# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_str1-300K
_database_code_depnum_ccdc_archive 'CCDC 2325289'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 2(Cl O4)'
_chemical_formula_sum            'C18 H12 Cl2 Fe N6 O8 S6'
_chemical_formula_weight         759.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C18 N6 H24 S6 Cl2 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.2500(3)
_cell_length_b                   9.8245(2)
_cell_length_c                   16.8597(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.972(2)
_cell_angle_gamma                90
_cell_volume                     2746.96(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    300.5(8)
_cell_measurement_theta_max      75.2250
_cell_measurement_theta_min      5.2460
_shelx_estimated_absorpt_T_max   0.336
_shelx_estimated_absorpt_T_min   0.182
_exptl_absorpt_coefficient_mu    10.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 5 4 0.0913
2 3 -10 0.0796
1 1 10 0.0530
-11 1 3 0.1222
10 -1 -6 0.1085
-2 -1 -9 0.0955
8 1 5 0.0892
0 5 5 0.0705
-4 -6 -1 0.0569
-7 -5 4 0.0598
6 5 -3 0.1025
2 6 -1 0.0753
-3 6 5 0.0688
-5 -5 6 0.0428
-1 -6 0 0.0522
7 -5 1 0.0362
-1 -2 10 0.0477

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.127
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
-6.9059 4.8547 3.9471 0.1645 0.6836 0.7111
1.7228 2.7162 -9.8469 0.1741 0.7261 -0.6652
1.2742 1.4789 9.8201 0.4820 -0.4569 0.7476
-11.0802 0.8691 3.4611 -0.5594 0.5314 0.6362
10.2956 -1.2866 -6.3163 0.3931 -0.3737 -0.8402
-2.4293 -1.3734 -9.3630 -0.5364 0.5086 -0.6736
7.8294 0.5906 5.3516 0.7140 -0.6775 0.1768
-0.3377 5.4828 5.4499 0.7061 0.2930 0.6446
-3.7608 -5.9344 -0.5301 -0.9098 -0.3770 -0.1734
-6.8003 -4.8146 4.4479 -0.8704 -0.3602 0.3356
5.8756 5.3868 -2.7219 0.9127 0.3779 -0.1553
1.5959 6.2821 -1.4592 0.7559 0.6456 0.1086
-2.9447 5.5209 5.2652 0.5324 0.4555 0.7135
-4.5880 -4.9963 6.1590 -0.7019 -0.5989 0.3855
-0.5645 -6.3673 -0.1071 -0.7342 -0.6273 -0.2598
7.0857 -4.6880 0.6450 -0.0240 -0.9284 -0.3708
-1.3019 -1.6736 10.4304 -0.0184 -0.6732 0.7393

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9008
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.283
_diffrn_reflns_theta_min         5.233
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.5(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 115.20   0.40    1.10    --   47.45  57.00   0.00   68
  2  ω    114.00 152.00   0.40    1.10    --  105.24 102.00 -85.00   95
  3  ω    138.00 173.20   0.40    1.10    --  105.24  30.00  90.00   88
  4  ω     99.00 131.40   0.40    1.10    --  105.24  30.00  90.00   81
  5  ω    -52.00 -26.00   0.40    1.10    --  -86.25  61.00 120.00   65
  6  ω    -49.00 -23.00   0.40    1.10    --  -86.25   0.00 120.00   65
  7  ω    -44.00 -18.00   0.40    1.10    --  -86.25   0.00  90.00   65
  8  ω      2.00  27.20   0.40    1.10    --  -47.45  19.00   0.00   63
  9  ω      1.00  27.00   0.40    1.10    --  -47.45  19.00 -30.00   65
 10  ω      1.00  25.80   0.40    1.10    --  -47.45  19.00  60.00   62
 11  ω     15.00  53.00   0.40    1.10    --   47.45-102.00 171.00   95
 12  ω     62.00 100.00   0.40    1.10    --  105.24-102.00 171.00   95
 13  ω      1.00  27.00   0.40    1.10    --  -47.45  19.00-120.00   65
 14  ω    -78.00 -24.80   0.40    1.10    --  -47.45 102.00 -85.00  133
 15  ω    -66.00 -18.00   0.40    1.10    --  -86.25 102.00 -85.00  120
 16  ω    -17.00  11.00   0.40    1.10    --  -47.45 102.00 -85.00   70
 17  ω     40.00  68.00   0.40    1.10    --  105.24 -45.00 -30.00   70
 18  ω     62.00  87.20   0.40    1.10    --  105.24 -61.00-150.00   63
 19  ω     36.00  87.20   0.40    1.10    --  105.24 -61.00-180.00  128
 20  ω     36.00  66.00   0.40    1.10    --  105.24 -45.00-180.00   75
 21  ω     34.00  62.00   0.40    1.10    --  105.24 -45.00-150.00   70
 22  ω     33.00  60.20   0.40    1.10    --  105.24 -77.00-180.00   68
 23  ω     83.00 126.20   0.40    1.10    --  105.24 -77.00-180.00  108
 24  ω     34.00  67.20   0.40    1.10    --  105.24 -45.00 -60.00   83
 25  ω     41.00  67.00   0.40    1.10    --  105.24 -45.00   0.00   65
 26  ω     37.00  68.20   0.40    1.10    --  105.24 -45.00  60.00   78
 27  ω     35.00  61.80   0.40    1.10    --  105.24 -45.00 120.00   67
 28  ω   -120.00 -88.00   0.40    1.10    --  -47.45 -57.00-150.00   80
 29  ω   -120.00 -94.00   0.40    1.10    --  -47.45-125.00-120.00   65
 30  ω   -139.00-113.80   0.40    1.10    --  -86.25-102.00 171.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0665415000
_diffrn_orient_matrix_UB_12      0.1090023000
_diffrn_orient_matrix_UB_13      0.0240318000
_diffrn_orient_matrix_UB_21      -0.0569038000
_diffrn_orient_matrix_UB_22      0.1044830000
_diffrn_orient_matrix_UB_23      -0.0548775000
_diffrn_orient_matrix_UB_31      -0.0310486000
_diffrn_orient_matrix_UB_32      0.0423110000
_diffrn_orient_matrix_UB_33      0.0737883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2526
_reflns_number_total             2752
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+2.1227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9)
;
_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 0.5000 0.53876(5) 0.2500 0.03362(16) Uani 1 2 d S T P . .
Cl1 Cl 0.15326(5) 0.52324(8) 0.14888(5) 0.0608(2) Uani 1 1 d . . . . .
S1 S 0.36961(5) 0.55474(9) 0.44649(5) 0.0607(2) Uani 1 1 d . . . . .
S2 S 0.68679(5) 0.83357(8) 0.39090(5) 0.0614(2) Uani 1 1 d . . . . .
S3 S 0.32868(5) 0.21712(9) 0.11487(5) 0.0694(3) Uani 1 1 d . . . . .
O1 O 0.0831(2) 0.4579(3) 0.1593(2) 0.1094(11) Uani 1 1 d . . . . .
O2 O 0.21690(19) 0.4975(4) 0.22155(17) 0.1080(11) Uani 1 1 d . . . . .
O3 O 0.17591(19) 0.4740(3) 0.07889(17) 0.0927(9) Uani 1 1 d . . . . .
O4 O 0.1381(3) 0.6640(3) 0.1397(2) 0.1245(15) Uani 1 1 d . . . . .
N1 N 0.45153(12) 0.5525(2) 0.34302(12) 0.0395(4) Uani 1 1 d . . . . .
N2 N 0.57468(12) 0.6759(2) 0.31567(12) 0.0394(4) Uani 1 1 d . . . . .
N3 N 0.42941(11) 0.3868(2) 0.19779(12) 0.0389(4) Uani 1 1 d . . . . .
C1 C 0.38914(16) 0.4947(3) 0.35931(16) 0.0487(6) Uani 1 1 d . . . . .
H1 H 0.3585 0.4273 0.3263 0.058 Uiso 1 1 calc R U . . .
C2 C 0.45026(19) 0.6618(3) 0.46307(18) 0.0576(7) Uani 1 1 d . . . . .
H2 H 0.4666 0.7213 0.5074 0.069 Uiso 1 1 calc R U . . .
C3 C 0.48714(15) 0.6475(3) 0.40215(14) 0.0422(5) Uani 1 1 d . . . . .
C4 C 0.55805(16) 0.7123(2) 0.38904(15) 0.0425(5) Uani 1 1 d . . . . .
C5 C 0.61336(19) 0.7972(3) 0.43667(18) 0.0577(7) Uani 1 1 d . . . . .
H5 H 0.6113 0.8310 0.4876 0.069 Uiso 1 1 calc R U . . .
C6 C 0.64063(17) 0.7339(3) 0.30878(17) 0.0502(6) Uani 1 1 d . . . . .
H6 H 0.6605 0.7220 0.2633 0.060 Uiso 1 1 calc R U . . .
C7 C 0.46146(15) 0.2587(3) 0.21891(16) 0.0450(6) Uani 1 1 d . . . . .
C8 C 0.4160(2) 0.1552(3) 0.1784(2) 0.0671(8) Uani 1 1 d . . . . .
H8 H 0.4303 0.0638 0.1842 0.081 Uiso 1 1 calc R U . . .
C9 C 0.35826(15) 0.3787(3) 0.14336(16) 0.0473(6) Uani 1 1 d . . . . .
H9 H 0.3271 0.4546 0.1225 0.057 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 N1 1.974(2) . ?
Fe1 N1 1.974(2) 2_655 ?
Fe1 N2 1.979(2) . ?
Fe1 N2 1.979(2) 2_655 ?
Fe1 N3 1.974(2) . ?
Fe1 N3 1.974(2) 2_655 ?
Cl1 O1 1.423(3) . ?
Cl1 O2 1.425(3) . ?
Cl1 O3 1.426(3) . ?
Cl1 O4 1.408(3) . ?
S1 C1 1.701(3) . ?
S1 C2 1.705(3) . ?
S2 C5 1.693(3) . ?
S2 C6 1.704(3) . ?
S3 C8 1.702(4) . ?
S3 C9 1.696(3) . ?
N1 C1 1.311(3) . ?
N1 C3 1.380(3) . ?
N2 C4 1.391(3) . ?
N2 C6 1.306(3) . ?
N3 C7 1.382(3) . ?
N3 C9 1.317(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.356(4) . ?
C3 C4 1.449(4) . ?
C4 C5 1.352(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C7 1.449(5) 2_655 ?
C7 C8 1.349(4) . ?
C8 H8 0.9300 . ?
C9 H9 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
N1 Fe1 N1 172.15(12) 2_655 . ?
N1 Fe1 N2 92.59(8) 2_655 . ?
N1 Fe1 N2 82.05(8) 2_655 2_655 ?
N1 Fe1 N2 92.59(8) . 2_655 ?
N1 Fe1 N2 82.05(8) . . ?
N2 Fe1 N2 94.19(12) 2_655 . ?
N3 Fe1 N1 93.55(8) . . ?
N3 Fe1 N1 92.39(8) . 2_655 ?
N3 Fe1 N1 93.55(8) 2_655 2_655 ?
N3 Fe1 N1 92.39(8) 2_655 . ?
N3 Fe1 N2 172.38(8) 2_655 2_655 ?
N3 Fe1 N2 92.21(8) . 2_655 ?
N3 Fe1 N2 172.38(8) . . ?
N3 Fe1 N2 92.21(8) 2_655 . ?
N3 Fe1 N3 81.73(12) 2_655 . ?
O1 Cl1 O2 107.1(2) . . ?
O1 Cl1 O3 112.6(2) . . ?
O2 Cl1 O3 109.26(19) . . ?
O4 Cl1 O1 108.5(2) . . ?
O4 Cl1 O2 110.2(3) . . ?
O4 Cl1 O3 109.09(18) . . ?
C1 S1 C2 90.51(14) . . ?
C5 S2 C6 90.47(14) . . ?
C9 S3 C8 90.62(14) . . ?
C1 N1 Fe1 133.48(19) . . ?
C1 N1 C3 111.7(2) . . ?
C3 N1 Fe1 114.73(17) . . ?
C4 N2 Fe1 114.27(16) . . ?
C6 N2 Fe1 134.15(18) . . ?
C6 N2 C4 111.4(2) . . ?
C7 N3 Fe1 114.85(15) . . ?
C9 N3 Fe1 134.32(19) . . ?
C9 N3 C7 110.8(2) . . ?
S1 C1 H1 123.2 . . ?
N1 C1 S1 113.6(2) . . ?
N1 C1 H1 123.2 . . ?
S1 C2 H2 124.9 . . ?
C3 C2 S1 110.1(2) . . ?
C3 C2 H2 124.9 . . ?
N1 C3 C4 114.4(2) . . ?
C2 C3 N1 114.1(2) . . ?
C2 C3 C4 131.4(2) . . ?
N2 C4 C3 114.3(2) . . ?
C5 C4 N2 113.7(2) . . ?
C5 C4 C3 131.9(2) . . ?
S2 C5 H5 124.6 . . ?
C4 C5 S2 110.7(2) . . ?
C4 C5 H5 124.6 . . ?
S2 C6 H6 123.1 . . ?
N2 C6 S2 113.7(2) . . ?
N2 C6 H6 123.1 . . ?
N3 C7 C7 114.13(13) . 2_655 ?
C8 C7 N3 114.8(2) . . ?
C8 C7 C7 131.02(19) . 2_655 ?
S3 C8 H8 125.1 . . ?
C7 C8 S3 109.9(2) . . ?
C7 C8 H8 125.1 . . ?
S3 C9 H9 123.1 . . ?
N3 C9 S3 113.8(2) . . ?
N3 C9 H9 123.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 S1 -175.09(13) . . . . ?
Fe1 N1 C3 C2 176.21(19) . . . . ?
Fe1 N1 C3 C4 -4.9(3) . . . . ?
Fe1 N2 C4 C3 -2.5(3) . . . . ?
Fe1 N2 C4 C5 174.70(19) . . . . ?
Fe1 N2 C6 S2 -173.28(14) . . . . ?
Fe1 N3 C7 C7 4.9(4) . . . 2_655 ?
Fe1 N3 C7 C8 -175.0(2) . . . . ?
Fe1 N3 C9 S3 175.62(13) . . . . ?
S1 C2 C3 N1 0.0(3) . . . . ?
S1 C2 C3 C4 -178.6(2) . . . . ?
N1 C3 C4 N2 4.8(3) . . . . ?
N1 C3 C4 C5 -171.7(3) . . . . ?
N2 C4 C5 S2 0.2(3) . . . . ?
N3 C7 C8 S3 -2.5(4) . . . . ?
C1 S1 C2 C3 0.4(2) . . . . ?
C1 N1 C3 C2 -0.6(3) . . . . ?
C1 N1 C3 C4 178.2(2) . . . . ?
C2 S1 C1 N1 -0.8(2) . . . . ?
C2 C3 C4 N2 -176.6(3) . . . . ?
C2 C3 C4 C5 6.9(5) . . . . ?
C3 N1 C1 S1 0.9(3) . . . . ?
C3 C4 C5 S2 176.7(2) . . . . ?
C4 N2 C6 S2 0.9(3) . . . . ?
C5 S2 C6 N2 -0.6(2) . . . . ?
C6 S2 C5 C4 0.2(2) . . . . ?
C6 N2 C4 C3 -177.9(2) . . . . ?
C6 N2 C4 C5 -0.7(3) . . . . ?
C7 N3 C9 S3 -1.0(3) . . . . ?
C7 C7 C8 S3 177.6(3) 2_655 . . . ?
C8 S3 C9 N3 -0.3(2) . . . . ?
C9 S3 C8 C7 1.6(3) . . . . ?
C9 N3 C7 C7 -177.8(3) . . . 2_655 ?
C9 N3 C7 C8 2.3(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_str3-230K
_database_code_depnum_ccdc_archive 'CCDC 2325290'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Fe N9 S3, 2(C6 H5 N3 S), 2(Cl1 O4)'
_chemical_formula_sum            'C30 H25 Cl2 Fe N15 O8 S5'
_chemical_formula_weight         1010.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe S15 H16 Cl2 O8 C30 H30'
_chemical_oxdiff_usercomment     230K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.9806(6)
_cell_length_b                   15.5610(6)
_cell_length_c                   17.7708(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4142.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10257
_cell_measurement_temperature    230.00(10)
_cell_measurement_theta_max      33.3070
_cell_measurement_theta_min      3.4890
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 -11 11 0.0828
-21 0 0 0.0823
-1 -18 13 0.0753
-15 -15 -7 0.0572
-12 7 -19 0.1027
0 18 -14 0.1075
-2 3 25 0.1251
4 -12 -20 0.0818
4 -21 4 0.0570
-4 21 -1 0.0912
-12 17 -6 0.0848
12 -17 7 0.0512
18 -8 -9 0.1140
15 0 18 0.0896
12 18 1 0.0759
15 5 -17 0.1141
20 8 2 0.0785
-2 -1 -25 0.0950
1 9 23 0.1245

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.139
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
-15.4786 -11.2006 11.2609 0.1890 0.7856 0.5891
-21.1071 0.4893 0.4246 0.2316 0.9648 -0.1244
-0.5404 -18.4737 13.4708 -0.0880 0.1633 0.9826
-14.8148 -14.5439 -6.6768 -0.4610 0.8493 0.2572
-11.8797 6.5738 -19.2923 -0.2973 0.5465 -0.7829
-0.0370 18.2023 -13.9568 0.0712 -0.1324 -0.9886
-1.9825 2.9591 24.7130 0.8606 -0.0222 0.5089
3.6161 -12.4212 -20.2171 -0.9981 0.0261 -0.0555
4.0295 -21.2740 3.7796 -0.5074 0.0139 0.8616
-4.2069 21.4659 -1.3092 0.5903 -0.0160 -0.8070
-12.1576 17.0338 -6.3439 0.3910 0.4111 -0.8235
11.5136 -17.2479 7.2194 -0.3637 -0.3823 0.8495
18.0039 -8.4588 -8.7993 -0.6779 -0.7142 0.1744
14.9322 0.2345 17.7260 0.4065 -0.7496 0.5224
12.2009 17.9134 0.9913 0.4041 -0.7434 -0.5331
15.2331 4.5849 -16.5249 -0.5302 -0.6905 -0.4920
19.7209 7.7124 1.8733 0.0779 -0.9906 -0.1121
-1.9825 -0.9294 -24.9208 -0.7727 0.1851 -0.6072
1.2859 8.6777 22.9775 0.9325 -0.2237 0.2834

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  69.00   0.50   21.68    --   16.36-154.00-121.00   62
  2  ω     -6.00  51.00   0.50   21.68    --  -16.68  53.00  52.00  114
  3  ω      0.00  25.00   0.50   21.68    --   16.36  77.00 150.00   50
  4  ω     -3.00  22.00   0.50   21.68    --   16.36  57.00 -60.00   50
  5  ω     46.00  93.00   0.50   21.68    --   16.36-178.00  90.00   94
  6  ω    -10.00  19.00   0.50   21.68    --   16.36  77.00  90.00   58
  7  ω    -32.00   2.00   0.50   21.68    --  -16.68 -57.00-180.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0097161000
_diffrn_orient_matrix_UB_12      0.0274731000
_diffrn_orient_matrix_UB_13      0.0307528000
_diffrn_orient_matrix_UB_21      -0.0460108000
_diffrn_orient_matrix_UB_22      -0.0099711000
_diffrn_orient_matrix_UB_23      -0.0033952000
_diffrn_orient_matrix_UB_31      0.0055895000
_diffrn_orient_matrix_UB_32      -0.0349601000
_diffrn_orient_matrix_UB_33      0.0252260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3891
_reflns_number_total             5129
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.079
_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)+(0.0381P)²+3.2577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{C17A, N5}
{Cl1A, Cl1B}
{C15, N9B}
{C11, N7B}
3. Restrained distances
 C12B-C14
 1.37 with sigma of 0.01
 C16-C12A
 1.38 with sigma of 0.01
 C12B-C13
 1.37 with sigma of 0.01
 C9-C8
 1.37 with sigma of 0.01
 C12A-C10
 1.38 with sigma of 0.01
 C8-C7
 1.37 with sigma of 0.01
 O1A-O2A \\sim O3A-O4A
 with sigma of 0.02
 O1B-O2B \\sim O3B-O4B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(N9B)
Uanis(C12B) = Uanis(C12A)
Uanis(C17A) = Uanis(N5)
Uanis(Cl1A) = Uanis(Cl1B)
Uiso(C11) = Uiso(N7B)
5. Others
 Sof(S3A)=1-FVAR(1)
 Sof(S3B)=FVAR(1)
 Sof(Cl1B)=Sof(O4B)=Sof(O2B)=Sof(O1B)=Sof(O3B)=1-FVAR(2)
 Sof(Cl1A)=Sof(O3A)=Sof(O1A)=Sof(O2A)=Sof(O4A)=FVAR(2)
 Fixed Sof: S2(0.5) N7B(0.5) H7B(0.5) N9B(0.5) H9B(0.5) N5(0.5) H5(0.5)
 C12B(0.5) H12B(0.5) C15(0.5) H15(0.5) C11(0.5) H11(0.5) C12A(0.5) H12A(0.5)
 C17A(0.5) H17A(0.5) C8(0.5) H8(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N7B(H7B), N9B(H9B), N5(H5), C2(H2), C5(H5A), C6(H6), C3(H3A),
 C12B(H12B), C15(H15), C11(H11), C12A(H12A), C17A(H17A), C8(H8)
;
_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 0.5000 0.52483(3) 0.7500 0.04734(15) Uani 1 2 d S T P . .
S1 S 0.62764(5) 0.46376(5) 0.52382(4) 0.0632(2) Uani 1 1 d . . . . .
S3A S 0.3718(3) 0.1980(3) 0.7978(2) 0.0848(11) Uani 0.410(3) 1 d . . P A 1
S3B S 0.18071(13) 0.30812(11) 0.93600(10) 0.0622(5) Uani 0.590(3) 1 d . . P A 2
S2 S 0.5680(3) 0.7964(2) 0.8248(3) 0.0764(7) Uani 0.5 1 d . . P B 5
N4 N 0.57124(15) 0.63584(14) 0.79670(12) 0.0549(5) Uani 1 1 d . . . . .
N6 N 0.34497(19) 0.20105(18) 0.93859(16) 0.0746(7) Uani 1 1 d . . . . .
N2 N 0.43983(13) 0.42565(12) 0.67889(12) 0.0468(5) Uani 1 1 d . . . . .
N8 N 0.25138(16) 0.35306(15) 0.80688(14) 0.0594(6) Uani 1 1 d . . . . .
N1 N 0.58765(14) 0.51911(13) 0.65378(13) 0.0506(5) Uani 1 1 d . . . . .
N3 N 0.37613(14) 0.36500(14) 0.68238(13) 0.0538(5) Uani 1 1 d . . . . .
H3 H 0.3357 0.3620 0.7174 0.065 Uiso 1 1 calc R U . . .
N7B N 0.4078(2) 0.1394(2) 0.92432(19) 0.0764(8) Uiso 0.5 1 d . . P A 1
H7B H 0.4325 0.1086 0.9595 0.092 Uiso 0.5 1 calc R U P A 1
N9B N 0.1805(2) 0.40796(19) 0.81712(19) 0.0744(8) Uani 0.5 1 d . . P A 2
H9B H 0.1657 0.4473 0.7846 0.089 Uiso 0.5 1 calc R U P A 2
N5 N 0.63268(18) 0.6498(2) 0.85150(16) 0.0676(7) Uani 0.5 1 d . . P B 6
H5 H 0.6653 0.6095 0.8713 0.081 Uiso 0.5 1 calc R U P B 6
C14 C 0.1363(2) 0.3953(2) 0.8817(2) 0.0714(9) Uani 1 1 d D . . . .
C7 C 0.53471(19) 0.70999(16) 0.77865(16) 0.0561(6) Uani 1 1 d D . . . .
C1 C 0.56431(16) 0.46201(15) 0.60328(14) 0.0454(5) Uani 1 1 d . . . . .
C2 C 0.6887(2) 0.5464(2) 0.56014(19) 0.0674(8) Uani 1 1 d . . . . .
H2 H 0.7365 0.5735 0.5354 0.081 Uiso 1 1 calc R U . . .
C5 C 0.45434(19) 0.33398(18) 0.58181(17) 0.0595(7) Uani 1 1 d . . . . .
H5A H 0.4757 0.3075 0.5378 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3831(2) 0.30983(18) 0.62504(18) 0.0653(8) Uani 1 1 d . . . . .
H6 H 0.3455 0.2626 0.6160 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4274(2) 0.1309(2) 0.8528(3) 0.0853(11) Uani 1 1 d D . . . .
C3 C 0.6590(2) 0.56707(19) 0.62895(18) 0.0636(7) Uani 1 1 d . . . . .
H3A H 0.6849 0.6110 0.6580 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2560(2) 0.30085(19) 0.86465(16) 0.0598(7) Uani 1 1 d D . . . .
C9 C 0.6375(2) 0.7329(3) 0.8718(2) 0.0811(10) Uani 1 1 d D . . . .
C4 C 0.48810(16) 0.40650(14) 0.61760(14) 0.0448(5) Uani 1 1 d . . . . .
C10 C 0.3239(2) 0.2339(2) 0.87201(18) 0.0632(7) Uani 1 1 d D . . . .
C12B C 0.1836(6) 0.3295(6) 0.9105(5) 0.087(3) Uani 0.5 1 d D . P A 1
H12B H 0.1700 0.3044 0.9572 0.105 Uiso 0.5 1 calc R U P A 1
C15 C 0.1805(2) 0.40796(19) 0.81712(19) 0.0744(8) Uani 0.5 1 d . . P A 1
H15 H 0.1645 0.4505 0.7820 0.089 Uiso 0.5 1 calc R U P A 1
C11 C 0.4078(2) 0.1394(2) 0.92432(19) 0.0764(8) Uiso 0.5 1 d . . P A 2
H11 H 0.4345 0.1061 0.9623 0.092 Uiso 0.5 1 calc R U P A 2
C12A C 0.3735(9) 0.1904(8) 0.8186(6) 0.087(3) Uani 0.5 1 d D . P A 2
H12A H 0.3707 0.2003 0.7664 0.105 Uiso 0.5 1 calc R U P A 2
C17A C 0.63268(18) 0.6498(2) 0.85150(16) 0.0676(7) Uani 0.5 1 d . . P B 5
H17A H 0.6679 0.6062 0.8729 0.081 Uiso 0.5 1 calc R U P B 5
C8 C 0.5765(11) 0.7706(6) 0.8238(9) 0.089(5) Uani 0.5 1 d D . P B 6
H8 H 0.5648 0.8299 0.8220 0.107 Uiso 0.5 1 calc R U P B 6
H14 H 0.092(3) 0.430(2) 0.893(2) 0.093(12) Uiso 1 1 d . . . . .
H16 H 0.472(3) 0.092(2) 0.835(2) 0.102(12) Uiso 1 1 d . . . . .
H9 H 0.678(3) 0.756(3) 0.909(2) 0.108(13) Uiso 1 1 d . . . . .
Cl1A Cl 0.14479(5) 0.51680(4) 0.61034(4) 0.05696(18) Uani 0.43(2) 1 d . . P C 7
Cl1B Cl 0.14479(5) 0.51680(4) 0.61034(4) 0.05696(18) Uani 0.57(2) 1 d . . P C 8
O3A O 0.1504(13) 0.6009(6) 0.5962(11) 0.146(7) Uani 0.43(2) 1 d D . P C 7
O1A O 0.1170(17) 0.5284(16) 0.6869(8) 0.114(6) Uani 0.43(2) 1 d D . P C 7
O2A O 0.0735(7) 0.5016(10) 0.5529(7) 0.094(4) Uani 0.43(2) 1 d D . P C 7
O4A O 0.1987(10) 0.4425(8) 0.6034(6) 0.093(4) Uani 0.43(2) 1 d D . P C 7
O4B O 0.2314(8) 0.4811(12) 0.6132(9) 0.152(5) Uani 0.57(2) 1 d D . P C 8
O2B O 0.0914(12) 0.4798(13) 0.5623(8) 0.168(6) Uani 0.57(2) 1 d D . P C 8
O1B O 0.0971(9) 0.5045(9) 0.6772(6) 0.077(3) Uani 0.57(2) 1 d D . P C 8
O3B O 0.1810(12) 0.5969(7) 0.5903(8) 0.159(6) Uani 0.57(2) 1 d D . P C 8


_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 N4 2.194(2) 3_656 ?
Fe1 N4 2.194(2) . ?
Fe1 N2 2.189(2) 3_656 ?
Fe1 N2 2.189(2) . ?
Fe1 N1 2.158(2) . ?
Fe1 N1 2.158(2) 3_656 ?
S1 C1 1.701(3) . ?
S1 C2 1.705(3) . ?
S3A C16 1.655(5) . ?
S3A C10 1.602(5) . ?
S3B C14 1.793(4) . ?
S3B C13 1.701(3) . ?
S2 C7 1.652(4) . ?
S2 C9 1.661(6) . ?
N4 N5 1.358(3) . ?
N4 C7 1.317(3) . ?
N4 C17A 1.358(3) . ?
N6 N7B 1.369(4) . ?
N6 C10 1.327(4) . ?
N6 C11 1.369(4) . ?
N2 N3 1.344(3) . ?
N2 C4 1.341(3) . ?
N8 N9B 1.375(4) . ?
N8 C13 1.311(4) . ?
N8 C15 1.375(4) . ?
N1 C1 1.310(3) . ?
N1 C3 1.376(3) . ?
N3 H3 0.8700 . ?
N3 C6 1.336(4) . ?
N7B H7B 0.8700 . ?
N7B C16 1.312(5) . ?
N9B H9B 0.8700 . ?
N9B C14 1.339(5) . ?
N5 H5 0.8700 . ?
N5 C9 1.344(5) . ?
C14 C12B 1.346(8) . ?
C14 C15 1.339(5) . ?
C14 H14 0.88(4) . ?
C7 C7 1.455(6) 3_656 ?
C7 C8 1.388(8) . ?
C1 C4 1.454(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.341(4) . ?
C5 H5A 0.9400 . ?
C5 C6 1.368(4) . ?
C5 C4 1.391(3) . ?
C6 H6 0.9400 . ?
C16 C11 1.312(5) . ?
C16 C12A 1.372(9) . ?
C16 H16 0.96(4) . ?
C3 H3A 0.9400 . ?
C13 C10 1.461(4) . ?
C13 C12B 1.429(7) . ?
C9 C17A 1.344(5) . ?
C9 C8 1.381(9) . ?
C9 H9 0.97(4) . ?
C10 C12A 1.383(8) . ?
C12B H12B 0.9400 . ?
C15 H15 0.9400 . ?
C11 H11 0.9400 . ?
C12A H12A 0.9400 . ?
C17A H17A 0.9400 . ?
C8 H8 0.9400 . ?
Cl1A O3A 1.335(10) . ?
Cl1A O1A 1.434(16) . ?
Cl1A O2A 1.495(11) . ?
Cl1A O4A 1.416(10) . ?
Cl1B O4B 1.412(9) . ?
Cl1B O2B 1.304(11) . ?
Cl1B O1B 1.399(10) . ?
Cl1B O3B 1.405(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N4 76.09(12) . 3_656 ?
N2 Fe1 N4 97.84(8) . 3_656 ?
N2 Fe1 N4 166.91(8) 3_656 3_656 ?
N2 Fe1 N4 97.84(8) 3_656 . ?
N2 Fe1 N4 166.91(8) . . ?
N2 Fe1 N2 90.33(11) 3_656 . ?
N1 Fe1 N4 91.64(8) 3_656 . ?
N1 Fe1 N4 92.07(8) 3_656 3_656 ?
N1 Fe1 N4 91.65(8) . 3_656 ?
N1 Fe1 N4 92.07(8) . . ?
N1 Fe1 N2 76.35(8) 3_656 3_656 ?
N1 Fe1 N2 100.24(8) 3_656 . ?
N1 Fe1 N2 76.35(8) . . ?
N1 Fe1 N2 100.24(8) . 3_656 ?
N1 Fe1 N1 175.28(11) 3_656 . ?
C1 S1 C2 89.84(14) . . ?
C10 S3A C16 87.7(3) . . ?
C13 S3B C14 83.98(17) . . ?
C7 S2 C9 87.4(2) . . ?
N5 N4 Fe1 136.68(19) . . ?
C7 N4 Fe1 113.31(18) . . ?
C7 N4 N5 108.4(2) . . ?
C7 N4 C17A 108.4(2) . . ?
C17A N4 Fe1 136.68(19) . . ?
C10 N6 N7B 105.6(3) . . ?
C10 N6 C11 105.6(3) . . ?
N3 N2 Fe1 139.57(17) . . ?
C4 N2 Fe1 113.80(15) . . ?
C4 N2 N3 105.3(2) . . ?
C13 N8 N9B 108.8(3) . . ?
C13 N8 C15 108.8(3) . . ?
C1 N1 Fe1 114.10(17) . . ?
C1 N1 C3 110.8(2) . . ?
C3 N1 Fe1 134.78(19) . . ?
N2 N3 H3 124.4 . . ?
C6 N3 N2 111.2(2) . . ?
C6 N3 H3 124.4 . . ?
N6 N7B H7B 123.1 . . ?
C16 N7B N6 113.8(3) . . ?
C16 N7B H7B 123.1 . . ?
N8 N9B H9B 123.1 . . ?
C14 N9B N8 113.8(3) . . ?
C14 N9B H9B 123.1 . . ?
N4 N5 H5 123.7 . . ?
C9 N5 N4 112.5(3) . . ?
C9 N5 H5 123.7 . . ?
S3B C14 H14 128(2) . . ?
N9B C14 S3B 112.9(3) . . ?
N9B C14 H14 119(2) . . ?
C12B C14 H14 140(3) . . ?
C15 C14 C12B 100.3(4) . . ?
C15 C14 H14 119(2) . . ?
N4 C7 S2 117.8(3) . . ?
N4 C7 C7 117.87(16) . 3_656 ?
N4 C7 C8 105.5(5) . . ?
C7 C7 S2 124.25(17) 3_656 . ?
C8 C7 C7 136.6(4) . 3_656 ?
N1 C1 S1 114.13(19) . . ?
N1 C1 C4 119.5(2) . . ?
C4 C1 S1 126.34(19) . . ?
S1 C2 H2 124.8 . . ?
C3 C2 S1 110.4(2) . . ?
C3 C2 H2 124.8 . . ?
C6 C5 H5A 127.8 . . ?
C6 C5 C4 104.5(2) . . ?
C4 C5 H5A 127.8 . . ?
N3 C6 C5 108.2(2) . . ?
N3 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
S3A C16 H16 124(2) . . ?
N7B C16 S3A 113.3(3) . . ?
N7B C16 H16 123(2) . . ?
C11 C16 C12A 103.3(5) . . ?
C11 C16 H16 123(2) . . ?
C12A C16 H16 134(2) . . ?
N1 C3 H3A 122.6 . . ?
C2 C3 N1 114.9(3) . . ?
C2 C3 H3A 122.6 . . ?
N8 C13 S3B 120.5(3) . . ?
N8 C13 C10 123.3(3) . . ?
N8 C13 C12B 102.3(4) . . ?
C10 C13 S3B 116.2(2) . . ?
C12B C13 C10 134.4(4) . . ?
S2 C9 H9 121(2) . . ?
N5 C9 C8 102.0(5) . . ?
N5 C9 H9 125(2) . . ?
C17A C9 S2 113.8(3) . . ?
C17A C9 H9 125(2) . . ?
C8 C9 H9 133(2) . . ?
N2 C4 C1 115.7(2) . . ?
N2 C4 C5 110.8(2) . . ?
C5 C4 C1 133.4(2) . . ?
N6 C10 S3A 119.5(3) . . ?
N6 C10 C13 121.3(3) . . ?
N6 C10 C12A 107.2(5) . . ?
C13 C10 S3A 119.1(3) . . ?
C12A C10 C13 131.4(5) . . ?
C14 C12B C13 114.8(6) . . ?
C14 C12B H12B 122.6 . . ?
C13 C12B H12B 122.6 . . ?
N8 C15 H15 123.1 . . ?
C14 C15 N8 113.8(3) . . ?
C14 C15 H15 123.1 . . ?
N6 C11 H11 123.1 . . ?
C16 C11 N6 113.8(3) . . ?
C16 C11 H11 123.1 . . ?
C16 C12A C10 110.1(7) . . ?
C16 C12A H12A 125.0 . . ?
C10 C12A H12A 125.0 . . ?
N4 C17A H17A 123.7 . . ?
C9 C17A N4 112.5(3) . . ?
C9 C17A H17A 123.7 . . ?
C7 C8 H8 124.3 . . ?
C9 C8 C7 111.5(7) . . ?
C9 C8 H8 124.3 . . ?
O3A Cl1A O1A 94.2(13) . . ?
O3A Cl1A O2A 94.1(11) . . ?
O3A Cl1A O4A 138.5(12) . . ?
O1A Cl1A O2A 117.3(11) . . ?
O4A Cl1A O1A 110.6(10) . . ?
O4A Cl1A O2A 102.6(8) . . ?
O2B Cl1B O4B 114.5(8) . . ?
O2B Cl1B O1B 100.5(8) . . ?
O2B Cl1B O3B 117.5(10) . . ?
O1B Cl1B O4B 112.6(8) . . ?
O1B Cl1B O3B 122.2(10) . . ?
O3B Cl1B O4B 90.2(13) . . ?

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 N4 N5 C9 -163.1(2) . . . . ?
Fe1 N4 C7 S2 166.8(3) . . . . ?
Fe1 N4 C7 C7 -10.9(4) . . . 3_656 ?
Fe1 N4 C7 C8 168.7(9) . . . . ?
Fe1 N4 C17A C9 -163.1(2) . . . . ?
Fe1 N2 N3 C6 -165.8(2) . . . . ?
Fe1 N2 C4 C1 -8.2(3) . . . . ?
Fe1 N2 C4 C5 170.12(17) . . . . ?
Fe1 N1 C1 S1 174.65(11) . . . . ?
Fe1 N1 C1 C4 -3.4(3) . . . . ?
Fe1 N1 C3 C2 -172.7(2) . . . . ?
S1 C1 C4 N2 -169.80(17) . . . . ?
S1 C1 C4 C5 12.4(4) . . . . ?
S1 C2 C3 N1 -0.5(4) . . . . ?
S3B C13 C10 N6 -21.8(4) . . . . ?
S3B C13 C10 C12A 154.7(10) . . . . ?
S2 C9 C17A N4 -0.2(4) . . . . ?
N4 N5 C9 C8 -1.9(10) . . . . ?
N4 C7 C8 C9 -1.9(16) . . . . ?
N6 N7B C16 S3A 0.7(5) . . . . ?
N6 C10 C12A C16 -1.2(13) . . . . ?
N2 N3 C6 C5 0.4(3) . . . . ?
N8 N9B C14 S3B -1.4(4) . . . . ?
N8 C13 C10 S3A -23.2(4) . . . . ?
N8 C13 C10 N6 158.5(3) . . . . ?
N8 C13 C10 C12A -25.0(10) . . . . ?
N8 C13 C12B C14 0.8(9) . . . . ?
N1 C1 C4 N2 8.0(3) . . . . ?
N1 C1 C4 C5 -169.8(3) . . . . ?
N3 N2 C4 C1 -177.75(19) . . . . ?
N3 N2 C4 C5 0.5(3) . . . . ?
N7B N6 C10 S3A -0.1(4) . . . . ?
N7B N6 C10 C13 178.2(3) . . . . ?
N9B N8 C13 S3B 0.3(3) . . . . ?
N9B N8 C13 C10 180.0(3) . . . . ?
N5 N4 C7 C7 -179.0(3) . . . 3_656 ?
N5 N4 C7 C8 0.6(10) . . . . ?
N5 C9 C8 C7 2.3(15) . . . . ?
C14 S3B C13 N8 -0.9(3) . . . . ?
C14 S3B C13 C10 179.4(2) . . . . ?
C7 S2 C9 C17A -0.4(4) . . . . ?
C7 N4 N5 C9 0.9(4) . . . . ?
C7 N4 C17A C9 0.9(4) . . . . ?
C7 C7 C8 C9 177.6(6) 3_656 . . . ?
C1 S1 C2 C3 0.5(2) . . . . ?
C1 N1 C3 C2 0.3(4) . . . . ?
C2 S1 C1 N1 -0.3(2) . . . . ?
C2 S1 C1 C4 177.6(2) . . . . ?
C6 C5 C4 N2 -0.3(3) . . . . ?
C6 C5 C4 C1 177.6(3) . . . . ?
C16 S3A C10 N6 0.4(4) . . . . ?
C16 S3A C10 C13 -178.0(3) . . . . ?
C3 N1 C1 S1 0.1(3) . . . . ?
C3 N1 C1 C4 -178.0(2) . . . . ?
C13 S3B C14 N9B 1.2(3) . . . . ?
C13 N8 N9B C14 0.7(4) . . . . ?
C13 N8 C15 C14 0.7(4) . . . . ?
C13 C10 C12A C16 -178.1(5) . . . . ?
C9 S2 C7 N4 1.0(4) . . . . ?
C9 S2 C7 C7 178.6(4) . . . 3_656 ?
C4 N2 N3 C6 -0.6(3) . . . . ?
C4 C5 C6 N3 -0.1(3) . . . . ?
C10 S3A C16 N7B -0.6(4) . . . . ?
C10 N6 N7B C16 -0.4(4) . . . . ?
C10 N6 C11 C16 -0.4(4) . . . . ?
C10 C13 C12B C14 179.8(4) . . . . ?
C12B C14 C15 N8 -0.2(6) . . . . ?
C12B C13 C10 S3A 157.9(8) . . . . ?
C12B C13 C10 N6 -20.4(8) . . . . ?
C15 N8 C13 C10 180.0(3) . . . . ?
C15 N8 C13 C12B -0.8(5) . . . . ?
C15 C14 C12B C13 -0.4(9) . . . . ?
C11 N6 C10 C13 178.2(3) . . . . ?
C11 N6 C10 C12A 0.9(8) . . . . ?
C11 C16 C12A C10 0.9(12) . . . . ?
C12A C16 C11 N6 -0.4(8) . . . . ?
C17A N4 C7 S2 -1.3(4) . . . . ?
C17A N4 C7 C7 -179.0(3) . . . 3_656 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_str2-300K
_database_code_depnum_ccdc_archive 'CCDC 2325294'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, C H4 O, 2(Cl O4)'
_chemical_formula_sum            'C19 H16 Cl2 Fe N6 O9 S6'
_chemical_formula_weight         791.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC19H16S6N6Cl2O8
_chemical_oxdiff_usercomment     300K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7737(2)
_cell_length_b                   22.8666(4)
_cell_length_c                   13.2827(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90
_cell_volume                     2968.44(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29309
_cell_measurement_temperature    300.00(13)
_cell_measurement_theta_max      32.7880
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 1 -9 0.2362
12 -1 9 0.1952
5 -23 -11 0.0860
-5 23 11 0.1158
5 29 -5 0.1115
-6 -26 -7 0.1224
0 9 -18 0.1763
0 -9 18 0.1087
11 -11 -10 0.1119
-11 11 10 0.1239
0 18 16 0.1370
-3 31 -4 0.1245
-3 -26 -11 0.1245
-7 -15 14 0.1084
-8 -24 -6 0.1428
3 -26 10 0.0953
1 -32 2 0.1013

_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.206
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
-12.0313 1.3579 -8.9414 -0.1786 -0.7454 0.6423
11.8749 -0.5473 9.3420 0.1732 0.7231 -0.6686
5.0565 -23.2803 -11.0417 0.1618 0.6720 0.7227
-4.6025 23.2696 11.4056 -0.1552 -0.6445 -0.7487
5.3079 28.5223 -4.9869 0.8705 -0.3085 -0.3835
-5.7625 -26.2329 -7.4743 -0.4464 0.1587 0.8807
0.3759 8.5200 -18.0572 0.7466 -0.2640 0.6107
-0.4426 -8.8358 18.0041 -0.7531 0.2663 -0.6017
10.5151 -11.3379 -10.2899 0.5665 0.7387 0.3651
-10.5521 11.2803 10.2410 -0.5674 -0.7399 -0.3612
-0.0172 17.8484 15.5871 -0.1968 -0.2577 -0.9460
-2.7237 30.9389 -3.7237 0.5434 -0.7903 -0.2833
-2.6791 -25.5853 -10.7515 -0.2033 0.2945 0.9338
-6.5049 -14.6841 14.2192 -0.9791 0.0255 -0.2017
-7.8826 -24.3604 -5.8605 -0.5528 0.0151 0.8331
3.1523 -26.1506 10.0466 -0.6478 0.7585 -0.0709
0.8089 -31.9241 2.3728 -0.5949 0.6960 0.4021

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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    -39.00  38.00   0.50    6.25    --   15.60 -79.00-111.00  154
  2  ω    -41.00   6.00   0.50    6.25    --  -15.91 -79.00-111.00   94
  3  ω    -33.00  20.00   0.50    6.25    --  -15.91  79.00  12.00  106
  4  ω     -2.00  25.00   0.50    6.25    --   15.60  77.00-180.00   54
  5  ω     46.00  91.00   0.50    6.25    --   15.60-178.00-150.00   90
  6  ω    -25.00  38.00   0.50    6.25    --   15.60 -77.00 150.00  126
  7  ω      7.00  59.00   0.50    6.25    --   15.60  57.00  90.00  104
  8  ω     66.00  91.00   0.50    6.25    --   15.60-178.00-120.00   50
  9  ω     56.00  83.00   0.50    6.25    --   15.60 178.00   0.00   54
 10  ω     59.00  86.00   0.50    6.25    --   15.60 178.00  90.00   54
 11  ω     -3.00  59.00   0.50    6.25    --   15.60  57.00   0.00  124
 12  ω     49.00  75.00   0.50    6.25    --   15.60 178.00 -60.00   52
 13  ω     -7.00  19.00   0.50    6.25    --   15.60 -99.00   0.00   52
 14  ω    -18.00   7.00   0.50    6.25    --  -15.91 -77.00 120.00   50
 15  ω    -54.00  -8.00   0.50    6.25    --  -15.91 -57.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408334000
_diffrn_orient_matrix_UB_12      0.0172641000
_diffrn_orient_matrix_UB_13      -0.0323507000
_diffrn_orient_matrix_UB_21      0.0549780000
_diffrn_orient_matrix_UB_22      -0.0199374000
_diffrn_orient_matrix_UB_23      0.0063560000
_diffrn_orient_matrix_UB_31      -0.0239997000
_diffrn_orient_matrix_UB_32      -0.0163260000
_diffrn_orient_matrix_UB_33      -0.0420206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6135
_reflns_number_total             7351
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.068
_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)+(0.0516P)²+1.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1M-O1M
 1.43 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18)
3.b Tetrahedral OH refined with riding coordinates:
 O1M(H1M)
3.c Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC)
;
_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 0.50949(3) 0.38870(2) 0.24116(2) 0.03853(9) Uani 1 1 d . . . . .
S1 S 0.28622(6) 0.40110(3) 0.54082(4) 0.05295(15) Uani 1 1 d . . . . .
S2 S 0.63621(6) 0.43822(3) 0.56272(4) 0.04783(13) Uani 1 1 d . . . . .
S3 S 0.54003(7) 0.19007(3) 0.20005(5) 0.05913(16) Uani 1 1 d . . . . .
S4 S 0.78829(7) 0.26619(3) 0.06846(6) 0.06768(19) Uani 1 1 d . . . . .
S5 S 0.22631(7) 0.46989(3) 0.00358(5) 0.05690(16) Uani 1 1 d . . . . .
S6 S 0.43238(7) 0.57547(2) 0.12489(5) 0.05386(15) Uani 1 1 d . . . . .
N1 N 0.35201(17) 0.39884(7) 0.35569(13) 0.0407(4) Uani 1 1 d . . . . .
N2 N 0.62780(17) 0.40510(7) 0.37902(12) 0.0398(3) Uani 1 1 d . . . . .
N3 N 0.46778(19) 0.29376(8) 0.24511(13) 0.0435(4) Uani 1 1 d . . . . .
N4 N 0.67571(18) 0.35267(8) 0.15604(13) 0.0424(4) Uani 1 1 d . . . . .
N5 N 0.36449(19) 0.40306(8) 0.11849(13) 0.0449(4) Uani 1 1 d . . . . .
N6 N 0.53028(18) 0.48271(7) 0.20520(13) 0.0404(4) Uani 1 1 d . . . . .
C1 C 0.4038(2) 0.40571(8) 0.44687(14) 0.0374(4) Uani 1 1 d . . . . .
C2 C 0.1611(2) 0.38868(11) 0.4530(2) 0.0553(6) Uani 1 1 d . . . . .
H2 H 0.0694 0.3825 0.4676 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2137(2) 0.38911(10) 0.35992(19) 0.0503(5) Uani 1 1 d . . . . .
H3 H 0.1602 0.3832 0.3025 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5497(2) 0.41458(8) 0.45775(14) 0.0373(4) Uani 1 1 d . . . . .
C5 C 0.7860(2) 0.43532(11) 0.49726(18) 0.0516(5) Uani 1 1 d . . . . .
H5 H 0.8715 0.4451 0.5234 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7623(2) 0.41674(10) 0.40206(17) 0.0483(5) Uani 1 1 d . . . . .
H6 H 0.8321 0.4122 0.3556 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5599(2) 0.26402(9) 0.19466(15) 0.0414(4) Uani 1 1 d . . . . .
C8 C 0.3988(3) 0.19936(11) 0.2722(2) 0.0592(6) Uani 1 1 d . . . . .
H8 H 0.3451 0.1691 0.2968 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3756(3) 0.25663(11) 0.28883(19) 0.0550(6) Uani 1 1 d . . . . .
H9 H 0.3027 0.2699 0.3270 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6668(2) 0.29558(9) 0.14393(16) 0.0427(4) Uani 1 1 d . . . . .
C11 C 0.8563(3) 0.33386(13) 0.0522(2) 0.0681(7) Uani 1 1 d . . . . .
H11 H 0.9323 0.3419 0.0131 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7850(2) 0.37434(11) 0.10390(19) 0.0541(5) Uani 1 1 d . . . . .
H12 H 0.8082 0.4138 0.1041 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3461(2) 0.45834(9) 0.09543(15) 0.0410(4) Uani 1 1 d . . . . .
C14 C 0.2833(3) 0.36748(12) 0.06006(19) 0.0587(6) Uani 1 1 d . . . . .
H14 H 0.2839 0.3269 0.0658 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2031(3) 0.39608(13) -0.00608(19) 0.0628(7) Uani 1 1 d . . . . .
H15 H 0.1430 0.3781 -0.0511 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4341(2) 0.50150(9) 0.14331(15) 0.0407(4) Uani 1 1 d . . . . .
C17 C 0.5702(3) 0.58171(10) 0.20386(18) 0.0527(5) Uani 1 1 d . . . . .
H17 H 0.6132 0.6168 0.2203 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6084(2) 0.52882(9) 0.23922(16) 0.0471(5) Uani 1 1 d . . . . .
H18 H 0.6821 0.5239 0.2833 0.056 Uiso 1 1 calc R U . . .
O1M O 1.0851(3) 0.23801(18) -0.0099(2) 0.1330(13) Uani 1 1 d D . . . .
H1M H 1.0041 0.2473 -0.0095 0.199 Uiso 1 1 calc R U . . .
C1M C 1.1254(4) 0.22140(16) 0.0858(3) 0.0946(11) Uani 1 1 d D . . . .
H1MA H 1.2187 0.2082 0.0846 0.142 Uiso 1 1 calc R U . . .
H1MB H 1.0677 0.1903 0.1088 0.142 Uiso 1 1 calc R U . . .
H1MC H 1.1179 0.2542 0.1306 0.142 Uiso 1 1 calc R U . . .
Cl1 Cl 0.97317(5) 0.47347(2) 0.75486(4) 0.04801(13) Uani 1 1 d . . . . .
Cl2 Cl 0.56226(7) 0.75276(3) 0.13179(5) 0.06133(16) Uani 1 1 d . . . . .
O3 O 0.8337(2) 0.47809(13) 0.72896(18) 0.0956(8) Uani 1 1 d . . . . .
O4 O 1.0449(2) 0.45509(15) 0.6680(2) 0.1092(10) Uani 1 1 d . . . . .
O5 O 0.6862(3) 0.72492(12) 0.1597(2) 0.1094(9) Uani 1 1 d . . . . .
O7 O 0.5365(3) 0.80154(11) 0.1952(2) 0.1057(9) Uani 1 1 d . . . . .
O1 O 1.0213(3) 0.52817(11) 0.7891(2) 0.0988(8) Uani 1 1 d . . . . .
O8 O 0.5660(4) 0.77242(15) 0.0308(2) 0.1210(10) Uani 1 1 d . . . . .
O6 O 0.4546(3) 0.71181(13) 0.1419(3) 0.1307(12) Uani 1 1 d . . . . .
O2 O 0.9872(5) 0.43347(13) 0.8334(2) 0.1497(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1863(17) . ?
Fe1 N2 2.1891(17) . ?
Fe1 N3 2.2095(18) . ?
Fe1 N4 2.1516(18) . ?
Fe1 N5 2.1747(18) . ?
Fe1 N6 2.2120(17) . ?
S1 C1 1.707(2) . ?
S1 C2 1.706(3) . ?
S2 C4 1.711(2) . ?
S2 C5 1.711(2) . ?
S3 C7 1.704(2) . ?
S3 C8 1.701(3) . ?
S4 C10 1.699(2) . ?
S4 C11 1.698(3) . ?
S5 C13 1.704(2) . ?
S5 C15 1.708(3) . ?
S6 C16 1.709(2) . ?
S6 C17 1.706(3) . ?
N1 C1 1.318(3) . ?
N1 C3 1.372(3) . ?
N2 C4 1.318(3) . ?
N2 C6 1.374(3) . ?
N3 C7 1.317(3) . ?
N3 C9 1.371(3) . ?
N4 C10 1.318(3) . ?
N4 C12 1.371(3) . ?
N5 C13 1.313(3) . ?
N5 C14 1.372(3) . ?
N6 C16 1.315(3) . ?
N6 C18 1.376(3) . ?
C1 C4 1.447(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(4) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.352(3) . ?
C6 H6 0.9300 . ?
C7 C10 1.442(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(4) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.350(4) . ?
C12 H12 0.9300 . ?
C13 C16 1.452(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.342(4) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.349(3) . ?
C18 H18 0.9300 . ?
O1M H1M 0.8200 . ?
O1M C1M 1.381(4) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
Cl1 O3 1.407(2) . ?
Cl1 O4 1.419(2) . ?
Cl1 O1 1.410(2) . ?
Cl1 O2 1.394(3) . ?
Cl2 O5 1.415(2) . ?
Cl2 O7 1.422(2) . ?
Cl2 O8 1.416(3) . ?
Cl2 O6 1.416(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 76.68(6) . . ?
N1 Fe1 N3 87.50(6) . . ?
N1 Fe1 N6 96.54(6) . . ?
N2 Fe1 N3 104.16(6) . . ?
N2 Fe1 N6 88.01(6) . . ?
N3 Fe1 N6 167.78(6) . . ?
N4 Fe1 N1 161.08(7) . . ?
N4 Fe1 N2 96.29(6) . . ?
N4 Fe1 N3 77.10(7) . . ?
N4 Fe1 N5 98.87(7) . . ?
N4 Fe1 N6 100.80(6) . . ?
N5 Fe1 N1 92.71(7) . . ?
N5 Fe1 N2 159.47(7) . . ?
N5 Fe1 N3 92.70(7) . . ?
N5 Fe1 N6 75.64(6) . . ?
C2 S1 C1 89.64(11) . . ?
C5 S2 C4 89.55(10) . . ?
C8 S3 C7 89.61(11) . . ?
C11 S4 C10 89.47(12) . . ?
C13 S5 C15 89.46(11) . . ?
C17 S6 C16 89.31(11) . . ?
C1 N1 Fe1 112.66(13) . . ?
C1 N1 C3 110.61(18) . . ?
C3 N1 Fe1 135.38(15) . . ?
C4 N2 Fe1 112.75(13) . . ?
C4 N2 C6 110.57(17) . . ?
C6 N2 Fe1 135.80(14) . . ?
C7 N3 Fe1 111.61(13) . . ?
C7 N3 C9 110.53(19) . . ?
C9 N3 Fe1 137.80(16) . . ?
C10 N4 Fe1 113.21(13) . . ?
C10 N4 C12 110.30(19) . . ?
C12 N4 Fe1 136.26(16) . . ?
C13 N5 Fe1 114.02(14) . . ?
C13 N5 C14 111.23(19) . . ?
C14 N5 Fe1 134.73(16) . . ?
C16 N6 Fe1 112.70(13) . . ?
C16 N6 C18 110.27(18) . . ?
C18 N6 Fe1 136.52(15) . . ?
N1 C1 S1 114.14(15) . . ?
N1 C1 C4 118.59(17) . . ?
C4 C1 S1 127.25(15) . . ?
S1 C2 H2 124.7 . . ?
C3 C2 S1 110.51(18) . . ?
C3 C2 H2 124.7 . . ?
N1 C3 H3 122.4 . . ?
C2 C3 N1 115.1(2) . . ?
C2 C3 H3 122.4 . . ?
N2 C4 S2 114.41(15) . . ?
N2 C4 C1 118.36(17) . . ?
C1 C4 S2 127.21(15) . . ?
S2 C5 H5 124.8 . . ?
C6 C5 S2 110.37(17) . . ?
C6 C5 H5 124.8 . . ?
N2 C6 H6 122.4 . . ?
C5 C6 N2 115.1(2) . . ?
C5 C6 H6 122.4 . . ?
N3 C7 S3 114.37(15) . . ?
N3 C7 C10 118.77(18) . . ?
C10 C7 S3 126.85(16) . . ?
S3 C8 H8 124.7 . . ?
C9 C8 S3 110.63(18) . . ?
C9 C8 H8 124.7 . . ?
N3 C9 H9 122.6 . . ?
C8 C9 N3 114.9(2) . . ?
C8 C9 H9 122.6 . . ?
N4 C10 S4 114.72(16) . . ?
N4 C10 C7 119.06(18) . . ?
C7 C10 S4 126.22(16) . . ?
S4 C11 H11 124.6 . . ?
C12 C11 S4 110.87(19) . . ?
C12 C11 H11 124.6 . . ?
N4 C12 H12 122.7 . . ?
C11 C12 N4 114.6(2) . . ?
C11 C12 H12 122.7 . . ?
N5 C13 S5 114.07(16) . . ?
N5 C13 C16 118.25(18) . . ?
C16 C13 S5 127.50(16) . . ?
N5 C14 H14 122.8 . . ?
C15 C14 N5 114.4(2) . . ?
C15 C14 H14 122.8 . . ?
S5 C15 H15 124.6 . . ?
C14 C15 S5 110.86(18) . . ?
C14 C15 H15 124.6 . . ?
N6 C16 S6 114.77(15) . . ?
N6 C16 C13 117.96(18) . . ?
C13 C16 S6 127.22(16) . . ?
S6 C17 H17 124.6 . . ?
C18 C17 S6 110.72(17) . . ?
C18 C17 H17 124.6 . . ?
N6 C18 H18 122.5 . . ?
C17 C18 N6 114.9(2) . . ?
C17 C18 H18 122.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O3 Cl1 O4 107.96(14) . . ?
O3 Cl1 O1 109.39(17) . . ?
O1 Cl1 O4 111.02(17) . . ?
O2 Cl1 O3 108.7(2) . . ?
O2 Cl1 O4 111.6(2) . . ?
O2 Cl1 O1 108.10(19) . . ?
O5 Cl2 O7 110.71(17) . . ?
O5 Cl2 O8 111.2(2) . . ?
O5 Cl2 O6 108.24(19) . . ?
O8 Cl2 O7 108.58(18) . . ?
O8 Cl2 O6 109.0(2) . . ?
O6 Cl2 O7 109.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 S1 -169.23(9) . . . . ?
Fe1 N1 C1 C4 9.2(2) . . . . ?
Fe1 N1 C3 C2 165.32(17) . . . . ?
Fe1 N2 C4 S2 -170.78(9) . . . . ?
Fe1 N2 C4 C1 7.8(2) . . . . ?
Fe1 N2 C6 C5 167.57(17) . . . . ?
Fe1 N3 C7 S3 176.56(10) . . . . ?
Fe1 N3 C7 C10 -1.8(2) . . . . ?
Fe1 N3 C9 C8 -176.13(18) . . . . ?
Fe1 N4 C10 S4 174.85(10) . . . . ?
Fe1 N4 C10 C7 -5.8(2) . . . . ?
Fe1 N4 C12 C11 -173.30(19) . . . . ?
Fe1 N5 C13 S5 -176.92(9) . . . . ?
Fe1 N5 C13 C16 7.6(2) . . . . ?
Fe1 N5 C14 C15 177.27(19) . . . . ?
Fe1 N6 C16 S6 172.37(9) . . . . ?
Fe1 N6 C16 C13 -10.1(2) . . . . ?
Fe1 N6 C18 C17 -170.28(16) . . . . ?
S1 C1 C4 S2 -15.4(3) . . . . ?
S1 C1 C4 N2 166.30(15) . . . . ?
S1 C2 C3 N1 0.3(3) . . . . ?
S2 C5 C6 N2 0.5(3) . . . . ?
S3 C7 C10 S4 6.4(3) . . . . ?
S3 C7 C10 N4 -172.83(16) . . . . ?
S3 C8 C9 N3 0.2(3) . . . . ?
S4 C11 C12 N4 -0.5(3) . . . . ?
S5 C13 C16 S6 4.3(3) . . . . ?
S5 C13 C16 N6 -172.86(15) . . . . ?
S6 C17 C18 N6 -0.1(3) . . . . ?
N1 C1 C4 S2 166.40(15) . . . . ?
N1 C1 C4 N2 -11.9(3) . . . . ?
N3 C7 C10 S4 -175.40(17) . . . . ?
N3 C7 C10 N4 5.3(3) . . . . ?
N5 C13 C16 S6 179.05(16) . . . . ?
N5 C13 C16 N6 1.9(3) . . . . ?
N5 C14 C15 S5 -0.4(3) . . . . ?
C1 S1 C2 C3 -0.4(2) . . . . ?
C1 N1 C3 C2 0.1(3) . . . . ?
C2 S1 C1 N1 0.49(17) . . . . ?
C2 S1 C1 C4 -177.81(19) . . . . ?
C3 N1 C1 S1 -0.4(2) . . . . ?
C3 N1 C1 C4 178.04(18) . . . . ?
C4 S2 C5 C6 -0.32(19) . . . . ?
C4 N2 C6 C5 -0.5(3) . . . . ?
C5 S2 C4 N2 0.06(17) . . . . ?
C5 S2 C4 C1 -178.33(19) . . . . ?
C6 N2 C4 S2 0.2(2) . . . . ?
C6 N2 C4 C1 178.76(18) . . . . ?
C7 S3 C8 C9 -0.6(2) . . . . ?
C7 N3 C9 C8 0.6(3) . . . . ?
C8 S3 C7 N3 0.98(18) . . . . ?
C8 S3 C7 C10 179.2(2) . . . . ?
C9 N3 C7 S3 -1.0(2) . . . . ?
C9 N3 C7 C10 -179.44(19) . . . . ?
C10 S4 C11 C12 0.1(2) . . . . ?
C10 N4 C12 C11 0.7(3) . . . . ?
C11 S4 C10 N4 0.35(19) . . . . ?
C11 S4 C10 C7 -178.9(2) . . . . ?
C12 N4 C10 S4 -0.7(2) . . . . ?
C12 N4 C10 C7 178.7(2) . . . . ?
C13 S5 C15 C14 1.0(2) . . . . ?
C13 N5 C14 C15 -0.6(3) . . . . ?
C14 N5 C13 S5 1.5(2) . . . . ?
C14 N5 C13 C16 -174.0(2) . . . . ?
C15 S5 C13 N5 -1.45(18) . . . . ?
C15 S5 C13 C16 173.5(2) . . . . ?
C16 S6 C17 C18 -0.29(18) . . . . ?
C16 N6 C18 C17 0.6(3) . . . . ?
C17 S6 C16 N6 0.68(17) . . . . ?
C17 S6 C16 C13 -176.55(19) . . . . ?
C18 N6 C16 S6 -0.9(2) . . . . ?
C18 N6 C16 C13 176.65(17) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.634
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_str3-300K
_database_code_depnum_ccdc_archive 'CCDC 2325291'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Fe N9 S3, 2(C6 H5 N3 S), 2(Cl O4)'
_chemical_formula_sum            'C30 H25 Cl2 Fe N15 O8 S5'
_chemical_formula_weight         1010.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe N12 S4 C20 H20 Cl2 O8'
_chemical_oxdiff_usercomment     
'rt, xtal from vial, that used for LIESST in UF'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.0200(9)
_cell_length_b                   15.6270(11)
_cell_length_c                   17.7918(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4176.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      30.4890
_cell_measurement_theta_min      3.5410
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.2135
5 -12 20 0.1217
5 12 -20 0.1207
-3 -1 -25 0.0210
-3 0 25 0.1288
20 3 8 0.1551
-21 -3 4 0.2018
-5 21 6 0.2399
16 -12 -7 0.0309
0 -4 25 0.1166
-15 -15 7 0.1902
18 -8 10 0.0780

_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.179
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
-0.9994 0.0002 -0.0001 -0.0028 -0.0120 0.0456
4.7337 -12.1560 20.1733 0.2333 0.9717 0.0379
4.6113 12.1664 -20.2025 -0.2070 -0.8611 -0.4643
-2.7956 -0.6456 -24.8900 0.3813 -0.9208 -0.0816
-3.1923 -0.3150 24.8290 -0.3567 0.8619 0.3605
19.8936 3.2514 7.7749 -0.1944 0.4680 -0.8621
-20.6655 -3.2819 3.9965 0.0223 -0.0523 0.9984
-4.9237 20.8350 5.5519 -0.9745 -0.1805 0.1335
16.4536 -12.2852 -7.2853 0.6711 0.1238 -0.7310
0.4158 -4.2455 24.6437 -0.1779 0.9590 0.2205
-14.5392 -14.6016 7.4571 0.4673 0.3205 0.8240
17.8539 -8.0570 9.8956 0.2466 0.6947 -0.6757

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18931
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.612
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  65.00   0.50   11.37    --    7.20-161.00   5.00   68
  2  ω    -15.00  65.00   0.50   11.37    --   -7.66  20.00 160.00  160
  3  ω    -25.00  18.00   0.50   11.37    --   -7.66 -77.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028145000
_diffrn_orient_matrix_UB_12      -0.0422307000
_diffrn_orient_matrix_UB_13      -0.0145421000
_diffrn_orient_matrix_UB_21      0.0119580000
_diffrn_orient_matrix_UB_22      -0.0154442000
_diffrn_orient_matrix_UB_23      0.0360534000
_diffrn_orient_matrix_UB_31      -0.0455978000
_diffrn_orient_matrix_UB_32      -0.0066504000
_diffrn_orient_matrix_UB_33      0.0085706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2846
_reflns_number_total             5174
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+0.7622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{N7, C14}
{C10, N9}
{Cl1A, Cl1B}
{C16, N8}
3. Restrained distances
 C11-C12
 1.37 with sigma of 0.01
 C12-C13
 1.37 with sigma of 0.01
 C18-C17
 1.37 with sigma of 0.01
 C15-C18
 1.37 with sigma of 0.01
 C8-C9
 1.37 with sigma of 0.01
 O1A-O2A \\sim O3A-O4A
 with sigma of 0.02
 O1B-O2B \\sim O3B-O4B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C18) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(C16) = Uanis(N8)
Uanis(C10) = Uanis(N9)
Uanis(N7) = Uanis(C14)
5. Others
 Sof(S4)=Sof(C12)=Sof(H12)=1-FVAR(1)
 Sof(S3)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(Cl1B)=Sof(O1B)=Sof(O3B)=Sof(O2B)=Sof(O4B)=1-FVAR(2)
 Sof(Cl1A)=Sof(O2A)=Sof(O4A)=Sof(O1A)=Sof(O3A)=FVAR(2)
 Fixed Sof: S2(0.5) N9(0.5) C10(0.5) C8(0.5) H8(0.5) N8(0.5) N7(0.5) C14(0.5)
 C16(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C3(H3A), C6(H6), C9(H9A), C2(H2), C10(H9), C8(H8), C17(H17),
 C18(H18), C12(H12), C16(H8A)
;
_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
Fe01 Fe 0.5000 0.52290(3) 0.2500 0.05871(18) Uani 1 2 d S T P . .
S1 S 0.37333(5) 0.46289(6) 0.02462(4) 0.0800(2) Uani 1 1 d . . . . .
S2 S 0.5670(3) 0.7941(3) 0.1767(3) 0.0949(9) Uani 0.5 1 d . . P A 3
N4 N 0.57117(14) 0.63371(15) 0.20371(12) 0.0679(6) Uani 1 1 d . . . . .
N3 N 0.62358(13) 0.36456(15) 0.18198(13) 0.0677(6) Uani 1 1 d . . . . .
H3 H 0.6635 0.3618 0.2166 0.081 Uiso 1 1 calc R U . . .
N2 N 0.55986(12) 0.42455(13) 0.17897(12) 0.0580(5) Uani 1 1 d . . . . .
N1 N 0.41290(14) 0.51753(14) 0.15388(13) 0.0625(5) Uani 1 1 d . . . . .
N9 N 0.63248(17) 0.6480(2) 0.14891(16) 0.0831(8) Uani 0.5 1 d . . P A 4
C5 C 0.54654(19) 0.33420(19) 0.08180(17) 0.0758(8) Uani 1 1 d . . . . .
H5 H 0.5257 0.3084 0.0381 0.091 Uiso 1 1 calc R U . . .
C3 C 0.34174(19) 0.5653(2) 0.12933(19) 0.0793(8) Uani 1 1 d . . . . .
H3A H 0.3163 0.6087 0.1580 0.095 Uiso 1 1 calc R U . . .
C7 C 0.53452(19) 0.70743(17) 0.22113(16) 0.0684(7) Uani 1 1 d . . . . .
C4 C 0.51243(15) 0.40593(16) 0.11770(14) 0.0555(6) Uani 1 1 d . . . . .
C6 C 0.6175(2) 0.3099(2) 0.1250(2) 0.0833(9) Uani 1 1 d . . . . .
H6 H 0.6549 0.2636 0.1160 0.100 Uiso 1 1 calc R U . . .
C9 C 0.6369(2) 0.7300(3) 0.1293(2) 0.0984(11) Uani 1 1 d D . . . .
H9A H 0.6723 0.7558 0.0929 0.118 Uiso 1 1 calc R U . A 4
C2 C 0.3121(2) 0.5443(2) 0.0610(2) 0.0852(9) Uani 1 1 d . . . . .
H2 H 0.2645 0.5705 0.0368 0.102 Uiso 1 1 calc R U . . .
C1 C 0.43648(16) 0.46097(16) 0.10371(14) 0.0582(6) Uani 1 1 d . . . . .
C10 C 0.63248(17) 0.6480(2) 0.14891(16) 0.0831(8) Uani 0.5 1 d . . P A 3
H9 H 0.6674 0.6053 0.1276 0.100 Uiso 1 1 calc R U . . .
C8 C 0.5750(11) 0.7670(8) 0.1771(9) 0.120(7) Uani 0.5 1 d D . P A 4
H8 H 0.5627 0.8253 0.1789 0.144 Uiso 0.5 1 calc R U P A 4
S3 S 0.81966(17) 0.30948(16) 0.43405(15) 0.0832(8) Uani 0.642(5) 1 d . . P B 1
S4 S 0.6314(5) 0.1957(3) 0.2977(5) 0.0994(17) Uani 0.358(5) 1 d . . P B 2
N5 N 0.74838(15) 0.35196(15) 0.30623(14) 0.0728(6) Uani 1 1 d . . . . .
N6 N 0.65656(19) 0.20159(19) 0.43829(17) 0.0918(8) Uani 1 1 d . . . . .
N8 N 0.5927(2) 0.1399(2) 0.4239(2) 0.0989(10) Uani 0.5 1 d . . P B 1
N7 N 0.8192(2) 0.4074(2) 0.3154(2) 0.0900(9) Uani 0.5 1 d . . P B 2
C17 C 0.5735(3) 0.1330(3) 0.3520(3) 0.1113(13) Uani 1 1 d D . . . .
H17 H 0.5306 0.0955 0.3337 0.134 Uiso 1 1 calc R U . B 2
C15 C 0.6762(2) 0.2338(2) 0.37198(19) 0.0764(8) Uani 1 1 d D . . . .
C11 C 0.74377(19) 0.3008(2) 0.36368(17) 0.0718(8) Uani 1 1 d D . . . .
C13 C 0.8636(3) 0.3945(3) 0.3797(2) 0.0915(11) Uani 1 1 d D . . . .
C18 C 0.6199(10) 0.1982(9) 0.3183(7) 0.121(8) Uani 0.642(5) 1 d D U P B 1
H18 H 0.6146 0.2156 0.2685 0.146 Uiso 0.642(5) 1 calc R U P B 1
C14 C 0.8192(2) 0.4074(2) 0.3154(2) 0.0900(9) Uani 0.5 1 d . . P B 1
C12 C 0.8165(9) 0.3282(10) 0.4063(8) 0.091(6) Uani 0.358(5) 1 d D U P B 2
H12 H 0.8317 0.3016 0.4513 0.109 Uiso 0.358(5) 1 calc R U P B 2
C16 C 0.5927(2) 0.1399(2) 0.4239(2) 0.0989(10) Uani 0.5 1 d . . P B 2
H8A H 0.5661 0.1069 0.4611 0.119 Uiso 1 1 calc R U . . .
H7 H 0.8378(18) 0.4585(18) 0.2838(17) 0.128(14) Uiso 1 1 d . . . . .
Cl1A Cl 0.64491(5) -0.01596(5) 0.60980(4) 0.0730(2) Uani 0.51(2) 1 d . . P C 5
O2A O 0.7017(10) 0.0572(9) 0.6041(5) 0.124(4) Uani 0.51(2) 1 d D . P C 5
O4A O 0.5957(7) -0.0074(7) 0.6847(5) 0.093(3) Uani 0.51(2) 1 d D . P C 5
O1A O 0.6875(14) -0.0904(10) 0.5877(8) 0.198(7) Uani 0.51(2) 1 d D . P C 5
O3A O 0.5766(7) -0.0040(10) 0.5548(5) 0.149(5) Uani 0.51(2) 1 d D . P C 5
Cl1B Cl 0.64491(5) -0.01596(5) 0.60980(4) 0.0730(2) Uani 0.49(2) 1 d . . P C 6
O1B O 0.6481(11) -0.0996(6) 0.5950(10) 0.172(6) Uani 0.49(2) 1 d D . P C 6
O3B O 0.5960(15) 0.0251(14) 0.5608(9) 0.226(9) Uani 0.49(2) 1 d D . P C 6
O2B O 0.7322(7) 0.0105(13) 0.6150(8) 0.161(4) Uani 0.49(2) 1 d D . P C 6
O4B O 0.6179(13) -0.0216(13) 0.6726(8) 0.194(8) Uani 0.49(2) 1 d D . P C 6
H13 H 0.904(3) 0.431(3) 0.396(3) 0.141(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N4 2.195(2) . ?
Fe01 N4 2.195(2) 3_655 ?
Fe01 N2 2.184(2) . ?
Fe01 N2 2.184(2) 3_655 ?
Fe01 N1 2.155(2) . ?
Fe01 N1 2.155(2) 3_655 ?
S1 C2 1.698(3) . ?
S1 C1 1.697(3) . ?
S2 C7 1.643(4) . ?
S2 C9 1.679(6) . ?
N4 N9 1.360(3) . ?
N4 C7 1.314(3) . ?
N4 C10 1.360(3) . ?
N3 H3 0.8600 . ?
N3 N2 1.341(3) . ?
N3 C6 1.329(4) . ?
N2 C4 1.334(3) . ?
N1 C3 1.375(3) . ?
N1 C1 1.305(3) . ?
N9 C9 1.330(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(4) . ?
C5 C6 1.368(4) . ?
C3 H3A 0.9300 . ?
C3 C2 1.335(4) . ?
C7 C7 1.460(6) 3_655 ?
C7 C8 1.360(14) . ?
C4 C1 1.450(3) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.330(5) . ?
C9 C8 1.387(9) . ?
C2 H2 0.9300 . ?
C10 H9 0.9300 . ?
C8 H8 0.9300 . ?
S3 C11 1.699(3) . ?
S3 C13 1.771(5) . ?
S4 C17 1.627(9) . ?
S4 C15 1.598(8) . ?
N5 N7 1.382(4) . ?
N5 C11 1.300(4) . ?
N5 C14 1.382(4) . ?
N6 N8 1.383(4) . ?
N6 C15 1.316(4) . ?
N6 C16 1.383(4) . ?
N8 C17 1.316(5) . ?
N7 C13 1.340(5) . ?
N7 H7 1.02(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(9) . ?
C17 C16 1.316(5) . ?
C15 C11 1.465(4) . ?
C15 C18 1.391(9) . ?
C11 C12 1.398(8) . ?
C13 C14 1.340(5) . ?
C13 C12 1.340(9) . ?
C13 H13 0.89(5) . ?
C18 H18 0.9300 . ?
C14 H7 1.02(3) . ?
C12 H12 0.9300 . ?
C16 H8A 0.9300 . ?
Cl1A O2A 1.430(7) . ?
Cl1A O4A 1.529(9) . ?
Cl1A O1A 1.385(11) . ?
Cl1A O3A 1.430(9) . ?
Cl1B O1B 1.334(8) . ?
Cl1B O3B 1.308(11) . ?
Cl1B O2B 1.378(8) . ?
Cl1B O4B 1.192(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe01 N4 75.86(12) 3_655 . ?
N2 Fe01 N4 166.62(8) . 3_655 ?
N2 Fe01 N4 97.91(8) . . ?
N2 Fe01 N4 166.62(8) 3_655 . ?
N2 Fe01 N4 97.91(8) 3_655 3_655 ?
N2 Fe01 N2 90.52(11) 3_655 . ?
N1 Fe01 N4 91.64(8) 3_655 3_655 ?
N1 Fe01 N4 91.89(8) 3_655 . ?
N1 Fe01 N4 91.89(8) . 3_655 ?
N1 Fe01 N4 91.64(8) . . ?
N1 Fe01 N2 100.48(8) 3_655 . ?
N1 Fe01 N2 76.30(8) . . ?
N1 Fe01 N2 100.48(8) . 3_655 ?
N1 Fe01 N2 76.30(8) 3_655 3_655 ?
N1 Fe01 N1 175.53(12) . 3_655 ?
C1 S1 C2 89.97(15) . . ?
C7 S2 C9 86.3(3) . . ?
N9 N4 Fe01 136.8(2) . . ?
C7 N4 Fe01 113.52(18) . . ?
C7 N4 N9 108.0(2) . . ?
C7 N4 C10 108.0(2) . . ?
C10 N4 Fe01 136.8(2) . . ?
N2 N3 H3 124.1 . . ?
C6 N3 H3 124.1 . . ?
C6 N3 N2 111.7(2) . . ?
N3 N2 Fe01 139.73(17) . . ?
C4 N2 Fe01 113.98(15) . . ?
C4 N2 N3 105.1(2) . . ?
C3 N1 Fe01 134.7(2) . . ?
C1 N1 Fe01 113.86(16) . . ?
C1 N1 C3 111.2(2) . . ?
C9 N9 N4 112.4(3) . . ?
C4 C5 H5 127.7 . . ?
C6 C5 H5 127.7 . . ?
C6 C5 C4 104.7(3) . . ?
N1 C3 H3A 122.7 . . ?
C2 C3 N1 114.5(3) . . ?
C2 C3 H3A 122.7 . . ?
N4 C7 S2 119.0(3) . . ?
N4 C7 C7 117.62(16) . 3_655 ?
N4 C7 C8 106.1(5) . . ?
C7 C7 S2 123.35(17) 3_655 . ?
C8 C7 C7 136.3(5) . 3_655 ?
N2 C4 C5 110.8(2) . . ?
N2 C4 C1 115.5(2) . . ?
C5 C4 C1 133.7(2) . . ?
N3 C6 C5 107.7(3) . . ?
N3 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
N9 C9 H9A 129.0 . . ?
N9 C9 C8 102.0(6) . . ?
C10 C9 S2 114.3(3) . . ?
C8 C9 H9A 129.0 . . ?
S1 C2 H2 124.7 . . ?
C3 C2 S1 110.5(2) . . ?
C3 C2 H2 124.7 . . ?
N1 C1 S1 113.80(19) . . ?
N1 C1 C4 119.8(2) . . ?
C4 C1 S1 126.3(2) . . ?
N4 C10 H9 123.8 . . ?
C9 C10 N4 112.4(3) . . ?
C9 C10 H9 123.8 . . ?
C7 C8 C9 111.6(8) . . ?
C7 C8 H8 124.2 . . ?
C9 C8 H8 124.2 . . ?
C11 S3 C13 84.7(2) . . ?
C15 S4 C17 87.7(5) . . ?
C11 N5 N7 109.5(3) . . ?
C11 N5 C14 109.5(3) . . ?
C15 N6 N8 104.8(3) . . ?
C15 N6 C16 104.8(3) . . ?
C17 N8 N6 112.9(3) . . ?
N5 N7 H7 129.8(16) . . ?
C13 N7 N5 112.9(3) . . ?
C13 N7 H7 117.0(16) . . ?
S4 C17 H17 122.9 . . ?
N8 C17 C18 104.6(6) . . ?
C16 C17 S4 114.2(4) . . ?
C16 C17 H17 122.9 . . ?
N6 C15 S4 120.2(4) . . ?
N6 C15 C11 121.3(3) . . ?
N6 C15 C18 109.0(5) . . ?
C11 C15 S4 118.3(4) . . ?
C18 C15 C11 129.6(5) . . ?
N5 C11 S3 119.6(3) . . ?
N5 C11 C15 123.8(3) . . ?
N5 C11 C12 101.3(6) . . ?
C15 C11 S3 116.6(3) . . ?
C12 C11 C15 134.9(5) . . ?
S3 C13 H13 124(3) . . ?
N7 C13 C12 99.0(6) . . ?
N7 C13 H13 122(3) . . ?
C14 C13 S3 113.2(3) . . ?
C14 C13 H13 122(3) . . ?
C12 C13 H13 138(3) . . ?
C17 C18 C15 107.9(8) . . ?
C17 C18 H18 126.1 . . ?
C15 C18 H18 126.1 . . ?
N5 C14 H7 129.8(16) . . ?
C13 C14 N5 112.9(3) . . ?
C13 C14 H7 117.0(16) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.3(9) . . ?
C13 C12 H12 121.4 . . ?
N6 C16 H8A 123.5 . . ?
C17 C16 N6 112.9(3) . . ?
C17 C16 H8A 123.5 . . ?
O2A Cl1A O4A 106.3(6) . . ?
O2A Cl1A O3A 105.9(7) . . ?
O1A Cl1A O2A 112.1(7) . . ?
O1A Cl1A O4A 122.9(9) . . ?
O1A Cl1A O3A 104.3(8) . . ?
O3A Cl1A O4A 103.8(6) . . ?
O1B Cl1B O2B 105.9(7) . . ?
O3B Cl1B O1B 111.7(12) . . ?
O3B Cl1B O2B 115.6(9) . . ?
O4B Cl1B O1B 97.1(13) . . ?
O4B Cl1B O3B 118.1(13) . . ?
O4B Cl1B O2B 106.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N4 N9 C9 163.0(2) . . . . ?
Fe01 N4 C7 S2 -167.3(2) . . . . ?
Fe01 N4 C7 C7 11.9(4) . . . 3_655 ?
Fe01 N4 C7 C8 -168.4(9) . . . . ?
Fe01 N4 C10 C9 163.0(2) . . . . ?
Fe01 N2 C4 C5 -170.48(18) . . . . ?
Fe01 N2 C4 C1 7.6(3) . . . . ?
Fe01 N1 C3 C2 173.3(2) . . . . ?
Fe01 N1 C1 S1 -174.83(11) . . . . ?
Fe01 N1 C1 C4 3.2(3) . . . . ?
S2 C9 C10 N4 0.2(4) . . . . ?
N4 N9 C9 C8 1.3(9) . . . . ?
N4 C7 C8 C9 1.7(15) . . . . ?
N3 N2 C4 C5 -0.2(3) . . . . ?
N3 N2 C4 C1 177.9(2) . . . . ?
N2 N3 C6 C5 -0.1(3) . . . . ?
N2 C4 C1 S1 170.27(18) . . . . ?
N2 C4 C1 N1 -7.5(3) . . . . ?
N1 C3 C2 S1 -0.1(4) . . . . ?
N9 N4 C7 C7 179.5(3) . . . 3_655 ?
N9 N4 C7 C8 -0.8(10) . . . . ?
N9 C9 C8 C7 -1.8(15) . . . . ?
C5 C4 C1 S1 -12.2(4) . . . . ?
C5 C4 C1 N1 170.1(3) . . . . ?
C3 N1 C1 S1 -0.2(3) . . . . ?
C3 N1 C1 C4 177.9(2) . . . . ?
C7 S2 C9 C10 0.0(4) . . . . ?
C7 N4 N9 C9 -0.3(4) . . . . ?
C7 N4 C10 C9 -0.3(4) . . . . ?
C7 C7 C8 C9 -178.7(5) 3_655 . . . ?
C4 C5 C6 N3 0.0(3) . . . . ?
C6 N3 N2 Fe01 166.4(2) . . . . ?
C6 N3 N2 C4 0.2(3) . . . . ?
C6 C5 C4 N2 0.2(3) . . . . ?
C6 C5 C4 C1 -177.5(3) . . . . ?
C9 S2 C7 N4 -0.2(4) . . . . ?
C9 S2 C7 C7 -179.3(3) . . . 3_655 ?
C2 S1 C1 N1 0.1(2) . . . . ?
C2 S1 C1 C4 -177.8(2) . . . . ?
C1 S1 C2 C3 0.0(3) . . . . ?
C1 N1 C3 C2 0.2(4) . . . . ?
C10 N4 C7 S2 0.3(4) . . . . ?
C10 N4 C7 C7 179.5(3) . . . 3_655 ?
S3 C13 C14 N5 0.7(4) . . . . ?
S4 C17 C16 N6 1.9(5) . . . . ?
S4 C15 C11 N5 25.1(5) . . . . ?
S4 C15 C11 C12 -153.4(12) . . . . ?
N5 N7 C13 C12 1.3(9) . . . . ?
N5 C11 C12 C13 2.0(15) . . . . ?
N6 N8 C17 C18 -6.0(9) . . . . ?
N6 C15 C11 S3 21.4(4) . . . . ?
N6 C15 C11 N5 -159.1(3) . . . . ?
N6 C15 C11 C12 22.3(12) . . . . ?
N6 C15 C18 C17 -9.1(14) . . . . ?
N8 N6 C15 C11 -178.7(3) . . . . ?
N8 N6 C15 C18 5.2(9) . . . . ?
N8 C17 C18 C15 8.9(14) . . . . ?
N7 N5 C11 C15 -179.9(3) . . . . ?
N7 N5 C11 C12 -1.0(9) . . . . ?
N7 C13 C12 C11 -2.0(15) . . . . ?
C17 S4 C15 N6 3.5(5) . . . . ?
C17 S4 C15 C11 179.4(3) . . . . ?
C15 S4 C17 C16 -2.9(5) . . . . ?
C15 N6 N8 C17 0.5(4) . . . . ?
C15 N6 C16 C17 0.5(4) . . . . ?
C15 C11 C12 C13 -179.2(6) . . . . ?
C11 S3 C13 C14 -0.7(3) . . . . ?
C11 N5 N7 C13 -0.2(4) . . . . ?
C11 N5 C14 C13 -0.2(4) . . . . ?
C11 C15 C18 C17 175.3(6) . . . . ?
C13 S3 C11 N5 0.6(3) . . . . ?
C13 S3 C11 C15 -179.8(2) . . . . ?
C18 C15 C11 S3 -163.4(11) . . . . ?
C18 C15 C11 N5 16.1(11) . . . . ?
C14 N5 C11 S3 -0.4(3) . . . . ?
C14 N5 C11 C15 -179.9(3) . . . . ?
C16 N6 C15 S4 -3.0(5) . . . . ?
C16 N6 C15 C11 -178.7(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.763
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_str2-100K
_database_code_depnum_ccdc_archive 'CCDC 2325292'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C19 H16 Cl2 Fe N6 O9 S6'
_chemical_formula_weight         791.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeS6Cl2O8N6C18H12
_chemical_oxdiff_usercomment     
'same xtal as at 300K and 230K, cooled down from 230 K to 100 K at the rate of 1K/min'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.90780(10)
_cell_length_b                   21.8512(3)
_cell_length_c                   12.7772(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0130(10)
_cell_angle_gamma                90
_cell_volume                     2766.23(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34803
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      33.8750
_cell_measurement_theta_min      3.3130
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 22 2 0.0826
8 19 -10 0.0773
2 3 18 0.1911
-6 -15 14 0.1443
-14 -7 0 0.0970
14 7 0 0.0826
8 11 -13 0.0823
-6 5 -16 0.1478
12 2 9 0.1379
0 -31 1 0.0752
4 -15 -15 0.0929
-4 -19 13 0.1466
-10 -22 -1 0.0841
-14 2 0 0.0937
-11 18 1 0.0917
-6 -8 16 0.1593
6 -28 2 0.0835
8 -7 -14 0.0908
9 22 -3 0.0623
6 15 14 0.1666
6 -28 1 0.0783
8 -26 0 0.0769
1 30 -4 0.0802
-2 29 6 0.0969

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.162
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
9.5171 22.3749 1.5986 0.2159 0.8982 0.3829
7.8825 18.6875 -10.0901 0.1113 0.4614 0.8802
1.5801 3.4762 17.7839 0.1394 0.5828 -0.8006
-6.2327 -14.8528 13.5858 -0.0549 -0.2260 -0.9726
-13.5540 -7.4346 -0.0641 0.3532 -0.8534 -0.3832
13.5544 7.4309 0.0719 -0.3533 0.8536 0.3828
8.3984 11.1518 -12.8393 -0.1264 0.3066 0.9434
-5.8814 4.9307 -16.0781 0.2685 -0.6472 0.7135
12.1590 2.2490 8.7558 -0.3793 0.9157 -0.1330
0.1725 -30.7886 0.5056 -0.8190 -0.4450 -0.3624
4.2879 -15.2627 -14.6475 -0.6701 -0.3633 0.6473
-3.5730 -19.1038 13.3601 -0.2768 -0.1511 -0.9490
-9.5537 -22.4483 -0.5284 -0.2096 -0.8746 -0.4372
-13.9399 1.8274 0.4094 0.6171 -0.7222 -0.3125
-11.4439 17.5805 1.0307 0.9367 -0.3316 -0.1124
-5.8199 -7.8625 15.7235 0.1269 -0.0442 -0.9909
5.5137 -28.0899 2.0218 -0.9549 -0.0749 -0.2872
7.7413 -7.2920 -14.3872 -0.5977 -0.0476 0.8003
9.4118 22.1893 -2.9588 0.1867 0.7759 0.6026
6.3268 14.7042 13.5608 0.2174 0.9065 -0.3620
5.7378 -27.9801 1.4191 -0.9649 -0.0761 -0.2513
7.5115 -25.9630 0.4103 -0.9899 0.0260 -0.1396
0.7186 30.1241 -3.6409 0.7455 0.4052 0.5292
-1.8537 29.0416 5.5179 0.8788 0.4771 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47278
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9017
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  30.00   0.50    6.31    --   13.19 -97.00 155.00  104
  2  ω    -28.00   8.00   0.50    6.31    --  -13.50 -97.00 155.00   72
  3  ω    -36.00 -10.00   0.50    6.31    --  -13.50  97.00 -96.00   52
  4  ω    -53.00  27.00   0.50    6.31    --   13.19 -57.00  90.00  160
  5  ω      3.00  54.00   0.50    6.31    --   13.19  57.00 -60.00  102
  6  ω    -25.00  18.00   0.50    6.31    --   13.19 -77.00   0.00   86
  7  ω     -7.00  46.00   0.50    6.31    --   13.19 -99.00-150.00  106
  8  ω     -9.00  17.00   0.50    6.31    --   13.19  77.00  60.00   52
  9  ω     49.00  77.00   0.50    6.31    --   13.19 178.00  90.00   56
 10  ω     50.00  86.00   0.50    6.31    --   13.19-178.00   0.00   72
 11  ω     -3.00  37.00   0.50    6.31    --   13.19 -99.00  30.00   80
 12  ω     21.00  58.00   0.50    6.31    --   13.19  57.00   0.00   74
 13  ω    -57.00   1.00   0.50    6.31    --  -13.50 -57.00 120.00  116
 14  ω    -53.00  -1.00   0.50    6.31    --  -13.50 -57.00   0.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0406135000
_diffrn_orient_matrix_UB_12      0.0264751000
_diffrn_orient_matrix_UB_13      0.0062744000
_diffrn_orient_matrix_UB_21      0.0545275000
_diffrn_orient_matrix_UB_22      0.0151674000
_diffrn_orient_matrix_UB_23      0.0249594000
_diffrn_orient_matrix_UB_31      0.0224263000
_diffrn_orient_matrix_UB_32      0.0110875000
_diffrn_orient_matrix_UB_33      -0.0491776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6004
_reflns_number_total             6844
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.177
_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)+14.3628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1M-O1M
 1.43 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC)
3.c Idealised tetrahedral OH refined as rotating group:
 O1M(H1M)
;
_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 0.51478(5) 0.38939(2) 0.25560(4) 0.01282(11) Uani 1 1 d . . . . .
Cl1 Cl -0.01923(8) 0.47210(4) 0.74401(6) 0.01615(16) Uani 1 1 d . . . . .
O1 O 0.0323(3) 0.43162(14) 0.6637(2) 0.0331(7) Uani 1 1 d . . . . .
O1M O 0.9103(3) 0.76232(16) 0.4944(2) 0.0341(7) Uani 1 1 d D . . . .
H1M H 0.8406 0.7649 0.4573 0.051 Uiso 1 1 calc R U . . .
O2 O 0.0063(3) 0.53454(13) 0.7155(2) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.0473(3) 0.45852(15) 0.8421(2) 0.0293(6) Uani 1 1 d . . . . .
O4 O -0.1623(3) 0.46189(14) 0.7557(2) 0.0260(6) Uani 1 1 d . . . . .
S1 S 0.64151(9) 0.43282(4) -0.06603(7) 0.01721(17) Uani 1 1 d . . . . .
S2 S 0.28013(9) 0.40237(4) -0.03424(7) 0.01907(18) Uani 1 1 d . . . . .
S3 S 0.55123(10) 0.18984(4) 0.29670(7) 0.02043(18) Uani 1 1 d . . . . .
S4 S 0.80470(10) 0.27805(4) 0.43350(8) 0.02239(19) Uani 1 1 d . . . . .
S5 S 0.43946(9) 0.57672(4) 0.36977(7) 0.01701(17) Uani 1 1 d . . . . .
S6 S 0.23055(9) 0.45827(4) 0.49065(7) 0.01675(17) Uani 1 1 d . . . . .
N1 N 0.6247(3) 0.40014(13) 0.1270(2) 0.0147(5) Uani 1 1 d . . . . .
N2 N 0.3659(3) 0.40096(13) 0.1546(2) 0.0157(6) Uani 1 1 d . . . . .
N3 N 0.4871(3) 0.29950(13) 0.2461(2) 0.0144(5) Uani 1 1 d . . . . .
N4 N 0.6687(3) 0.36251(14) 0.3425(2) 0.0158(6) Uani 1 1 d . . . . .
N5 N 0.5316(3) 0.47821(13) 0.2861(2) 0.0151(6) Uani 1 1 d . . . . .
N6 N 0.3883(3) 0.39536(13) 0.3736(2) 0.0144(5) Uani 1 1 d . . . . .
C1 C 0.5512(3) 0.41079(15) 0.0414(3) 0.0146(6) Uani 1 1 d . . . . .
C1M C 0.8766(4) 0.77442(19) 0.6012(2) 0.0290(9) Uani 1 1 d D . . . .
H1MA H 0.7893 0.7955 0.6044 0.043 Uiso 1 1 calc R U . . .
H1MB H 0.9463 0.8004 0.6326 0.043 Uiso 1 1 calc R U . . .
H1MC H 0.8709 0.7357 0.6397 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7871(4) 0.42719(17) 0.0061(3) 0.0190(7) Uani 1 1 d . . . . .
H2 H 0.8749 0.4354 -0.0202 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7599(4) 0.40943(17) 0.1061(3) 0.0177(7) Uani 1 1 d . . . . .
H3 H 0.8283 0.4039 0.1573 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4077(3) 0.40548(15) 0.0557(3) 0.0142(6) Uani 1 1 d . . . . .
C5 C 0.1650(4) 0.39487(18) 0.0652(3) 0.0201(7) Uani 1 1 d . . . . .
H5 H 0.0703 0.3910 0.0556 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2278(4) 0.39516(16) 0.1596(3) 0.0177(7) Uani 1 1 d . . . . .
H6 H 0.1803 0.3916 0.2239 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5748(4) 0.26689(16) 0.3008(3) 0.0159(6) Uani 1 1 d . . . . .
C8 C 0.3930(4) 0.26164(17) 0.2000(3) 0.0182(7) Uani 1 1 d . . . . .
H8 H 0.3211 0.2767 0.1580 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4113(4) 0.20121(18) 0.2194(3) 0.0210(7) Uani 1 1 d . . . . .
H9 H 0.3547 0.1695 0.1938 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6759(3) 0.30207(16) 0.3551(3) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.8543(4) 0.35251(18) 0.4492(3) 0.0216(7) Uani 1 1 d . . . . .
H11 H 0.9298 0.3652 0.4896 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7709(4) 0.39110(17) 0.3959(3) 0.0182(7) Uani 1 1 d . . . . .
H12 H 0.7826 0.4343 0.3957 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4371(3) 0.49921(16) 0.3504(3) 0.0150(6) Uani 1 1 d . . . . .
C14 C 0.6128(3) 0.52554(16) 0.2518(3) 0.0164(6) Uani 1 1 d . . . . .
H14 H 0.6873 0.5193 0.2063 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5774(4) 0.58193(17) 0.2886(3) 0.0180(7) Uani 1 1 d . . . . .
H15 H 0.6227 0.6189 0.2717 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3553(3) 0.45271(15) 0.3987(3) 0.0141(6) Uani 1 1 d . . . . .
C17 C 0.2265(4) 0.37992(16) 0.4997(3) 0.0169(7) Uani 1 1 d . . . . .
H17 H 0.1695 0.3577 0.5458 0.020 Uiso 1 1 calc R U . . .
C18 C 0.3154(4) 0.35397(16) 0.4324(3) 0.0172(7) Uani 1 1 d . . . . .
H18 H 0.3265 0.3109 0.4262 0.021 Uiso 1 1 calc R U . . .
Cl2 Cl 0.55512(9) 0.75826(4) 0.36721(7) 0.01995(17) Uani 1 1 d . . . . .
O5 O 0.6819(3) 0.72946(15) 0.3403(3) 0.0341(7) Uani 1 1 d . . . . .
O6 O 0.4491(3) 0.71349(15) 0.3594(3) 0.0364(7) Uani 1 1 d . . . . .
O8 O 0.5296(3) 0.80875(12) 0.2975(2) 0.0247(6) Uani 1 1 d . . . . .
O7 O 0.5627(4) 0.78009(15) 0.4738(2) 0.0386(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.986(3) . ?
Fe1 N2 1.976(3) . ?
Fe1 N3 1.987(3) . ?
Fe1 N4 1.976(3) . ?
Fe1 N5 1.986(3) . ?
Fe1 N6 1.965(3) . ?
Cl1 O1 1.448(3) . ?
Cl1 O2 1.435(3) . ?
Cl1 O3 1.446(3) . ?
Cl1 O4 1.442(3) . ?
O1M H1M 0.8400 . ?
O1M C1M 1.4294(10) . ?
S1 C1 1.708(3) . ?
S1 C2 1.716(4) . ?
S2 C4 1.709(3) . ?
S2 C5 1.716(4) . ?
S3 C7 1.701(4) . ?
S3 C9 1.720(4) . ?
S4 C10 1.705(3) . ?
S4 C11 1.712(4) . ?
S5 C13 1.712(3) . ?
S5 C15 1.720(4) . ?
S6 C16 1.710(3) . ?
S6 C17 1.716(4) . ?
N1 C1 1.334(4) . ?
N1 C3 1.380(4) . ?
N2 C4 1.334(4) . ?
N2 C6 1.375(4) . ?
N3 C7 1.323(4) . ?
N3 C8 1.379(4) . ?
N4 C10 1.332(5) . ?
N4 C12 1.371(4) . ?
N5 C13 1.328(4) . ?
N5 C14 1.382(4) . ?
N6 C16 1.334(4) . ?
N6 C18 1.380(4) . ?
C1 C4 1.439(5) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.363(5) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.357(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.440(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(5) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9500 . ?
C13 C16 1.439(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(5) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.355(5) . ?
C18 H18 0.9500 . ?
Cl2 O5 1.446(3) . ?
Cl2 O6 1.439(3) . ?
Cl2 O8 1.440(3) . ?
Cl2 O7 1.445(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 98.17(12) . . ?
N1 Fe1 N5 90.05(12) . . ?
N2 Fe1 N1 81.60(12) . . ?
N2 Fe1 N3 89.07(12) . . ?
N2 Fe1 N5 93.79(12) . . ?
N4 Fe1 N1 94.40(12) . . ?
N4 Fe1 N2 168.86(12) . . ?
N4 Fe1 N3 81.18(12) . . ?
N4 Fe1 N5 96.62(12) . . ?
N5 Fe1 N3 171.62(12) . . ?
N6 Fe1 N1 167.72(12) . . ?
N6 Fe1 N2 90.93(12) . . ?
N6 Fe1 N3 91.40(12) . . ?
N6 Fe1 N4 94.65(12) . . ?
N6 Fe1 N5 80.68(12) . . ?
O2 Cl1 O1 109.80(18) . . ?
O2 Cl1 O3 109.56(18) . . ?
O2 Cl1 O4 110.27(17) . . ?
O3 Cl1 O1 109.16(19) . . ?
O4 Cl1 O1 108.99(19) . . ?
O4 Cl1 O3 109.03(17) . . ?
C1M O1M H1M 109.5 . . ?
C1 S1 C2 89.35(17) . . ?
C4 S2 C5 89.85(17) . . ?
C7 S3 C9 89.17(18) . . ?
C10 S4 C11 89.49(18) . . ?
C13 S5 C15 89.38(17) . . ?
C16 S6 C17 89.54(17) . . ?
C1 N1 Fe1 113.6(2) . . ?
C1 N1 C3 110.2(3) . . ?
C3 N1 Fe1 135.2(2) . . ?
C4 N2 Fe1 113.4(2) . . ?
C4 N2 C6 111.1(3) . . ?
C6 N2 Fe1 134.4(2) . . ?
C7 N3 Fe1 114.2(2) . . ?
C7 N3 C8 110.3(3) . . ?
C8 N3 Fe1 135.4(2) . . ?
C10 N4 Fe1 113.8(2) . . ?
C10 N4 C12 110.6(3) . . ?
C12 N4 Fe1 135.5(3) . . ?
C13 N5 Fe1 113.6(2) . . ?
C13 N5 C14 110.4(3) . . ?
C14 N5 Fe1 135.9(2) . . ?
C16 N6 Fe1 113.8(2) . . ?
C16 N6 C18 110.9(3) . . ?
C18 N6 Fe1 135.1(2) . . ?
N1 C1 S1 115.0(3) . . ?
N1 C1 C4 114.9(3) . . ?
C4 C1 S1 130.0(3) . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
S1 C2 H2 124.5 . . ?
C3 C2 S1 110.9(3) . . ?
C3 C2 H2 124.5 . . ?
N1 C3 H3 122.7 . . ?
C2 C3 N1 114.5(3) . . ?
C2 C3 H3 122.7 . . ?
N2 C4 S2 113.9(3) . . ?
N2 C4 C1 115.7(3) . . ?
C1 C4 S2 130.4(3) . . ?
S2 C5 H5 124.7 . . ?
C6 C5 S2 110.7(3) . . ?
C6 C5 H5 124.7 . . ?
N2 C6 H6 122.7 . . ?
C5 C6 N2 114.5(3) . . ?
C5 C6 H6 122.7 . . ?
N3 C7 S3 115.2(3) . . ?
N3 C7 C10 115.0(3) . . ?
C10 C7 S3 129.7(3) . . ?
N3 C8 H8 122.7 . . ?
C9 C8 N3 114.6(3) . . ?
C9 C8 H8 122.7 . . ?
S3 C9 H9 124.6 . . ?
C8 C9 S3 110.7(3) . . ?
C8 C9 H9 124.6 . . ?
N4 C10 S4 114.6(3) . . ?
N4 C10 C7 115.7(3) . . ?
C7 C10 S4 129.7(3) . . ?
S4 C11 H11 124.6 . . ?
C12 C11 S4 110.8(3) . . ?
C12 C11 H11 124.6 . . ?
N4 C12 H12 122.8 . . ?
C11 C12 N4 114.5(3) . . ?
C11 C12 H12 122.8 . . ?
N5 C13 S5 114.9(3) . . ?
N5 C13 C16 114.7(3) . . ?
C16 C13 S5 130.1(3) . . ?
N5 C14 H14 122.7 . . ?
C15 C14 N5 114.6(3) . . ?
C15 C14 H14 122.7 . . ?
S5 C15 H15 124.7 . . ?
C14 C15 S5 110.6(3) . . ?
C14 C15 H15 124.7 . . ?
N6 C16 S6 114.1(3) . . ?
N6 C16 C13 115.0(3) . . ?
C13 C16 S6 130.7(3) . . ?
S6 C17 H17 124.5 . . ?
C18 C17 S6 111.1(3) . . ?
C18 C17 H17 124.5 . . ?
N6 C18 H18 122.9 . . ?
C17 C18 N6 114.3(3) . . ?
C17 C18 H18 122.9 . . ?
O6 Cl2 O5 108.8(2) . . ?
O6 Cl2 O8 110.51(18) . . ?
O6 Cl2 O7 109.1(2) . . ?
O8 Cl2 O5 109.78(18) . . ?
O8 Cl2 O7 109.83(18) . . ?
O7 Cl2 O5 108.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 S1 169.58(16) . . . . ?
Fe1 N1 C1 C4 -6.8(4) . . . . ?
Fe1 N1 C3 C2 -166.8(3) . . . . ?
Fe1 N2 C4 S2 169.44(16) . . . . ?
Fe1 N2 C4 C1 -9.3(4) . . . . ?
Fe1 N2 C6 C5 -166.4(3) . . . . ?
Fe1 N3 C7 S3 178.50(16) . . . . ?
Fe1 N3 C7 C10 -1.4(4) . . . . ?
Fe1 N3 C8 C9 -176.6(3) . . . . ?
Fe1 N4 C10 S4 -177.86(16) . . . . ?
Fe1 N4 C10 C7 2.2(4) . . . . ?
Fe1 N4 C12 C11 178.1(3) . . . . ?
Fe1 N5 C13 S5 -174.64(16) . . . . ?
Fe1 N5 C13 C16 9.7(4) . . . . ?
Fe1 N5 C14 C15 173.6(3) . . . . ?
Fe1 N6 C16 S6 172.69(15) . . . . ?
Fe1 N6 C16 C13 -12.0(4) . . . . ?
Fe1 N6 C18 C17 -172.4(3) . . . . ?
S1 C1 C4 S2 16.6(5) . . . . ?
S1 C1 C4 N2 -165.0(3) . . . . ?
S1 C2 C3 N1 0.0(4) . . . . ?
S2 C5 C6 N2 -0.3(4) . . . . ?
S3 C7 C10 S4 -0.3(5) . . . . ?
S3 C7 C10 N4 179.6(3) . . . . ?
S4 C11 C12 N4 -0.3(4) . . . . ?
S5 C13 C16 S6 0.9(5) . . . . ?
S5 C13 C16 N6 -173.5(3) . . . . ?
S6 C17 C18 N6 0.5(4) . . . . ?
N1 C1 C4 S2 -167.6(3) . . . . ?
N1 C1 C4 N2 10.8(5) . . . . ?
N3 C7 C10 S4 179.5(3) . . . . ?
N3 C7 C10 N4 -0.6(5) . . . . ?
N3 C8 C9 S3 -0.6(4) . . . . ?
N5 C13 C16 S6 175.8(3) . . . . ?
N5 C13 C16 N6 1.4(4) . . . . ?
N5 C14 C15 S5 0.6(4) . . . . ?
C1 S1 C2 C3 -0.2(3) . . . . ?
C1 N1 C3 C2 0.4(4) . . . . ?
C2 S1 C1 N1 0.5(3) . . . . ?
C2 S1 C1 C4 176.2(3) . . . . ?
C3 N1 C1 S1 -0.5(4) . . . . ?
C3 N1 C1 C4 -177.0(3) . . . . ?
C4 S2 C5 C6 0.1(3) . . . . ?
C4 N2 C6 C5 0.4(4) . . . . ?
C5 S2 C4 N2 0.2(3) . . . . ?
C5 S2 C4 C1 178.6(3) . . . . ?
C6 N2 C4 S2 -0.3(4) . . . . ?
C6 N2 C4 C1 -179.0(3) . . . . ?
C7 S3 C9 C8 1.2(3) . . . . ?
C7 N3 C8 C9 -0.6(4) . . . . ?
C8 N3 C7 S3 1.6(4) . . . . ?
C8 N3 C7 C10 -178.3(3) . . . . ?
C9 S3 C7 N3 -1.7(3) . . . . ?
C9 S3 C7 C10 178.2(3) . . . . ?
C10 S4 C11 C12 0.7(3) . . . . ?
C10 N4 C12 C11 -0.4(4) . . . . ?
C11 S4 C10 N4 -1.0(3) . . . . ?
C11 S4 C10 C7 178.9(3) . . . . ?
C12 N4 C10 S4 1.0(4) . . . . ?
C12 N4 C10 C7 -178.9(3) . . . . ?
C13 S5 C15 C14 0.2(3) . . . . ?
C13 N5 C14 C15 -1.3(4) . . . . ?
C14 N5 C13 S5 1.5(4) . . . . ?
C14 N5 C13 C16 -174.2(3) . . . . ?
C15 S5 C13 N5 -1.0(3) . . . . ?
C15 S5 C13 C16 173.9(3) . . . . ?
C16 S6 C17 C18 -1.5(3) . . . . ?
C16 N6 C18 C17 1.2(4) . . . . ?
C17 S6 C16 N6 2.2(3) . . . . ?
C17 S6 C16 C13 -172.2(3) . . . . ?
C18 N6 C16 S6 -2.3(4) . . . . ?
C18 N6 C16 C13 173.0(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_str2-230K
_database_code_depnum_ccdc_archive 'CCDC 2325293'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C19 H16 Cl2 Fe N6 O9 S6'
_chemical_formula_weight         791.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC19H12S6N6Cl2O8
_chemical_oxdiff_usercomment     230K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7514(2)
_cell_length_b                   22.6547(3)
_cell_length_c                   13.1878(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5400(10)
_cell_angle_gamma                90
_cell_volume                     2913.25(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37026
_cell_measurement_temperature    230.00(10)
_cell_measurement_theta_max      33.6440
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 3 8 0.2204
-12 -1 -9 0.2197
1 -20 14 0.1052
-8 -21 8 0.1157
1 21 -14 0.1225
9 21 -8 0.1250
6 9 16 0.2219
-6 1 -17 0.1779
3 -23 12 0.1107
-2 -31 -1 0.0978
2 32 0 0.1131
-1 28 -8 0.1144
3 -27 -9 0.0806
-1 -9 -18 0.1267
-4 30 2 0.1072
-9 19 9 0.1172
6 -10 -16 0.1112
9 -23 1 0.1278
11 12 -9 0.1065

_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.216
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
12.3840 2.8971 7.7436 -0.1876 -0.7828 0.5933
-12.0731 -1.1274 -8.7212 0.1760 0.7345 -0.6554
0.8167 -19.9888 14.4493 0.0700 0.2892 0.9547
-8.2661 -21.3480 8.2412 0.2045 0.8504 0.4848
0.7483 21.0540 -13.9537 -0.0966 -0.3999 -0.9114
8.5019 21.1822 -7.9411 -0.2071 -0.8616 -0.4635
6.3452 8.9247 15.5792 0.4140 -0.6016 0.6831
-6.1621 0.5302 -16.5446 -0.2803 0.4069 -0.8694
3.1567 -23.2013 12.0026 -0.1600 0.2339 0.9590
-2.1937 -31.4726 -1.0196 -0.5190 0.7556 0.3997
1.6578 31.6913 -0.4459 0.4969 -0.7235 -0.4792
-1.4969 28.3005 -8.3524 0.3049 -0.4446 -0.8422
2.8757 -27.4365 -8.7189 -0.8946 0.4268 0.1324
-1.2542 -8.8530 -17.7716 -0.6849 0.3262 -0.6515
-4.2376 30.1528 2.1983 0.7876 -0.3760 -0.4882
-8.9077 18.9583 8.9831 0.9875 0.0776 -0.1370
6.2203 -10.1815 -15.5647 -0.9337 -0.0737 -0.3503
9.3026 -23.3580 1.4364 -0.7471 -0.0583 0.6622
11.1478 11.8353 -8.5599 -0.5020 -0.8195 -0.2763

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53446
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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  35.00   0.50    5.24    --   15.60 -81.00-108.00  108
  2  ω    -43.00  21.00   0.50    5.24    --  -15.91  81.00  13.00  128
  3  ω    -42.00  12.00   0.50    5.24    --  -15.91 -81.00-108.00  108
  4  ω     65.00  90.00   0.50    5.24    --   15.60 178.00-150.00   50
  5  ω      0.00  59.00   0.50    5.24    --   15.60  57.00   0.00  118
  6  ω    -10.00  17.00   0.50    5.24    --   15.60  77.00 -60.00   54
  7  ω    -23.00  42.00   0.50    5.24    --   15.60 -77.00 150.00  130
  8  ω      2.00  57.00   0.50    5.24    --   15.60  57.00  90.00  110
  9  ω    -10.00  21.00   0.50    5.24    --   15.60  77.00-150.00   62
 10  ω    -60.00  -6.00   0.50    5.24    --   15.60 -37.00 150.00  108
 11  ω      2.00  35.00   0.50    5.24    --   15.60 -37.00 150.00   66
 12  ω    -57.00  30.00   0.50    5.24    --   15.60 -57.00  60.00  174
 13  ω     49.00  80.00   0.50    5.24    --   15.60 178.00-120.00   62
 14  ω    -25.00   0.00   0.50    5.24    --  -15.91 -77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0395812000
_diffrn_orient_matrix_UB_12      0.0182039000
_diffrn_orient_matrix_UB_13      0.0322649000
_diffrn_orient_matrix_UB_21      -0.0557403000
_diffrn_orient_matrix_UB_22      -0.0199777000
_diffrn_orient_matrix_UB_23      -0.0044714000
_diffrn_orient_matrix_UB_31      0.0248587000
_diffrn_orient_matrix_UB_32      -0.0158179000
_diffrn_orient_matrix_UB_33      0.0427855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6577
_reflns_number_total             7508
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.047
_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)+(0.0384P)²+1.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1M-O1M
 1.43 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18)
3.b Tetrahedral OH refined with riding coordinates:
 O1M(H1M)
3.c Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC)
;
_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 0.48852(2) 0.38755(2) 0.75916(2) 0.02718(6) Uani 1 1 d . . . . .
S1 S 0.36314(4) 0.43816(2) 0.43647(3) 0.03436(10) Uani 1 1 d . . . . .
S2 S 0.71514(5) 0.40145(2) 0.45974(3) 0.03863(10) Uani 1 1 d . . . . .
S3 S 0.77434(5) 0.46815(2) 0.99744(4) 0.04032(11) Uani 1 1 d . . . . .
S4 S 0.56850(5) 0.57573(2) 0.87485(4) 0.03817(10) Uani 1 1 d . . . . .
S5 S 0.20912(6) 0.26402(2) 0.93266(4) 0.04989(13) Uani 1 1 d . . . . .
S6 S 0.45858(5) 0.18723(2) 0.79900(4) 0.04233(11) Uani 1 1 d . . . . .
N1 N 0.37111(14) 0.40402(6) 0.62138(10) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.64647(14) 0.39808(6) 0.64584(10) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.63192(15) 0.40110(6) 0.88243(11) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.46924(14) 0.48213(6) 0.79447(10) 0.0299(3) Uani 1 1 d . . . . .
N5 N 0.32297(15) 0.35143(6) 0.84482(11) 0.0318(3) Uani 1 1 d . . . . .
N6 N 0.53082(15) 0.29245(6) 0.75473(10) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.44937(16) 0.41400(7) 0.54199(12) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.21254(18) 0.43473(9) 0.50196(14) 0.0378(4) Uani 1 1 d . . . . .
H2 H 0.1260 0.4447 0.4751 0.045 Uiso 1 1 calc R U . . .
C3 C 0.23568(17) 0.41558(8) 0.59795(14) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.1648 0.4106 0.6450 0.042 Uiso 1 1 calc R U . . .
C4 C 0.59605(16) 0.40537(7) 0.55367(12) 0.0273(3) Uani 1 1 d . . . . .
C5 C 0.83969(19) 0.38853(9) 0.54886(16) 0.0410(4) Uani 1 1 d . . . . .
H5 H 0.9328 0.3823 0.5345 0.049 Uiso 1 1 calc R U . . .
C6 C 0.78573(18) 0.38847(8) 0.64273(15) 0.0370(4) Uani 1 1 d . . . . .
H6 H 0.8392 0.3823 0.7015 0.044 Uiso 1 1 calc R U . . .
C7 C 0.65308(17) 0.45716(7) 0.90536(12) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.7944(2) 0.39339(9) 1.00835(15) 0.0443(4) Uani 1 1 d . . . . .
H8 H 0.8544 0.3747 1.0544 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7120(2) 0.36489(9) 0.94169(14) 0.0413(4) Uani 1 1 d . . . . .
H9 H 0.7096 0.3235 0.9363 0.050 Uiso 1 1 calc R U . . .
C10 C 0.56624(17) 0.50095(7) 0.85676(12) 0.0290(3) Uani 1 1 d . . . . .
C11 C 0.4298(2) 0.58224(8) 0.79530(14) 0.0381(4) Uani 1 1 d . . . . .
H11 H 0.3865 0.6180 0.7784 0.046 Uiso 1 1 calc R U . . .
C12 C 0.39117(19) 0.52858(8) 0.76000(13) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.3165 0.5235 0.7152 0.042 Uiso 1 1 calc R U . . .
C13 C 0.33127(17) 0.29370(8) 0.85673(12) 0.0316(3) Uani 1 1 d . . . . .
C14 C 0.1414(2) 0.33256(10) 0.94952(17) 0.0502(5) Uani 1 1 d . . . . .
H14 H 0.0644 0.3409 0.9894 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2136(2) 0.37339(9) 0.89782(15) 0.0407(4) Uani 1 1 d . . . . .
H15 H 0.1907 0.4137 0.8981 0.049 Uiso 1 1 calc R U . . .
C16 C 0.43870(17) 0.26183(7) 0.80500(12) 0.0300(3) Uani 1 1 d . . . . .
C17 C 0.6011(2) 0.19703(9) 0.72654(15) 0.0433(4) Uani 1 1 d . . . . .
H17 H 0.6560 0.1663 0.7015 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6240(2) 0.25494(9) 0.71020(15) 0.0412(4) Uani 1 1 d . . . . .
H18 H 0.6978 0.2687 0.6714 0.049 Uiso 1 1 calc R U . . .
Cl2 Cl 0.43726(5) 0.75359(2) 0.86860(4) 0.04116(10) Uani 1 1 d . . . . .
O5 O 0.4616(2) 0.80259(8) 0.80277(14) 0.0655(5) Uani 1 1 d . . . . .
O6 O 0.31030(18) 0.72535(9) 0.84224(15) 0.0713(5) Uani 1 1 d . . . . .
O7 O 0.5456(2) 0.71155(9) 0.85888(19) 0.0824(6) Uani 1 1 d . . . . .
O8 O 0.4327(2) 0.77381(9) 0.97093(13) 0.0768(6) Uani 1 1 d . . . . .
Cl1 Cl 0.02748(4) 0.47575(2) 0.24463(3) 0.03534(9) Uani 1 1 d . . . . .
O1 O -0.0186(2) 0.53229(7) 0.21212(15) 0.0669(5) Uani 1 1 d . . . . .
O2 O 0.16874(15) 0.47857(9) 0.27032(13) 0.0664(5) Uani 1 1 d . . . . .
O3 O -0.04612(17) 0.45745(10) 0.33255(15) 0.0759(6) Uani 1 1 d . . . . .
O4 O 0.0083(3) 0.43507(9) 0.16458(17) 0.1059(9) Uani 1 1 d . . . . .
O1M O -0.0839(2) 0.23528(12) 1.00925(15) 0.0859(7) Uani 1 1 d D . . . .
H1M H 0.0006 0.2394 1.0113 0.129 Uiso 1 1 calc R U . . .
C1M C -0.1251(3) 0.22148(11) 0.9105(2) 0.0650(6) Uani 1 1 d D . . . .
H1MA H -0.1215 0.2567 0.8688 0.098 Uiso 1 1 calc R U . . .
H1MB H -0.2182 0.2064 0.9111 0.098 Uiso 1 1 calc R U . . .
H1MC H -0.0643 0.1918 0.8830 0.098 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 N1 2.1709(14) . ?
Fe1 N2 2.1694(14) . ?
Fe1 N3 2.1562(15) . ?
Fe1 N4 2.2011(14) . ?
Fe1 N5 2.1415(15) . ?
Fe1 N6 2.1944(14) . ?
S1 C1 1.7091(16) . ?
S1 C2 1.7126(18) . ?
S2 C4 1.7082(16) . ?
S2 C5 1.707(2) . ?
S3 C7 1.7051(17) . ?
S3 C8 1.711(2) . ?
S4 C10 1.7109(17) . ?
S4 C11 1.710(2) . ?
S5 C13 1.7018(17) . ?
S5 C14 1.703(2) . ?
S6 C16 1.7030(17) . ?
S6 C17 1.709(2) . ?
N1 C1 1.321(2) . ?
N1 C3 1.379(2) . ?
N2 C4 1.317(2) . ?
N2 C6 1.376(2) . ?
N3 C7 1.321(2) . ?
N3 C9 1.372(2) . ?
N4 C10 1.318(2) . ?
N4 C12 1.374(2) . ?
N5 C13 1.320(2) . ?
N5 C15 1.374(2) . ?
N6 C16 1.319(2) . ?
N6 C18 1.379(2) . ?
C1 C4 1.450(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.355(3) . ?
C3 H3 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.350(3) . ?
C6 H6 0.9400 . ?
C7 C10 1.450(2) . ?
C8 H8 0.9400 . ?
C8 C9 1.350(3) . ?
C9 H9 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.354(3) . ?
C12 H12 0.9400 . ?
C13 C16 1.448(2) . ?
C14 H14 0.9400 . ?
C14 C15 1.351(3) . ?
C15 H15 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.348(3) . ?
C18 H18 0.9400 . ?
Cl2 O5 1.4304(17) . ?
Cl2 O6 1.4334(17) . ?
Cl2 O7 1.4292(19) . ?
Cl2 O8 1.4263(18) . ?
Cl1 O1 1.4221(15) . ?
Cl1 O2 1.4169(16) . ?
Cl1 O3 1.4308(16) . ?
Cl1 O4 1.4125(19) . ?
O1M H1M 0.8300 . ?
O1M C1M 1.394(3) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M H1MC 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 87.96(5) . . ?
N1 Fe1 N6 104.13(5) . . ?
N2 Fe1 N1 77.10(5) . . ?
N2 Fe1 N4 95.81(5) . . ?
N2 Fe1 N6 87.41(5) . . ?
N3 Fe1 N1 160.01(6) . . ?
N3 Fe1 N2 92.53(5) . . ?
N3 Fe1 N4 75.99(5) . . ?
N3 Fe1 N6 92.25(5) . . ?
N5 Fe1 N1 96.48(5) . . ?
N5 Fe1 N2 161.63(5) . . ?
N5 Fe1 N3 98.25(6) . . ?
N5 Fe1 N4 101.19(5) . . ?
N5 Fe1 N6 77.39(5) . . ?
N6 Fe1 N4 167.90(5) . . ?
C1 S1 C2 89.57(8) . . ?
C5 S2 C4 89.64(9) . . ?
C7 S3 C8 89.61(9) . . ?
C11 S4 C10 89.47(9) . . ?
C13 S5 C14 89.48(10) . . ?
C16 S6 C17 89.46(9) . . ?
C1 N1 Fe1 112.88(11) . . ?
C1 N1 C3 110.44(14) . . ?
C3 N1 Fe1 135.79(11) . . ?
C4 N2 Fe1 112.85(11) . . ?
C4 N2 C6 110.62(14) . . ?
C6 N2 Fe1 135.25(12) . . ?
C7 N3 Fe1 114.09(11) . . ?
C7 N3 C9 110.96(15) . . ?
C9 N3 Fe1 134.90(13) . . ?
C10 N4 Fe1 112.62(11) . . ?
C10 N4 C12 110.53(14) . . ?
C12 N4 Fe1 136.37(12) . . ?
C13 N5 Fe1 113.32(11) . . ?
C13 N5 C15 110.20(15) . . ?
C15 N5 Fe1 136.28(13) . . ?
C16 N6 Fe1 111.96(11) . . ?
C16 N6 C18 110.15(15) . . ?
C18 N6 Fe1 137.81(13) . . ?
N1 C1 S1 114.63(12) . . ?
N1 C1 C4 117.99(14) . . ?
C4 C1 S1 127.35(12) . . ?
S1 C2 H2 124.8 . . ?
C3 C2 S1 110.46(13) . . ?
C3 C2 H2 124.8 . . ?
N1 C3 H3 122.5 . . ?
C2 C3 N1 114.90(15) . . ?
C2 C3 H3 122.5 . . ?
N2 C4 S2 114.35(12) . . ?
N2 C4 C1 118.29(14) . . ?
C1 C4 S2 127.34(12) . . ?
S2 C5 H5 124.7 . . ?
C6 C5 S2 110.52(14) . . ?
C6 C5 H5 124.7 . . ?
N2 C6 H6 122.6 . . ?
C5 C6 N2 114.86(16) . . ?
C5 C6 H6 122.6 . . ?
N3 C7 S3 114.15(13) . . ?
N3 C7 C10 117.85(15) . . ?
C10 C7 S3 127.82(13) . . ?
S3 C8 H8 124.7 . . ?
C9 C8 S3 110.61(14) . . ?
C9 C8 H8 124.7 . . ?
N3 C9 H9 122.7 . . ?
C8 C9 N3 114.64(18) . . ?
C8 C9 H9 122.7 . . ?
N4 C10 S4 114.55(12) . . ?
N4 C10 C7 117.84(15) . . ?
C7 C10 S4 127.53(13) . . ?
S4 C11 H11 124.8 . . ?
C12 C11 S4 110.46(14) . . ?
C12 C11 H11 124.8 . . ?
N4 C12 H12 122.5 . . ?
C11 C12 N4 114.99(17) . . ?
C11 C12 H12 122.5 . . ?
N5 C13 S5 114.78(13) . . ?
N5 C13 C16 118.80(15) . . ?
C16 C13 S5 126.41(13) . . ?
S5 C14 H14 124.6 . . ?
C15 C14 S5 110.75(15) . . ?
C15 C14 H14 124.6 . . ?
N5 C15 H15 122.6 . . ?
C14 C15 N5 114.79(17) . . ?
C14 C15 H15 122.6 . . ?
N6 C16 S6 114.86(12) . . ?
N6 C16 C13 118.27(15) . . ?
C13 C16 S6 126.85(13) . . ?
S6 C17 H17 124.7 . . ?
C18 C17 S6 110.64(14) . . ?
C18 C17 H17 124.7 . . ?
N6 C18 H18 122.6 . . ?
C17 C18 N6 114.88(17) . . ?
C17 C18 H18 122.6 . . ?
O5 Cl2 O6 110.30(11) . . ?
O7 Cl2 O5 109.62(13) . . ?
O7 Cl2 O6 108.57(13) . . ?
O8 Cl2 O5 109.38(12) . . ?
O8 Cl2 O6 109.76(13) . . ?
O8 Cl2 O7 109.19(15) . . ?
O1 Cl1 O3 110.24(12) . . ?
O2 Cl1 O1 109.58(12) . . ?
O2 Cl1 O3 108.25(10) . . ?
O4 Cl1 O1 108.85(13) . . ?
O4 Cl1 O2 109.25(16) . . ?
O4 Cl1 O3 110.65(16) . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 S1 -170.53(7) . . . . ?
Fe1 N1 C1 C4 7.67(18) . . . . ?
Fe1 N1 C3 C2 167.34(13) . . . . ?
Fe1 N2 C4 S2 -169.57(7) . . . . ?
Fe1 N2 C4 C1 8.81(18) . . . . ?
Fe1 N2 C6 C5 165.67(14) . . . . ?
Fe1 N3 C7 S3 -176.12(7) . . . . ?
Fe1 N3 C7 C10 8.37(19) . . . . ?
Fe1 N3 C9 C8 176.45(14) . . . . ?
Fe1 N4 C10 S4 172.56(7) . . . . ?
Fe1 N4 C10 C7 -10.38(18) . . . . ?
Fe1 N4 C12 C11 -170.57(13) . . . . ?
Fe1 N5 C13 S5 175.11(8) . . . . ?
Fe1 N5 C13 C16 -5.6(2) . . . . ?
Fe1 N5 C15 C14 -173.69(15) . . . . ?
Fe1 N6 C16 S6 176.34(8) . . . . ?
Fe1 N6 C16 C13 -2.28(19) . . . . ?
Fe1 N6 C18 C17 -176.01(14) . . . . ?
S1 C1 C4 S2 -15.4(2) . . . . ?
S1 C1 C4 N2 166.41(12) . . . . ?
S1 C2 C3 N1 0.6(2) . . . . ?
S2 C5 C6 N2 0.4(2) . . . . ?
S3 C7 C10 S4 3.4(2) . . . . ?
S3 C7 C10 N4 -173.21(12) . . . . ?
S3 C8 C9 N3 -0.6(2) . . . . ?
S4 C11 C12 N4 -0.1(2) . . . . ?
S5 C13 C16 S6 6.3(2) . . . . ?
S5 C13 C16 N6 -175.31(13) . . . . ?
S5 C14 C15 N5 -0.3(2) . . . . ?
S6 C17 C18 N6 0.4(2) . . . . ?
N1 C1 C4 S2 166.62(12) . . . . ?
N1 C1 C4 N2 -11.5(2) . . . . ?
N3 C7 C10 S4 178.23(13) . . . . ?
N3 C7 C10 N4 1.6(2) . . . . ?
N5 C13 C16 S6 -172.94(13) . . . . ?
N5 C13 C16 N6 5.5(2) . . . . ?
C1 S1 C2 C3 -0.30(15) . . . . ?
C1 N1 C3 C2 -0.7(2) . . . . ?
C2 S1 C1 N1 -0.08(13) . . . . ?
C2 S1 C1 C4 -178.07(15) . . . . ?
C3 N1 C1 S1 0.43(18) . . . . ?
C3 N1 C1 C4 178.62(14) . . . . ?
C4 S2 C5 C6 -0.58(15) . . . . ?
C4 N2 C6 C5 0.0(2) . . . . ?
C5 S2 C4 N2 0.62(13) . . . . ?
C5 S2 C4 C1 -177.58(15) . . . . ?
C6 N2 C4 S2 -0.48(18) . . . . ?
C6 N2 C4 C1 177.90(14) . . . . ?
C7 S3 C8 C9 1.23(16) . . . . ?
C7 N3 C9 C8 -0.7(2) . . . . ?
C8 S3 C7 N3 -1.69(14) . . . . ?
C8 S3 C7 C10 173.28(16) . . . . ?
C9 N3 C7 S3 1.66(19) . . . . ?
C9 N3 C7 C10 -173.85(15) . . . . ?
C10 S4 C11 C12 -0.32(14) . . . . ?
C10 N4 C12 C11 0.6(2) . . . . ?
C11 S4 C10 N4 0.70(13) . . . . ?
C11 S4 C10 C7 -176.04(15) . . . . ?
C12 N4 C10 S4 -0.85(18) . . . . ?
C12 N4 C10 C7 176.21(14) . . . . ?
C13 S5 C14 C15 -0.03(18) . . . . ?
C13 N5 C15 C14 0.5(2) . . . . ?
C14 S5 C13 N5 0.33(15) . . . . ?
C14 S5 C13 C16 -178.89(17) . . . . ?
C15 N5 C13 S5 -0.53(19) . . . . ?
C15 N5 C13 C16 178.76(15) . . . . ?
C16 S6 C17 C18 -0.82(16) . . . . ?
C16 N6 C18 C17 0.4(2) . . . . ?
C17 S6 C16 N6 1.11(14) . . . . ?
C17 S6 C16 C13 179.59(16) . . . . ?
C18 N6 C16 S6 -1.06(19) . . . . ?
C18 N6 C16 C13 -179.68(15) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_str3-100K
_database_code_depnum_ccdc_archive 'CCDC 2325295'
loop_
_audit_author_name
_audit_author_address
'Michael Shatruk'
;Florida State University
United States of America
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Fe N9 S3, 2(Cl O4), 2(C6 H5 N3 S)'
_chemical_formula_sum            'C30 H25 Cl2 Fe N15 O8 S5'
_chemical_formula_weight         1010.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC34H34Cl2O8S6N6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.8075(6)
_cell_length_b                   15.1011(3)
_cell_length_c                   44.5307(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11974.9(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    16016
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      31.0030
_cell_measurement_theta_min      3.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 20 7 0.0807
-15 9 -15 0.0932
-3 -21 -5 0.0579
13 10 15 0.1179
12 -14 12 0.1687
-19 5 -9 0.1241
7 20 0 0.0739
-4 -21 2 0.0574
-5 -14 18 0.0658
-15 13 8 0.1105
7 12 -19 0.0780
14 0 -18 0.1373
1 -5 24 0.0604
2 0 -25 0.0447
-5 8 23 0.0794
-7 18 -9 0.0959
-1 2 -1 0.0959

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.117
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
4.4352 19.8822 6.9470 -0.1687 -0.7042 0.6897
-14.5651 8.6670 -14.7365 0.1496 0.6213 0.7692
-2.8801 -20.5311 -5.3434 0.1512 0.6316 -0.7604
13.0226 10.4112 15.1592 -0.2330 -0.9708 0.0573
12.3914 -13.8552 11.8293 -0.0919 -0.3803 -0.9203
-18.7941 5.0643 -9.0963 -0.1402 0.7586 0.6363
6.7498 20.0863 0.0269 0.1257 -0.6760 0.7261
-3.5430 -20.8890 1.5162 -0.1016 0.5455 -0.8319
-4.5367 -14.3408 17.6598 -0.6954 0.1665 -0.6991
-15.0103 13.3134 7.5888 -0.6421 0.1547 0.7509
7.0581 12.0029 -18.8496 0.8005 -0.1918 0.5678
14.4538 0.0519 -18.0776 0.9697 -0.2329 -0.0740
0.7996 -5.3566 24.2008 -0.8103 -0.3360 -0.4802
1.5345 0.0105 -24.9565 0.9009 0.3733 0.2213
-4.6924 7.7049 22.6306 -0.9084 -0.3761 0.1826
-7.2554 18.2993 -9.3185 0.1195 0.0503 0.9916
-0.6655 1.9969 -0.9968 0.0153 0.0004 0.1058

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            170932
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  35.08   0.38   38.99    --    4.78 -94.00-113.00  116
  2  ω    -34.00   1.34   0.38   38.99    --   -5.09 -94.00-113.00   93
  3  ω    -35.00  -4.98   0.38   38.99    --   -5.09  94.00  -2.00   79
  4  ω    -25.00  26.30   0.38   38.99    --    4.78 -77.00   0.00  135
  5  ω     -7.00  33.28   0.38   38.99    --    4.78 -99.00-180.00  106
  6  ω     -7.00  18.08   0.38   38.99    --    4.78 -99.00 120.00   66
  7  ω    -53.00  19.20   0.38   38.99    --    4.78 -57.00 120.00  190
  8  ω    -14.00  26.28   0.38   38.99    --    4.78 -77.00  30.00  106
  9  ω    -25.00  15.28   0.38   38.99    --   -5.09 -77.00 -60.00  106
 10  ω     -7.00  26.06   0.38   38.99    --   -5.09 -99.00  90.00   87
 11  ω    -23.00   5.12   0.38   38.99    --   -5.09 -77.00 -30.00   74
 12  ω    -52.00  -7.92   0.38   38.99    --   -5.09 -57.00  60.00  116
 13  ω    -27.00  10.24   0.38   38.99    --   -5.09  77.00-180.00   98
 14  ω    -28.00   5.06   0.38   38.99    --   -5.09  77.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237718000
_diffrn_orient_matrix_UB_12      -0.0016833000
_diffrn_orient_matrix_UB_13      -0.0346386000
_diffrn_orient_matrix_UB_21      -0.0376526000
_diffrn_orient_matrix_UB_22      -0.0209813000
_diffrn_orient_matrix_UB_23      -0.0172833000
_diffrn_orient_matrix_UB_31      -0.0176993000
_diffrn_orient_matrix_UB_32      0.0421077000
_diffrn_orient_matrix_UB_33      -0.0099375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                21568
_reflns_number_total             24344
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.657
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.263
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         24344
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.1494
_refine_ls_restrained_S_all      1.853
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4148
_refine_ls_wR_factor_ref         0.4222
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44(5)
 0.56(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Shared sites
{N9, C13A}
{C13, N9A}
{N18, C18A}
{C31, N31A}
{N27, C27A}
{C49, N49A}
4. Restrained distances
 C16-C17
 1.38 with sigma of 0.01
 C18-C17
 1.38 with sigma of 0.01
 C14-C17A
 1.38 with sigma of 0.01
 C15-C17A
 1.38 with sigma of 0.01
 C34-C35
 1.38 with sigma of 0.01
 C36-C35
 1.38 with sigma of 0.01
 C32-C35A
 1.38 with sigma of 0.01
 C33-C35A
 1.38 with sigma of 0.01
 C50-C53
 1.38 with sigma of 0.01
 C51-C53
 1.38 with sigma of 0.01
 C52-C53A
 1.38 with sigma of 0.01
 C54-C53A
 1.38 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(S3) = Uanis(S3A) = Uanis(C17) = Uanis(C17A)
Uanis(S6) = Uanis(S6A) = Uanis(C35) = Uanis(C35A)
Uanis(S9) = Uanis(S9A) = Uanis(C53) = Uanis(C53A)
Uiso(N9) = Uiso(C13A)
Uiso(C13) = Uiso(N9A)
Uiso(N18) = Uiso(C18A)
Uiso(C31) = Uiso(N31A)
Uiso(N27) = Uiso(C27A)
Uiso(C49) = Uiso(N49A)
6. Others
 Sof(S6A)=Sof(N31A)=Sof(H31A)=Sof(C18A)=Sof(H18C)=Sof(H32A)=Sof(C35A)=
 Sof(H35A)=Sof(H36A)=1-FVAR(1)
 Sof(S6)=Sof(N18)=Sof(H18B)=Sof(C31)=Sof(H31)=Sof(H32)=Sof(C35)=Sof(H35)=
 Sof(H36)=FVAR(1)
 Sof(S3A)=Sof(N9A)=Sof(H9A)=Sof(C13A)=Sof(H13A)=Sof(H14A)=Sof(C17A)=Sof(H17A)=
 Sof(H18A)=1-FVAR(2)
 Sof(S3)=Sof(N9)=Sof(H9)=Sof(C13)=Sof(H13)=Sof(H14)=Sof(C17)=Sof(H17)=Sof(H18)=
 FVAR(2)
 Sof(S9A)=Sof(N49A)=Sof(H49A)=Sof(C27A)=Sof(H27A)=Sof(H50A)=Sof(C53A)=
 Sof(H53A)=Sof(H54A)=1-FVAR(3)
 Sof(S9)=Sof(N27)=Sof(H27)=Sof(C49)=Sof(H49)=Sof(H50)=Sof(C53)=Sof(H53)=
 Sof(H54)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), N9A(H9A), N12(H12A), N15(H15), N18(H18B), N21(H21),
 N24(H24A), N27(H27), N30(H30A), N31A(H31A), N33(H33), N36(H36B), N39(H39),
 N42(H42A), N45(H45), N49A(H49A), C1(H1), C2(H2), C5(H5), C6(H6A), C7(H7),
 C8(H8), C11(H11), C12(H12), C13(H13), C13A(H13A), C14(H14), C14(H14A),
 C17(H17), C17A(H17A), C18(H18A), C18(H18), C18A(H18C), C19(H19), C20(H20),
 C23(H23), C24(H24), C25(H25), C26(H26), C27A(H27A), C29(H29), C30(H30),
 C31(H31), C32(H32A), C32(H32), C35(H35), C35A(H35A), C36(H36A), C36(H36),
 C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48),
  C49(H49), C50(H50A), C50(H50), C53(H53), C53A(H53A), C54(H54), C54(H54A),
 C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
  C67(H67), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74), C77(H77),
 C78(H78), C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C89(H89),
  C90(H90)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22242(15) 0.22575(12) 0.42476(5) 0.0213(5) Uani 1 1 d . . . . .
Fe2 Fe 0.29420(18) 0.22885(18) 0.09129(6) 0.0383(7) Uani 1 1 d . . . . .
Fe3 Fe 0.25780(11) 0.74235(12) 0.25804(6) 0.0201(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3598(3) 0.7311(3) 0.47349(11) 0.0440(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0985(2) 0.7331(2) 0.37641(8) 0.0224(7) Uani 1 1 d . . . . .
Cl3 Cl 0.0938(2) 0.2288(3) 0.30804(10) 0.0314(9) Uani 1 1 d . . . . .
Cl4 Cl 0.4238(3) 0.2262(3) 0.20869(11) 0.0446(11) Uani 1 1 d . . . . .
Cl5 Cl 0.4158(3) 0.7359(3) 0.14040(9) 0.0328(9) Uani 1 1 d . . . . .
Cl6 Cl 0.1387(3) 0.7249(3) 0.04225(10) 0.0391(11) Uani 1 1 d . . . . .
S1 S 0.0069(3) 0.2836(3) 0.46798(9) 0.0281(9) Uani 1 1 d . . . . .
S2 S 0.4381(3) 0.2833(2) 0.38109(9) 0.0257(8) Uani 1 1 d . . . . .
S3 S 0.1473(6) -0.0405(5) 0.4000(2) 0.0289(12) Uani 0.486(11) 1 d . . P A 1
S3A S 0.2992(6) -0.0385(5) 0.4505(2) 0.0289(12) Uani 0.514(11) 1 d . . P A 2
S4 S 0.5116(3) 0.2818(3) 0.04751(12) 0.0446(12) Uani 1 1 d . . . . .
S5 S 0.0797(3) 0.2854(3) 0.13586(12) 0.0404(11) Uani 1 1 d . . . . .
S6 S 0.3686(8) -0.0331(6) 0.1165(3) 0.0524(19) Uani 0.551(13) 1 d . . P B 1
S6A S 0.2123(9) -0.0365(8) 0.0683(3) 0.0524(19) Uani 0.449(13) 1 d . . P B 2
S7 S 0.0428(2) 0.7851(3) 0.21189(9) 0.0249(8) Uani 1 1 d . . . . .
S8 S 0.4728(2) 0.7860(2) 0.30395(9) 0.0235(8) Uani 1 1 d . . . . .
S9 S 0.1830(5) 0.4755(5) 0.2818(2) 0.0263(11) Uani 0.538(11) 1 d . . P C 1
S9A S 0.3340(5) 0.4731(6) 0.2364(2) 0.0263(11) Uani 0.462(11) 1 d . . P C 2
S10 S 0.0330(5) 0.4419(5) 0.53350(18) 0.077(2) Uani 1 1 d . . . . .
S11 S 0.4285(3) 0.9373(4) 0.36962(14) 0.0561(14) Uani 1 1 d . . . . .
S12 S 0.4156(4) 0.4451(4) 0.31661(13) 0.0529(14) Uani 1 1 d . . . . .
S13 S 0.1042(5) 0.4436(5) 0.19906(18) 0.075(2) Uani 1 1 d . . . . .
S14 S 0.5875(4) 0.5614(4) 0.14730(16) 0.0638(16) Uani 1 1 d . . . . .
S15 S 0.4724(5) 0.4386(5) -0.01960(17) 0.079(2) Uani 1 1 d . . . . .
O1 O 0.3687(19) 0.7975(19) 0.4948(6) 0.122(9) Uiso 1 1 d . . . . .
O2 O 0.3595(11) 0.6385(11) 0.4806(4) 0.063(4) Uiso 1 1 d . . . . .
O3 O 0.4194(13) 0.7508(13) 0.4534(5) 0.078(6) Uiso 1 1 d . . . . .
O4 O 0.2897(9) 0.7484(9) 0.4575(3) 0.050(3) Uiso 1 1 d . . . . .
O5 O 0.1683(9) 0.7504(9) 0.3929(3) 0.044(3) Uiso 1 1 d . . . . .
O6 O 0.0367(9) 0.7540(9) 0.3961(3) 0.047(3) Uiso 1 1 d . . . . .
O7 O 0.0952(9) 0.6447(10) 0.3686(4) 0.056(4) Uiso 1 1 d . . . . .
O8 O 0.1060(10) 0.7742(10) 0.3473(4) 0.054(4) Uiso 1 1 d . . . . .
O9 O 0.0560(12) 0.2441(11) 0.3362(4) 0.066(5) Uiso 1 1 d . . . . .
O10 O 0.1646(11) 0.1794(12) 0.3138(4) 0.070(5) Uiso 1 1 d . . . . .
O11 O 0.0506(14) 0.1599(15) 0.2944(5) 0.096(7) Uiso 1 1 d . . . . .
O12 O 0.1025(13) 0.2936(13) 0.2905(5) 0.082(6) Uiso 1 1 d . . . . .
O13 O 0.4783(19) 0.163(2) 0.2236(7) 0.131(10) Uiso 1 1 d . . . . .
O14 O 0.3608(16) 0.1942(17) 0.2058(6) 0.103(7) Uiso 1 1 d . . . . .
O15 O 0.4589(13) 0.2541(13) 0.1810(5) 0.076(5) Uiso 1 1 d . . . . .
O16 O 0.4243(18) 0.2784(17) 0.2322(6) 0.111(8) Uiso 1 1 d . . . . .
O17 O 0.4212(10) 0.6431(11) 0.1480(4) 0.058(4) Uiso 1 1 d . . . . .
O18 O 0.4135(15) 0.7879(15) 0.1662(5) 0.091(7) Uiso 1 1 d . . . . .
O19 O 0.4853(13) 0.7616(13) 0.1251(5) 0.077(5) Uiso 1 1 d . . . . .
O20 O 0.3511(8) 0.7507(8) 0.1221(3) 0.034(3) Uiso 1 1 d . . . . .
O21 O 0.0803(14) 0.7470(13) 0.0672(5) 0.081(6) Uiso 1 1 d . . . . .
O22 O 0.1235(19) 0.6367(18) 0.0409(6) 0.124(9) Uiso 1 1 d . . . . .
O23 O 0.1259(13) 0.7622(12) 0.0136(4) 0.074(5) Uiso 1 1 d . . . . .
O24 O 0.209(2) 0.7528(18) 0.0541(7) 0.123(10) Uiso 1 1 d . . . . .
N1 N 0.1373(8) 0.2301(8) 0.4527(3) 0.022(3) Uiso 1 1 d . . . . .
N2 N 0.1620(8) 0.3175(9) 0.4039(3) 0.027(3) Uiso 1 1 d . . . . .
N3 N 0.1660(8) 0.3716(8) 0.3805(3) 0.025(3) Uiso 1 1 d . . . . .
H3 H 0.202021 0.372230 0.367678 0.030 Uiso 1 1 calc R U . . .
N4 N 0.3079(7) 0.2285(8) 0.3967(3) 0.020(2) Uiso 1 1 d . . . . .
N5 N 0.2847(7) 0.3176(7) 0.4441(3) 0.018(2) Uiso 1 1 d . . . . .
N6 N 0.2802(7) 0.3696(8) 0.4680(3) 0.022(2) Uiso 1 1 d . . . . .
H6 H 0.245733 0.366884 0.481523 0.026 Uiso 1 1 calc R U . . .
N7 N 0.1747(8) 0.1274(9) 0.4029(3) 0.028(3) Uiso 1 1 d . . . . .
N8 N 0.2698(7) 0.1238(8) 0.4457(3) 0.021(2) Uiso 1 1 d . . . . .
N9 N 0.3293(9) 0.1154(10) 0.4664(3) 0.028(3) Uiso 0.486(11) 1 d . . P A 1
H9 H 0.350182 0.159450 0.475311 0.034 Uiso 0.486(11) 1 calc R U P A 1
N9A N 0.1159(9) 0.1172(10) 0.3833(3) 0.030(3) Uiso 0.514(11) 1 d . . P A 2
H9A H 0.091782 0.160823 0.375547 0.036 Uiso 0.514(11) 1 calc R U P A 2
N10 N 0.3784(10) 0.2360(10) 0.0611(4) 0.037(3) Uiso 1 1 d . . . . .
N11 N 0.3578(9) 0.3188(10) 0.1107(3) 0.034(3) Uiso 1 1 d . . . . .
N12 N 0.3549(10) 0.3699(11) 0.1352(4) 0.044(4) Uiso 1 1 d . . . . .
H12A H 0.318300 0.369995 0.147833 0.052 Uiso 1 1 calc R U . . .
N13 N 0.2119(8) 0.2332(9) 0.1206(3) 0.027(3) Uiso 1 1 d . . . . .
N14 N 0.2356(10) 0.3238(11) 0.0726(4) 0.042(4) Uiso 1 1 d . . . . .
N15 N 0.2384(9) 0.3797(10) 0.0486(3) 0.037(3) Uiso 1 1 d . . . . .
H15 H 0.274591 0.382131 0.035876 0.044 Uiso 1 1 calc R U . . .
N16 N 0.3407(9) 0.1265(10) 0.1109(4) 0.038(3) Uiso 1 1 d . . . . .
N17 N 0.2435(10) 0.1316(11) 0.0703(4) 0.044(4) Uiso 1 1 d . . . . .
N18 N 0.1868(12) 0.1243(13) 0.0501(5) 0.050(4) Uiso 0.551(13) 1 d . . P B 1
H18B H 0.165713 0.168386 0.041309 0.060 Uiso 0.551(13) 1 calc R U P B 1
N19 N 0.1736(8) 0.7447(9) 0.2269(3) 0.029(3) Uiso 1 1 d . . . . .
N20 N 0.1895(6) 0.8302(7) 0.2761(2) 0.016(2) Uiso 1 1 d . . . . .
N21 N 0.1924(8) 0.8887(8) 0.2993(3) 0.027(3) Uiso 1 1 d . . . . .
H21 H 0.229360 0.891793 0.311648 0.032 Uiso 1 1 calc R U . . .
N22 N 0.3409(8) 0.7442(8) 0.2873(3) 0.023(3) Uiso 1 1 d . . . . .
N23 N 0.3241(8) 0.8371(8) 0.2391(3) 0.026(3) Uiso 1 1 d . . . . .
N24 N 0.3245(8) 0.8910(9) 0.2158(3) 0.031(3) Uiso 1 1 d . . . . .
H24A H 0.289830 0.894225 0.202354 0.037 Uiso 1 1 calc R U . . .
N25 N 0.3080(8) 0.6445(9) 0.2369(3) 0.025(3) Uiso 1 1 d . . . . .
N26 N 0.2081(7) 0.6396(8) 0.2784(3) 0.024(3) Uiso 1 1 d . . . . .
N27 N 0.1518(8) 0.6337(9) 0.2983(3) 0.023(3) Uiso 0.538(11) 1 d . . P C 1
H27 H 0.131851 0.678128 0.307340 0.027 Uiso 0.538(11) 1 calc R U P C 1
N28 N 0.1575(9) 0.3889(11) 0.5101(4) 0.039(3) Uiso 1 1 d . . . . .
N29 N 0.1642(7) 0.5465(7) 0.4673(2) 0.016(2) Uiso 1 1 d . . . . .
N30 N 0.1211(11) 0.6136(11) 0.4481(4) 0.048(4) Uiso 1 1 d . . . . .
H30A H 0.139395 0.651450 0.435686 0.058 Uiso 1 1 calc R U . . .
N31 N 0.3021(8) 0.9026(9) 0.3439(3) 0.026(3) Uiso 1 1 d . . . . .
N31A N 0.4010(11) 0.1201(12) 0.1314(4) 0.044(4) Uiso 0.449(13) 1 d . . P B 2
H31A H 0.422847 0.164135 0.139954 0.053 Uiso 0.449(13) 1 calc R U P B 2
N32 N 0.3230(5) 1.0493(6) 0.2986(2) 0.0060(18) Uiso 1 1 d . . . . .
N33 N 0.3876(13) 1.1098(13) 0.2808(5) 0.060(5) Uiso 1 1 d . . . . .
H33 H 0.378427 1.146437 0.266462 0.072 Uiso 1 1 calc R U . . .
N34 N 0.2901(9) 0.3915(9) 0.3396(3) 0.034(3) Uiso 1 1 d . . . . .
N35 N 0.2727(6) 0.5510(7) 0.3811(2) 0.011(2) Uiso 1 1 d . . . . .
N36 N 0.3215(11) 0.6198(11) 0.4002(4) 0.045(4) Uiso 1 1 d . . . . .
H36B H 0.302401 0.660685 0.411252 0.054 Uiso 1 1 calc R U . . .
N37 N 0.2322(9) 0.3882(10) 0.1766(3) 0.037(3) Uiso 1 1 d . . . . .
N38 N 0.2473(9) 0.5521(9) 0.1365(3) 0.033(3) Uiso 1 1 d . . . . .
N39 N 0.1997(15) 0.6121(15) 0.1143(6) 0.075(6) Uiso 1 1 d . . . . .
H39 H 0.219747 0.642677 0.100151 0.090 Uiso 1 1 calc R U . . .
N40 N 0.7102(9) 0.5984(10) 0.1726(3) 0.033(3) Uiso 1 1 d . . . . .
N41 N 0.6952(6) 0.4469(7) 0.2177(2) 0.010(2) Uiso 1 1 d . . . . .
N42 N 0.6361(11) 0.3879(12) 0.2356(4) 0.053(4) Uiso 1 1 d . . . . .
H42A H 0.648237 0.350845 0.249408 0.063 Uiso 1 1 calc R U . . .
N43 N 0.3483(9) 0.3939(10) 0.0059(3) 0.033(3) Uiso 1 1 d . . . . .
N44 N 0.3689(8) 0.5438(9) 0.0512(3) 0.029(3) Uiso 1 1 d . . . . .
N45 N 0.4085(14) 0.6085(14) 0.0679(5) 0.068(6) Uiso 1 1 d . . . . .
H45 H 0.387877 0.645276 0.080136 0.081 Uiso 1 1 calc R U . . .
N49A N 0.3649(8) 0.6352(9) 0.2172(3) 0.024(3) Uiso 0.462(11) 1 d . . P C 2
H49A H 0.385390 0.679101 0.207964 0.029 Uiso 0.462(11) 1 calc R U P C 2
C1 C 0.1169(9) 0.1800(10) 0.4789(3) 0.025(3) Uiso 1 1 d . . . . .
H1 H 0.147315 0.137018 0.487661 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0503(10) 0.2021(11) 0.4890(4) 0.032(4) Uiso 1 1 d . . . . .
H2 H 0.028465 0.176469 0.505903 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0812(8) 0.2860(9) 0.4447(3) 0.018(3) Uiso 1 1 d . . . . .
C4 C 0.0969(9) 0.3386(10) 0.4189(3) 0.026(3) Uiso 1 1 d . . . . .
C5 C 0.0578(9) 0.4073(10) 0.4039(3) 0.028(3) Uiso 1 1 d . . . . .
H5 H 0.012186 0.433538 0.408778 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1059(10) 0.4252(11) 0.3798(4) 0.030(3) Uiso 1 1 d . . . . .
H6A H 0.097337 0.468320 0.365237 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3283(8) 0.1808(10) 0.3716(3) 0.023(3) Uiso 1 1 d . . . . .
H7 H 0.296955 0.138680 0.362927 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3964(10) 0.1995(11) 0.3605(4) 0.031(4) Uiso 1 1 d . . . . .
H8 H 0.418195 0.171428 0.344076 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3614(8) 0.2878(9) 0.4033(3) 0.017(3) Uiso 1 1 d . . . . .
C10 C 0.3480(8) 0.3404(9) 0.4307(3) 0.020(3) Uiso 1 1 d . . . . .
C11 C 0.3845(11) 0.4098(11) 0.4450(4) 0.036(4) Uiso 1 1 d . . . . .
H11 H 0.429732 0.436366 0.439738 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3399(11) 0.4296(12) 0.4679(4) 0.039(4) Uiso 1 1 d . . . . .
H12 H 0.347204 0.475519 0.481521 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1159(9) 0.1172(10) 0.3833(3) 0.030(3) Uiso 0.486(11) 1 d . . P A 1
H13 H 0.089818 0.164377 0.374913 0.036 Uiso 0.486(11) 1 calc R U P A 1
C13A C 0.3293(9) 0.1154(10) 0.4664(3) 0.028(3) Uiso 0.514(11) 1 d . . P A 2
H13A H 0.351886 0.163032 0.476040 0.034 Uiso 0.514(11) 1 calc R U P A 2
C14 C 0.1003(11) 0.0339(12) 0.3777(4) 0.039(4) Uiso 1 1 d D . . . .
H14 H 0.066543 0.016635 0.362898 0.047 Uiso 0.486(11) 1 calc R U P A 1
H14A H 0.066932 0.011683 0.363530 0.047 Uiso 0.514(11) 1 calc R U P A 2
C15 C 0.1915(8) 0.0439(9) 0.4137(3) 0.021(3) Uiso 1 1 d D . . . .
C16 C 0.2529(8) 0.0429(10) 0.4352(3) 0.024(3) Uiso 1 1 d D . . . .
C17 C 0.301(2) -0.0120(16) 0.4510(9) 0.0289(12) Uani 0.486(11) 1 d D . P A 1
H17 H 0.300914 -0.073142 0.448460 0.035 Uiso 0.486(11) 1 calc R U P A 1
C17A C 0.144(2) -0.0132(16) 0.3975(8) 0.0289(12) Uani 0.514(11) 1 d D . P A 2
H17A H 0.142868 -0.074348 0.399830 0.035 Uiso 0.514(11) 1 calc R U P A 2
C18 C 0.3498(9) 0.0288(10) 0.4705(4) 0.030(3) Uiso 1 1 d D . . . .
H18A H 0.388220 0.010702 0.483209 0.036 Uiso 0.514(11) 1 calc R U P A 2
H18 H 0.386309 0.004602 0.482939 0.036 Uiso 0.486(11) 1 calc R U P A 1
C18A C 0.1868(12) 0.1243(13) 0.0501(5) 0.050(4) Uiso 0.449(13) 1 d . . P B 2
H18C H 0.163993 0.171977 0.040591 0.060 Uiso 0.449(13) 1 calc R U P B 2
C19 C 0.3962(12) 0.1867(14) 0.0374(5) 0.045(5) Uiso 1 1 d . . . . .
H19 H 0.364069 0.144867 0.029068 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4649(11) 0.2034(13) 0.0269(4) 0.039(4) Uiso 1 1 d . . . . .
H20 H 0.485200 0.175546 0.010150 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4345(12) 0.2882(13) 0.0695(4) 0.041(4) Uiso 1 1 d . . . . .
C22 C 0.4200(10) 0.3375(11) 0.0983(4) 0.032(4) Uiso 1 1 d . . . . .
C23 C 0.4593(14) 0.4044(15) 0.1124(5) 0.054(5) Uiso 1 1 d . . . . .
H23 H 0.503708 0.432080 0.106619 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4144(13) 0.4193(14) 0.1375(5) 0.047(5) Uiso 1 1 d . . . . .
H24 H 0.425211 0.457841 0.153213 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1932(13) 0.1845(14) 0.1454(5) 0.048(5) Uiso 1 1 d . . . . .
H25 H 0.225085 0.143105 0.154171 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1221(12) 0.2033(13) 0.1560(5) 0.042(4) Uiso 1 1 d . . . . .
H26 H 0.099912 0.174595 0.172252 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1598(12) 0.2866(13) 0.1133(5) 0.042(4) Uiso 1 1 d . . . . .
C27A C 0.1518(8) 0.6337(9) 0.2983(3) 0.023(3) Uiso 0.462(11) 1 d . . P C 2
H27A H 0.130227 0.681742 0.308079 0.027 Uiso 0.462(11) 1 calc R U P C 2
C28 C 0.1728(11) 0.3423(12) 0.0872(4) 0.038(4) Uiso 1 1 d . . . . .
C29 C 0.1322(12) 0.4156(13) 0.0741(4) 0.043(4) Uiso 1 1 d . . . . .
H29 H 0.089402 0.444919 0.080731 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1775(14) 0.4299(15) 0.0479(6) 0.055(5) Uiso 1 1 d . . . . .
H30 H 0.165704 0.468976 0.032426 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4010(11) 0.1201(12) 0.1314(4) 0.044(4) Uiso 0.551(13) 1 d . . P B 1
H31 H 0.424622 0.167719 0.140654 0.053 Uiso 0.551(13) 1 calc R U P B 1
C32 C 0.4195(11) 0.0328(12) 0.1354(4) 0.037(4) Uiso 1 1 d D . . . .
H32A H 0.457698 0.007734 0.146766 0.044 Uiso 0.449(13) 1 calc R U P B 2
H32 H 0.458013 0.013992 0.147922 0.044 Uiso 0.551(13) 1 calc R U P B 1
C33 C 0.3193(13) 0.0489(14) 0.1019(5) 0.049(5) Uiso 1 1 d D . . . .
C34 C 0.2623(12) 0.0502(13) 0.0794(5) 0.043(4) Uiso 1 1 d D . . . .
C35 C 0.218(2) -0.0072(18) 0.0630(9) 0.0524(19) Uani 0.551(13) 1 d D . P B 1
H35 H 0.220592 -0.068653 0.063345 0.063 Uiso 0.551(13) 1 calc R U P B 1
C35A C 0.366(3) -0.008(2) 0.1178(14) 0.0524(19) Uani 0.449(13) 1 d D . P B 2
H35A H 0.360887 -0.068903 0.116790 0.063 Uiso 0.449(13) 1 calc R U P B 2
C36 C 0.1687(13) 0.0423(14) 0.0459(5) 0.053(5) Uiso 1 1 d D . . . .
H36A H 0.133609 0.026154 0.031418 0.063 Uiso 0.449(13) 1 calc R U P B 2
H36 H 0.130186 0.020960 0.033772 0.063 Uiso 0.551(13) 1 calc R U P B 1
C37 C 0.1597(10) 0.6965(11) 0.2032(4) 0.030(3) Uiso 1 1 d . . . . .
H37 H 0.194254 0.656626 0.195288 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0913(9) 0.7094(10) 0.1913(4) 0.027(3) Uiso 1 1 d . . . . .
H38 H 0.073101 0.681020 0.174202 0.032 Uiso 1 1 calc R U . . .
C39 C 0.1183(8) 0.7945(8) 0.2339(3) 0.016(3) Uiso 1 1 d . . . . .
C40 C 0.1239(8) 0.8479(9) 0.2628(3) 0.018(3) Uiso 1 1 d . . . . .
C41 C 0.0875(9) 0.9199(10) 0.2756(3) 0.022(3) Uiso 1 1 d . . . . .
H41 H 0.043972 0.948106 0.269143 0.027 Uiso 1 1 calc R U . . .
C42 C 0.1328(9) 0.9399(10) 0.3007(3) 0.024(3) Uiso 1 1 d . . . . .
H42 H 0.122368 0.981480 0.315575 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3572(8) 0.6936(9) 0.3136(3) 0.019(3) Uiso 1 1 d . . . . .
H43 H 0.323298 0.654008 0.322146 0.023 Uiso 1 1 calc R U . . .
C44 C 0.4231(9) 0.7081(10) 0.3245(4) 0.027(3) Uiso 1 1 d . . . . .
H44 H 0.441983 0.679819 0.341444 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3999(8) 0.7969(9) 0.2804(3) 0.021(3) Uiso 1 1 d . . . . .
C46 C 0.3889(8) 0.8503(9) 0.2550(3) 0.023(3) Uiso 1 1 d . . . . .
C47 C 0.4317(10) 0.9147(11) 0.2409(4) 0.029(3) Uiso 1 1 d . . . . .
H47 H 0.478608 0.936272 0.246472 0.035 Uiso 1 1 calc R U . . .
C48 C 0.3870(10) 0.9398(11) 0.2162(4) 0.032(4) Uiso 1 1 d . . . . .
H48 H 0.399216 0.983544 0.202350 0.039 Uiso 1 1 calc R U . . .
C49 C 0.3649(8) 0.6352(9) 0.2172(3) 0.024(3) Uiso 0.538(11) 1 d . . P C 1
H49 H 0.387056 0.682673 0.207216 0.029 Uiso 0.538(11) 1 calc R U P C 1
C50 C 0.3866(10) 0.5502(11) 0.2132(4) 0.032(3) Uiso 1 1 d D . . . .
H50A H 0.424380 0.532979 0.200038 0.039 Uiso 0.462(11) 1 calc R U P C 2
H50 H 0.425746 0.528638 0.201489 0.039 Uiso 0.538(11) 1 calc R U P C 1
C51 C 0.2901(10) 0.5609(10) 0.2465(4) 0.029(3) Uiso 1 1 d D . . . .
C52 C 0.2294(10) 0.5611(11) 0.2689(4) 0.030(3) Uiso 1 1 d D . . . .
C53 C 0.3365(15) 0.5027(15) 0.2308(7) 0.0263(11) Uani 0.538(11) 1 d D . P C 1
H53 H 0.334214 0.441254 0.231922 0.032 Uiso 0.538(11) 1 calc R U P C 1
C53A C 0.179(2) 0.5031(17) 0.2829(9) 0.0263(11) Uani 0.462(11) 1 d D . P C 2
H53A H 0.179197 0.442286 0.279595 0.032 Uiso 0.462(11) 1 calc R U P C 2
C54 C 0.1297(10) 0.5444(12) 0.3023(4) 0.037(4) Uiso 1 1 d D . . . .
H54 H 0.090629 0.526280 0.314663 0.045 Uiso 0.538(11) 1 calc R U P C 1
H54A H 0.092490 0.520436 0.314436 0.045 Uiso 0.462(11) 1 calc R U P C 2
C55 C 0.1512(9) 0.3343(10) 0.5350(3) 0.025(3) Uiso 1 1 d . . . . .
H55 H 0.186873 0.292735 0.540875 0.030 Uiso 1 1 calc R U . . .
C56 C 0.0848(13) 0.3504(14) 0.5498(5) 0.050(5) Uiso 1 1 d . . . . .
H56 H 0.068302 0.317989 0.566270 0.060 Uiso 1 1 calc R U . . .
C57 C 0.1050(11) 0.4419(12) 0.5090(4) 0.035(4) Uiso 1 1 d . . . . .
C58 C 0.0949(10) 0.5113(11) 0.4842(4) 0.032(4) Uiso 1 1 d . . . . .
C59 C 0.0310(12) 0.5394(12) 0.4778(4) 0.040(4) Uiso 1 1 d . . . . .
H59 H -0.014682 0.523115 0.486248 0.048 Uiso 1 1 calc R U . . .
C60 C 0.0436(14) 0.5998(15) 0.4554(5) 0.054(5) Uiso 1 1 d . . . . .
H60 H 0.004870 0.629486 0.445661 0.065 Uiso 1 1 calc R U . . .
C61 C 0.3071(9) 0.8458(10) 0.3686(4) 0.027(3) Uiso 1 1 d . . . . .
H61 H 0.270672 0.803666 0.373114 0.033 Uiso 1 1 calc R U . . .
C62 C 0.3701(9) 0.8577(10) 0.3854(4) 0.028(3) Uiso 1 1 d . . . . .
H62 H 0.380581 0.827216 0.403077 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3657(9) 0.9486(11) 0.3417(4) 0.028(3) Uiso 1 1 d . . . . .
C64 C 0.3825(10) 1.0144(11) 0.3184(4) 0.032(4) Uiso 1 1 d . . . . .
C65 C 0.4503(11) 1.0367(12) 0.3133(4) 0.036(4) Uiso 1 1 d . . . . .
H65 H 0.491333 1.014642 0.323817 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4550(13) 1.0930(14) 0.2920(5) 0.051(5) Uiso 1 1 d . . . . .
H66 H 0.499470 1.118591 0.285332 0.061 Uiso 1 1 calc R U . . .
C67 C 0.3045(9) 0.3406(11) 0.3155(4) 0.028(3) Uiso 1 1 d . . . . .
H67 H 0.272121 0.295601 0.309541 0.033 Uiso 1 1 calc R U . . .
C68 C 0.3686(9) 0.3584(10) 0.3002(4) 0.027(3) Uiso 1 1 d . . . . .
H68 H 0.384750 0.328011 0.283218 0.033 Uiso 1 1 calc R U . . .
C69 C 0.3486(11) 0.4492(12) 0.3419(4) 0.035(4) Uiso 1 1 d . . . . .
C70 C 0.3459(11) 0.5118(12) 0.3654(4) 0.035(4) Uiso 1 1 d . . . . .
C71 C 0.4137(9) 0.5458(9) 0.3764(3) 0.023(3) Uiso 1 1 d . . . . .
H71 H 0.462031 0.529705 0.370752 0.028 Uiso 1 1 calc R U . . .
C72 C 0.3936(10) 0.6071(11) 0.3971(4) 0.030(3) Uiso 1 1 d . . . . .
H72 H 0.428873 0.638097 0.408418 0.036 Uiso 1 1 calc R U . . .
C73 C 0.2189(12) 0.3350(13) 0.2008(4) 0.041(4) Uiso 1 1 d . . . . .
H73 H 0.251952 0.290857 0.206981 0.049 Uiso 1 1 calc R U . . .
C74 C 0.1544(12) 0.3517(13) 0.2150(5) 0.044(4) Uiso 1 1 d . . . . .
H74 H 0.137199 0.319261 0.231313 0.053 Uiso 1 1 calc R U . . .
C75 C 0.1778(14) 0.4428(14) 0.1741(5) 0.050(5) Uiso 1 1 d . . . . .
C76 C 0.1706(12) 0.5180(14) 0.1499(5) 0.046(5) Uiso 1 1 d . . . . .
C77 C 0.1092(12) 0.5451(13) 0.1435(4) 0.042(4) Uiso 1 1 d . . . . .
H77 H 0.063009 0.528690 0.151529 0.050 Uiso 1 1 calc R U . . .
C78 C 0.1251(11) 0.6112(12) 0.1195(4) 0.035(4) Uiso 1 1 d . . . . .
H78 H 0.089628 0.646072 0.109774 0.042 Uiso 1 1 calc R U . . .
C79 C 0.7124(9) 0.6481(10) 0.1471(3) 0.024(3) Uiso 1 1 d . . . . .
H79 H 0.753730 0.681895 0.141448 0.029 Uiso 1 1 calc R U . . .
C80 C 0.6494(11) 0.6437(12) 0.1309(4) 0.035(4) Uiso 1 1 d . . . . .
H80 H 0.638904 0.677341 0.113936 0.043 Uiso 1 1 calc R U . . .
C81 C 0.6499(11) 0.5517(12) 0.1727(4) 0.037(4) Uiso 1 1 d . . . . .
C82 C 0.6367(10) 0.4901(11) 0.1975(4) 0.032(4) Uiso 1 1 d . . . . .
C83 C 0.5669(9) 0.4596(10) 0.2053(4) 0.028(3) Uiso 1 1 d . . . . .
H83 H 0.521519 0.476505 0.196700 0.033 Uiso 1 1 calc R U . . .
C84 C 0.5760(9) 0.4003(10) 0.2279(3) 0.028(3) Uiso 1 1 d . . . . .
H84 H 0.535475 0.371443 0.236720 0.033 Uiso 1 1 calc R U . . .
C85 C 0.3550(11) 0.3454(12) -0.0200(4) 0.037(4) Uiso 1 1 d . . . . .
H85 H 0.317623 0.306544 -0.026303 0.044 Uiso 1 1 calc R U . . .
C86 C 0.4176(11) 0.3570(12) -0.0355(4) 0.039(4) Uiso 1 1 d . . . . .
H86 H 0.430308 0.325413 -0.052648 0.047 Uiso 1 1 calc R U . . .
C87 C 0.4110(13) 0.4446(15) 0.0082(5) 0.050(5) Uiso 1 1 d . . . . .
C88 C 0.4264(14) 0.5049(15) 0.0318(5) 0.051(5) Uiso 1 1 d . . . . .
C89 C 0.4831(17) 0.5468(17) 0.0409(6) 0.067(7) Uiso 1 1 d . . . . .
H89 H 0.530328 0.537231 0.032649 0.081 Uiso 1 1 calc R U . . .
C90 C 0.4727(14) 0.6053(15) 0.0629(5) 0.054(5) Uiso 1 1 d . . . . .
H90 H 0.509964 0.637843 0.072532 0.065 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 N1 1.962(13) . ?
Fe1 N2 1.985(14) . ?
Fe1 N4 1.969(13) . ?
Fe1 N5 1.975(12) . ?
Fe1 N7 1.968(14) . ?
Fe1 N8 1.988(12) . ?
Fe2 N10 2.016(17) . ?
Fe2 N11 1.969(15) . ?
Fe2 N13 1.964(15) . ?
Fe2 N14 1.959(17) . ?
Fe2 N16 1.959(16) . ?
Fe2 N17 1.962(17) . ?
Fe3 N19 2.042(15) . ?
Fe3 N20 1.971(11) . ?
Fe3 N22 1.970(14) . ?
Fe3 N23 2.039(13) . ?
Fe3 N25 1.967(13) . ?
Fe3 N26 2.002(13) . ?
Cl1 O1 1.39(3) . ?
Cl1 O2 1.433(17) . ?
Cl1 O3 1.42(2) . ?
Cl1 O4 1.460(17) . ?
Cl2 O5 1.467(16) . ?
Cl2 O6 1.442(16) . ?
Cl2 O7 1.382(16) . ?
Cl2 O8 1.442(16) . ?
Cl3 O9 1.443(19) . ?
Cl3 O10 1.49(2) . ?
Cl3 O11 1.43(2) . ?
Cl3 O12 1.26(2) . ?
Cl4 O13 1.52(3) . ?
Cl4 O14 1.23(3) . ?
Cl4 O15 1.44(2) . ?
Cl4 O16 1.31(3) . ?
Cl5 O17 1.444(17) . ?
Cl5 O18 1.39(2) . ?
Cl5 O19 1.46(2) . ?
Cl5 O20 1.429(14) . ?
Cl6 O21 1.56(2) . ?
Cl6 O22 1.36(3) . ?
Cl6 O23 1.41(2) . ?
Cl6 O24 1.43(4) . ?
S1 C2 1.729(18) . ?
S1 C3 1.681(15) . ?
S2 C8 1.730(17) . ?
S2 C9 1.688(14) . ?
S3 C14 1.718(18) . ?
S3 C15 1.616(16) . ?
S3A C16 1.629(16) . ?
S3A C18 1.624(18) . ?
S4 C20 1.71(2) . ?
S4 C21 1.69(2) . ?
S5 C26 1.71(2) . ?
S5 C27 1.74(2) . ?
S6 C32 1.59(2) . ?
S6 C33 1.65(2) . ?
S6A C34 1.66(2) . ?
S6A C36 1.74(2) . ?
S7 C38 1.703(16) . ?
S7 C39 1.670(14) . ?
S8 C44 1.733(17) . ?
S8 C45 1.676(15) . ?
S9 C52 1.639(18) . ?
S9 C54 1.677(19) . ?
S9A C50 1.815(17) . ?
S9A C51 1.603(18) . ?
S10 C56 1.81(2) . ?
S10 C57 1.68(2) . ?
S11 C62 1.738(17) . ?
S11 C63 1.681(17) . ?
S12 C68 1.718(17) . ?
S12 C69 1.642(19) . ?
S13 C74 1.80(2) . ?
S13 C75 1.72(2) . ?
S14 C80 1.81(2) . ?
S14 C81 1.59(2) . ?
S15 C86 1.72(2) . ?
S15 C87 1.65(2) . ?
N1 C1 1.438(19) . ?
N1 C3 1.356(19) . ?
N2 N3 1.325(18) . ?
N2 C4 1.37(2) . ?
N3 H3 0.8600 . ?
N3 C6 1.34(2) . ?
N4 C7 1.380(19) . ?
N4 C9 1.341(19) . ?
N5 N6 1.325(16) . ?
N5 C10 1.321(19) . ?
N6 H6 0.8600 . ?
N6 C12 1.40(2) . ?
N7 N9A 1.37(2) . ?
N7 C13 1.37(2) . ?
N7 C15 1.38(2) . ?
N8 N9 1.408(19) . ?
N8 C13A 1.408(19) . ?
N8 C16 1.342(19) . ?
N9 H9 0.8600 . ?
N9 C18 1.37(2) . ?
N9A H9A 0.8600 . ?
N9A C14 1.31(2) . ?
N10 C19 1.33(3) . ?
N10 C21 1.33(3) . ?
N11 N12 1.34(2) . ?
N11 C22 1.27(2) . ?
N12 H12A 0.8600 . ?
N12 C24 1.30(3) . ?
N13 C25 1.37(3) . ?
N13 C27 1.27(3) . ?
N14 N15 1.36(2) . ?
N14 C28 1.32(3) . ?
N15 H15 0.8600 . ?
N15 C30 1.32(3) . ?
N16 N31A 1.41(2) . ?
N16 C31 1.41(2) . ?
N16 C33 1.30(3) . ?
N17 N18 1.35(3) . ?
N17 C18A 1.35(3) . ?
N17 C34 1.34(3) . ?
N18 H18B 0.8600 . ?
N18 C36 1.29(3) . ?
N19 C37 1.31(2) . ?
N19 C39 1.28(2) . ?
N20 N21 1.359(17) . ?
N20 C40 1.336(18) . ?
N21 H21 0.8600 . ?
N21 C42 1.32(2) . ?
N22 C43 1.430(19) . ?
N22 C45 1.35(2) . ?
N23 N24 1.319(19) . ?
N23 C46 1.37(2) . ?
N24 H24A 0.8600 . ?
N24 C48 1.34(2) . ?
N25 N49A 1.35(2) . ?
N25 C49 1.35(2) . ?
N25 C51 1.37(2) . ?
N26 N27 1.341(19) . ?
N26 C27A 1.341(19) . ?
N26 C52 1.31(2) . ?
N27 H27 0.8600 . ?
N27 C54 1.42(2) . ?
N28 C55 1.39(2) . ?
N28 C57 1.23(2) . ?
N29 N30 1.53(2) . ?
N29 C58 1.54(2) . ?
N30 H30A 0.8600 . ?
N30 C60 1.43(3) . ?
N31 C61 1.40(2) . ?
N31 C63 1.33(2) . ?
N31A H31A 0.8600 . ?
N31A C32 1.37(3) . ?
N32 N33 1.67(2) . ?
N32 C64 1.47(2) . ?
N33 H33 0.8600 . ?
N33 C66 1.33(3) . ?
N34 C67 1.35(2) . ?
N34 C69 1.36(2) . ?
N35 N36 1.60(2) . ?
N35 C70 1.59(2) . ?
N36 H36B 0.8600 . ?
N36 C72 1.30(3) . ?
N37 C73 1.37(2) . ?
N37 C75 1.28(3) . ?
N38 N39 1.59(3) . ?
N38 C76 1.58(3) . ?
N39 H39 0.8600 . ?
N39 C78 1.35(3) . ?
N40 C79 1.36(2) . ?
N40 C81 1.28(2) . ?
N41 N42 1.59(2) . ?
N41 C82 1.522(19) . ?
N42 H42A 0.8600 . ?
N42 C84 1.14(3) . ?
N43 C85 1.37(2) . ?
N43 C87 1.36(3) . ?
N44 N45 1.42(3) . ?
N44 C88 1.46(3) . ?
N45 H45 0.8600 . ?
N45 C90 1.17(3) . ?
N49A H49A 0.8600 . ?
N49A C50 1.35(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.31(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.42(2) . ?
C4 C5 1.42(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.40(2) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.34(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.474(19) . ?
C10 C11 1.39(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.33(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.31(2) . ?
C13A H13A 0.9300 . ?
C13A C18 1.37(2) . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C17A 1.377(14) . ?
C15 C16 1.452(19) . ?
C15 C17A 1.404(14) . ?
C16 C17 1.388(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(14) . ?
C17A H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C18 H18 0.9300 . ?
C18A H18C 0.9300 . ?
C18A C36 1.29(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.33(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.51(3) . ?
C22 C23 1.38(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.39(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.38(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.45(3) . ?
C27A H27A 0.9300 . ?
C27A C54 1.42(2) . ?
C28 C29 1.44(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.44(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.37(3) . ?
C32 H32A 0.9300 . ?
C32 H32 0.9300 . ?
C32 C35A 1.378(14) . ?
C33 C34 1.43(3) . ?
C33 C35A 1.384(14) . ?
C34 C35 1.384(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(14) . ?
C35A H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.34(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.520(19) . ?
C40 C41 1.39(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.41(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.29(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.40(2) . ?
C46 C47 1.38(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.41(2) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.35(2) . ?
C50 H50A 0.9300 . ?
C50 H50 0.9300 . ?
C50 C53 1.386(14) . ?
C51 C52 1.47(2) . ?
C51 C53 1.394(14) . ?
C52 C53A 1.400(14) . ?
C53 H53 0.9300 . ?
C53A H53A 0.9300 . ?
C53A C54 1.380(14) . ?
C54 H54 0.9300 . ?
C54 H54A 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.38(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.53(2) . ?
C58 C59 1.25(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.37(3) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.36(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.47(2) . ?
C64 C65 1.27(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.28(3) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.35(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.41(3) . ?
C70 C71 1.40(2) . ?
C71 H71 0.9300 . ?
C71 C72 1.36(2) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.33(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.57(3) . ?
C76 C77 1.20(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.49(3) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C79 C80 1.33(2) . ?
C80 H80 0.9300 . ?
C81 C82 1.46(2) . ?
C82 C83 1.37(2) . ?
C83 H83 0.9300 . ?
C83 C84 1.36(2) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.32(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.42(3) . ?
C88 C89 1.26(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.33(3) . ?
C90 H90 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
N1 Fe1 N2 81.6(5) . . ?
N1 Fe1 N5 97.7(5) . . ?
N1 Fe1 N8 93.2(5) . . ?
N2 Fe1 N5 91.1(5) . . ?
N2 Fe1 N8 171.9(6) . . ?
N4 Fe1 N1 176.9(5) . . ?
N4 Fe1 N2 96.2(5) . . ?
N4 Fe1 N5 80.1(5) . . ?
N4 Fe1 N7 92.1(5) . . ?
N4 Fe1 N8 89.2(5) . . ?
N5 Fe1 N8 95.8(5) . . ?
N7 Fe1 N1 90.3(6) . . ?
N7 Fe1 N2 93.6(6) . . ?
N7 Fe1 N5 171.3(6) . . ?
N7 Fe1 N8 80.2(5) . . ?
N11 Fe2 N10 80.1(6) . . ?
N13 Fe2 N10 175.0(6) . . ?
N13 Fe2 N11 96.6(6) . . ?
N14 Fe2 N10 94.2(7) . . ?
N14 Fe2 N11 89.3(7) . . ?
N14 Fe2 N13 82.0(6) . . ?
N14 Fe2 N16 172.8(7) . . ?
N14 Fe2 N17 95.7(7) . . ?
N16 Fe2 N10 91.5(7) . . ?
N16 Fe2 N11 96.0(7) . . ?
N16 Fe2 N13 92.6(6) . . ?
N17 Fe2 N10 93.7(7) . . ?
N17 Fe2 N11 172.3(7) . . ?
N17 Fe2 N13 89.9(7) . . ?
N17 Fe2 N16 79.4(7) . . ?
N19 Fe3 N23 97.6(6) . . ?
N20 Fe3 N19 79.1(5) . . ?
N20 Fe3 N22 100.7(5) . . ?
N20 Fe3 N23 93.1(4) . . ?
N20 Fe3 N26 93.7(5) . . ?
N22 Fe3 N19 177.7(5) . . ?
N22 Fe3 N23 80.2(5) . . ?
N22 Fe3 N26 92.6(5) . . ?
N25 Fe3 N19 91.3(6) . . ?
N25 Fe3 N20 168.9(5) . . ?
N25 Fe3 N22 89.1(5) . . ?
N25 Fe3 N23 93.8(5) . . ?
N25 Fe3 N26 80.5(5) . . ?
N26 Fe3 N19 89.7(5) . . ?
N26 Fe3 N23 170.8(5) . . ?
O1 Cl1 O2 123.5(14) . . ?
O1 Cl1 O3 101.2(16) . . ?
O1 Cl1 O4 107.5(15) . . ?
O2 Cl1 O4 106.2(10) . . ?
O3 Cl1 O2 110.3(12) . . ?
O3 Cl1 O4 107.1(11) . . ?
O6 Cl2 O5 107.7(8) . . ?
O6 Cl2 O8 121.5(9) . . ?
O7 Cl2 O5 109.5(9) . . ?
O7 Cl2 O6 109.5(9) . . ?
O7 Cl2 O8 101.1(9) . . ?
O8 Cl2 O5 107.1(9) . . ?
O9 Cl3 O10 108.9(11) . . ?
O9 Cl3 O11 103.6(13) . . ?
O11 Cl3 O10 99.4(12) . . ?
O12 Cl3 O9 118.1(12) . . ?
O12 Cl3 O10 113.1(13) . . ?
O12 Cl3 O11 111.6(14) . . ?
O14 Cl4 O13 112.4(18) . . ?
O14 Cl4 O15 114.8(16) . . ?
O14 Cl4 O16 109.2(19) . . ?
O15 Cl4 O13 106.3(16) . . ?
O16 Cl4 O13 91.4(17) . . ?
O16 Cl4 O15 120.2(15) . . ?
O17 Cl5 O19 108.0(11) . . ?
O18 Cl5 O17 110.9(12) . . ?
O18 Cl5 O19 105.0(13) . . ?
O18 Cl5 O20 111.1(12) . . ?
O20 Cl5 O17 109.8(9) . . ?
O20 Cl5 O19 112.0(10) . . ?
O22 Cl6 O21 96.3(15) . . ?
O22 Cl6 O23 108.5(14) . . ?
O22 Cl6 O24 118.7(18) . . ?
O23 Cl6 O21 116.8(13) . . ?
O24 Cl6 O21 105.2(15) . . ?
O24 Cl6 O23 110.9(16) . . ?
C3 S1 C2 90.0(8) . . ?
C9 S2 C8 89.6(8) . . ?
C15 S3 C14 86.6(9) . . ?
C16 S3A C18 92.2(9) . . ?
C21 S4 C20 87.4(10) . . ?
C26 S5 C27 87.1(10) . . ?
C32 S6 C33 92.4(11) . . ?
C34 S6A C36 82.6(12) . . ?
C39 S7 C38 88.1(7) . . ?
C45 S8 C44 90.1(8) . . ?
C52 S9 C54 89.2(9) . . ?
C51 S9A C50 83.2(9) . . ?
C57 S10 C56 82.7(10) . . ?
C63 S11 C62 88.4(8) . . ?
C69 S12 C68 88.0(9) . . ?
C75 S13 C74 82.6(11) . . ?
C81 S14 C80 85.7(10) . . ?
C87 S15 C86 88.3(11) . . ?
C1 N1 Fe1 133.8(10) . . ?
C3 N1 Fe1 115.0(10) . . ?
C3 N1 C1 110.9(12) . . ?
N3 N2 Fe1 140.2(11) . . ?
N3 N2 C4 106.5(13) . . ?
C4 N2 Fe1 113.1(10) . . ?
N2 N3 H3 124.8 . . ?
N2 N3 C6 110.4(13) . . ?
C6 N3 H3 124.8 . . ?
C7 N4 Fe1 135.0(10) . . ?
C9 N4 Fe1 115.2(9) . . ?
C9 N4 C7 109.8(12) . . ?
N6 N5 Fe1 137.1(10) . . ?
N6 N5 C10 105.2(12) . . ?
C10 N5 Fe1 117.7(10) . . ?
N5 N6 H6 125.2 . . ?
N5 N6 C12 109.5(13) . . ?
C12 N6 H6 125.2 . . ?
N9A N7 Fe1 136.8(11) . . ?
N9A N7 C15 106.5(13) . . ?
C13 N7 Fe1 136.8(11) . . ?
C13 N7 C15 106.5(13) . . ?
C15 N7 Fe1 115.1(10) . . ?
N9 N8 Fe1 134.0(10) . . ?
C13A N8 Fe1 134.0(10) . . ?
C16 N8 Fe1 116.5(10) . . ?
C16 N8 N9 108.4(12) . . ?
C16 N8 C13A 108.4(12) . . ?
N8 N9 H9 124.0 . . ?
C18 N9 N8 111.9(13) . . ?
C18 N9 H9 124.0 . . ?
N7 N9A H9A 123.5 . . ?
C14 N9A N7 113.0(15) . . ?
C14 N9A H9A 123.5 . . ?
C19 N10 Fe2 132.5(14) . . ?
C21 N10 Fe2 113.9(13) . . ?
C21 N10 C19 112.1(18) . . ?
N12 N11 Fe2 137.2(13) . . ?
C22 N11 Fe2 117.6(13) . . ?
C22 N11 N12 105.1(15) . . ?
N11 N12 H12A 124.4 . . ?
C24 N12 N11 111.3(18) . . ?
C24 N12 H12A 124.4 . . ?
C25 N13 Fe2 134.4(13) . . ?
C27 N13 Fe2 113.3(13) . . ?
C27 N13 C25 111.8(17) . . ?
N15 N14 Fe2 140.1(14) . . ?
C28 N14 Fe2 113.3(13) . . ?
C28 N14 N15 106.6(16) . . ?
N14 N15 H15 124.9 . . ?
C30 N15 N14 110.2(18) . . ?
C30 N15 H15 124.9 . . ?
N31A N16 Fe2 131.6(13) . . ?
C31 N16 Fe2 131.6(13) . . ?
C33 N16 Fe2 116.8(14) . . ?
C33 N16 N31A 111.2(17) . . ?
C33 N16 C31 111.2(17) . . ?
N18 N17 Fe2 136.0(14) . . ?
N18 N17 C34 108.3(17) . . ?
C18A N17 Fe2 136.0(14) . . ?
C18A N17 C34 108.3(17) . . ?
C34 N17 Fe2 115.3(14) . . ?
N17 N18 H18B 124.4 . . ?
C36 N18 N17 111.1(19) . . ?
C36 N18 H18B 124.4 . . ?
C37 N19 Fe3 132.7(12) . . ?
C39 N19 Fe3 114.3(11) . . ?
C39 N19 C37 112.3(15) . . ?
N21 N20 Fe3 136.3(10) . . ?
C40 N20 Fe3 119.6(9) . . ?
C40 N20 N21 103.9(11) . . ?
N20 N21 H21 123.5 . . ?
C42 N21 N20 112.9(13) . . ?
C42 N21 H21 123.5 . . ?
C43 N22 Fe3 133.4(10) . . ?
C45 N22 Fe3 116.3(10) . . ?
C45 N22 C43 110.0(12) . . ?
N24 N23 Fe3 139.6(11) . . ?
N24 N23 C46 108.3(13) . . ?
C46 N23 Fe3 112.1(10) . . ?
N23 N24 H24A 125.3 . . ?
N23 N24 C48 109.4(14) . . ?
C48 N24 H24A 125.3 . . ?
N49A N25 Fe3 137.0(11) . . ?
N49A N25 C51 106.4(13) . . ?
C49 N25 Fe3 137.0(11) . . ?
C49 N25 C51 106.4(13) . . ?
C51 N25 Fe3 116.0(10) . . ?
N27 N26 Fe3 132.9(10) . . ?
C27A N26 Fe3 132.9(10) . . ?
C52 N26 Fe3 115.2(11) . . ?
C52 N26 N27 111.6(13) . . ?
C52 N26 C27A 111.6(13) . . ?
N26 N27 H27 124.6 . . ?
N26 N27 C54 110.7(13) . . ?
C54 N27 H27 124.6 . . ?
C57 N28 C55 111.0(16) . . ?
N30 N29 C58 95.6(11) . . ?
N29 N30 H30A 127.4 . . ?
C60 N30 N29 105.1(16) . . ?
C60 N30 H30A 127.4 . . ?
C63 N31 C61 109.0(14) . . ?
N16 N31A H31A 125.3 . . ?
C32 N31A N16 109.4(16) . . ?
C32 N31A H31A 125.3 . . ?
C64 N32 N33 89.1(11) . . ?
N32 N33 H33 125.1 . . ?
C66 N33 N32 109.8(17) . . ?
C66 N33 H33 125.1 . . ?
C67 N34 C69 106.1(15) . . ?
C70 N35 N36 91.7(11) . . ?
N35 N36 H36B 123.7 . . ?
C72 N36 N35 112.6(15) . . ?
C72 N36 H36B 123.7 . . ?
C75 N37 C73 108.5(17) . . ?
N39 N38 C76 87.6(14) . . ?
N38 N39 H39 122.8 . . ?
C78 N39 N38 114(2) . . ?
C78 N39 H39 122.7 . . ?
C81 N40 C79 109.2(15) . . ?
C82 N41 N42 94.8(11) . . ?
N41 N42 H42A 123.8 . . ?
C84 N42 N41 112.3(17) . . ?
C84 N42 H42A 123.8 . . ?
C87 N43 C85 107.1(17) . . ?
N45 N44 C88 103.8(16) . . ?
N44 N45 H45 124.4 . . ?
C90 N45 N44 111(2) . . ?
C90 N45 H45 124.4 . . ?
N25 N49A H49A 123.3 . . ?
N25 N49A C50 113.4(14) . . ?
C50 N49A H49A 123.3 . . ?
N1 C1 H1 124.1 . . ?
C2 C1 N1 111.9(14) . . ?
C2 C1 H1 124.1 . . ?
S1 C2 H2 123.2 . . ?
C1 C2 S1 113.5(14) . . ?
C1 C2 H2 123.2 . . ?
N1 C3 S1 113.8(10) . . ?
N1 C3 C4 114.5(13) . . ?
C4 C3 S1 131.7(11) . . ?
N2 C4 C3 115.3(13) . . ?
N2 C4 C5 110.8(14) . . ?
C3 C4 C5 133.8(15) . . ?
C4 C5 H5 129.1 . . ?
C6 C5 C4 101.7(14) . . ?
C6 C5 H5 129.1 . . ?
N3 C6 C5 110.5(15) . . ?
N3 C6 H6A 124.7 . . ?
C5 C6 H6A 124.7 . . ?
N4 C7 H7 122.3 . . ?
C8 C7 N4 115.3(14) . . ?
C8 C7 H7 122.3 . . ?
S2 C8 H8 124.8 . . ?
C7 C8 S2 110.3(13) . . ?
C7 C8 H8 124.8 . . ?
N4 C9 S2 114.9(10) . . ?
N4 C9 C10 115.2(12) . . ?
C10 C9 S2 129.6(11) . . ?
N5 C10 C9 111.9(12) . . ?
N5 C10 C11 112.8(14) . . ?
C11 C10 C9 135.3(14) . . ?
C10 C11 H11 127.9 . . ?
C12 C11 C10 104.1(17) . . ?
C12 C11 H11 127.9 . . ?
N6 C12 H12 125.9 . . ?
C11 C12 N6 108.2(16) . . ?
C11 C12 H12 125.9 . . ?
N7 C13 H13 123.5 . . ?
C14 C13 N7 113.0(15) . . ?
C14 C13 H13 123.5 . . ?
N8 C13A H13A 124.0 . . ?
C18 C13A N8 111.9(13) . . ?
C18 C13A H13A 124.0 . . ?
S3 C14 H14 122.8 . . ?
N9A C14 H14A 127.7 . . ?
N9A C14 C17A 104.6(18) . . ?
C13 C14 S3 114.4(15) . . ?
C13 C14 H14 122.8 . . ?
C17A C14 H14A 127.7 . . ?
N7 C15 S3 118.9(12) . . ?
N7 C15 C16 113.6(13) . . ?
N7 C15 C17A 104.6(15) . . ?
C16 C15 S3 127.3(12) . . ?
C17A C15 C16 141.5(16) . . ?
N8 C16 S3A 115.3(12) . . ?
N8 C16 C15 112.9(13) . . ?
N8 C16 C17 103.2(16) . . ?
C15 C16 S3A 131.6(12) . . ?
C17 C16 C15 143.8(16) . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116(2) . . ?
C18 C17 H17 121.8 . . ?
C14 C17A C15 110.7(19) . . ?
C14 C17A H17A 124.7 . . ?
C15 C17A H17A 124.7 . . ?
S3A C18 H18A 124.0 . . ?
N9 C18 H18 129.9 . . ?
C13A C18 S3A 112.1(13) . . ?
C13A C18 H18A 124.0 . . ?
C17 C18 N9 100.2(17) . . ?
C17 C18 H18 129.9 . . ?
N17 C18A H18C 124.4 . . ?
C36 C18A N17 111.1(19) . . ?
C36 C18A H18C 124.4 . . ?
N10 C19 H19 123.5 . . ?
C20 C19 N10 113(2) . . ?
C20 C19 H19 123.5 . . ?
S4 C20 H20 123.6 . . ?
C19 C20 S4 112.8(16) . . ?
C19 C20 H20 123.6 . . ?
N10 C21 S4 114.6(15) . . ?
N10 C21 C22 113.8(18) . . ?
C22 C21 S4 131.4(16) . . ?
N11 C22 C21 114.3(17) . . ?
N11 C22 C23 114.1(18) . . ?
C23 C22 C21 131.4(18) . . ?
C22 C23 H23 129.5 . . ?
C22 C23 C24 101(2) . . ?
C24 C23 H23 129.5 . . ?
N12 C24 C23 108(2) . . ?
N12 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
N13 C25 H25 123.6 . . ?
N13 C25 C26 112.9(19) . . ?
C26 C25 H25 123.6 . . ?
S5 C26 H26 124.0 . . ?
C25 C26 S5 111.9(16) . . ?
C25 C26 H26 124.0 . . ?
N13 C27 S5 116.2(15) . . ?
N13 C27 C28 117.1(19) . . ?
C28 C27 S5 126.7(16) . . ?
N26 C27A H27A 124.6 . . ?
N26 C27A C54 110.7(13) . . ?
C54 C27A H27A 124.6 . . ?
N14 C28 C27 114.0(18) . . ?
N14 C28 C29 112.6(17) . . ?
C29 C28 C27 133.4(18) . . ?
C28 C29 H29 130.3 . . ?
C30 C29 C28 99.4(18) . . ?
C30 C29 H29 130.3 . . ?
N15 C30 C29 111(2) . . ?
N15 C30 H30 124.7 . . ?
C29 C30 H30 124.7 . . ?
N16 C31 H31 125.3 . . ?
C32 C31 N16 109.4(16) . . ?
C32 C31 H31 125.3 . . ?
S6 C32 H32 123.3 . . ?
N31A C32 H32A 129.6 . . ?
N31A C32 C35A 101(2) . . ?
C31 C32 S6 113.5(16) . . ?
C31 C32 H32 123.3 . . ?
C35A C32 H32A 129.6 . . ?
N16 C33 S6 113.5(17) . . ?
N16 C33 C34 114.4(18) . . ?
N16 C33 C35A 103(2) . . ?
C34 C33 S6 131.8(17) . . ?
C35A C33 C34 143(2) . . ?
N17 C34 S6A 120.0(17) . . ?
N17 C34 C33 113.9(17) . . ?
N17 C34 C35 106(2) . . ?
C33 C34 S6A 125.5(16) . . ?
C35 C34 C33 140(2) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 C34 108(2) . . ?
C36 C35 H35 125.8 . . ?
C32 C35A C33 116(3) . . ?
C32 C35A H35A 122.2 . . ?
C33 C35A H35A 122.2 . . ?
S6A C36 H36A 121.3 . . ?
N18 C36 C35 106(2) . . ?
N18 C36 H36 126.9 . . ?
C18A C36 S6A 117.4(19) . . ?
C18A C36 H36A 121.3 . . ?
C35 C36 H36 126.9 . . ?
N19 C37 H37 122.9 . . ?
N19 C37 C38 114.3(16) . . ?
C38 C37 H37 122.9 . . ?
S7 C38 H38 125.0 . . ?
C37 C38 S7 110.1(13) . . ?
C37 C38 H38 125.0 . . ?
N19 C39 S7 115.2(11) . . ?
N19 C39 C40 117.8(13) . . ?
C40 C39 S7 126.5(10) . . ?
N20 C40 C39 109.0(11) . . ?
N20 C40 C41 112.5(13) . . ?
C41 C40 C39 137.0(13) . . ?
C40 C41 H41 128.5 . . ?
C40 C41 C42 103.1(13) . . ?
C42 C41 H41 128.5 . . ?
N21 C42 C41 107.1(13) . . ?
N21 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
N22 C43 H43 123.1 . . ?
C44 C43 N22 113.7(14) . . ?
C44 C43 H43 123.1 . . ?
S8 C44 H44 123.8 . . ?
C43 C44 S8 112.5(13) . . ?
C43 C44 H44 123.8 . . ?
N22 C45 S8 113.8(11) . . ?
N22 C45 C46 114.4(13) . . ?
C46 C45 S8 131.8(12) . . ?
N23 C46 C45 116.8(13) . . ?
N23 C46 C47 109.4(13) . . ?
C47 C46 C45 133.8(15) . . ?
C46 C47 H47 128.3 . . ?
C46 C47 C48 103.4(15) . . ?
C48 C47 H47 128.3 . . ?
N24 C48 C47 109.5(15) . . ?
N24 C48 H48 125.2 . . ?
C47 C48 H48 125.2 . . ?
N25 C49 H49 123.3 . . ?
N25 C49 C50 113.4(14) . . ?
C50 C49 H49 123.3 . . ?
S9A C50 H50A 123.6 . . ?
N49A C50 S9A 112.8(13) . . ?
N49A C50 H50A 123.6 . . ?
C49 C50 H50 128.2 . . ?
C49 C50 C53 103.6(17) . . ?
C53 C50 H50 128.2 . . ?
N25 C51 S9A 124.1(13) . . ?
N25 C51 C52 112.3(14) . . ?
N25 C51 C53 106.7(16) . . ?
C52 C51 S9A 123.5(14) . . ?
C53 C51 C52 141.1(17) . . ?
N26 C52 S9 117.0(13) . . ?
N26 C52 C51 115.6(15) . . ?
N26 C52 C53A 103.7(17) . . ?
C51 C52 S9 127.3(14) . . ?
C53A C52 C51 140.4(17) . . ?
C50 C53 C51 109.8(19) . . ?
C50 C53 H53 125.1 . . ?
C51 C53 H53 125.1 . . ?
C52 C53A H53A 123.1 . . ?
C54 C53A C52 114(2) . . ?
C54 C53A H53A 123.1 . . ?
S9 C54 H54 124.3 . . ?
N27 C54 S9 111.5(13) . . ?
N27 C54 H54 124.3 . . ?
C27A C54 H54A 130.0 . . ?
C53A C54 C27A 100.1(18) . . ?
C53A C54 H54A 130.0 . . ?
N28 C55 H55 124.9 . . ?
N28 C55 C56 110.3(16) . . ?
C56 C55 H55 124.9 . . ?
S10 C56 H56 123.8 . . ?
C55 C56 S10 112.4(16) . . ?
C55 C56 H56 123.8 . . ?
N28 C57 S10 123.5(15) . . ?
N28 C57 C58 124.2(17) . . ?
C58 C57 S10 112.2(13) . . ?
C57 C58 N29 119.6(14) . . ?
C59 C58 N29 120.2(16) . . ?
C59 C58 C57 120.2(17) . . ?
C58 C59 H59 128.0 . . ?
C58 C59 C60 104(2) . . ?
C60 C59 H59 128.0 . . ?
N30 C60 H60 122.6 . . ?
C59 C60 N30 115(2) . . ?
C59 C60 H60 122.6 . . ?
N31 C61 H61 123.1 . . ?
C62 C61 N31 113.8(15) . . ?
C62 C61 H61 123.1 . . ?
S11 C62 H62 124.4 . . ?
C61 C62 S11 111.2(13) . . ?
C61 C62 H62 124.4 . . ?
N31 C63 S11 117.3(12) . . ?
N31 C63 C64 125.3(15) . . ?
C64 C63 S11 117.1(13) . . ?
C63 C64 N32 121.1(15) . . ?
C65 C64 N32 118.8(16) . . ?
C65 C64 C63 119.8(17) . . ?
C64 C65 H65 124.1 . . ?
C64 C65 C66 112(2) . . ?
C66 C65 H65 124.1 . . ?
N33 C66 H66 124.8 . . ?
C65 C66 N33 110(2) . . ?
C65 C66 H66 124.8 . . ?
N34 C67 H67 121.7 . . ?
C68 C67 N34 116.6(15) . . ?
C68 C67 H67 121.7 . . ?
S12 C68 H68 124.8 . . ?
C67 C68 S12 110.4(13) . . ?
C67 C68 H68 124.8 . . ?
N34 C69 S12 118.8(14) . . ?
N34 C69 C70 117.2(17) . . ?
C70 C69 S12 123.9(15) . . ?
C69 C70 N35 127.0(16) . . ?
C71 C70 N35 114.5(14) . . ?
C71 C70 C69 118.5(17) . . ?
C70 C71 H71 127.4 . . ?
C72 C71 C70 105.3(15) . . ?
C72 C71 H71 127.4 . . ?
N36 C72 C71 115.5(16) . . ?
N36 C72 H72 122.3 . . ?
C71 C72 H72 122.3 . . ?
N37 C73 H73 122.9 . . ?
C74 C73 N37 114.2(18) . . ?
C74 C73 H73 122.9 . . ?
S13 C74 H74 123.5 . . ?
C73 C74 S13 112.9(16) . . ?
C73 C74 H74 123.5 . . ?
N37 C75 S13 121.7(17) . . ?
N37 C75 C76 126(2) . . ?
C76 C75 S13 112.1(16) . . ?
C75 C76 N38 115.1(17) . . ?
C77 C76 N38 126(2) . . ?
C77 C76 C75 119(2) . . ?
C76 C77 H77 128.5 . . ?
C76 C77 C78 103(2) . . ?
C78 C77 H77 128.5 . . ?
N39 C78 C77 108.5(19) . . ?
N39 C78 H78 125.7 . . ?
C77 C78 H78 125.7 . . ?
N40 C79 H79 123.3 . . ?
C80 C79 N40 113.4(15) . . ?
C80 C79 H79 123.3 . . ?
S14 C80 H80 125.4 . . ?
C79 C80 S14 109.2(13) . . ?
C79 C80 H80 125.4 . . ?
N40 C81 S14 122.1(15) . . ?
N40 C81 C82 119.0(17) . . ?
C82 C81 S14 118.9(15) . . ?
C81 C82 N41 127.4(15) . . ?
C83 C82 N41 109.1(14) . . ?
C83 C82 C81 123.4(16) . . ?
C82 C83 H83 126.3 . . ?
C84 C83 C82 107.5(15) . . ?
C84 C83 H83 126.3 . . ?
N42 C84 C83 116.3(18) . . ?
N42 C84 H84 121.9 . . ?
C83 C84 H84 121.9 . . ?
N43 C85 H85 122.0 . . ?
C86 C85 N43 116.1(17) . . ?
C86 C85 H85 122.0 . . ?
S15 C86 H86 124.5 . . ?
C85 C86 S15 111.1(15) . . ?
C85 C86 H86 124.5 . . ?
N43 C87 S15 117.2(16) . . ?
N43 C87 C88 125(2) . . ?
C88 C87 S15 117.5(18) . . ?
N44 C88 C87 124(2) . . ?
C89 C88 N44 100(2) . . ?
C89 C88 C87 136(3) . . ?
C88 C89 H89 121.3 . . ?
C88 C89 C90 117(3) . . ?
C90 C89 H89 121.3 . . ?
N45 C90 C89 108(3) . . ?
N45 C90 H90 126.2 . . ?
C89 C90 H90 126.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -174.5(12) . . . . ?
Fe1 N1 C3 S1 176.6(7) . . . . ?
Fe1 N1 C3 C4 -6.0(16) . . . . ?
Fe1 N2 N3 C6 -174.7(13) . . . . ?
Fe1 N2 C4 C3 -5.6(17) . . . . ?
Fe1 N2 C4 C5 177.1(10) . . . . ?
Fe1 N4 C7 C8 -173.9(12) . . . . ?
Fe1 N4 C9 S2 174.5(6) . . . . ?
Fe1 N4 C9 C10 0.8(15) . . . . ?
Fe1 N5 N6 C12 -173.0(12) . . . . ?
Fe1 N5 C10 C9 -2.2(15) . . . . ?
Fe1 N5 C10 C11 175.5(11) . . . . ?
Fe1 N7 N9A C14 -172.0(14) . . . . ?
Fe1 N7 C13 C14 -172.0(14) . . . . ?
Fe1 N7 C15 S3 172.6(9) . . . . ?
Fe1 N7 C15 C16 -11.9(16) . . . . ?
Fe1 N7 C15 C17A 173(2) . . . . ?
Fe1 N8 N9 C18 -169.3(11) . . . . ?
Fe1 N8 C13A C18 -169.3(11) . . . . ?
Fe1 N8 C16 S3A 173.8(8) . . . . ?
Fe1 N8 C16 C15 -11.0(16) . . . . ?
Fe1 N8 C16 C17 172(2) . . . . ?
Fe2 N10 C19 C20 -167.4(15) . . . . ?
Fe2 N10 C21 S4 170.1(9) . . . . ?
Fe2 N10 C21 C22 -5(2) . . . . ?
Fe2 N11 N12 C24 179.8(15) . . . . ?
Fe2 N11 C22 C21 2(2) . . . . ?
Fe2 N11 C22 C23 176.7(14) . . . . ?
Fe2 N13 C25 C26 -169.4(14) . . . . ?
Fe2 N13 C27 S5 173.1(9) . . . . ?
Fe2 N13 C27 C28 -7(2) . . . . ?
Fe2 N14 N15 C30 178.5(17) . . . . ?
Fe2 N14 C28 C27 -2(2) . . . . ?
Fe2 N14 C28 C29 176.8(13) . . . . ?
Fe2 N16 N31A C32 -171.5(14) . . . . ?
Fe2 N16 C31 C32 -171.5(14) . . . . ?
Fe2 N16 C33 S6 172.8(11) . . . . ?
Fe2 N16 C33 C34 -2(3) . . . . ?
Fe2 N16 C33 C35A 175(4) . . . . ?
Fe2 N17 N18 C36 -172.3(17) . . . . ?
Fe2 N17 C18A C36 -172.3(17) . . . . ?
Fe2 N17 C34 S6A 168.3(12) . . . . ?
Fe2 N17 C34 C33 -3(2) . . . . ?
Fe2 N17 C34 C35 177(2) . . . . ?
Fe3 N19 C37 C38 169.3(12) . . . . ?
Fe3 N19 C39 S7 -170.4(7) . . . . ?
Fe3 N19 C39 C40 3.2(17) . . . . ?
Fe3 N20 N21 C42 174.3(11) . . . . ?
Fe3 N20 C40 C39 -2.5(14) . . . . ?
Fe3 N20 C40 C41 -171.1(10) . . . . ?
Fe3 N22 C43 C44 171.5(12) . . . . ?
Fe3 N22 C45 S8 -173.0(7) . . . . ?
Fe3 N22 C45 C46 6.9(17) . . . . ?
Fe3 N23 N24 C48 179.2(13) . . . . ?
Fe3 N23 C46 C45 1.6(16) . . . . ?
Fe3 N23 C46 C47 179.6(10) . . . . ?
Fe3 N25 N49A C50 169.2(13) . . . . ?
Fe3 N25 C49 C50 169.2(13) . . . . ?
Fe3 N25 C51 S9A -169.5(10) . . . . ?
Fe3 N25 C51 C52 6.5(17) . . . . ?
Fe3 N25 C51 C53 -174.5(18) . . . . ?
Fe3 N26 N27 C54 170.9(12) . . . . ?
Fe3 N26 C27A C54 170.9(12) . . . . ?
Fe3 N26 C52 S9 -172.7(9) . . . . ?
Fe3 N26 C52 C51 4.3(18) . . . . ?
Fe3 N26 C52 C53A -171(2) . . . . ?
S1 C3 C4 N2 -175.5(12) . . . . ?
S1 C3 C4 C5 1(3) . . . . ?
S2 C9 C10 N5 -171.7(11) . . . . ?
S2 C9 C10 C11 11(3) . . . . ?
S3 C15 C16 N8 -170.2(13) . . . . ?
S3 C15 C16 C17 5(5) . . . . ?
S4 C21 C22 N11 -172.0(16) . . . . ?
S4 C21 C22 C23 14(3) . . . . ?
S5 C27 C28 N14 -174.1(15) . . . . ?
S5 C27 C28 C29 8(3) . . . . ?
S6 C33 C34 N17 -170.3(19) . . . . ?
S6 C33 C34 C35 9(6) . . . . ?
S7 C39 C40 N20 172.1(10) . . . . ?
S7 C39 C40 C41 -23(2) . . . . ?
S8 C45 C46 N23 174.3(12) . . . . ?
S8 C45 C46 C47 -3(3) . . . . ?
S9A C51 C52 N26 168.9(14) . . . . ?
S9A C51 C52 C53A -18(4) . . . . ?
S10 C57 C58 N29 156.7(12) . . . . ?
S10 C57 C58 C59 -23(2) . . . . ?
S11 C63 C64 N32 -160.9(12) . . . . ?
S11 C63 C64 C65 25(2) . . . . ?
S12 C69 C70 N35 150.0(14) . . . . ?
S12 C69 C70 C71 -29(3) . . . . ?
S13 C75 C76 N38 152.4(14) . . . . ?
S13 C75 C76 C77 -27(3) . . . . ?
S14 C81 C82 N41 157.5(14) . . . . ?
S14 C81 C82 C83 -20(2) . . . . ?
S15 C87 C88 N44 155.4(17) . . . . ?
S15 C87 C88 C89 -16(4) . . . . ?
N1 C1 C2 S1 0.3(18) . . . . ?
N1 C3 C4 N2 7.7(19) . . . . ?
N1 C3 C4 C5 -175.9(16) . . . . ?
N2 N3 C6 C5 0.0(19) . . . . ?
N2 C4 C5 C6 -1.3(17) . . . . ?
N3 N2 C4 C3 178.6(12) . . . . ?
N3 N2 C4 C5 1.4(17) . . . . ?
N4 C7 C8 S2 -2.1(18) . . . . ?
N4 C9 C10 N5 0.9(18) . . . . ?
N4 C9 C10 C11 -176.2(17) . . . . ?
N5 N6 C12 C11 -4.7(19) . . . . ?
N5 C10 C11 C12 -0.6(19) . . . . ?
N6 N5 C10 C9 -180.0(11) . . . . ?
N6 N5 C10 C11 -2.2(17) . . . . ?
N7 N9A C14 C17A 8(3) . . . . ?
N7 C13 C14 S3 9(2) . . . . ?
N7 C15 C16 S3A -171.1(14) . . . . ?
N7 C15 C16 N8 14.7(18) . . . . ?
N7 C15 C16 C17 -170(4) . . . . ?
N7 C15 C17A C14 0(4) . . . . ?
N8 N9 C18 C17 1(3) . . . . ?
N8 C13A C18 S3A -0.3(18) . . . . ?
N8 C16 C17 C18 -2(4) . . . . ?
N9 N8 C16 C15 179.6(12) . . . . ?
N9 N8 C16 C17 2(3) . . . . ?
N9A N7 C15 C16 -179.6(12) . . . . ?
N9A N7 C15 C17A 5(2) . . . . ?
N9A C14 C17A C15 -5(4) . . . . ?
N10 C19 C20 S4 2(2) . . . . ?
N10 C21 C22 N11 3(2) . . . . ?
N10 C21 C22 C23 -171(2) . . . . ?
N11 N12 C24 C23 3(2) . . . . ?
N11 C22 C23 C24 5(2) . . . . ?
N12 N11 C22 C21 -178.8(15) . . . . ?
N12 N11 C22 C23 -4(2) . . . . ?
N13 C25 C26 S5 -2(2) . . . . ?
N13 C27 C28 N14 6(3) . . . . ?
N13 C27 C28 C29 -172(2) . . . . ?
N14 N15 C30 C29 6(2) . . . . ?
N14 C28 C29 C30 6(2) . . . . ?
N15 N14 C28 C27 178.5(16) . . . . ?
N15 N14 C28 C29 -3(2) . . . . ?
N16 N31A C32 C35A -3(4) . . . . ?
N16 C31 C32 S6 0(2) . . . . ?
N16 C33 C34 S6A -167.5(18) . . . . ?
N16 C33 C34 N17 4(3) . . . . ?
N16 C33 C34 C35 -177(4) . . . . ?
N16 C33 C35A C32 -4(6) . . . . ?
N17 N18 C36 C35 -3(3) . . . . ?
N17 C18A C36 S6A 6(3) . . . . ?
N17 C34 C35 C36 -5(4) . . . . ?
N18 N17 C34 C33 -177.2(18) . . . . ?
N18 N17 C34 C35 3(3) . . . . ?
N19 C37 C38 S7 -1.1(19) . . . . ?
N19 C39 C40 N20 -0.6(18) . . . . ?
N19 C39 C40 C41 163.9(17) . . . . ?
N20 N21 C42 C41 -4.3(17) . . . . ?
N20 C40 C41 C42 -6.7(16) . . . . ?
N21 N20 C40 C39 172.9(11) . . . . ?
N21 N20 C40 C41 4.3(16) . . . . ?
N22 C43 C44 S8 0.6(17) . . . . ?
N22 C45 C46 N23 -6(2) . . . . ?
N22 C45 C46 C47 177.1(16) . . . . ?
N23 N24 C48 C47 1.7(19) . . . . ?
N23 C46 C47 C48 1.3(17) . . . . ?
N24 N23 C46 C45 -178.4(13) . . . . ?
N24 N23 C46 C47 -0.4(17) . . . . ?
N25 N49A C50 S9A -1.3(19) . . . . ?
N25 C49 C50 C53 3(2) . . . . ?
N25 C51 C52 S9 169.6(14) . . . . ?
N25 C51 C52 N26 -7.1(19) . . . . ?
N25 C51 C52 C53A 166(4) . . . . ?
N25 C51 C53 C50 4(3) . . . . ?
N26 N27 C54 S9 2.0(18) . . . . ?
N26 C27A C54 C53A 0(3) . . . . ?
N26 C52 C53A C54 -3(4) . . . . ?
N27 N26 C52 S9 2.0(19) . . . . ?
N27 N26 C52 C51 179.0(12) . . . . ?
N28 C55 C56 S10 -5(2) . . . . ?
N28 C57 C58 N29 -27(3) . . . . ?
N28 C57 C58 C59 154(2) . . . . ?
N29 N30 C60 C59 5(2) . . . . ?
N29 C58 C59 C60 0(2) . . . . ?
N30 N29 C58 C57 -176.7(15) . . . . ?
N30 N29 C58 C59 3(2) . . . . ?
N31 C61 C62 S11 -3.3(18) . . . . ?
N31 C63 C64 N32 13(2) . . . . ?
N31 C63 C64 C65 -161.0(18) . . . . ?
N31A N16 C33 C34 -175.5(17) . . . . ?
N31A N16 C33 C35A 2(4) . . . . ?
N31A C32 C35A C33 4(6) . . . . ?
N32 N33 C66 C65 -1(2) . . . . ?
N32 C64 C65 C66 4(2) . . . . ?
N33 N32 C64 C63 -178.3(15) . . . . ?
N33 N32 C64 C65 -4.1(18) . . . . ?
N34 C67 C68 S12 -0.2(19) . . . . ?
N34 C69 C70 N35 -27(3) . . . . ?
N34 C69 C70 C71 153.8(16) . . . . ?
N35 N36 C72 C71 7(2) . . . . ?
N35 C70 C71 C72 -2.7(19) . . . . ?
N36 N35 C70 C69 -173.6(18) . . . . ?
N36 N35 C70 C71 5.4(16) . . . . ?
N37 C73 C74 S13 -3(2) . . . . ?
N37 C75 C76 N38 -25(3) . . . . ?
N37 C75 C76 C77 156(2) . . . . ?
N38 N39 C78 C77 -6(2) . . . . ?
N38 C76 C77 C78 3(3) . . . . ?
N39 N38 C76 C75 175.1(18) . . . . ?
N39 N38 C76 C77 -6(3) . . . . ?
N40 C79 C80 S14 -6.6(18) . . . . ?
N40 C81 C82 N41 -25(3) . . . . ?
N40 C81 C82 C83 157.9(18) . . . . ?
N41 N42 C84 C83 1(2) . . . . ?
N41 C82 C83 C84 -1.2(18) . . . . ?
N42 N41 C82 C81 -175.9(17) . . . . ?
N42 N41 C82 C83 1.7(16) . . . . ?
N43 C85 C86 S15 -4(2) . . . . ?
N43 C87 C88 N44 -22(4) . . . . ?
N43 C87 C88 C89 167(3) . . . . ?
N44 N45 C90 C89 6(3) . . . . ?
N44 C88 C89 C90 0(3) . . . . ?
N45 N44 C88 C87 -171(2) . . . . ?
N45 N44 C88 C89 3(2) . . . . ?
N49A N25 C51 S9A 2.8(19) . . . . ?
N49A N25 C51 C52 178.8(13) . . . . ?
C1 N1 C3 S1 2.3(15) . . . . ?
C1 N1 C3 C4 179.7(12) . . . . ?
C2 S1 C3 N1 -1.8(12) . . . . ?
C2 S1 C3 C4 -178.7(15) . . . . ?
C3 S1 C2 C1 0.8(14) . . . . ?
C3 N1 C1 C2 -1.7(18) . . . . ?
C3 C4 C5 C6 -177.9(17) . . . . ?
C4 N2 N3 C6 -0.8(17) . . . . ?
C4 C5 C6 N3 0.8(18) . . . . ?
C7 N4 C9 S2 -3.5(15) . . . . ?
C7 N4 C9 C10 -177.2(12) . . . . ?
C8 S2 C9 N4 2.0(12) . . . . ?
C8 S2 C9 C10 174.6(14) . . . . ?
C9 S2 C8 C7 0.1(13) . . . . ?
C9 N4 C7 C8 3.5(18) . . . . ?
C9 C10 C11 C12 176.4(17) . . . . ?
C10 N5 N6 C12 4.1(16) . . . . ?
C10 C11 C12 N6 3.1(19) . . . . ?
C13 N7 C15 S3 4.9(17) . . . . ?
C13 N7 C15 C16 -179.6(12) . . . . ?
C13A N8 C16 S3A 4.4(17) . . . . ?
C13A N8 C16 C15 179.6(12) . . . . ?
C14 S3 C15 N7 -0.2(14) . . . . ?
C14 S3 C15 C16 -175.1(14) . . . . ?
C15 S3 C14 C13 -4.9(16) . . . . ?
C15 N7 N9A C14 -8.4(19) . . . . ?
C15 N7 C13 C14 -8.4(19) . . . . ?
C15 C16 C17 C18 -177(2) . . . . ?
C16 S3A C18 C13A 2.4(14) . . . . ?
C16 N8 N9 C18 -2.5(18) . . . . ?
C16 N8 C13A C18 -2.5(18) . . . . ?
C16 C15 C17A C14 -173.8(19) . . . . ?
C16 C17 C18 N9 0(4) . . . . ?
C17A C15 C16 S3A 2(4) . . . . ?
C17A C15 C16 N8 -172(3) . . . . ?
C18 S3A C16 N8 -4.0(14) . . . . ?
C18 S3A C16 C15 -178.2(15) . . . . ?
C18A N17 C34 S6A -6(2) . . . . ?
C18A N17 C34 C33 -177.2(18) . . . . ?
C19 N10 C21 S4 2(2) . . . . ?
C19 N10 C21 C22 -173.4(16) . . . . ?
C20 S4 C21 N10 -1.1(16) . . . . ?
C20 S4 C21 C22 173.6(19) . . . . ?
C21 S4 C20 C19 -0.3(17) . . . . ?
C21 N10 C19 C20 -2(2) . . . . ?
C21 C22 C23 C24 179.4(19) . . . . ?
C22 N11 N12 C24 0(2) . . . . ?
C22 C23 C24 N12 -5(2) . . . . ?
C25 N13 C27 S5 0(2) . . . . ?
C25 N13 C27 C28 180.0(17) . . . . ?
C26 S5 C27 N13 -1.3(17) . . . . ?
C26 S5 C27 C28 178.9(19) . . . . ?
C27 S5 C26 C25 2.1(16) . . . . ?
C27 N13 C25 C26 1(2) . . . . ?
C27 C28 C29 C30 -176(2) . . . . ?
C27A N26 C52 C51 179.0(12) . . . . ?
C27A N26 C52 C53A 3(3) . . . . ?
C28 N14 N15 C30 -2(2) . . . . ?
C28 C29 C30 N15 -7(2) . . . . ?
C31 N16 C33 S6 0(2) . . . . ?
C31 N16 C33 C34 -175.5(17) . . . . ?
C32 S6 C33 N16 0(2) . . . . ?
C32 S6 C33 C34 174(2) . . . . ?
C33 S6 C32 C31 0.0(18) . . . . ?
C33 N16 N31A C32 0(2) . . . . ?
C33 N16 C31 C32 0(2) . . . . ?
C33 C34 C35 C36 176(3) . . . . ?
C34 S6A C36 C18A -7(2) . . . . ?
C34 N17 N18 C36 0(3) . . . . ?
C34 N17 C18A C36 0(3) . . . . ?
C34 C33 C35A C32 172(3) . . . . ?
C34 C35 C36 N18 5(4) . . . . ?
C35A C33 C34 S6A 17(7) . . . . ?
C35A C33 C34 N17 -172(6) . . . . ?
C36 S6A C34 N17 7(2) . . . . ?
C36 S6A C34 C33 178(2) . . . . ?
C37 N19 C39 S7 0.8(18) . . . . ?
C37 N19 C39 C40 174.4(13) . . . . ?
C38 S7 C39 N19 -1.2(13) . . . . ?
C38 S7 C39 C40 -174.1(13) . . . . ?
C39 S7 C38 C37 1.3(13) . . . . ?
C39 N19 C37 C38 0(2) . . . . ?
C39 C40 C41 C42 -170.8(16) . . . . ?
C40 N20 N21 C42 0.1(16) . . . . ?
C40 C41 C42 N21 6.4(16) . . . . ?
C43 N22 C45 S8 0.9(15) . . . . ?
C43 N22 C45 C46 -179.2(12) . . . . ?
C44 S8 C45 N22 -0.5(12) . . . . ?
C44 S8 C45 C46 179.6(15) . . . . ?
C45 S8 C44 C43 0.0(13) . . . . ?
C45 N22 C43 C44 -1.0(18) . . . . ?
C45 C46 C47 C48 178.9(17) . . . . ?
C46 N23 N24 C48 -0.8(18) . . . . ?
C46 C47 C48 N24 -1.9(18) . . . . ?
C49 N25 C51 C52 178.8(13) . . . . ?
C49 N25 C51 C53 -2(2) . . . . ?
C49 C50 C53 C51 -5(3) . . . . ?
C50 S9A C51 N25 -2.9(15) . . . . ?
C50 S9A C51 C52 -178.5(14) . . . . ?
C51 S9A C50 N49A 2.2(14) . . . . ?
C51 N25 N49A C50 -0.6(18) . . . . ?
C51 N25 C49 C50 -0.6(18) . . . . ?
C51 C52 C53A C54 -177(2) . . . . ?
C52 S9 C54 N27 -0.8(14) . . . . ?
C52 N26 N27 C54 -2.4(19) . . . . ?
C52 N26 C27A C54 -2.4(19) . . . . ?
C52 C51 C53 C50 -177.2(19) . . . . ?
C52 C53A C54 C27A 2(4) . . . . ?
C53 C51 C52 S9 -9(4) . . . . ?
C53 C51 C52 N26 175(3) . . . . ?
C54 S9 C52 N26 -0.7(15) . . . . ?
C54 S9 C52 C51 -177.3(15) . . . . ?
C55 N28 C57 S10 -4(2) . . . . ?
C55 N28 C57 C58 -179.8(16) . . . . ?
C56 S10 C57 N28 0.9(18) . . . . ?
C56 S10 C57 C58 177.4(15) . . . . ?
C57 S10 C56 C55 2.3(15) . . . . ?
C57 N28 C55 C56 5(2) . . . . ?
C57 C58 C59 C60 179.4(16) . . . . ?
C58 N29 N30 C60 -4.0(16) . . . . ?
C58 C59 C60 N30 -3(3) . . . . ?
C61 N31 C63 S11 -6.8(18) . . . . ?
C61 N31 C63 C64 179.2(15) . . . . ?
C62 S11 C63 N31 4.3(14) . . . . ?
C62 S11 C63 C64 178.9(14) . . . . ?
C63 S11 C62 C61 -0.4(13) . . . . ?
C63 N31 C61 C62 6.2(19) . . . . ?
C63 C64 C65 C66 178.7(17) . . . . ?
C64 N32 N33 C66 2.7(18) . . . . ?
C64 C65 C66 N33 -2(3) . . . . ?
C67 N34 C69 S12 1.2(19) . . . . ?
C67 N34 C69 C70 178.6(16) . . . . ?
C68 S12 C69 N34 -1.1(15) . . . . ?
C68 S12 C69 C70 -178.3(17) . . . . ?
C69 S12 C68 C67 0.7(13) . . . . ?
C69 N34 C67 C68 -1(2) . . . . ?
C69 C70 C71 C72 176.4(15) . . . . ?
C70 N35 N36 C72 -6.8(16) . . . . ?
C70 C71 C72 N36 -2(2) . . . . ?
C73 N37 C75 S13 1(2) . . . . ?
C73 N37 C75 C76 178(2) . . . . ?
C74 S13 C75 N37 -2.1(19) . . . . ?
C74 S13 C75 C76 -179.5(17) . . . . ?
C75 S13 C74 C73 2.5(17) . . . . ?
C75 N37 C73 C74 1(2) . . . . ?
C75 C76 C77 C78 -177.6(17) . . . . ?
C76 N38 N39 C78 6(2) . . . . ?
C76 C77 C78 N39 2(2) . . . . ?
C79 N40 C81 S14 -5(2) . . . . ?
C79 N40 C81 C82 177.7(15) . . . . ?
C80 S14 C81 N40 1.0(17) . . . . ?
C80 S14 C81 C82 178.5(16) . . . . ?
C81 S14 C80 C79 3.3(14) . . . . ?
C81 N40 C79 C80 7(2) . . . . ?
C81 C82 C83 C84 176.5(15) . . . . ?
C82 N41 N42 C84 -1.9(19) . . . . ?
C82 C83 C84 N42 0(2) . . . . ?
C85 N43 C87 S15 3(2) . . . . ?
C85 N43 C87 C88 180(2) . . . . ?
C86 S15 C87 N43 -4.3(18) . . . . ?
C86 S15 C87 C88 178.3(19) . . . . ?
C87 S15 C86 C85 4.7(16) . . . . ?
C87 N43 C85 C86 1(2) . . . . ?
C87 C88 C89 C90 174(3) . . . . ?
C88 N44 N45 C90 -6(3) . . . . ?
C88 C89 C90 N45 -4(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.748
_oxdiff_exptl_absorpt_empirical_full_min 0.458
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44(5)
2 0.56(5)

# start Validation Reply Form
_vrf_PLAT201_str3-100K           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         52 Report
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT202_str3-100K           
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........        104 Check 
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT084_str3-100K           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT097_str3-100K           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.66 eA-3  
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT221_str3-100K           
;
PROBLEM: Solv./Anion  Resd 5  N   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT250_str3-100K           
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        4.4 Note  
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT341_str3-100K           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02522 Ang.  
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT369_str3-100K           
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C75      - C76      .       1.57 Ang.  
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
_vrf_PLAT374_str3-100K           
;
PROBLEM: Long   N - N         Bond  N32      - N33      .       1.67 Ang.  
RESPONSE: The quality of the diffraction data was poor
          due to cracking of the single crystal caused
          by an abrupt temperature-driven spin transition.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
_exptl_crystal_preparation       'Magnetic properties'
