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

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

data_Fe_PM_PEA_NCS_90K
_database_code_depnum_ccdc_archive 'CCDC 2309697'
loop_
_audit_author_name
_audit_author_address
'F. Javier Valverde Munoz'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), Rennes, France
France
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H28 Fe N6 S2'
_chemical_formula_sum            'C42 H28 Fe N6 S2'
_chemical_formula_weight         736.67
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C42 H28 Fe1 N6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.2537(4)
_cell_length_b                   14.2713(5)
_cell_length_c                   17.4543(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3550.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    91(5)
_cell_measurement_theta_max      27.2590
_cell_measurement_theta_min      3.1270
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 13 2 0.0636
-15 -13 1 0.0155
5 3 -24 0.0787
-2 0 25 0.0640
-1 20 -1 0.0383
1 -20 1 0.0216

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15.0663 13.1759 2.0729 -0.9736 -0.0770 -0.2151
-15.2156 -13.1016 0.7290 0.9428 0.0743 0.3250
4.9299 2.5451 -23.6487 0.0298 0.0045 -0.9995
-1.7934 0.2285 24.5025 -0.2386 -0.0211 0.9709
-1.2376 20.0681 -1.2773 -0.5135 -0.8389 -0.1804
1.3485 -20.0772 0.8161 0.5152 0.8418 0.1611

_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      91(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -91.00   1.00   90.00    --  -33.50 178.00 120.00   25
  2  ω     60.00 111.00   1.00   90.00    --   35.69 178.00   0.00   51
  3  ω     60.00  87.00   1.00   90.00    --   35.69 178.00 150.00   27
  4  ω     64.00  97.00   1.00   90.00    --   35.69 178.00 -60.00   33
  5  ω     17.00  90.00   1.00   90.00    --   35.69  57.00   0.00   73
  6  ω     40.00  75.00   1.00   90.00    --   35.69 -99.00   0.00   35
  7  ω      5.00  71.00   1.00   90.00    --   35.69 -99.00 120.00   66
  8  ω     -4.00  91.00   1.00   90.00    --   35.69  19.00-120.00   95
  9  ω     -6.00 101.00   1.00   90.00    --   35.69   0.00 150.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378347000
_diffrn_orient_matrix_UB_12      -0.0287011000
_diffrn_orient_matrix_UB_13      -0.0122376000
_diffrn_orient_matrix_UB_21      0.0295323000
_diffrn_orient_matrix_UB_22      -0.0398753000
_diffrn_orient_matrix_UB_23      0.0016727000
_diffrn_orient_matrix_UB_31      -0.0131886000
_diffrn_orient_matrix_UB_32      -0.0073354000
_diffrn_orient_matrix_UB_33      0.0387276000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2553
_reflns_number_total             3489
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.1675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9-C10 = C20-C19 = C21-C20 = C18-C17
 1.39 with sigma of 0.01
 C9-C10
 1.39 with sigma of 0.005
 C20-C19 = C21-C20
 1.39 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C9(H9), C2(H2), C5(H5), C21(H21), C12(H12), C19(H19),
 C10(H10), C3(H3), C20(H20), C4(H4), C18(H18), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.7500 0.7500 0.54898(2) 0.01409(14) Uani 1 2 d S T P . .
S1 S 0.77855(5) 0.51466(5) 0.36248(3) 0.02169(17) Uani 1 1 d . . . . .
N2 N 0.87208(13) 0.81266(15) 0.55312(10) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.72509(14) 0.83942(15) 0.63205(10) 0.0151(5) Uani 1 1 d . . . . .
N1 N 0.78553(14) 0.65996(16) 0.47000(11) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.79640(17) 0.88706(18) 0.65499(13) 0.0170(6) Uani 1 1 d . . . . .
H7 H 0.7934 0.9268 0.6986 0.020 Uiso 1 1 calc R U . . .
C8 C 0.63897(17) 0.84483(18) 0.67327(13) 0.0161(6) Uani 1 1 d . . . . .
C13 C 0.63612(18) 0.83411(19) 0.75220(13) 0.0203(6) Uani 1 1 d . . . . .
H13 H 0.6923 0.8234 0.7801 0.024 Uiso 1 1 calc R U . . .
C6 C 0.88151(18) 0.87656(19) 0.61046(13) 0.0173(6) Uani 1 1 d . . . . .
C9 C 0.55644(16) 0.85911(19) 0.63259(13) 0.0184(6) Uani 1 1 d D . . . .
H9 H 0.5584 0.8665 0.5785 0.022 Uiso 1 1 calc R U . . .
C15 C 0.30356(19) 0.87009(19) 0.81688(14) 0.0211(6) Uani 1 1 d . . . . .
C11 C 0.46811(18) 0.85327(19) 0.74980(14) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.94496(18) 0.80076(19) 0.50572(13) 0.0199(6) Uani 1 1 d . . . . .
H2 H 0.9387 0.7579 0.4644 0.024 Uiso 1 1 calc R U . . .
C1 C 0.78170(17) 0.59947(19) 0.42553(13) 0.0170(6) Uani 1 1 d . . . . .
C16 C 0.21177(18) 0.88313(19) 0.84929(13) 0.0192(6) Uani 1 1 d . . . . .
C5 C 0.96384(18) 0.9256(2) 0.62288(14) 0.0229(6) Uani 1 1 d . . . . .
H5 H 0.9687 0.9689 0.6641 0.028 Uiso 1 1 calc R U . . .
C21 C 0.20014(17) 0.9008(2) 0.92717(14) 0.0230(6) Uani 1 1 d D . . . .
H21 H 0.2535 0.9038 0.9597 0.028 Uiso 1 1 calc R U . . .
C12 C 0.55122(18) 0.8390(2) 0.79002(14) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.5495 0.8326 0.8442 0.027 Uiso 1 1 calc R U . . .
C19 C 0.03367(17) 0.9092(2) 0.91079(14) 0.0230(6) Uani 1 1 d D . . . .
H19 H -0.0271 0.9181 0.9319 0.028 Uiso 1 1 calc R U . . .
C10 C 0.47189(17) 0.86257(19) 0.67044(14) 0.0211(6) Uani 1 1 d D . . . .
H10 H 0.4156 0.8714 0.6422 0.025 Uiso 1 1 calc R U . . .
C3 C 1.02875(18) 0.8480(2) 0.51436(14) 0.0244(6) Uani 1 1 d . . . . .
H3 H 1.0788 0.8376 0.4795 0.029 Uiso 1 1 calc R U . . .
C20 C 0.11176(16) 0.9138(2) 0.95738(13) 0.0237(6) Uani 1 1 d D . . . .
H20 H 0.1046 0.9260 1.0106 0.028 Uiso 1 1 calc R U . . .
C14 C 0.37928(19) 0.86076(19) 0.78822(14) 0.0213(6) Uani 1 1 d . . . . .
C4 C 1.03929(19) 0.9106(2) 0.57402(15) 0.0251(7) Uani 1 1 d . . . . .
H4 H 1.0969 0.9427 0.5815 0.030 Uiso 1 1 calc R U . . .
C18 C 0.04413(18) 0.8917(2) 0.83349(14) 0.0245(6) Uani 1 1 d D . . . .
H18 H -0.0097 0.8887 0.8015 0.029 Uiso 1 1 calc R U . . .
C17 C 0.13218(18) 0.8786(2) 0.80237(14) 0.0227(6) Uani 1 1 d D . . . .
H17 H 0.1388 0.8664 0.7491 0.027 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 N2 1.958(2) 2_665 ?
Fe1 N2 1.958(2) . ?
Fe1 N3 1.964(2) . ?
Fe1 N3 1.964(2) 2_665 ?
Fe1 N1 1.951(2) . ?
Fe1 N1 1.951(2) 2_665 ?
S1 C1 1.636(3) . ?
N2 C6 1.361(3) . ?
N2 C2 1.339(3) . ?
N3 C7 1.287(3) . ?
N3 C8 1.425(3) . ?
N1 C1 1.162(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.449(3) . ?
C8 C13 1.387(3) . ?
C8 C9 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(3) . ?
C6 C5 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C15 C16 1.438(4) . ?
C15 C14 1.197(3) . ?
C11 C12 1.392(4) . ?
C11 C10 1.392(3) . ?
C11 C14 1.437(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C16 C21 1.392(3) . ?
C16 C17 1.401(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(3) . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C19 C18 1.380(3) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C20 H20 0.9500 . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.380(3) . ?
C17 H17 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
N2 Fe1 N2 175.77(11) 2_665 . ?
N2 Fe1 N3 96.25(8) 2_665 . ?
N2 Fe1 N3 80.60(8) . . ?
N2 Fe1 N3 96.25(8) . 2_665 ?
N2 Fe1 N3 80.59(8) 2_665 2_665 ?
N3 Fe1 N3 84.83(11) 2_665 . ?
N1 Fe1 N2 95.52(8) 2_665 2_665 ?
N1 Fe1 N2 95.52(8) . . ?
N1 Fe1 N2 87.48(8) 2_665 . ?
N1 Fe1 N2 87.48(8) . 2_665 ?
N1 Fe1 N3 175.10(8) 2_665 2_665 ?
N1 Fe1 N3 92.68(8) . 2_665 ?
N1 Fe1 N3 175.10(8) . . ?
N1 Fe1 N3 92.68(8) 2_665 . ?
N1 Fe1 N1 90.11(12) . 2_665 ?
C6 N2 Fe1 114.90(16) . . ?
C2 N2 Fe1 127.51(17) . . ?
C2 N2 C6 117.6(2) . . ?
C7 N3 Fe1 115.49(16) . . ?
C7 N3 C8 119.7(2) . . ?
C8 N3 Fe1 124.31(16) . . ?
C1 N1 Fe1 161.6(2) . . ?
N3 C7 H7 122.0 . . ?
N3 C7 C6 116.1(2) . . ?
C6 C7 H7 122.0 . . ?
C13 C8 N3 121.4(2) . . ?
C13 C8 C9 119.9(2) . . ?
C9 C8 N3 118.6(2) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
N2 C6 C7 112.4(2) . . ?
N2 C6 C5 122.6(2) . . ?
C5 C6 C7 125.0(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C14 C15 C16 178.2(3) . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 C14 121.7(2) . . ?
C10 C11 C14 119.4(2) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.8(2) . . ?
C3 C2 H2 118.6 . . ?
N1 C1 S1 178.8(2) . . ?
C21 C16 C15 121.1(2) . . ?
C21 C16 C17 118.9(2) . . ?
C17 C16 C15 120.1(2) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C15 C14 C11 176.3(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?

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
Fe1 N2 C6 C7 -2.2(3) . . . . ?
Fe1 N2 C6 C5 178.4(2) . . . . ?
Fe1 N2 C2 C3 -179.23(19) . . . . ?
Fe1 N3 C7 C6 7.3(3) . . . . ?
Fe1 N3 C8 C13 122.0(2) . . . . ?
Fe1 N3 C8 C9 -56.6(3) . . . . ?
N2 C6 C5 C4 1.3(4) . . . . ?
N2 C2 C3 C4 0.0(4) . . . . ?
N3 C7 C6 N2 -3.3(3) . . . . ?
N3 C7 C6 C5 176.0(2) . . . . ?
N3 C8 C13 C12 -179.5(2) . . . . ?
N3 C8 C9 C10 178.5(2) . . . . ?
C7 N3 C8 C13 -49.1(4) . . . . ?
C7 N3 C8 C9 132.3(3) . . . . ?
C7 C6 C5 C4 -178.0(2) . . . . ?
C8 N3 C7 C6 179.2(2) . . . . ?
C8 C13 C12 C11 1.0(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C6 N2 C2 C3 2.1(4) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C9 C8 C13 C12 -0.9(4) . . . . ?
C15 C16 C21 C20 179.5(3) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C2 N2 C6 C7 176.6(2) . . . . ?
C2 N2 C6 C5 -2.7(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C16 C21 C20 C19 0.2(4) . . . . ?
C21 C16 C17 C18 0.2(4) . . . . ?
C12 C11 C10 C9 -0.9(4) . . . . ?
C19 C18 C17 C16 -0.2(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C14 C11 C12 C13 -178.6(3) . . . . ?
C14 C11 C10 C9 177.6(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.027
_oxdiff_exptl_absorpt_empirical_full_min 0.975
####################################################################### 
# 
# 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_Fe_PM_PEA_NCS_300K_CCDC2309698
_database_code_depnum_ccdc_archive 'CCDC 2309698'
loop_
_audit_author_name
_audit_author_address
'F. Javier Valverde Munoz'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), Rennes, France
France
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Fe_PM_PEA_NCS_300K_CCDC2309698 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Due to the beamstop position and weak diffraction signal, reflections below Theta(Min) =  3.14 are missing.
;
_vrf_RINTA01_Fe_PM_PEA_NCS_300K_CCDC2309698 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Weak diffraction signal at 300 K.
;
_vrf_PLAT790_Fe_PM_PEA_NCS_300K_CCDC2309698 
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
RESPONSE: This is the low-symmetry high-spin phase of a high-symmetry low-spin phase for [Fe(PM-PEA)2(NCS)2]. The origin of the lattice parameters has been chosen to match the orientation defined for the high-symmetry low-spin phase, in order to allow us a direct comparison of both phases
;
# Added during the CSD deposition process: Thursday 23 January 2025 08:10 AM
# end Validation Reply Form

_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H28 Fe N6 S2'
_chemical_formula_sum            'C42 H28 Fe N6 S2'
_chemical_formula_weight         736.67
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C42 H26 Fe1 N6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6569(10)
_cell_length_b                   14.5792(10)
_cell_length_c                   16.8595(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.153(5)
_cell_angle_gamma                90
_cell_volume                     3842.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    300.00(12)
_cell_measurement_theta_max      31.8350
_cell_measurement_theta_min      3.6460
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -3 23 0.0795
-1 4 -23 0.0545
-22 -1 2 0.0239
22 1 -1 0.0736
3 20 0 0.0264
-3 -20 -2 0.0345

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.3500 -3.3760 22.9323 0.0970 -0.0947 -0.9908
-0.5083 3.5165 -23.3440 -0.1890 0.1818 0.9650
-22.0646 -0.8471 1.5831 0.7001 -0.6625 0.2662
22.0684 0.7932 -1.2259 -0.6971 0.6596 -0.2809
2.8105 20.3767 -0.1618 0.5181 0.8475 0.1152
-3.3078 -20.2570 -1.5448 -0.5213 -0.8525 -0.0387

_exptl_special_details           
;
 This is the low-symmetry high-spin phase of a high-symmetry low-spin phase for [Fe(PM-PEA)2(NCS)2]. The origin of the lattice parameters has been chosen to match the orientation defined for the high-symmetry low-spin phase, in order to allow us a direct comparison of both phases. 

Due to the beamstop position and weak diffraction signal, reflections below Theta(Min) =  3.14 are missing.

#===============================================================================
Missing Reflections (Asym. Refl. Unit) below sin(th)/lambda = 0.600
#===============================================================================
   Nr       H    K    L  sin(th)/lambda   Theta        I(calc)  I(calc)/I(max)
#-------------------------------------------------------------------------------
    1       0    2    0      0.069         2.79*       1059.79      0.00962
    2       1    0    0      0.032         1.30*       2863.54      0.02598
    3       1    1    0      0.047         1.91*      51154.54      0.46416
    4       1    2    0      0.076         3.08*       3225.74      0.02927
    5       2    0    0      0.064         2.61*       2323.04      0.02108
    6       2    1    0      0.073         2.96*       5972.38      0.05419
    7      -2    1    1      0.077         3.14        1951.81      0.01771
    8      -1    1    1      0.055         2.22*        217.01      0.00197
    9       0    1    1      0.045         1.85*       1249.84      0.01134
   10       0    2    1      0.075         3.05*       1657.96      0.01504
   11       1    1    1      0.056         2.30*        891.63      0.00809
   12      -1    0    2      0.066         2.68*      57520.33      0.52192
   13      -1    1    2      0.074         3.03*      21674.20      0.19666
   14       0    0    2      0.059         2.42*       1719.90      0.01561
   15       0    1    2      0.069         2.79*       3497.58      0.03174
   16       1    0    2      0.069         2.81*      64053.06      0.58119

  ** Note: I(max) is the maximum I(obs) encountered in the fcf-file **

      Starred Reflections have a Theta below Theta(Min) =  3.14


;
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45533
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  14.00   1.00   45.00    --    1.09 -99.00 150.00   33
  2  ω    -76.00 -41.00   1.00   45.00    --    1.09 178.00-120.00   35
  3  ω     -8.00  37.00   1.00   45.00    --    1.09  77.00   0.00   45
  4  ω     18.00  45.00   1.00   45.00    --    1.09 -99.00 150.00   27
  5  ω    -32.00  -5.00   1.00   45.00    --    1.09 -57.00-120.00   27
  6  ω    -66.00 -40.00   1.00   45.00    --    1.09 -57.00-120.00   26
  7  ω    -45.00 -19.00   1.00   90.00    --  -39.83 -57.00-120.00   26
  8  ω   -110.00 -46.00   1.00   90.00    --  -39.83 -57.00 -60.00   64
  9  ω     12.00  90.00   1.00   90.00    --   42.02-125.00 -60.00   78
 10  ω      9.00 118.00   1.00   90.00    --   42.02  19.00  90.00  109
 11  ω    -31.00  47.00   1.00   90.00    --   42.02 -38.00 150.00   78
 12  ω    -19.00  81.00   1.00   90.00    --   42.02 -99.00 150.00  100
 13  ω    -30.00  68.00   1.00   90.00    --   42.02 -77.00 -30.00   98
 14  ω     16.00  65.00   1.00   90.00    --   42.02 -99.00  90.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319256000
_diffrn_orient_matrix_UB_12      0.0299334000
_diffrn_orient_matrix_UB_13      0.0133021000
_diffrn_orient_matrix_UB_21      0.0283852000
_diffrn_orient_matrix_UB_22      0.0376570000
_diffrn_orient_matrix_UB_23      -0.0027314000
_diffrn_orient_matrix_UB_31      -0.0152125000
_diffrn_orient_matrix_UB_32      0.0074357000
_diffrn_orient_matrix_UB_33      -0.0398871000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3367
_reflns_number_total             7553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9'-C8' = C9'-C10' = C8'-C13' = C13'-C12' = C12'-C11' = C17'-C16' = C21'-C16'
 = C20'-C19' = C19'-C18' = C9-C8 = C13-C12 = C9-C10 = C11-C10 = C17-C16 = C19-
 C18 = C20-C19
 1.39 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C7'(H7'), C13(H13), C7(H7), C5'(H5'), C13'(H13'), C12'(H12'),
 C10'(H10'), C9'(H9'), C12(H12), C2'(H2'), C4'(H4'), C21(H21), C17(H17),
 C21'(H21'), C3'(H3'), C5(H5), C18(H18), C19'(H19'), C17'(H17'), C20'(H20'),
 C2(H2), C19(H19), C20(H20), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.20486(4) 0.70904(4) 1.04507(3) 0.0601(2) Uani 1 1 d . . . . .
S1 S -0.30743(9) 0.49536(9) 0.84521(7) 0.0826(4) Uani 1 1 d . . . . .
S1' S -0.05918(9) 0.92467(9) 0.88817(7) 0.0844(4) Uani 1 1 d . . . . .
N3 N -0.2226(2) 0.6186(2) 1.15228(17) 0.0505(9) Uani 1 1 d . . . . .
N2' N -0.3221(2) 0.7819(2) 1.0664(2) 0.0588(10) Uani 1 1 d . . . . .
N3' N -0.1714(3) 0.8086(2) 1.14394(18) 0.0552(10) Uani 1 1 d . . . . .
N2 N -0.0838(2) 0.6373(2) 1.0681(2) 0.0639(10) Uani 1 1 d . . . . .
N1' N -0.1543(3) 0.7927(3) 0.9616(2) 0.0783(13) Uani 1 1 d . . . . .
C8 C -0.2954(3) 0.6138(3) 1.1984(2) 0.0508(11) Uani 1 1 d D . . . .
C6' C -0.3206(3) 0.8346(3) 1.1327(3) 0.0587(12) Uani 1 1 d . . . . .
N1 N -0.2641(3) 0.6192(3) 0.9658(2) 0.0815(13) Uani 1 1 d . . . . .
C8' C -0.0897(3) 0.8182(3) 1.1831(2) 0.0558(12) Uani 1 1 d D . . . .
C1 C -0.2821(3) 0.5680(3) 0.9159(2) 0.0611(13) Uani 1 1 d . . . . .
C9 C -0.3749(3) 0.6025(3) 1.1600(3) 0.0569(12) Uani 1 1 d D . . . .
H9 H -0.378(2) 0.590(2) 1.105(2) 0.068 Uiso 1 1 d . U . . .
C1' C -0.1145(3) 0.8474(3) 0.9312(2) 0.0589(13) Uani 1 1 d . . . . .
C10 C -0.4477(3) 0.5989(3) 1.2028(2) 0.0637(13) Uani 1 1 d D . . . .
H10 H -0.5006 0.5894 1.1763 0.076 Uiso 1 1 calc R U . . .
C7' C -0.2359(3) 0.8464(3) 1.1721(2) 0.0628(13) Uani 1 1 d . . . . .
H7' H -0.2293 0.8817 1.2179 0.075 Uiso 1 1 calc R U . . .
C13 C -0.2897(3) 0.6250(3) 1.2798(2) 0.0684(13) Uani 1 1 d D . . . .
H13 H -0.2366 0.6337 1.3062 0.082 Uiso 1 1 calc R U . . .
C7 C -0.1539(3) 0.5789(3) 1.1780(2) 0.0608(12) Uani 1 1 d . . . . .
H7 H -0.1532 0.5451 1.2248 0.073 Uiso 1 1 calc R U . . .
C16 C -0.6637(3) 0.5876(3) 1.3971(3) 0.0661(13) Uani 1 1 d D . . . .
C11 C -0.4427(3) 0.6092(3) 1.2850(2) 0.0610(12) Uani 1 1 d D . . . .
C6 C -0.0769(3) 0.5865(3) 1.1346(3) 0.0622(12) Uani 1 1 d . . . . .
C14 C -0.5189(3) 0.6052(3) 1.3283(3) 0.0691(14) Uani 1 1 d . . . . .
C5' C -0.3931(3) 0.8740(3) 1.1595(3) 0.0715(14) Uani 1 1 d . . . . .
H5' H -0.3903 0.9091 1.2056 0.086 Uiso 1 1 calc R U . . .
C11' C 0.0752(3) 0.8278(3) 1.2541(3) 0.0680(13) Uani 1 1 d D . . . .
C13' C -0.0751(3) 0.7973(3) 1.2624(2) 0.0716(14) Uani 1 1 d D . . . .
H13' H -0.1205 0.7805 1.2926 0.086 Uiso 1 1 calc R U . . .
C16' C 0.3134(3) 0.8592(3) 1.3566(3) 0.0714(14) Uani 1 1 d D . . . .
C12' C 0.0067(3) 0.8014(3) 1.2972(2) 0.0764(15) Uani 1 1 d D . . . .
H12' H 0.0160 0.7860 1.3505 0.092 Uiso 1 1 calc R U . . .
C15 C -0.5835(3) 0.5986(3) 1.3613(3) 0.0715(14) Uani 1 1 d . . . . .
C10' C 0.0602(3) 0.8479(3) 1.1740(3) 0.0734(14) Uani 1 1 d D . . . .
H10' H 0.1055 0.8648 1.1437 0.088 Uiso 1 1 calc R U . . .
C14' C 0.1598(4) 0.8363(3) 1.2910(3) 0.0748(15) Uani 1 1 d . . . . .
C9' C -0.0216(3) 0.8428(3) 1.1391(2) 0.0719(14) Uani 1 1 d D . . . .
H9' H -0.0308 0.8561 1.0854 0.086 Uiso 1 1 calc R U . . .
C12 C -0.3630(3) 0.6231(3) 1.3220(2) 0.0766(15) Uani 1 1 d D . . . .
H12 H -0.3584 0.6315 1.3768 0.092 Uiso 1 1 calc R U . . .
C2' C -0.3970(4) 0.7731(3) 1.0259(3) 0.0708(14) Uani 1 1 d . . . . .
H2' H -0.3988 0.7388 0.9794 0.085 Uiso 1 1 calc R U . . .
C4' C -0.4701(3) 0.8610(4) 1.1173(3) 0.0855(16) Uani 1 1 d . . . . .
H4' H -0.5202 0.8858 1.1355 0.103 Uiso 1 1 calc R U . . .
C15' C 0.2294(4) 0.8457(3) 1.3210(3) 0.0761(15) Uani 1 1 d . . . . .
C21 C -0.6685(4) 0.5517(3) 1.4724(3) 0.0864(16) Uani 1 1 d . . . . .
H21 H -0.6187 0.5364 1.5020 0.104 Uiso 1 1 calc R U . . .
C17 C -0.7386(3) 0.6098(3) 1.3539(3) 0.0796(15) Uani 1 1 d D . . . .
H17 H -0.7359 0.6335 1.3029 0.096 Uiso 1 1 calc R U . . .
C21' C 0.3255(3) 0.8844(3) 1.4354(3) 0.0832(15) Uani 1 1 d D . . . .
H21' H 0.2785 0.8898 1.4665 0.100 Uiso 1 1 calc R U . . .
C3' C -0.4722(4) 0.8118(4) 1.0487(3) 0.0847(16) Uani 1 1 d . . . . .
H3' H -0.5230 0.8043 1.0181 0.102 Uiso 1 1 calc R U . . .
C5 C -0.0015(4) 0.5459(4) 1.1609(3) 0.0869(16) Uani 1 1 d . . . . .
H5 H 0.0018 0.5128 1.2081 0.104 Uiso 1 1 calc R U . . .
C18 C -0.8172(4) 0.5974(4) 1.3855(3) 0.0991(18) Uani 1 1 d D . . . .
H18 H -0.8670 0.6130 1.3560 0.119 Uiso 1 1 calc R U . . .
C19' C 0.4753(4) 0.8917(4) 1.4233(4) 0.0930(17) Uani 1 1 d D . . . .
H19' H 0.5296 0.9044 1.4455 0.112 Uiso 1 1 calc R U . . .
C17' C 0.3848(4) 0.8480(4) 1.3131(3) 0.0908(17) Uani 1 1 d D . . . .
H17' H 0.3778 0.8297 1.2603 0.109 Uiso 1 1 calc R U . . .
C20' C 0.4057(4) 0.9017(4) 1.4684(3) 0.0944(18) Uani 1 1 d D . . . .
H20' H 0.4129 0.9201 1.5212 0.113 Uiso 1 1 calc R U . . .
C2 C -0.0145(4) 0.6448(4) 1.0264(3) 0.0950(18) Uani 1 1 d . . . . .
H2 H -0.0180 0.6800 0.9803 0.114 Uiso 1 1 calc R U . . .
C19 C -0.8216(4) 0.5620(4) 1.4608(3) 0.1021(19) Uani 1 1 d D . . . .
H19 H -0.8744 0.5538 1.4826 0.123 Uiso 1 1 calc R U . . .
C20 C -0.7471(4) 0.5386(4) 1.5038(3) 0.1026(19) Uani 1 1 d D . . . .
H20 H -0.7499 0.5139 1.5545 0.123 Uiso 1 1 calc R U . . .
C4 C 0.0688(4) 0.5548(4) 1.1167(4) 0.111(2) Uani 1 1 d . . . . .
H4 H 0.1205 0.5280 1.1337 0.133 Uiso 1 1 calc R U . . .
C18' C 0.4657(4) 0.8630(4) 1.3456(4) 0.0942(18) Uani 1 1 d D . . . .
H18' H 0.526(3) 0.857(3) 1.321(2) 0.113 Uiso 1 1 d . U . . .
C3 C 0.0621(4) 0.6031(5) 1.0478(4) 0.116(2) Uani 1 1 d . . . . .
H3 H 0.1084 0.6079 1.0157 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.267(3) . ?
Fe1 N2' 2.168(4) . ?
Fe1 N3' 2.251(3) . ?
Fe1 N2 2.181(4) . ?
Fe1 N1' 2.053(4) . ?
Fe1 N1 2.056(4) . ?
S1 C1 1.627(5) . ?
S1' C1' 1.617(5) . ?
N3 C8 1.416(5) . ?
N3 C7 1.276(5) . ?
N2' C6' 1.355(5) . ?
N2' C2' 1.331(5) . ?
N3' C8' 1.414(5) . ?
N3' C7' 1.265(5) . ?
N2 C6 1.343(5) . ?
N2 C2 1.329(6) . ?
N1' C1' 1.151(5) . ?
C8 C9 1.379(4) . ?
C8 C13 1.380(5) . ?
C6' C7' 1.461(6) . ?
C6' C5' 1.370(6) . ?
N1 C1 1.148(5) . ?
C8' C13' 1.379(3) . ?
C8' C9' 1.379(4) . ?
C9 H9 0.94(3) . ?
C9 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C7' H7' 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.448(6) . ?
C16 C15 1.433(6) . ?
C16 C21 1.378(5) . ?
C16 C17 1.384(4) . ?
C11 C14 1.434(6) . ?
C11 C12 1.380(5) . ?
C6 C5 1.372(6) . ?
C14 C15 1.184(6) . ?
C5' H5' 0.9300 . ?
C5' C4' 1.380(6) . ?
C11' C12' 1.383(4) . ?
C11' C10' 1.388(5) . ?
C11' C14' 1.436(6) . ?
C13' H13' 0.9300 . ?
C13' C12' 1.380(4) . ?
C16' C15' 1.428(6) . ?
C16' C21' 1.381(4) . ?
C16' C17' 1.381(4) . ?
C12' H12' 0.9300 . ?
C10' H10' 0.9300 . ?
C10' C9' 1.382(4) . ?
C14' C15' 1.185(6) . ?
C9' H9' 0.9300 . ?
C12 H12 0.9300 . ?
C2' H2' 0.9300 . ?
C2' C3' 1.379(6) . ?
C4' H4' 0.9300 . ?
C4' C3' 1.360(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(6) . ?
C21' H21' 0.9300 . ?
C21' C20' 1.369(6) . ?
C3' H3' 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.370(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(4) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.370(4) . ?
C19' C18' 1.376(4) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.370(7) . ?
C20' H20' 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.358(7) . ?
C18' H18' 1.05(5) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2' Fe1 N3 90.62(13) . . ?
N2' Fe1 N3' 74.09(14) . . ?
N2' Fe1 N2 160.21(13) . . ?
N3' Fe1 N3 79.56(11) . . ?
N2 Fe1 N3 73.90(14) . . ?
N2 Fe1 N3' 90.71(14) . . ?
N1' Fe1 N3 163.89(15) . . ?
N1' Fe1 N2' 100.62(15) . . ?
N1' Fe1 N3' 92.37(14) . . ?
N1' Fe1 N2 92.45(16) . . ?
N1' Fe1 N1 96.31(15) . . ?
N1 Fe1 N3 94.42(13) . . ?
N1 Fe1 N2' 93.69(16) . . ?
N1 Fe1 N3' 166.18(16) . . ?
N1 Fe1 N2 99.62(15) . . ?
C8 N3 Fe1 127.1(3) . . ?
C7 N3 Fe1 113.3(3) . . ?
C7 N3 C8 118.7(4) . . ?
C6' N2' Fe1 116.0(3) . . ?
C2' N2' Fe1 126.7(3) . . ?
C2' N2' C6' 116.9(4) . . ?
C8' N3' Fe1 125.3(3) . . ?
C7' N3' Fe1 113.5(3) . . ?
C7' N3' C8' 120.2(4) . . ?
C6 N2 Fe1 116.2(3) . . ?
C2 N2 Fe1 126.4(4) . . ?
C2 N2 C6 117.2(4) . . ?
C1' N1' Fe1 163.0(4) . . ?
C9 C8 N3 118.7(4) . . ?
C9 C8 C13 119.2(4) . . ?
C13 C8 N3 122.0(4) . . ?
N2' C6' C7' 114.5(4) . . ?
N2' C6' C5' 122.2(4) . . ?
C5' C6' C7' 123.3(5) . . ?
C1 N1 Fe1 167.0(4) . . ?
C13' C8' N3' 121.9(4) . . ?
C9' C8' N3' 118.7(4) . . ?
C9' C8' C13' 119.2(4) . . ?
N1 C1 S1 179.9(6) . . ?
C8 C9 H9 119(2) . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 120(2) . . ?
N1' C1' S1' 179.6(5) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
N3' C7' C6' 120.2(4) . . ?
N3' C7' H7' 119.9 . . ?
C6' C7' H7' 119.9 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
N3 C7 H7 119.9 . . ?
N3 C7 C6 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C21 C16 C15 121.6(5) . . ?
C21 C16 C17 119.1(4) . . ?
C17 C16 C15 119.3(5) . . ?
C10 C11 C14 120.0(4) . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C14 122.2(4) . . ?
N2 C6 C7 115.7(4) . . ?
N2 C6 C5 122.4(5) . . ?
C5 C6 C7 121.9(5) . . ?
C15 C14 C11 176.5(5) . . ?
C6' C5' H5' 120.4 . . ?
C6' C5' C4' 119.3(5) . . ?
C4' C5' H5' 120.4 . . ?
C12' C11' C10' 118.3(4) . . ?
C12' C11' C14' 121.3(4) . . ?
C10' C11' C14' 120.4(4) . . ?
C8' C13' H13' 119.9 . . ?
C8' C13' C12' 120.1(4) . . ?
C12' C13' H13' 119.9 . . ?
C21' C16' C15' 121.1(5) . . ?
C17' C16' C15' 120.9(5) . . ?
C17' C16' C21' 118.0(5) . . ?
C11' C12' H12' 119.4 . . ?
C13' C12' C11' 121.2(4) . . ?
C13' C12' H12' 119.4 . . ?
C14 C15 C16 176.5(5) . . ?
C11' C10' H10' 119.8 . . ?
C9' C10' C11' 120.4(4) . . ?
C9' C10' H10' 119.8 . . ?
C15' C14' C11' 178.3(5) . . ?
C8' C9' C10' 120.7(4) . . ?
C8' C9' H9' 119.7 . . ?
C10' C9' H9' 119.7 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12 119.2 . . ?
N2' C2' H2' 118.0 . . ?
N2' C2' C3' 124.0(5) . . ?
C3' C2' H2' 118.0 . . ?
C5' C4' H4' 120.3 . . ?
C3' C4' C5' 119.4(5) . . ?
C3' C4' H4' 120.3 . . ?
C14' C15' C16' 178.7(5) . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C16' C21' H21' 119.5 . . ?
C20' C21' C16' 121.0(5) . . ?
C20' C21' H21' 119.5 . . ?
C2' C3' H3' 120.9 . . ?
C4' C3' C2' 118.1(5) . . ?
C4' C3' H3' 120.9 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C20' C19' H19' 119.6 . . ?
C20' C19' C18' 120.9(5) . . ?
C18' C19' H19' 119.6 . . ?
C16' C17' H17' 119.1 . . ?
C18' C17' C16' 121.8(5) . . ?
C18' C17' H17' 119.1 . . ?
C21' C20' C19' 119.6(5) . . ?
C21' C20' H20' 120.2 . . ?
C19' C20' H20' 120.2 . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.4(5) . . ?
C3 C2 H2 118.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C19' C18' H18' 110(2) . . ?
C17' C18' C19' 118.6(5) . . ?
C17' C18' H18' 131(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C8 C9 50.2(5) . . . . ?
Fe1 N3 C8 C13 -126.3(4) . . . . ?
Fe1 N3 C7 C6 -6.2(5) . . . . ?
Fe1 N2' C6' C7' 10.1(4) . . . . ?
Fe1 N2' C6' C5' -170.7(3) . . . . ?
Fe1 N2' C2' C3' 170.7(4) . . . . ?
Fe1 N3' C8' C13' -114.8(4) . . . . ?
Fe1 N3' C8' C9' 60.5(5) . . . . ?
Fe1 N3' C7' C6' -9.2(5) . . . . ?
Fe1 N2 C6 C7 5.9(5) . . . . ?
Fe1 N2 C6 C5 -172.8(4) . . . . ?
Fe1 N2 C2 C3 174.7(4) . . . . ?
N3 C8 C9 C10 -179.0(4) . . . . ?
N3 C8 C13 C12 177.6(4) . . . . ?
N3 C7 C6 N2 0.5(6) . . . . ?
N3 C7 C6 C5 179.1(4) . . . . ?
N2' C6' C7' N3' -0.2(6) . . . . ?
N2' C6' C5' C4' -0.9(7) . . . . ?
N2' C2' C3' C4' -0.8(8) . . . . ?
N3' C8' C13' C12' 175.4(4) . . . . ?
N3' C8' C9' C10' -176.3(4) . . . . ?
N2 C6 C5 C4 -2.2(8) . . . . ?
N2 C2 C3 C4 -2.7(10) . . . . ?
C8 N3 C7 C6 -176.7(4) . . . . ?
C8 C9 C10 C11 1.8(7) . . . . ?
C8 C13 C12 C11 0.8(7) . . . . ?
C6' N2' C2' C3' -2.0(7) . . . . ?
C6' C5' C4' C3' -1.9(7) . . . . ?
C8' N3' C7' C6' -178.5(3) . . . . ?
C8' C13' C12' C11' 1.2(7) . . . . ?
C9 C8 C13 C12 1.1(6) . . . . ?
C9 C10 C11 C14 -180.0(4) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C7' N3' C8' C13' 53.1(6) . . . . ?
C7' N3' C8' C9' -131.6(4) . . . . ?
C7' C6' C5' C4' 178.3(4) . . . . ?
C13 C8 C9 C10 -2.4(6) . . . . ?
C7 N3 C8 C9 -140.7(4) . . . . ?
C7 N3 C8 C13 42.7(6) . . . . ?
C7 C6 C5 C4 179.3(5) . . . . ?
C16 C21 C20 C19 -0.6(9) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C6 N2 C2 C3 0.3(8) . . . . ?
C6 C5 C4 C3 -0.3(9) . . . . ?
C14 C11 C12 C13 178.6(4) . . . . ?
C5' C6' C7' N3' -179.5(4) . . . . ?
C5' C4' C3' C2' 2.8(8) . . . . ?
C11' C10' C9' C8' 0.3(7) . . . . ?
C13' C8' C9' C10' -0.9(7) . . . . ?
C16' C21' C20' C19' -1.6(8) . . . . ?
C16' C17' C18' C19' -1.2(9) . . . . ?
C12' C11' C10' C9' 1.0(7) . . . . ?
C15 C16 C21 C20 -177.4(5) . . . . ?
C15 C16 C17 C18 178.0(5) . . . . ?
C10' C11' C12' C13' -1.8(7) . . . . ?
C14' C11' C12' C13' 177.0(4) . . . . ?
C14' C11' C10' C9' -177.7(4) . . . . ?
C9' C8' C13' C12' 0.2(7) . . . . ?
C2' N2' C6' C7' -176.5(4) . . . . ?
C2' N2' C6' C5' 2.8(6) . . . . ?
C15' C16' C21' C20' -176.8(5) . . . . ?
C15' C16' C17' C18' 178.2(5) . . . . ?
C21 C16 C17 C18 0.6(7) . . . . ?
C17 C16 C21 C20 -0.1(7) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C21' C16' C17' C18' -1.4(8) . . . . ?
C5 C4 C3 C2 2.6(10) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C17' C16' C21' C20' 2.8(7) . . . . ?
C20' C19' C18' C17' 2.4(9) . . . . ?
C2 N2 C6 C7 -179.2(4) . . . . ?
C2 N2 C6 C5 2.1(7) . . . . ?
C18' C19' C20' C21' -1.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.018
_oxdiff_exptl_absorpt_empirical_full_min 0.984
_exptl_crystal_preparation       'Magnetic properties'
