1' -0.11(14) . . . . ?
Fe1 C4' C5' C1' 59.50(8) . . . . ?
C3' C4' C5' Fe1 -59.61(9) . . . . ?
C2' C1' C5' C4' -0.05(13) . . . . ?
Fe1 C1' C5' C4' -59.45(8) . . . . ?
C2' C1' C5' Fe1 59.40(8) . . . . ?
C16 S12 N13 C14 0.22(9) . . . . ?
S12 N13 C14 N15 0.12(14) . . . . ?
S12 N13 C14 Cl17 -179.59(6) . . . . ?
N13 C14 N15 C16 -0.50(15) . . . . ?
Cl17 C14 N15 C16 179.21(8) . . . . ?
C14 N15 C16 C18 179.28(10) . . . . ?
C14 N15 C16 S12 0.62(11) . . . . ?
N13 S12 C16 N15 -0.52(9) . . . . ?
N13 S12 C16 C18 -179.16(10) . . . . ?
N15 C16 C18 C19 -1.36(17) . . . . ?
S12 C16 C18 C19 177.13(8) . . . . ?
N15 C16 C18 C22 176.34(10) . . . . ?
S12 C16 C18 C22 -5.18(16) . . . . ?
N15 C16 C18 Fe2 85.98(13) . . . . ?
S12 C16 C18 Fe2 -95.54(11) . . . . ?
C22 C18 C19 C20 0.73(12) . . . . ?
C16 C18 C19 C20 178.82(10) . . . . ?
Fe2 C18 C19 C20 59.83(8) . . . . ?
C22 C18 C19 Fe2 -59.11(7) . . . . ?
C16 C18 C19 Fe2 118.99(10) . . . . ?
C18 C19 C20 C21 -0.42(13) . . . . ?
Fe2 C19 C20 C21 58.88(8) . . . . ?
C18 C19 C20 Fe2 -59.31(7) . . . . ?
C19 C20 C21 C22 -0.04(13) . . . . ?
Fe2 C20 C21 C22 58.51(8) . . . . ?
C19 C20 C21 Fe2 -58.55(8) . . . . ?
C20 C21 C22 C18 0.49(12) . . . . ?
Fe2 C21 C22 C18 59.26(7) . . . . ?
C20 C21 C22 Fe2 -58.77(8) . . . . ?
C19 C18 C22 C21 -0.75(12) . . . . ?
C16 C18 C22 C21 -178.74(10) . . . . ?
Fe2 C18 C22 C21 -59.77(8) . . . . ?
C19 C18 C22 Fe2 59.02(7) . . . . ?
C16 C18 C22 Fe2 -118.97(11) . . . . ?
C27 C23 C24 C25 0.87(13) . . . . ?
Fe2 C23 C24 C25 59.75(8) . . . . ?
C27 C23 C24 Fe2 -58.87(8) . . . . ?
C23 C24 C25 C26 -1.00(13) . . . . ?
Fe2 C24 C25 C26 58.43(8) . . . . ?
C23 C24 C25 Fe2 -59.43(8) . . . . ?
C24 C25 C26 C27 0.74(13) . . . . ?
Fe2 C25 C26 C27 59.53(8) . . . . ?
C24 C25 C26 Fe2 -58.79(8) . . . . ?
C25 C26 C27 C23 -0.20(13) . . . . ?
Fe2 C26 C27 C23 59.85(8) . . . . ?
C25 C26 C27 Fe2 -60.05(8) . . . . ?
C24 C23 C27 C26 -0.42(14) . . . . ?
Fe2 C23 C27 C26 -59.69(8) . . . . ?
C24 C23 C27 Fe2 59.27(8) . . . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.081




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AT1082_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2034613'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_publcif_datablock.id            {5fe1bd3a-30d9-4816-9248-2eb1a449d3d8}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 Fe2 N2 S'
_chemical_formula_sum            'C26 H18 Fe2 N2 S'
_chemical_formula_weight         502.18

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8936(6)
_cell_length_b                   8.8451(5)
_cell_length_c                   23.0850(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.728(5)
_cell_angle_gamma                90
_cell_volume                     1991.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      33.18
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.579
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            196783
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.790
_diffrn_reflns_theta_max         33.272
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7626
_reflns_number_gt                6753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0185P)²+1.5090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_number_reflns         7626
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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 0.22585(2) 0.95272(2) 0.44591(2) 0.01035(4) Uani 1 1 d . . . . .
Fe2 Fe 0.73148(2) -0.06471(2) 0.23965(2) 0.00977(4) Uani 1 1 d . . . . .
S1 S 0.89654(13) 0.51633(14) 0.42004(5) 0.01417(17) Uani 0.706(3) 1 d . . P A 1
N2 N 0.7997(6) 0.6170(9) 0.4574(4) 0.0154(9) Uani 0.706(3) 1 d . . P A 1
N4 N 0.64015(11) 0.48609(12) 0.38680(5) 0.01509(18) Uani 1 1 d . . . . .
C3 C 0.66586(13) 0.58529(14) 0.43228(6) 0.0160(2) Uani 1 1 d . . . . .
C5 C 0.76046(13) 0.43848(13) 0.37459(5) 0.0137(2) Uani 1 1 d . . . . .
C6 C 0.55623(13) 0.65746(15) 0.45423(6) 0.0170(2) Uani 1 1 d . . . . .
C7 C 0.46077(12) 0.71920(14) 0.47079(5) 0.0145(2) Uani 1 1 d . . . . .
C8 C 0.34717(12) 0.78925(13) 0.49032(5) 0.01229(19) Uani 1 1 d . . . . .
C9 C 0.20724(13) 0.73884(14) 0.47668(6) 0.0153(2) Uani 1 1 d . . . . .
H9 H 0.175090 0.652975 0.453697 0.018 Uiso 1 1 calc R U . . .
C10 C 0.12553(13) 0.84051(15) 0.50376(5) 0.0162(2) Uani 1 1 d . . . . .
H10 H 0.029161 0.833755 0.502229 0.019 Uiso 1 1 calc R U . . .
C11 C 0.21290(13) 0.95429(14) 0.53359(5) 0.0153(2) Uani 1 1 d . . . . .
H11 H 0.184599 1.036348 0.555250 0.018 Uiso 1 1 calc R U . . .
C12 C 0.34963(12) 0.92408(14) 0.52541(5) 0.01306(19) Uani 1 1 d . . . . .
H12 H 0.428420 0.982410 0.540413 0.016 Uiso 1 1 calc R U . . .
C13 C 0.30400(13) 1.12713(14) 0.40310(5) 0.0161(2) Uani 1 1 d . . . . .
H13 H 0.384299 1.184063 0.417107 0.019 Uiso 1 1 calc R U . . .
C14 C 0.29792(13) 0.99198(15) 0.36937(5) 0.0163(2) Uani 1 1 d . . . . .
H14 H 0.373533 0.942812 0.357000 0.020 Uiso 1 1 calc R U . . .
C15 C 0.15863(13) 0.94310(15) 0.35733(5) 0.0161(2) Uani 1 1 d . . . . .
H15 H 0.125053 0.855667 0.335663 0.019 Uiso 1 1 calc R U . . .
C16 C 0.07858(13) 1.04930(15) 0.38373(5) 0.0162(2) Uani 1 1 d . . . . .
H16 H -0.017827 1.045198 0.382474 0.019 Uiso 1 1 calc R U . . .
C17 C 0.16854(13) 1.16221(14) 0.41222(5) 0.0160(2) Uani 1 1 d . . . . .
H17 H 0.142836 1.246237 0.433581 0.019 Uiso 1 1 calc R U . . .
C18 C 0.77261(13) 0.33748(14) 0.32807(5) 0.0154(2) Uani 1 1 d . . . . .
C19 C 0.78167(12) 0.25417(14) 0.28770(5) 0.0139(2) Uani 1 1 d . . . . .
C20 C 0.79014(12) 0.15467(13) 0.24007(5) 0.01205(19) Uani 1 1 d . . . . .
C21 C 0.68331(12) 0.12437(13) 0.19082(5) 0.01295(19) Uani 1 1 d . . . . .
H21 H 0.595800 0.171435 0.183144 0.016 Uiso 1 1 calc R U . . .
C22 C 0.73240(13) 0.01123(14) 0.15570(5) 0.0139(2) Uani 1 1 d . . . . .
H22 H 0.683250 -0.029828 0.120277 0.017 Uiso 1 1 calc R U . . .
C23 C 0.86783(13) -0.03004(14) 0.18268(5) 0.0149(2) Uani 1 1 d . . . . .
H23 H 0.923989 -0.103634 0.168434 0.018 Uiso 1 1 calc R U . . .
C24 C 0.90447(12) 0.05786(14) 0.23461(5) 0.0139(2) Uani 1 1 d . . . . .
H24 H 0.989215 0.053496 0.260972 0.017 Uiso 1 1 calc R U . . .
C25 C 0.55344(13) -0.12115(14) 0.26759(6) 0.0163(2) Uani 1 1 d . . . . .
H25 H 0.469785 -0.066287 0.259868 0.020 Uiso 1 1 calc R U . . .
C26 C 0.66003(14) -0.09997(16) 0.31660(6) 0.0184(2) Uani 1 1 d . . . . .
H26 H 0.659842 -0.028882 0.347438 0.022 Uiso 1 1 calc R U . . .
C27 C 0.76730(14) -0.20432(16) 0.31128(6) 0.0201(2) Uani 1 1 d . . . . .
H27 H 0.851266 -0.214537 0.337862 0.024 Uiso 1 1 calc R U . . .
C28 C 0.72630(14) -0.29052(14) 0.25908(6) 0.0184(2) Uani 1 1 d . . . . .
H28 H 0.778027 -0.368467 0.244818 0.022 Uiso 1 1 calc R U . . .
C29 C 0.59412(13) -0.23918(14) 0.23207(6) 0.0156(2) Uani 1 1 d . . . . .
H29 H 0.542180 -0.276901 0.196636 0.019 Uiso 1 1 calc R U . . .
S1A S 0.8274(4) 0.6069(6) 0.4556(2) 0.0144(5) Uani 0.294(3) 1 d . . P A 2
N2A N 0.8791(11) 0.4904(12) 0.4084(4) 0.0158(16) Uani 0.294(3) 1 d . . P A 2


_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 C9 2.0400(12) . ?
Fe1 C8 2.0413(12) . ?
Fe1 C15 2.0423(12) . ?
Fe1 C12 2.0428(12) . ?
Fe1 C14 2.0437(12) . ?
Fe1 C11 2.0498(12) . ?
Fe1 C10 2.0498(12) . ?
Fe1 C16 2.0509(12) . ?
Fe1 C17 2.0520(12) . ?
Fe1 C13 2.0524(12) . ?
Fe2 C20 2.0249(12) . ?
Fe2 C21 2.0281(12) . ?
Fe2 C25 2.0377(12) . ?
Fe2 C26 2.0439(12) . ?
Fe2 C29 2.0442(12) . ?
Fe2 C24 2.0458(12) . ?
Fe2 C27 2.0463(13) . ?
Fe2 C28 2.0496(13) . ?
Fe2 C22 2.0525(12) . ?
Fe2 C23 2.0597(12) . ?
S1 N2 1.653(6) . ?
S1 C5 1.7059(16) . ?
N2 C3 1.381(7) . ?
N4 C5 1.3368(16) . ?
N4 C3 1.3589(17) . ?
C3 C6 1.4237(17) . ?
C3 S1A 1.609(5) . ?
C5 N2A 1.374(9) . ?
C5 C18 1.4176(17) . ?
C6 C7 1.2075(17) . ?
C7 C8 1.4219(16) . ?
C8 C9 1.4378(17) . ?
C8 C12 1.4396(17) . ?
C9 C10 1.4226(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.4258(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4224(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.4224(19) . ?
C13 C17 1.4255(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4262(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4298(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.4227(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.2032(17) . ?
C19 C20 1.4220(16) . ?
C20 C21 1.4406(17) . ?
C20 C24 1.4411(17) . ?
C21 C22 1.4240(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.4264(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.4233(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.4226(19) . ?
C25 C29 1.4268(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.427(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.426(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.4247(19) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
S1A N2A 1.644(10) . ?

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
C9 Fe1 C8 41.26(5) . . ?
C9 Fe1 C15 106.07(5) . . ?
C8 Fe1 C15 122.53(5) . . ?
C9 Fe1 C12 69.38(5) . . ?
C8 Fe1 C12 41.28(5) . . ?
C15 Fe1 C12 159.85(5) . . ?
C9 Fe1 C14 121.59(5) . . ?
C8 Fe1 C14 107.05(5) . . ?
C15 Fe1 C14 40.86(5) . . ?
C12 Fe1 C14 123.65(5) . . ?
C9 Fe1 C11 68.78(5) . . ?
C8 Fe1 C11 68.80(5) . . ?
C15 Fe1 C11 157.65(5) . . ?
C12 Fe1 C11 40.68(5) . . ?
C14 Fe1 C11 160.35(5) . . ?
C9 Fe1 C10 40.71(5) . . ?
C8 Fe1 C10 68.79(5) . . ?
C15 Fe1 C10 121.37(5) . . ?
C12 Fe1 C10 68.74(5) . . ?
C14 Fe1 C10 157.47(6) . . ?
C11 Fe1 C10 40.71(5) . . ?
C9 Fe1 C16 122.33(5) . . ?
C8 Fe1 C16 159.15(5) . . ?
C15 Fe1 C16 40.89(5) . . ?
C12 Fe1 C16 158.06(5) . . ?
C14 Fe1 C16 68.57(5) . . ?
C11 Fe1 C16 122.19(5) . . ?
C10 Fe1 C16 107.02(5) . . ?
C9 Fe1 C17 159.06(5) . . ?
C8 Fe1 C17 158.65(5) . . ?
C15 Fe1 C17 68.64(5) . . ?
C12 Fe1 C17 122.53(5) . . ?
C14 Fe1 C17 68.49(5) . . ?
C11 Fe1 C17 107.98(5) . . ?
C10 Fe1 C17 123.43(5) . . ?
C16 Fe1 C17 40.58(5) . . ?
C9 Fe1 C13 158.16(5) . . ?
C8 Fe1 C13 122.47(5) . . ?
C15 Fe1 C13 68.57(5) . . ?
C12 Fe1 C13 107.96(5) . . ?
C14 Fe1 C13 40.64(5) . . ?
C11 Fe1 C13 124.18(5) . . ?
C10 Fe1 C13 160.20(5) . . ?
C16 Fe1 C13 68.34(5) . . ?
C17 Fe1 C13 40.65(5) . . ?
C20 Fe2 C21 41.64(5) . . ?
C20 Fe2 C25 119.71(5) . . ?
C21 Fe2 C25 104.09(5) . . ?
C20 Fe2 C26 106.44(5) . . ?
C21 Fe2 C26 121.71(5) . . ?
C25 Fe2 C26 40.80(5) . . ?
C20 Fe2 C29 155.46(5) . . ?
C21 Fe2 C29 118.99(5) . . ?
C25 Fe2 C29 40.92(5) . . ?
C26 Fe2 C29 68.69(5) . . ?
C20 Fe2 C24 41.46(5) . . ?
C21 Fe2 C24 69.61(5) . . ?
C25 Fe2 C24 157.52(5) . . ?
C26 Fe2 C24 123.08(5) . . ?
C29 Fe2 C24 161.03(5) . . ?
C20 Fe2 C27 124.34(5) . . ?
C21 Fe2 C27 159.91(5) . . ?
C25 Fe2 C27 68.73(6) . . ?
C26 Fe2 C27 40.85(6) . . ?
C29 Fe2 C27 68.62(5) . . ?
C24 Fe2 C27 109.48(5) . . ?
C20 Fe2 C28 161.90(5) . . ?
C21 Fe2 C28 155.93(5) . . ?
C25 Fe2 C28 68.72(5) . . ?
C26 Fe2 C28 68.65(6) . . ?
C29 Fe2 C28 40.73(5) . . ?
C24 Fe2 C28 125.52(5) . . ?
C27 Fe2 C28 40.74(6) . . ?
C20 Fe2 C22 69.14(5) . . ?
C21 Fe2 C22 40.84(5) . . ?
C25 Fe2 C22 121.40(5) . . ?
C26 Fe2 C22 158.12(5) . . ?
C29 Fe2 C22 105.98(5) . . ?
C24 Fe2 C22 68.63(5) . . ?
C27 Fe2 C22 158.87(5) . . ?
C28 Fe2 C22 121.99(5) . . ?
C20 Fe2 C23 69.04(5) . . ?
C21 Fe2 C23 68.91(5) . . ?
C25 Fe2 C23 158.92(5) . . ?
C26 Fe2 C23 159.66(5) . . ?
C29 Fe2 C23 123.74(5) . . ?
C24 Fe2 C23 40.57(5) . . ?
C27 Fe2 C23 124.28(5) . . ?
C28 Fe2 C23 109.16(5) . . ?
C22 Fe2 C23 40.59(5) . . ?
N2 S1 C5 94.1(3) . . ?
C3 N2 S1 105.7(5) . . ?
C5 N4 C3 108.01(11) . . ?
N4 C3 N2 119.7(3) . . ?
N4 C3 C6 120.68(12) . . ?
N2 C3 C6 119.6(3) . . ?
N4 C3 S1A 112.40(19) . . ?
C6 C3 S1A 126.9(2) . . ?
N4 C5 N2A 118.8(4) . . ?
N4 C5 C18 123.42(11) . . ?
N2A C5 C18 117.8(4) . . ?
N4 C5 S1 112.43(10) . . ?
C18 C5 S1 124.14(10) . . ?
C7 C6 C3 177.62(14) . . ?
C6 C7 C8 178.93(14) . . ?
C7 C8 C9 125.37(11) . . ?
C7 C8 C12 126.89(11) . . ?
C9 C8 C12 107.71(10) . . ?
C7 C8 Fe1 125.35(8) . . ?
C9 C8 Fe1 69.33(7) . . ?
C12 C8 Fe1 69.41(7) . . ?
C10 C9 C8 107.78(11) . . ?
C10 C9 Fe1 70.01(7) . . ?
C8 C9 Fe1 69.42(7) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C11 108.38(11) . . ?
C9 C10 Fe1 69.28(7) . . ?
C11 C10 Fe1 69.64(7) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
Fe1 C10 H10 126.8 . . ?
C12 C11 C10 108.41(11) . . ?
C12 C11 Fe1 69.40(7) . . ?
C10 C11 Fe1 69.65(7) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Fe1 C11 H11 126.7 . . ?
C11 C12 C8 107.72(11) . . ?
C11 C12 Fe1 69.93(7) . . ?
C8 C12 Fe1 69.30(7) . . ?
C11 C12 H12 126.1 . . ?
C8 C12 H12 126.1 . . ?
Fe1 C12 H12 126.2 . . ?
C14 C13 C17 108.06(11) . . ?
C14 C13 Fe1 69.35(7) . . ?
C17 C13 Fe1 69.66(7) . . ?
C14 C13 H13 126.0 . . ?
C17 C13 H13 126.0 . . ?
Fe1 C13 H13 126.6 . . ?
C13 C14 C15 108.15(11) . . ?
C13 C14 Fe1 70.01(7) . . ?
C15 C14 Fe1 69.52(7) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C16 107.72(11) . . ?
C14 C15 Fe1 69.62(7) . . ?
C16 C15 Fe1 69.88(7) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe1 C15 H15 125.9 . . ?
C17 C16 C15 108.06(11) . . ?
C17 C16 Fe1 69.75(7) . . ?
C15 C16 Fe1 69.23(7) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe1 C16 H16 126.6 . . ?
C16 C17 C13 108.01(11) . . ?
C16 C17 Fe1 69.67(7) . . ?
C13 C17 Fe1 69.69(7) . . ?
C16 C17 H17 126.0 . . ?
C13 C17 H17 126.0 . . ?
Fe1 C17 H17 126.2 . . ?
C19 C18 C5 178.54(14) . . ?
C18 C19 C20 179.02(13) . . ?
C19 C20 C21 126.46(11) . . ?
C19 C20 C24 125.81(11) . . ?
C21 C20 C24 107.61(10) . . ?
C19 C20 Fe2 122.86(8) . . ?
C21 C20 Fe2 69.30(7) . . ?
C24 C20 Fe2 70.05(7) . . ?
C22 C21 C20 107.75(10) . . ?
C22 C21 Fe2 70.50(7) . . ?
C20 C21 Fe2 69.06(7) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Fe2 C21 H21 125.9 . . ?
C21 C22 C23 108.46(11) . . ?
C21 C22 Fe2 68.66(7) . . ?
C23 C22 Fe2 69.97(7) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe2 C22 H22 127.2 . . ?
C24 C23 C22 108.35(10) . . ?
C24 C23 Fe2 69.19(6) . . ?
C22 C23 Fe2 69.44(7) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe2 C23 H23 127.1 . . ?
C23 C24 C20 107.83(10) . . ?
C23 C24 Fe2 70.24(7) . . ?
C20 C24 Fe2 68.49(6) . . ?
C23 C24 H24 126.1 . . ?
C20 C24 H24 126.1 . . ?
Fe2 C24 H24 126.7 . . ?
C26 C25 C29 108.08(11) . . ?
C26 C25 Fe2 69.84(7) . . ?
C29 C25 Fe2 69.78(7) . . ?
C26 C25 H25 126.0 . . ?
C29 C25 H25 126.0 . . ?
Fe2 C25 H25 126.0 . . ?
C25 C26 C27 107.96(11) . . ?
C25 C26 Fe2 69.37(7) . . ?
C27 C26 Fe2 69.67(7) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe2 C26 H26 126.5 . . ?
C28 C27 C26 108.00(12) . . ?
C28 C27 Fe2 69.75(7) . . ?
C26 C27 Fe2 69.49(7) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe2 C27 H27 126.3 . . ?
C29 C28 C27 107.96(12) . . ?
C29 C28 Fe2 69.43(7) . . ?
C27 C28 Fe2 69.50(7) . . ?
C29 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Fe2 C28 H28 126.6 . . ?
C28 C29 C25 107.99(11) . . ?
C28 C29 Fe2 69.84(7) . . ?
C25 C29 Fe2 69.30(7) . . ?
C28 C29 H29 126.0 . . ?
C25 C29 H29 126.0 . . ?
Fe2 C29 H29 126.4 . . ?
C3 S1A N2A 96.1(4) . . ?
C5 N2A S1A 104.7(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
C5 S1 N2 C3 -0.3(5) . . . . ?
C5 N4 C3 N2 -1.0(4) . . . . ?
C5 N4 C3 C6 178.71(11) . . . . ?
C5 N4 C3 S1A -1.3(3) . . . . ?
S1 N2 C3 N4 0.8(6) . . . . ?
S1 N2 C3 C6 -178.9(2) . . . . ?
C3 N4 C5 N2A 1.7(6) . . . . ?
C3 N4 C5 C18 -177.80(12) . . . . ?
C3 N4 C5 S1 0.74(14) . . . . ?
N2 S1 C5 N4 -0.3(3) . . . . ?
N2 S1 C5 C18 178.2(3) . . . . ?
C7 C8 C9 C10 -179.12(11) . . . . ?
C12 C8 C9 C10 -0.74(13) . . . . ?
Fe1 C8 C9 C10 -59.75(8) . . . . ?
C7 C8 C9 Fe1 -119.37(12) . . . . ?
C12 C8 C9 Fe1 59.00(8) . . . . ?
C8 C9 C10 C11 0.54(14) . . . . ?
Fe1 C9 C10 C11 -58.83(9) . . . . ?
C8 C9 C10 Fe1 59.37(8) . . . . ?
C9 C10 C11 C12 -0.13(14) . . . . ?
Fe1 C10 C11 C12 -58.73(8) . . . . ?
C9 C10 C11 Fe1 58.60(9) . . . . ?
C10 C11 C12 C8 -0.33(13) . . . . ?
Fe1 C11 C12 C8 -59.22(8) . . . . ?
C10 C11 C12 Fe1 58.89(8) . . . . ?
C7 C8 C12 C11 179.01(11) . . . . ?
C9 C8 C12 C11 0.66(13) . . . . ?
Fe1 C8 C12 C11 59.61(8) . . . . ?
C7 C8 C12 Fe1 119.39(12) . . . . ?
C9 C8 C12 Fe1 -58.95(8) . . . . ?
C17 C13 C14 C15 0.16(14) . . . . ?
Fe1 C13 C14 C15 59.26(9) . . . . ?
C17 C13 C14 Fe1 -59.10(8) . . . . ?
C13 C14 C15 C16 0.17(14) . . . . ?
Fe1 C14 C15 C16 59.74(9) . . . . ?
C13 C14 C15 Fe1 -59.57(8) . . . . ?
C14 C15 C16 C17 -0.44(14) . . . . ?
Fe1 C15 C16 C17 59.14(9) . . . . ?
C14 C15 C16 Fe1 -59.58(9) . . . . ?
C15 C16 C17 C13 0.54(14) . . . . ?
Fe1 C16 C17 C13 59.36(8) . . . . ?
C15 C16 C17 Fe1 -58.82(9) . . . . ?
C14 C13 C17 C16 -0.43(14) . . . . ?
Fe1 C13 C17 C16 -59.34(9) . . . . ?
C14 C13 C17 Fe1 58.91(8) . . . . ?
C19 C20 C21 C22 -176.38(11) . . . . ?
C24 C20 C21 C22 -0.33(13) . . . . ?
Fe2 C20 C21 C22 -60.15(8) . . . . ?
C19 C20 C21 Fe2 -116.23(12) . . . . ?
C24 C20 C21 Fe2 59.82(8) . . . . ?
C20 C21 C22 C23 0.45(13) . . . . ?
Fe2 C21 C22 C23 -58.80(8) . . . . ?
C20 C21 C22 Fe2 59.24(8) . . . . ?
C21 C22 C23 C24 -0.40(14) . . . . ?
Fe2 C22 C23 C24 -58.39(8) . . . . ?
C21 C22 C23 Fe2 57.99(8) . . . . ?
C22 C23 C24 C20 0.19(13) . . . . ?
Fe2 C23 C24 C20 -58.35(8) . . . . ?
C22 C23 C24 Fe2 58.54(8) . . . . ?
C19 C20 C24 C23 176.17(11) . . . . ?
C21 C20 C24 C23 0.08(13) . . . . ?
Fe2 C20 C24 C23 59.44(8) . . . . ?
C19 C20 C24 Fe2 116.73(12) . . . . ?
C21 C20 C24 Fe2 -59.35(8) . . . . ?
C29 C25 C26 C27 0.35(14) . . . . ?
Fe2 C25 C26 C27 -59.17(9) . . . . ?
C29 C25 C26 Fe2 59.53(8) . . . . ?
C25 C26 C27 C28 -0.34(14) . . . . ?
Fe2 C26 C27 C28 -59.33(9) . . . . ?
C25 C26 C27 Fe2 58.99(9) . . . . ?
C26 C27 C28 C29 0.20(14) . . . . ?
Fe2 C27 C28 C29 -58.97(9) . . . . ?
C26 C27 C28 Fe2 59.16(9) . . . . ?
C27 C28 C29 C25 0.02(14) . . . . ?
Fe2 C28 C29 C25 -58.99(8) . . . . ?
C27 C28 C29 Fe2 59.01(9) . . . . ?
C26 C25 C29 C28 -0.23(14) . . . . ?
Fe2 C25 C29 C28 59.33(9) . . . . ?
C26 C25 C29 Fe2 -59.56(8) . . . . ?
N4 C3 S1A N2A 0.5(5) . . . . ?
C6 C3 S1A N2A -179.5(4) . . . . ?
N4 C5 N2A S1A -1.3(9) . . . . ?
C18 C5 N2A S1A 178.2(4) . . . . ?
C3 S1A N2A C5 0.4(7) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.077




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