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

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

data_structure1_230K
_database_code_depnum_ccdc_archive 'CCDC 2433953'
loop_
_audit_author_name
_audit_author_address
'Sandugash Yergeshbayeva'
;Florida State University
United States of America
;
_audit_update_record             
;
2025-03-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Fe N9 S3, 3(C12 H4 N4)'
_chemical_formula_sum            'C54 H27 Fe N21 S3'
_chemical_formula_weight         1121.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC54N21S3H27
_chemical_oxdiff_usercomment     'black rod, solvent MeCN, rcn ratio 1:1.5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   33.6774(11)
_cell_length_b                   9.8498(3)
_cell_length_c                   15.4982(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.304(3)
_cell_angle_gamma                90
_cell_volume                     5087.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6740
_cell_measurement_temperature    229.99(13)
_cell_measurement_theta_max      32.9980
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.3104
0 -1 1 0.2987
1 0 -1 0.1122
-2 2 -1 0.2907
2 -2 1 0.3188
-1 -1 2 0.2321
2 -1 1 0.2675
1 -1 2 0.2239
-1 1 -2 0.2151
-2 1 -2 0.2092
2 -1 2 0.2225
0 0 -1 0.0917
1 0 2 0.0976
-1 0 -2 0.0816
-1 0 -1 0.0760
2 0 1 0.0899
-2 0 -1 0.0855
-1 0 0 0.0915
1 0 0 0.1175
0 -1 -2 0.2357
0 1 2 0.2579
-1 -1 -2 0.2202
2 1 2 0.2331
2 1 1 0.2645
-2 1 2 0.2773
2 -1 -2 0.2589
-2 0 1 0.1373
2 0 -1 0.1335
-2 -1 0 0.2851
2 1 0 0.2947

_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.173
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
-1.0034 1.0004 -0.0054 0.0089 -0.0592 0.0453
0.0035 -0.9999 1.0064 -0.0182 0.0836 -0.0049
0.9999 -0.0005 -1.0010 0.0093 -0.0244 -0.0404
-2.0071 2.0000 -1.0115 0.0456 -0.1399 0.0605
2.0071 -2.0000 1.0115 -0.0456 0.1399 -0.0605
-0.9963 -0.9993 2.0073 -0.0276 0.1080 0.0355
2.0038 -0.9994 1.0058 -0.0551 0.0778 -0.0253
1.0039 -0.9989 2.0068 -0.0644 0.1021 0.0151
-1.0039 0.9989 -2.0068 0.0644 -0.1021 -0.0151
-2.0040 0.9987 -2.0065 0.0829 -0.0992 -0.0049
2.0040 -0.9987 2.0065 -0.0829 0.0992 0.0049
-0.0003 -0.0008 -1.0007 0.0278 -0.0214 -0.0302
1.0006 0.0017 2.0012 -0.0740 0.0400 0.0502
-1.0006 -0.0017 -2.0012 0.0740 -0.0400 -0.0502
-1.0004 -0.0010 -1.0005 0.0462 -0.0185 -0.0200
2.0005 0.0012 1.0002 -0.0647 0.0156 0.0098
-2.0005 -0.0012 -1.0002 0.0647 -0.0156 -0.0098
-1.0001 -0.0002 0.0003 0.0184 0.0029 0.0102
1.0001 0.0002 -0.0003 -0.0184 -0.0029 -0.0102
0.0028 -1.0021 -1.9958 0.0651 0.0193 -0.0955
-0.0028 1.0021 1.9958 -0.0651 -0.0193 0.0955
-0.9973 -1.0023 -1.9955 0.0835 0.0222 -0.0853
1.9975 1.0026 1.9953 -0.1020 -0.0251 0.0751
1.9972 1.0018 0.9946 -0.0742 -0.0466 0.0449
-2.0030 1.0017 1.9963 -0.0282 -0.0134 0.1159
2.0030 -1.0017 -1.9963 0.0282 0.0134 -0.1159
-2.0000 0.0003 1.0012 0.0091 0.0273 0.0506
2.0000 -0.0003 -1.0012 -0.0091 -0.0273 -0.0506
-1.9969 -1.0010 0.0062 0.0464 0.0680 -0.0147
1.9969 1.0010 -0.0062 -0.0464 -0.0680 0.0147

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22209
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  30.00   0.50   72.17    --   13.10 -83.00  21.00  144
  2  ω     -9.00  21.00   0.50   72.17    --  -13.57  83.00 142.00   60
  3  ω    -39.00 -13.00   0.50   72.17    --  -13.57  83.00 142.00   52
  4  ω     51.00  85.00   0.50   72.17    --   13.10 178.00 -60.00   68
  5  ω    -25.00   7.00   0.50   72.17    --  -13.57 -77.00 -30.00   64
  6  ω    -19.00  59.00   0.50   72.17    --  -13.57  19.00 120.00  156
  7  ω    -23.00  12.00   0.50   72.17    --  -13.57 -83.00  21.00   70
;
_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      -0.0184522000
_diffrn_orient_matrix_UB_12      -0.0097520000
_diffrn_orient_matrix_UB_13      -0.0277388000
_diffrn_orient_matrix_UB_21      -0.0029090000
_diffrn_orient_matrix_UB_22      -0.0620209000
_diffrn_orient_matrix_UB_23      0.0214778000
_diffrn_orient_matrix_UB_31      -0.0101965000
_diffrn_orient_matrix_UB_32      0.0352542000
_diffrn_orient_matrix_UB_33      0.0301552000
_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                4475
_reflns_number_total             6273
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.67a (release 29-08-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.108
_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)+(0.0757P)²+15.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Shared sites
{N5A, C1B}
{C9, N5B}
{C10, N2}
3. Restrained distances
 C6-C7
 1.38 with sigma of 0.01
 S2-C6
 1.73 with sigma of 0.01
 C8-C7
 1.38 with sigma of 0.01
 S2-C8
 1.73 with sigma of 0.01
 C3-C2
 1.38 with sigma of 0.01
 C3-C1
 1.38 with sigma of 0.01
 C4-C3B
 1.38 with sigma of 0.01
 C3B-C5
 1.38 with sigma of 0.01
 S1A-C4
 1.73 with sigma of 0.01
 S1A-C5
 1.73 with sigma of 0.01
 S1B-C1
 1.73 with sigma of 0.01
 S1B-C2
 1.73 with sigma of 0.01
 C8-H8
 0.94 with sigma of 0.01
4. Restrained planarity
 N3, C3B, C4, C5, C9
 with sigma of 0.1
 N4, N5A, C1, C2, C3
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(N2)
Uanis(C9) = Uanis(N5B)
Uanis(N5A) = Uanis(C1B)
Uanis(S2) = Uanis(C7)
Uanis(C3B) = Uanis(C3)
Uanis(S1B) = Uanis(S1A)
Uanis(N7A) = Uanis(N7B)
Uanis(C11A) = Uanis(C11B)
Uanis(C10A) = Uanis(C10B)
Uanis(C9A) = Uanis(C9B)
Uanis(N6A) = Uanis(N6B)
Uanis(C12B) = Uanis(C12A)
Uanis(C17A) = Uanis(C17B)
Uanis(C16A) = Uanis(C16B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(C13A) = Uanis(C13B)
Uanis(C18A) = Uanis(C18B)
Uanis(C20A) = Uanis(C20B)
Uanis(N9A) = Uanis(N9B)
Uanis(N8A) = Uanis(N8B)
Uanis(C19A) = Uanis(C19B)
6. Others
 Sof(S1B)=Sof(C3B)=Sof(H3B)=1-FVAR(1)
 Sof(S1A)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(N5B)=Sof(H5B)=Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(N5A)=Sof(H5A)=Sof(C9)=Sof(H9)=FVAR(2)
 Sof(N6B)=Sof(N7B)=Sof(N8B)=Sof(N9B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=1-FVAR(3)
 Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(N9A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=FVAR(3)
 Fixed Sof: S2(0.5) N2(0.5) H2A(0.5) N10(0.5) N11(0.5) N12(0.5) N13(0.5)
 C7(0.5) H7(0.5) C10(0.5) H10(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5) C25(0.5)
 H25(0.5) C26(0.5) H26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 C30(0.5) C31(0.5) C32(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), N5A(H5A), N5B(H5B), C1B(H1B), C2(H2), C3(H3), C3B(H3B), C5(H5),
 C7(H7), C9(H9), C10(H10), C13A(H13A), C13B(H13B), C14A(H14A), C14B(H14B),
 C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B), C25(H25), C26(H26), C28(H28),
 C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.68974(10) 0.750000 0.0674(3) Uani 1 2 d S T P . .
S1A S 0.47083(11) 0.8461(4) 1.01540(19) 0.0903(8) Uani 0.477(4) 1 d D . P A 3
S1B S 0.40501(11) 0.9452(5) 0.84916(18) 0.0903(8) Uani 0.523(4) 1 d D . P A 4
S2 S 0.44897(11) 0.2588(3) 0.7205(4) 0.0902(9) Uani 0.5 1 d D . P B 2
N1 N 0.45955(10) 0.5167(5) 0.7273(2) 0.0720(10) Uani 1 1 d . . . . .
N2 N 0.42130(14) 0.4852(8) 0.7027(3) 0.109(2) Uani 0.5 1 d . . P B 4
H2A H 0.403746 0.549854 0.690896 0.131 Uiso 0.5 1 calc R U P B 4
H8 H 0.3828(7) 0.329(6) 0.683(4) 0.131 Uiso 1 1 d D U . C 4
N3 N 0.49968(11) 0.7152(5) 0.8884(2) 0.0740(10) Uani 1 1 d . . . . .
N4 N 0.45042(10) 0.8309(4) 0.7585(2) 0.0658(9) Uani 1 1 d . . . . .
N5A N 0.42013(13) 0.8927(5) 0.7030(2) 0.0750(13) Uani 0.60(4) 1 d . . P A 3
H5A H 0.418223 0.887304 0.646500 0.090 Uiso 0.60(4) 1 calc R U P A 3
N5B N 0.52167(12) 0.6691(6) 0.9637(3) 0.0896(18) Uani 0.40(4) 1 d . . P A 3
H5B H 0.541423 0.611801 0.965384 0.108 Uiso 0.40(4) 1 calc R U P A 3
N6A N 0.3352(2) 0.5962(14) 0.7189(10) 0.084(2) Uani 0.658(8) 1 d . . P D 7
N6B N 0.3499(5) 0.614(3) 0.719(2) 0.084(2) Uani 0.342(8) 1 d . . P D 8
N7A N 0.4079(3) 0.5317(14) 0.9820(7) 0.099(3) Uani 0.658(8) 1 d . . P D 7
N7B N 0.4167(7) 0.550(3) 0.9489(15) 0.099(3) Uani 0.342(8) 1 d . . P D 8
N8A N 0.1276(5) 0.628(2) 0.9546(15) 0.074(3) Uani 0.658(8) 1 d . . P D 7
N8B N 0.1373(12) 0.610(5) 0.946(3) 0.074(3) Uani 0.342(8) 1 d . . P D 8
N9A N 0.1987(3) 0.5844(14) 1.2131(8) 0.062(2) Uani 0.658(8) 1 d . . P D 7
N9B N 0.2112(7) 0.572(3) 1.2037(17) 0.062(2) Uani 0.342(8) 1 d . . P D 8
N10 N 0.3165(6) 0.264(2) 0.7688(14) 0.093(5) Uani 0.5 1 d . . P E -1
N11 N 0.3811(4) 0.230(2) 1.0270(14) 0.112(5) Uani 0.5 1 d . . P E -1
N12 N 0.1020(3) 0.3081(14) 0.9832(11) 0.093(4) Uani 0.5 1 d . . P E -1
N13 N 0.1707(4) 0.258(2) 1.2463(11) 0.068(3) Uani 0.5 1 d . . P E -1
C1 C 0.44429(12) 0.8575(5) 0.8387(3) 0.0681(11) Uani 1 1 d D . . . .
C1B C 0.42013(13) 0.8927(5) 0.7030(2) 0.0750(13) Uani 0.40(4) 1 d . . P A 4
H1B H 0.418070 0.886868 0.641956 0.090 Uiso 0.40(4) 1 calc R U P A 4
C2 C 0.39471(15) 0.9596(6) 0.7419(3) 0.0873(15) Uani 1 1 d D . . . .
H2 H 0.373130 1.010048 0.712760 0.105 Uiso 1 1 calc R U . A 4
C3 C 0.4081(4) 0.9357(16) 0.8283(6) 0.070(2) Uani 0.477(4) 1 d D . P A 3
H3 H 0.395272 0.966602 0.874556 0.084 Uiso 0.477(4) 1 calc R U P A 3
C3B C 0.4768(3) 0.7920(11) 1.0025(4) 0.070(2) Uani 0.523(4) 1 d D . P A 4
H3B H 0.459272 0.832261 1.037064 0.084 Uiso 0.523(4) 1 calc R U P A 4
C4 C 0.47159(13) 0.7986(6) 0.9095(2) 0.0729(12) Uani 1 1 d D . . . .
C5 C 0.50932(16) 0.7221(8) 1.0343(3) 0.115(2) Uani 1 1 d D . . . .
H5 H 0.520923 0.712231 1.092890 0.138 Uiso 1 1 calc R U . A 4
C6 C 0.47879(13) 0.3951(5) 0.7371(3) 0.0769(13) Uani 1 1 d D . . . .
C7 C 0.4474(3) 0.3024(12) 0.7205(17) 0.0902(9) Uani 0.5 1 d D . P B 1
H7 H 0.451476 0.208203 0.725512 0.108 Uiso 0.5 1 calc R U P B 1
C8 C 0.40952(14) 0.3587(7) 0.6958(3) 0.0966(18) Uani 1 1 d D . . . .
C9 C 0.52167(12) 0.6691(6) 0.9637(3) 0.0896(18) Uani 0.60(4) 1 d . . P A 4
H9 H 0.543012 0.607191 0.965516 0.108 Uiso 0.60(4) 1 calc R U P A 4
C9A C 0.3368(4) 0.5838(15) 0.7986(10) 0.064(2) Uani 0.658(8) 1 d . . P D 7
C9B C 0.3462(9) 0.604(3) 0.782(2) 0.064(2) Uani 0.342(8) 1 d . . P D 8
C10 C 0.42130(14) 0.4852(8) 0.7027(3) 0.109(2) Uani 0.5 1 d . . P B 3
H10 H 0.402333 0.555053 0.689947 0.131 Uiso 0.5 1 calc R U P B 3
C10A C 0.3373(2) 0.5676(9) 0.8902(6) 0.0507(17) Uani 0.658(8) 1 d . . P D 7
C10B C 0.3474(6) 0.592(2) 0.8725(14) 0.0507(17) Uani 0.342(8) 1 d . . P D 8
C11A C 0.3760(2) 0.5473(11) 0.9402(7) 0.068(2) Uani 0.658(8) 1 d . . P D 7
C11B C 0.3871(6) 0.568(2) 0.9179(15) 0.068(2) Uani 0.342(8) 1 d . . P D 8
C12A C 0.3028(2) 0.5750(10) 0.9288(6) 0.0434(16) Uani 0.658(8) 1 d . . P D 7
C12B C 0.3137(6) 0.591(2) 0.9129(14) 0.0434(16) Uani 0.342(8) 1 d . . P D 8
C13A C 0.2636(2) 0.5958(11) 0.8764(7) 0.0401(18) Uani 0.658(8) 1 d . . P D 7
H13A H 0.261695 0.605002 0.815536 0.048 Uiso 0.658(8) 1 calc R U P D 7
C13B C 0.2760(5) 0.603(2) 0.8677(16) 0.0401(18) Uani 0.342(8) 1 d . . P D 8
H13B H 0.273550 0.611215 0.806666 0.048 Uiso 0.342(8) 1 calc R U P D 8
C14A C 0.23021(19) 0.6019(10) 0.9149(5) 0.0380(16) Uani 0.658(8) 1 d . . P D 7
H14A H 0.205374 0.615627 0.879734 0.046 Uiso 0.658(8) 1 calc R U P D 7
C14B C 0.2425(5) 0.606(2) 0.9035(13) 0.0380(16) Uani 0.342(8) 1 d . . P D 8
H14B H 0.217539 0.615631 0.868093 0.046 Uiso 0.342(8) 1 calc R U P D 8
C15A C 0.2309(2) 0.5887(9) 1.0058(6) 0.0387(17) Uani 0.658(8) 1 d . . P D 7
C15B C 0.2445(4) 0.593(2) 1.0013(16) 0.0387(17) Uani 0.342(8) 1 d . . P D 8
C16A C 0.2695(2) 0.5707(9) 1.0580(5) 0.0428(17) Uani 0.658(8) 1 d . . P D 7
H16A H 0.271042 0.566199 1.118972 0.051 Uiso 0.658(8) 1 calc R U P D 7
C16B C 0.2836(5) 0.576(2) 1.0479(13) 0.0428(17) Uani 0.342(8) 1 d . . P D 8
H16B H 0.287310 0.561581 1.108420 0.051 Uiso 0.342(8) 1 calc R U P D 8
C17A C 0.3036(3) 0.5602(9) 1.0215(6) 0.0456(18) Uani 0.658(8) 1 d . . P D 7
H17A H 0.328072 0.543091 1.057148 0.055 Uiso 0.658(8) 1 calc R U P D 7
C17B C 0.3150(6) 0.582(2) 1.0053(13) 0.0456(18) Uani 0.342(8) 1 d . . P D 8
H17B H 0.340557 0.579763 1.039029 0.055 Uiso 0.342(8) 1 calc R U P D 8
C18A C 0.1968(2) 0.5978(8) 1.0464(5) 0.0414(15) Uani 0.658(8) 1 d . . P D 7
C18B C 0.2102(6) 0.5929(19) 1.0344(12) 0.0414(15) Uani 0.342(8) 1 d . . P D 8
C19A C 0.1579(2) 0.6154(14) 0.9945(9) 0.0518(19) Uani 0.658(8) 1 d . . P D 7
C19B C 0.1704(6) 0.603(3) 0.992(2) 0.0518(19) Uani 0.342(8) 1 d . . P D 8
C20A C 0.1976(2) 0.5885(9) 1.1369(6) 0.0482(15) Uani 0.658(8) 1 d . . P D 7
C20B C 0.2120(4) 0.581(2) 1.1342(14) 0.0482(15) Uani 0.342(8) 1 d . . P D 8
C21 C 0.3512(4) 0.2271(14) 0.9862(8) 0.072(3) Uani 0.5 1 d . . P E -1
C22 C 0.3137(4) 0.2379(12) 0.9325(7) 0.056(3) Uani 0.5 1 d . . P E -1
C23 C 0.3147(4) 0.2517(14) 0.8417(9) 0.067(3) Uani 0.5 1 d . . P E -1
C24 C 0.2778(3) 0.2445(10) 0.9680(7) 0.042(2) Uani 0.5 1 d . . P E -1
C25 C 0.2774(4) 0.2304(11) 1.0604(7) 0.045(3) Uani 0.5 1 d . . P E -1
H25 H 0.301688 0.215213 1.097194 0.054 Uiso 0.5 1 calc R U P E -1
C26 C 0.2433(3) 0.2384(12) 1.0952(8) 0.040(2) Uani 0.5 1 d . . P E -1
H26 H 0.244907 0.230573 1.156050 0.048 Uiso 0.5 1 calc R U P E -1
C27 C 0.2043(3) 0.2582(8) 1.0453(6) 0.039(2) Uani 0.5 1 d . . P E -1
C28 C 0.2048(4) 0.2714(14) 0.9526(8) 0.051(2) Uani 0.5 1 d . . P E -1
H28 H 0.180352 0.284990 0.915900 0.061 Uiso 0.5 1 calc R U P E -1
C29 C 0.2391(4) 0.2649(11) 0.9166(7) 0.047(3) Uani 0.5 1 d . . P E -1
H29 H 0.237606 0.274134 0.855818 0.056 Uiso 0.5 1 calc R U P E -1
C30 C 0.1695(3) 0.2678(10) 1.0801(8) 0.0475(19) Uani 0.5 1 d . . P E -1
C31 C 0.1697(3) 0.2611(13) 1.1716(10) 0.054(2) Uani 0.5 1 d . . P E -1
C32 C 0.1312(4) 0.2857(11) 1.0284(8) 0.061(2) Uani 0.5 1 d . . P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.178(4) 2_656 ?
Fe1 N1 2.178(4) . ?
Fe1 N3 2.161(3) . ?
Fe1 N3 2.161(3) 2_656 ?
Fe1 N4 2.191(4) . ?
Fe1 N4 2.191(4) 2_656 ?
S1A C4 1.710(4) . ?
S1A C5 1.774(6) . ?
S1B C1 1.608(5) . ?
S1B C2 1.655(5) . ?
S2 C6 1.674(5) . ?
S2 C8 1.653(6) . ?
N1 N2 1.326(6) . ?
N1 C6 1.361(6) . ?
N1 C10 1.326(6) . ?
N2 H2A 0.8700 . ?
N2 C8 1.308(9) . ?
N3 N5B 1.367(5) . ?
N3 C4 1.329(6) . ?
N3 C9 1.367(5) . ?
N4 N5A 1.378(5) . ?
N4 C1 1.316(5) . ?
N4 C1B 1.378(5) . ?
N5A H5A 0.8700 . ?
N5A C2 1.296(6) . ?
N5B H5B 0.8700 . ?
N5B C5 1.331(7) . ?
N6A C9A 1.23(2) . ?
N6B C9B 1.01(5) . ?
N7A C11A 1.183(14) . ?
N7B C11B 1.06(3) . ?
N8A C19A 1.12(2) . ?
N8B C19B 1.23(6) . ?
N9A C20A 1.177(15) . ?
N9B C20B 1.08(3) . ?
N10 C23 1.15(2) . ?
N11 C21 1.11(2) . ?
N12 C32 1.14(2) . ?
N13 C31 1.15(3) . ?
C1 C3 1.431(8) . ?
C1 C4 1.447(6) . ?
C1B H1B 0.9400 . ?
C1B C2 1.296(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.371(8) . ?
C3 H3 0.9400 . ?
C3B H3B 0.9400 . ?
C3B C4 1.428(7) . ?
C3B C5 1.327(7) . ?
C5 H5 0.9400 . ?
C5 C9 1.331(7) . ?
C6 C6 1.426(9) 2_656 ?
C6 C7 1.392(9) . ?
C7 H7 0.9400 . ?
C7 C8 1.392(10) . ?
C8 H8 0.939(10) . ?
C8 C10 1.308(9) . ?
C9 H9 0.9400 . ?
C9A C10A 1.426(17) . ?
C9B C10B 1.40(4) . ?
C10 H10 0.9400 . ?
C10A C11A 1.431(13) . ?
C10A C12A 1.383(8) . ?
C10B C11B 1.44(3) . ?
C10B C12B 1.373(18) . ?
C12A C13A 1.459(11) . ?
C12A C17A 1.441(11) . ?
C12B C13B 1.37(3) . ?
C12B C17B 1.43(3) . ?
C13A H13A 0.9400 . ?
C13A C14A 1.350(7) . ?
C13B H13B 0.9400 . ?
C13B C14B 1.327(16) . ?
C14A H14A 0.9400 . ?
C14A C15A 1.411(13) . ?
C14B H14B 0.9400 . ?
C14B C15B 1.51(3) . ?
C15A C16A 1.437(9) . ?
C15A C18A 1.390(8) . ?
C15B C16B 1.42(2) . ?
C15B C18B 1.330(16) . ?
C16A H16A 0.9400 . ?
C16A C17A 1.356(8) . ?
C16B H16B 0.9400 . ?
C16B C17B 1.326(18) . ?
C17A H17A 0.9400 . ?
C17B H17B 0.9400 . ?
C18A C19A 1.445(11) . ?
C18A C20A 1.402(12) . ?
C18B C19B 1.41(3) . ?
C18B C20B 1.54(3) . ?
C21 C22 1.412(16) . ?
C22 C23 1.420(17) . ?
C22 C24 1.402(12) . ?
C24 C25 1.441(15) . ?
C24 C29 1.439(15) . ?
C25 H25 0.9400 . ?
C25 C26 1.341(12) . ?
C26 H26 0.9400 . ?
C26 C27 1.436(13) . ?
C27 C28 1.444(16) . ?
C27 C30 1.365(13) . ?
C28 H28 0.9400 . ?
C28 C29 1.357(13) . ?
C29 H29 0.9400 . ?
C30 C31 1.419(19) . ?
C30 C32 1.428(17) . ?

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 77.1(2) . 2_656 ?
N1 Fe1 N4 161.95(13) . 2_656 ?
N1 Fe1 N4 92.39(14) 2_656 2_656 ?
N1 Fe1 N4 92.40(14) . . ?
N1 Fe1 N4 161.95(13) 2_656 . ?
N3 Fe1 N1 99.13(14) 2_656 2_656 ?
N3 Fe1 N1 99.13(14) . . ?
N3 Fe1 N1 91.33(15) . 2_656 ?
N3 Fe1 N1 91.33(15) 2_656 . ?
N3 Fe1 N3 166.6(2) 2_656 . ?
N3 Fe1 N4 75.73(14) . . ?
N3 Fe1 N4 75.74(14) 2_656 2_656 ?
N3 Fe1 N4 95.68(13) 2_656 . ?
N3 Fe1 N4 95.68(13) . 2_656 ?
N4 Fe1 N4 101.3(2) . 2_656 ?
C4 S1A C5 81.9(3) . . ?
C1 S1B C2 90.1(3) . . ?
C8 S2 C6 90.1(3) . . ?
N2 N1 Fe1 142.0(4) . . ?
N2 N1 C6 104.7(5) . . ?
C6 N1 Fe1 113.2(3) . . ?
C10 N1 Fe1 142.0(4) . . ?
C10 N1 C6 104.7(5) . . ?
N1 N2 H2A 119.4 . . ?
C8 N2 N1 121.1(6) . . ?
C8 N2 H2A 119.4 . . ?
N5B N3 Fe1 136.8(3) . . ?
C4 N3 Fe1 115.0(3) . . ?
C4 N3 N5B 108.2(4) . . ?
C4 N3 C9 108.2(4) . . ?
C9 N3 Fe1 136.8(3) . . ?
N5A N4 Fe1 138.1(3) . . ?
C1 N4 Fe1 114.1(3) . . ?
C1 N4 N5A 107.4(3) . . ?
C1 N4 C1B 107.4(3) . . ?
C1B N4 Fe1 138.1(3) . . ?
N4 N5A H5A 122.8 . . ?
C2 N5A N4 114.4(4) . . ?
C2 N5A H5A 122.8 . . ?
N3 N5B H5B 123.9 . . ?
C5 N5B N3 112.1(5) . . ?
C5 N5B H5B 123.9 . . ?
N4 C1 S1B 116.4(3) . . ?
N4 C1 C3 104.3(5) . . ?
N4 C1 C4 117.9(4) . . ?
C3 C1 C4 137.6(5) . . ?
C4 C1 S1B 125.5(3) . . ?
N4 C1B H1B 122.8 . . ?
C2 C1B N4 114.4(4) . . ?
C2 C1B H1B 122.8 . . ?
S1B C2 H2 124.2 . . ?
N5A C2 C3 102.7(5) . . ?
C1B C2 S1B 111.5(4) . . ?
C1B C2 H2 124.2 . . ?
C1 C3 H3 124.5 . . ?
C2 C3 C1 111.0(7) . . ?
C2 C3 H3 124.5 . . ?
C4 C3B H3B 124.1 . . ?
C5 C3B H3B 124.1 . . ?
C5 C3B C4 111.9(6) . . ?
N3 C4 S1A 121.0(3) . . ?
N3 C4 C1 117.2(3) . . ?
N3 C4 C3B 103.4(5) . . ?
C1 C4 S1A 121.5(4) . . ?
C3B C4 C1 139.1(5) . . ?
N5B C5 S1A 116.2(4) . . ?
C3B C5 H5 128.1 . . ?
C3B C5 C9 103.7(5) . . ?
C9 C5 H5 128.1 . . ?
N1 C6 S2 115.1(4) . . ?
N1 C6 C6 118.2(2) . 2_656 ?
N1 C6 C7 102.7(6) . . ?
C6 C6 S2 126.7(2) 2_656 . ?
C7 C6 C6 139.0(5) . 2_656 ?
C6 C7 H7 122.2 . . ?
C8 C7 C6 115.6(9) . . ?
C8 C7 H7 122.2 . . ?
N2 C8 H8 126(4) . . ?
N3 C9 H9 123.9 . . ?
C5 C9 N3 112.1(5) . . ?
C5 C9 H9 123.9 . . ?
N6A C9A C10A 178.0(12) . . ?
N6B C9B C10B 171(3) . . ?
N1 C10 H10 119.4 . . ?
C8 C10 N1 121.1(6) . . ?
C8 C10 H10 119.4 . . ?
C11A C10A C9A 115.7(7) . . ?
C12A C10A C9A 122.3(9) . . ?
C12A C10A C11A 122.0(8) . . ?
C9B C10B C11B 113.2(18) . . ?
C12B C10B C9B 123(2) . . ?
C12B C10B C11B 123(2) . . ?
N7A C11A C10A 179.3(13) . . ?
N7B C11B C10B 178(2) . . ?
C10A C12A C13A 121.0(8) . . ?
C10A C12A C17A 122.0(8) . . ?
C17A C12A C13A 117.0(6) . . ?
C10B C12B C17B 123(2) . . ?
C13B C12B C10B 122(2) . . ?
C13B C12B C17B 114.3(18) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.3(9) . . ?
C14A C13A H13A 119.9 . . ?
C12B C13B H13B 117.6 . . ?
C14B C13B C12B 125(2) . . ?
C14B C13B H13B 117.6 . . ?
C13A C14A H14A 118.6 . . ?
C13A C14A C15A 122.9(7) . . ?
C15A C14A H14A 118.6 . . ?
C13B C14B H14B 120.0 . . ?
C13B C14B C15B 120.0(18) . . ?
C15B C14B H14B 120.0 . . ?
C14A C15A C16A 117.2(5) . . ?
C18A C15A C14A 123.4(6) . . ?
C18A C15A C16A 119.4(8) . . ?
C16B C15B C14B 115.1(16) . . ?
C18B C15B C14B 118.1(16) . . ?
C18B C15B C16B 127(2) . . ?
C15A C16A H16A 119.2 . . ?
C17A C16A C15A 121.7(8) . . ?
C17A C16A H16A 119.2 . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B C15B 119(2) . . ?
C17B C16B H16B 120.3 . . ?
C12A C17A H17A 119.5 . . ?
C16A C17A C12A 120.9(8) . . ?
C16A C17A H17A 119.5 . . ?
C12B C17B H17B 116.9 . . ?
C16B C17B C12B 126.2(19) . . ?
C16B C17B H17B 116.9 . . ?
C15A C18A C19A 119.8(8) . . ?
C15A C18A C20A 123.5(7) . . ?
C20A C18A C19A 116.7(7) . . ?
C15B C18B C19B 130.0(19) . . ?
C15B C18B C20B 118.4(18) . . ?
C19B C18B C20B 111.6(18) . . ?
N8A C19A C18A 179(2) . . ?
N8B C19B C18B 173(3) . . ?
N9A C20A C18A 178.0(12) . . ?
N9B C20B C18B 176.4(18) . . ?
N11 C21 C22 174.1(16) . . ?
C21 C22 C23 116.4(11) . . ?
C24 C22 C21 121.5(10) . . ?
C24 C22 C23 121.9(11) . . ?
N10 C23 C22 178.2(17) . . ?
C22 C24 C25 121.2(10) . . ?
C22 C24 C29 123.6(10) . . ?
C29 C24 C25 115.2(8) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(11) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 124.0(12) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C28 114.1(10) . . ?
C30 C27 C26 124.5(10) . . ?
C30 C27 C28 121.4(9) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.5(13) . . ?
C29 C28 H28 118.7 . . ?
C24 C29 H29 118.8 . . ?
C28 C29 C24 122.4(10) . . ?
C28 C29 H29 118.8 . . ?
C27 C30 C31 120.8(9) . . ?
C27 C30 C32 123.0(10) . . ?
C31 C30 C32 116.2(8) . . ?
N13 C31 C30 178.4(13) . . ?
N12 C32 C30 174.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C8 178.4(4) . . . . ?
Fe1 N1 C6 S2 179.9(3) . . . . ?
Fe1 N1 C6 C6 1.9(6) . . . 2_656 ?
Fe1 N1 C6 C7 179.5(11) . . . . ?
Fe1 N1 C10 C8 178.4(4) . . . . ?
Fe1 N3 N5B C5 177.5(4) . . . . ?
Fe1 N3 C4 S1A -172.1(3) . . . . ?
Fe1 N3 C4 C1 2.0(5) . . . . ?
Fe1 N3 C4 C3B 177.3(5) . . . . ?
Fe1 N3 C9 C5 177.5(4) . . . . ?
Fe1 N4 N5A C2 172.9(4) . . . . ?
Fe1 N4 C1 S1B -172.6(3) . . . . ?
Fe1 N4 C1 C3 -172.8(8) . . . . ?
Fe1 N4 C1 C4 3.5(5) . . . . ?
Fe1 N4 C1B C2 172.9(4) . . . . ?
S1B C1 C4 N3 171.9(4) . . . . ?
S1B C1 C4 C3B -1.2(12) . . . . ?
N1 C6 C7 C8 3(2) . . . . ?
N2 N1 C6 C6 179.4(5) . . . 2_656 ?
N3 N5B C5 S1A -4.4(8) . . . . ?
N4 N5A C2 C3 -2.6(10) . . . . ?
N4 C1 C3 C2 -3.1(14) . . . . ?
N4 C1 C4 S1A 170.4(4) . . . . ?
N4 C1 C4 N3 -3.8(7) . . . . ?
N4 C1 C4 C3B -176.8(9) . . . . ?
N4 C1B C2 S1B -2.7(6) . . . . ?
N5A N4 C1 C3 1.4(9) . . . . ?
N5A N4 C1 C4 177.7(4) . . . . ?
N5A C2 C3 C1 3.4(14) . . . . ?
N5B N3 C4 S1A 6.9(6) . . . . ?
N5B N3 C4 C1 -178.9(4) . . . . ?
C1 S1B C2 C1B 3.0(5) . . . . ?
C1 N4 N5A C2 0.7(6) . . . . ?
C1 N4 C1B C2 0.7(6) . . . . ?
C1B N4 C1 S1B 1.7(5) . . . . ?
C1B N4 C1 C4 177.7(4) . . . . ?
C2 S1B C1 N4 -2.7(5) . . . . ?
C2 S1B C1 C4 -178.4(5) . . . . ?
C3 C1 C4 S1A -14.9(14) . . . . ?
C3 C1 C4 N3 170.9(12) . . . . ?
C3B C5 C9 N3 5.8(9) . . . . ?
C4 S1A C5 N5B 6.4(6) . . . . ?
C4 N3 N5B C5 -1.3(7) . . . . ?
C4 N3 C9 C5 -1.3(7) . . . . ?
C4 C1 C3 C2 -178.2(6) . . . . ?
C4 C3B C5 C9 -8.2(10) . . . . ?
C5 S1A C4 N3 -7.6(5) . . . . ?
C5 S1A C4 C1 178.4(5) . . . . ?
C5 C3B C4 N3 7.6(10) . . . . ?
C5 C3B C4 C1 -178.8(7) . . . . ?
C6 N1 N2 C8 2.3(6) . . . . ?
C6 N1 C10 C8 2.3(6) . . . . ?
C6 C6 C7 C8 -179.8(8) 2_656 . . . ?
C8 S2 C6 N1 2.1(5) . . . . ?
C8 S2 C6 C6 179.8(6) . . . 2_656 ?
C9 N3 C4 C1 -178.9(4) . . . . ?
C9 N3 C4 C3B -3.6(7) . . . . ?
C9A C10A C12A C13A 2.0(15) . . . . ?
C9A C10A C12A C17A -179.1(11) . . . . ?
C9B C10B C12B C13B -1(4) . . . . ?
C9B C10B C12B C17B -178(2) . . . . ?
C10 N1 C6 C6 179.4(5) . . . 2_656 ?
C10A C12A C13A C14A 179.6(9) . . . . ?
C10A C12A C17A C16A 178.6(9) . . . . ?
C10B C12B C13B C14B -178(2) . . . . ?
C10B C12B C17B C16B -178(2) . . . . ?
C11A C10A C12A C13A 179.9(10) . . . . ?
C11A C10A C12A C17A -1.2(14) . . . . ?
C11B C10B C12B C13B -175(2) . . . . ?
C11B C10B C12B C17B 8(3) . . . . ?
C12A C13A C14A C15A -0.1(15) . . . . ?
C12B C13B C14B C15B 0(4) . . . . ?
C13A C12A C17A C16A -2.5(13) . . . . ?
C13A C14A C15A C16A 1.3(14) . . . . ?
C13A C14A C15A C18A 178.5(9) . . . . ?
C13B C12B C17B C16B 5(3) . . . . ?
C13B C14B C15B C16B -1(3) . . . . ?
C13B C14B C15B C18B -179(2) . . . . ?
C14A C15A C16A C17A -3.2(13) . . . . ?
C14A C15A C18A C19A 3.1(15) . . . . ?
C14A C15A C18A C20A -178.2(9) . . . . ?
C14B C15B C16B C17B 4(3) . . . . ?
C14B C15B C18B C19B 1(4) . . . . ?
C14B C15B C18B C20B -179.5(17) . . . . ?
C15A C16A C17A C12A 3.8(14) . . . . ?
C15B C16B C17B C12B -6(3) . . . . ?
C16A C15A C18A C19A -179.8(9) . . . . ?
C16A C15A C18A C20A -1.0(14) . . . . ?
C16B C15B C18B C19B -177(2) . . . . ?
C16B C15B C18B C20B 3(3) . . . . ?
C17A C12A C13A C14A 0.6(14) . . . . ?
C17B C12B C13B C14B -1(4) . . . . ?
C18A C15A C16A C17A 179.5(9) . . . . ?
C18B C15B C16B C17B -178(2) . . . . ?
C21 C22 C24 C25 -4.6(18) . . . . ?
C21 C22 C24 C29 175.5(10) . . . . ?
C22 C24 C25 C26 179.0(12) . . . . ?
C22 C24 C29 C28 -179.7(13) . . . . ?
C23 C22 C24 C25 -179.9(11) . . . . ?
C23 C22 C24 C29 0.2(18) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C24 C29 C28 0.4(16) . . . . ?
C25 C26 C27 C28 -1.0(18) . . . . ?
C25 C26 C27 C30 -179.3(12) . . . . ?
C26 C27 C28 C29 0.3(19) . . . . ?
C26 C27 C30 C31 1.2(16) . . . . ?
C26 C27 C30 C32 -179.1(10) . . . . ?
C27 C28 C29 C24 0(2) . . . . ?
C28 C27 C30 C31 -177.0(11) . . . . ?
C28 C27 C30 C32 2.7(16) . . . . ?
C29 C24 C25 C26 -1.1(16) . . . . ?
C30 C27 C28 C29 178.6(12) . . . . ?

_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 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.620
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_structure2_230K
_database_code_depnum_ccdc_archive 'CCDC 2433955'
loop_
_audit_author_name
_audit_author_address
'Sandugash Yergeshbayeva'
;Florida State University
United States of America
;
_audit_update_record             
;
2025-03-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 3(C12 H4 N4)'
_chemical_formula_sum            'C54 H24 Fe N18 S6'
_chemical_formula_weight         1173.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC54H30N12S6
_chemical_oxdiff_usercomment     
'[Fe(4bt)3](TCNQ)3, same xtal as for 100K, sam orientation'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   33.1267(8)
_cell_length_b                   9.9158(2)
_cell_length_c                   15.8990(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.703(2)
_cell_angle_gamma                90
_cell_volume                     5147.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16748
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      33.5150
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 1 0.1228
-47 0 4 0.0602
46 2 -5 0.0439
9 0 21 0.1368
-22 -12 -1 0.1127
-10 0 -21 0.1261
21 13 -3 0.0904
42 -1 7 0.0261
-41 1 -7 0.0721

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.1
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
1.0006 -2.0005 1.0060 -0.0250 -0.0711 0.1330
-46.6971 0.2040 4.2354 0.2182 0.9081 0.3574
46.2094 1.7393 -5.4383 -0.2033 -0.8458 -0.4933
9.4022 0.1079 20.8799 0.8206 -0.5027 0.2719
-21.8108 -12.2598 -0.7385 -0.4000 0.2457 0.8830
-9.5992 -0.2298 -20.8422 -0.8228 0.5041 -0.2625
20.7122 12.5112 -2.7493 0.2711 -0.1667 -0.9480
41.5332 -1.2264 6.5729 0.1816 -0.9796 -0.0856
-41.2384 1.4852 -6.7816 -0.1819 0.9812 0.0644

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45635
_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         30.508
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(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    -13.00  38.00   0.50   78.74    --   11.39-102.00-143.00  102
  2  ω    -24.00  32.00   0.50   78.74    --   11.39 -77.00 -30.00  112
  3  ω     -1.00  58.00   0.50   78.74    --   11.39  57.00 150.00  118
  4  ω     -1.00  42.00   0.50   78.74    --   11.39 -99.00  60.00   86
  5  ω     -7.00  42.00   0.50   78.74    --   11.39 -99.00-180.00   98
  6  ω     -7.00  31.00   0.50   78.74    --   11.39 -99.00  30.00   76
  7  ω    -18.00  32.00   0.50   78.74    --   11.39 -77.00-120.00  100
  8  ω    -24.00  25.00   0.50   78.74    --   11.39 -77.00 -60.00   98
  9  ω    -19.00   9.00   0.50   78.74    --  -12.02 -77.00 120.00   56
 10  ω    -25.00   9.00   0.50   78.74    --  -12.02 -77.00-150.00   68
 11  ω    -59.00   1.00   0.50   78.74    --  -12.02 -57.00 -30.00  120
;
_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      -0.0009455000
_diffrn_orient_matrix_UB_12      0.0319241000
_diffrn_orient_matrix_UB_13      0.0395611000
_diffrn_orient_matrix_UB_21      -0.0207156000
_diffrn_orient_matrix_UB_22      0.0177067000
_diffrn_orient_matrix_UB_23      -0.0148393000
_diffrn_orient_matrix_UB_31      -0.0064480000
_diffrn_orient_matrix_UB_32      -0.0615292000
_diffrn_orient_matrix_UB_33      0.0162433000
_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                6090
_reflns_number_total             7852
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.74a 64-bit (release 17-11-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+3.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10B-N4B
 1.137 with sigma of 0.01
 C10-N4
 1.137 with sigma of 0.01
 C2-S1B
 1.73 with sigma of 0.01
 S1B-C1
 1.73 with sigma of 0.01
 S1-C1
 1.73 with sigma of 0.01
 S1-C2
 1.73 with sigma of 0.01
 C5-S2B
 1.73 with sigma of 0.01
 S2B-C6
 1.73 with sigma of 0.01
 S2-C5
 1.73 with sigma of 0.01
 S2-C6
 1.73 with sigma of 0.01
 C5-S2B \\sim S2B-C6
 with sigma of 0.02
 C5-S2 \\sim S2-C6
 with sigma of 0.02
 C17B-C16B \\sim C16B-C15B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S1B) = Uanis(S1)
Uanis(C10) = Uanis(C10B)
Uanis(N4) = Uanis(N4B)
Uanis(C16) = Uanis(C16B)
Uanis(C15) = Uanis(C15B)
Uanis(N6B) = Uanis(N6)
Uanis(S2B) = Uanis(S2)
Uanis(C14B) = Uanis(C14)
Uanis(C13B) = Uanis(C13)
Uanis(C20) = Uanis(C20B)
Uanis(C18B) = Uanis(C18)
Uanis(C17B) = Uanis(C17)
Uanis(C19) = Uanis(C19B)
Uanis(C21) = Uanis(C21B)
Uanis(N7) = Uanis(N7B)
Uanis(C11) = Uanis(C11B)
Uanis(C12) = Uanis(C12B)
Uanis(N5) = Uanis(N5B)
4. Others
 Sof(C19B)=Sof(N7B)=Sof(C11B)=Sof(C12B)=Sof(C21B)=Sof(C17B)=Sof(H17B)=
 Sof(C18B)=Sof(H18B)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=
 Sof(C16B)=Sof(N5B)=Sof(C10B)=Sof(N4B)=Sof(N6B)=Sof(C20B)=1-FVAR(1)
 Sof(N4)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(N6)=Sof(N7)=Sof(C16)=Sof(C13)=
 Sof(C11)=Sof(C20)=Sof(C10)=Sof(C19)=Sof(C18)=Sof(H18)=Sof(C21)=Sof(C17)=
 Sof(H17)=Sof(C12)=Sof(N5)=FVAR(1)
 Sof(S1B)=1-FVAR(2)
 Sof(S1)=FVAR(2)
 Sof(S2B)=1-FVAR(3)
 Sof(S2)=FVAR(3)
 Fixed Sof: N8(0.5) C27(0.5) H27(0.5) C23(0.5) C29(0.5) H29(0.5) C25(0.5)
 C22(0.5) N9(0.5) C24(0.5) C31(0.5) N10(0.5) N11(0.5) C28(0.5) C33(0.5)
 C32(0.5) C26(0.5) H26(0.5) C30(0.5) H30(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C6(H6), C18(H18), C8(H8), C27(H27), C7(H7), C29(H29),
 C5(H5), C1(H1), C17(H17), C2(H2), C17B(H17B), C18B(H18B), C14B(H14B),
 C15B(H15B), C26(H26), C30(H30)
;
_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 0.500000 0.28067(4) 0.250000 0.03194(10) Uani 1 2 d S T P . .
S2 S 0.6141(4) 0.020(2) 0.2788(5) 0.0567(5) Uani 0.13(2) 1 d D . P A 7
S1 S 0.4963(5) 0.2997(18) -0.0356(4) 0.0778(17) Uani 0.55(5) 1 d D . P B 3
N3 N 0.53948(4) 0.43455(16) 0.26650(10) 0.0387(3) Uani 1 1 d . . . . .
N2 N 0.54487(4) 0.14500(16) 0.25063(9) 0.0377(3) Uani 1 1 d . . . . .
N1 N 0.50042(5) 0.27082(17) 0.12440(10) 0.0414(3) Uani 1 1 d . . . . .
N4 N 0.67212(16) 0.4075(7) 0.2765(3) 0.0524(8) Uani 0.757(5) 1 d D . P C 1
C14 C 0.74202(9) 0.4018(5) 0.1235(3) 0.0314(7) Uani 0.757(5) 1 d . . P C 1
H14 H 0.745182 0.391295 0.183054 0.038 Uiso 0.757(5) 1 calc R U P C 1
C9 C 0.52226(5) 0.56162(19) 0.26111(12) 0.0402(4) Uani 1 1 d . . . . .
C15 C 0.77508(9) 0.3924(4) 0.0831(2) 0.0308(6) Uani 0.757(5) 1 d . . P C 1
H15 H 0.800991 0.375752 0.115731 0.037 Uiso 0.757(5) 1 calc R U P C 1
N6 N 0.87825(10) 0.3584(4) 0.0385(3) 0.0557(7) Uani 0.757(5) 1 d . . P C 1
N7 N 0.80085(11) 0.4080(4) -0.2109(2) 0.0533(8) Uani 0.757(5) 1 d . . P C 1
C4 C 0.55589(6) 0.1206(2) 0.17140(12) 0.0427(4) Uani 1 1 d . . . . .
C3 C 0.53045(6) 0.1884(2) 0.10050(12) 0.0461(4) Uani 1 1 d . . . . .
C6 C 0.56959(6) 0.0817(2) 0.31133(13) 0.0456(4) Uani 1 1 d D . . . .
H6 H 0.563942 0.070795 0.366925 0.055 Uiso 1 1 calc R U . A 7
C16 C 0.77170(10) 0.4071(3) -0.00730(19) 0.0304(6) Uani 0.757(5) 1 d . . P C 1
N8 N 0.6779(5) 0.241(2) 0.7458(10) 0.054(2) Uani 0.5 1 d . . P D -1
C13 C 0.70196(9) 0.4282(3) 0.07386(19) 0.0297(5) Uani 0.757(5) 1 d . . P C 1
C11 C 0.66751(10) 0.4382(4) 0.1138(2) 0.0358(6) Uani 0.757(5) 1 d . . P C 1
C20 C 0.84599(11) 0.3740(4) 0.0001(2) 0.0402(6) Uani 0.757(5) 1 d . . P C 1
C10 C 0.67068(10) 0.4209(4) 0.2045(2) 0.0385(6) Uani 0.757(5) 1 d D . P C 1
C19 C 0.80588(10) 0.3958(3) -0.04812(19) 0.0348(6) Uani 0.757(5) 1 d . . P C 1
C18 C 0.69870(10) 0.4442(3) -0.0168(2) 0.0344(6) Uani 0.757(5) 1 d . . P C 1
H18 H 0.673016 0.463125 -0.049786 0.041 Uiso 0.757(5) 1 calc R U P C 1
C8 C 0.54949(7) 0.6643(2) 0.27780(16) 0.0541(5) Uani 1 1 d . . . . .
H8 H 0.542548 0.756239 0.277238 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7818(2) 0.2801(10) 0.5561(6) 0.0342(15) Uani 0.5 1 d . . P D -1
H27 H 0.807248 0.296894 0.590507 0.041 Uiso 0.5 1 calc R U P D -1
C7 C 0.57968(6) 0.4427(2) 0.28665(14) 0.0491(4) Uani 1 1 d . . . . .
H7 H 0.596706 0.366246 0.293109 0.059 Uiso 1 1 calc R U . . .
C21 C 0.80318(11) 0.4032(3) -0.1382(2) 0.0397(6) Uani 0.757(5) 1 d . . P C 1
C23 C 0.6739(3) 0.2299(10) 0.5833(7) 0.0389(16) Uani 0.5 1 d . . P D -1
C29 C 0.7405(3) 0.2393(11) 0.4172(6) 0.0373(19) Uani 0.5 1 d . . P D -1
H29 H 0.738025 0.230907 0.357671 0.045 Uiso 0.5 1 calc R U P D -1
C5 C 0.58905(7) 0.0402(3) 0.17407(15) 0.0592(6) Uani 1 1 d D . . . .
H5 H 0.597428 0.000820 0.126052 0.071 Uiso 1 1 calc R U . A 7
C1 C 0.47901(6) 0.3302(3) 0.05764(13) 0.0577(6) Uani 1 1 d D . . . .
H1 H 0.458586 0.394510 0.061830 0.069 Uiso 1 1 calc R U . B 4
C17 C 0.73188(10) 0.4324(3) -0.05584(17) 0.0333(6) Uani 0.757(5) 1 d . . P C 1
H17 H 0.728751 0.441084 -0.115464 0.040 Uiso 0.757(5) 1 calc R U P C 1
C25 C 0.7084(2) 0.2431(9) 0.5443(6) 0.0331(16) Uani 0.5 1 d . . P D -1
C22 C 0.6758(3) 0.2381(14) 0.6729(8) 0.0414(19) Uani 0.5 1 d . . P D -1
C12 C 0.62711(10) 0.4608(3) 0.0692(2) 0.0465(7) Uani 0.757(5) 1 d . . P C 1
N5 N 0.59447(11) 0.4778(5) 0.0345(3) 0.0759(11) Uani 0.757(5) 1 d . . P C 1
N9 N 0.6026(3) 0.1805(11) 0.5002(6) 0.064(2) Uani 0.5 1 d . . P D -1
C2 C 0.53140(8) 0.1881(3) 0.01570(14) 0.0695(7) Uani 1 1 d D . . . .
H2 H 0.548860 0.134361 -0.011107 0.083 Uiso 1 1 calc R U . B 3
C24 C 0.6346(3) 0.2058(11) 0.5371(6) 0.0486(18) Uani 0.5 1 d . . P D -1
C19B C 0.7917(4) 0.4039(11) -0.0412(8) 0.0348(6) Uani 0.243(5) 1 d . . P C 2
N7B N 0.7858(4) 0.4199(15) -0.2068(9) 0.0533(8) Uani 0.243(5) 1 d . . P C 2
C11B C 0.6599(4) 0.4240(15) 0.1323(9) 0.0358(6) Uani 0.243(5) 1 d . . P C 2
C12B C 0.6172(3) 0.4441(13) 0.0907(9) 0.0465(7) Uani 0.243(5) 1 d . . P C 2
C21B C 0.7882(3) 0.4155(12) -0.1363(8) 0.0397(6) Uani 0.243(5) 1 d . . P C 2
C17B C 0.7171(4) 0.4273(10) -0.0450(7) 0.0333(6) Uani 0.243(5) 1 d D . P C 2
H17B H 0.711926 0.435870 -0.104690 0.040 Uiso 0.243(5) 1 calc R U P C 2
C18B C 0.6863(3) 0.4304(12) -0.0040(7) 0.0344(6) Uani 0.243(5) 1 d . . P C 2
H18B H 0.659896 0.439789 -0.036019 0.041 Uiso 0.243(5) 1 calc R U P C 2
C13B C 0.6902(3) 0.4204(10) 0.0877(7) 0.0297(5) Uani 0.243(5) 1 d . . P C 2
C14B C 0.7316(4) 0.4022(19) 0.1257(14) 0.0314(7) Uani 0.243(5) 1 d . . P C 2
H14B H 0.736207 0.392671 0.185398 0.038 Uiso 0.243(5) 1 calc R U P C 2
C15B C 0.7642(4) 0.3966(15) 0.0908(9) 0.0308(6) Uani 0.243(5) 1 d D . P C 2
H15B H 0.790251 0.383580 0.123788 0.037 Uiso 0.243(5) 1 calc R U P C 2
C16B C 0.7590(3) 0.4114(12) -0.0027(7) 0.0304(6) Uani 0.243(5) 1 d D . P C 2
N5B N 0.5832(4) 0.4657(17) 0.0594(11) 0.0759(11) Uani 0.243(5) 1 d . . P C 2
C10B C 0.6634(4) 0.4081(16) 0.2215(9) 0.0385(6) Uani 0.243(5) 1 d D . P C 2
N4B N 0.6669(6) 0.399(3) 0.2935(10) 0.0524(8) Uani 0.243(5) 1 d D . P C 2
N6B N 0.8661(4) 0.3840(16) 0.0333(11) 0.0557(7) Uani 0.243(5) 1 d . . P C 2
C20B C 0.8330(4) 0.3925(14) -0.0011(9) 0.0402(6) Uani 0.243(5) 1 d . . P C 2
S1B S 0.4915(4) 0.2805(17) -0.0372(5) 0.0778(17) Uani 0.45(5) 1 d D . P B 4
S2B S 0.60651(12) -0.0114(4) 0.27626(8) 0.0567(5) Uani 0.87(2) 1 d D . P A 8
C31 C 0.8150(3) 0.2738(11) 0.4291(7) 0.042(2) Uani 0.5 1 d . . P D -1
N10 N 0.8873(3) 0.2974(13) 0.5175(8) 0.090(3) Uani 0.5 1 d . . P D -1
N11 N 0.8146(6) 0.245(2) 0.2675(13) 0.068(3) Uani 0.5 1 d . . P D -1
C28 C 0.7798(3) 0.2648(10) 0.4663(7) 0.0342(15) Uani 0.5 1 d . . P D -1
C33 C 0.8144(3) 0.2584(14) 0.3386(9) 0.046(2) Uani 0.5 1 d . . P D -1
C32 C 0.8553(3) 0.2917(14) 0.4787(7) 0.059(3) Uani 0.5 1 d . . P D -1
C26 C 0.7479(3) 0.2711(11) 0.5930(7) 0.0342(15) Uani 0.5 1 d . . P D -1
H26 H 0.750403 0.283498 0.652262 0.041 Uiso 0.5 1 calc R U P D -1
C30 C 0.7064(3) 0.2269(10) 0.4542(6) 0.0377(16) Uani 0.5 1 d . . P D -1
H30 H 0.681104 0.207236 0.419828 0.045 Uiso 0.5 1 calc R U P D -1
S3 S 0.59825(2) 0.60228(6) 0.29999(4) 0.06020(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.9979(15) . ?
Fe1 N3 1.9979(15) 2_655 ?
Fe1 N2 2.0037(16) . ?
Fe1 N2 2.0036(16) 2_655 ?
Fe1 N1 2.0017(16) 2_655 ?
Fe1 N1 2.0017(16) . ?
S2 C6 1.754(8) . ?
S2 C5 1.743(8) . ?
S1 C1 1.703(7) . ?
S1 C2 1.710(7) . ?
N3 C9 1.380(2) . ?
N3 C7 1.319(2) . ?
N2 C4 1.390(2) . ?
N2 C6 1.315(2) . ?
N1 C3 1.389(3) . ?
N1 C1 1.312(3) . ?
N4 C10 1.144(4) . ?
C14 C15 1.364(4) . ?
C14 C13 1.449(4) . ?
C9 C9 1.458(3) 2_655 ?
C9 C8 1.356(3) . ?
C15 C16 1.430(4) . ?
N6 C20 1.148(4) . ?
N7 C21 1.147(5) . ?
C4 C3 1.454(3) . ?
C4 C5 1.352(3) . ?
C3 C2 1.354(3) . ?
C6 S2B 1.700(2) . ?
C16 C19 1.401(3) . ?
C16 C17 1.434(3) . ?
N8 C22 1.15(2) . ?
C13 C11 1.400(4) . ?
C13 C18 1.436(4) . ?
C11 C10 1.439(5) . ?
C11 C12 1.423(5) . ?
C20 C19 1.434(4) . ?
C19 C21 1.421(4) . ?
C18 C17 1.355(3) . ?
C8 S3 1.709(2) . ?
C27 C28 1.426(14) . ?
C27 C26 1.355(8) . ?
C7 S3 1.698(2) . ?
C23 C25 1.396(8) . ?
C23 C22 1.417(15) . ?
C23 C24 1.404(15) . ?
C29 C28 1.422(15) . ?
C29 C30 1.365(9) . ?
C5 S2B 1.709(3) . ?
C1 S1B 1.703(8) . ?
C25 C26 1.430(14) . ?
C25 C30 1.433(13) . ?
C12 N5 1.140(5) . ?
N9 C24 1.148(15) . ?
C2 S1B 1.709(8) . ?
C19B C21B 1.500(17) . ?
C19B C16B 1.335(12) . ?
C19B C20B 1.414(14) . ?
N7B C21B 1.112(18) . ?
C11B C12B 1.469(18) . ?
C11B C13B 1.325(12) . ?
C11B C10B 1.413(18) . ?
C12B N5B 1.172(18) . ?
C17B C18B 1.300(12) . ?
C17B C16B 1.443(11) . ?
C18B C13B 1.445(16) . ?
C13B C14B 1.414(15) . ?
C14B C15B 1.296(14) . ?
C15B C16B 1.474(15) . ?
C10B N4B 1.134(9) . ?
N6B C20B 1.141(15) . ?
C31 C28 1.397(8) . ?
C31 C33 1.444(16) . ?
C31 C32 1.441(17) . ?
N10 C32 1.134(18) . ?
N11 C33 1.14(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 80.42(8) . 2_655 ?
N3 Fe1 N2 169.14(6) 2_655 . ?
N3 Fe1 N2 92.49(6) 2_655 2_655 ?
N3 Fe1 N2 92.49(6) . . ?
N3 Fe1 N2 169.14(6) . 2_655 ?
N3 Fe1 N1 91.18(6) . 2_655 ?
N3 Fe1 N1 91.18(6) 2_655 . ?
N3 Fe1 N1 93.09(6) 2_655 2_655 ?
N3 Fe1 N1 93.09(6) . . ?
N2 Fe1 N2 95.64(9) 2_655 . ?
N1 Fe1 N2 80.93(6) 2_655 2_655 ?
N1 Fe1 N2 95.29(6) 2_655 . ?
N1 Fe1 N2 80.93(6) . . ?
N1 Fe1 N2 95.28(6) . 2_655 ?
N1 Fe1 N1 174.41(10) 2_655 . ?
C5 S2 C6 87.2(4) . . ?
C1 S1 C2 90.1(3) . . ?
C9 N3 Fe1 115.77(11) . . ?
C7 N3 Fe1 133.68(14) . . ?
C7 N3 C9 110.43(16) . . ?
C4 N2 Fe1 114.83(12) . . ?
C6 N2 Fe1 133.93(13) . . ?
C6 N2 C4 110.85(16) . . ?
C3 N1 Fe1 115.30(12) . . ?
C1 N1 Fe1 133.72(16) . . ?
C1 N1 C3 110.92(17) . . ?
C15 C14 C13 119.3(4) . . ?
N3 C9 C9 113.94(9) . 2_655 ?
C8 C9 N3 114.77(17) . . ?
C8 C9 C9 131.29(13) . 2_655 ?
C14 C15 C16 122.3(3) . . ?
N2 C4 C3 114.57(16) . . ?
C5 C4 N2 114.20(18) . . ?
C5 C4 C3 131.21(18) . . ?
N1 C3 C4 114.10(16) . . ?
C2 C3 N1 114.3(2) . . ?
C2 C3 C4 131.6(2) . . ?
N2 C6 S2 113.7(3) . . ?
N2 C6 S2B 114.32(15) . . ?
C15 C16 C17 117.9(2) . . ?
C19 C16 C15 121.7(2) . . ?
C19 C16 C17 120.4(2) . . ?
C11 C13 C14 120.5(3) . . ?
C11 C13 C18 121.2(3) . . ?
C18 C13 C14 118.3(3) . . ?
C13 C11 C10 121.3(3) . . ?
C13 C11 C12 123.7(3) . . ?
C12 C11 C10 115.0(3) . . ?
N6 C20 C19 179.0(4) . . ?
N4 C10 C11 178.2(4) . . ?
C16 C19 C20 120.8(3) . . ?
C16 C19 C21 123.0(3) . . ?
C21 C19 C20 116.2(2) . . ?
C17 C18 C13 121.4(2) . . ?
C9 C8 S3 110.16(17) . . ?
C26 C27 C28 121.7(8) . . ?
N3 C7 S3 114.66(16) . . ?
N7 C21 C19 179.4(4) . . ?
C25 C23 C22 122.7(8) . . ?
C25 C23 C24 122.7(8) . . ?
C24 C23 C22 114.6(7) . . ?
C30 C29 C28 121.8(8) . . ?
C4 C5 S2 110.6(3) . . ?
C4 C5 S2B 110.45(17) . . ?
N1 C1 S1 114.2(3) . . ?
N1 C1 S1B 114.1(3) . . ?
C18 C17 C16 120.8(2) . . ?
C23 C25 C26 121.4(8) . . ?
C23 C25 C30 122.0(7) . . ?
C26 C25 C30 116.6(7) . . ?
N8 C22 C23 178.0(17) . . ?
N5 C12 C11 178.8(4) . . ?
C3 C2 S1 110.2(3) . . ?
C3 C2 S1B 110.1(3) . . ?
N9 C24 C23 177.2(12) . . ?
C16B C19B C21B 121.8(10) . . ?
C16B C19B C20B 126.7(11) . . ?
C20B C19B C21B 111.4(10) . . ?
C13B C11B C12B 121.5(12) . . ?
C13B C11B C10B 126.4(13) . . ?
C10B C11B C12B 112.1(11) . . ?
N5B C12B C11B 176.9(17) . . ?
N7B C21B C19B 177.8(13) . . ?
C18B C17B C16B 122.9(10) . . ?
C17B C18B C13B 124.0(10) . . ?
C11B C13B C18B 126.2(10) . . ?
C11B C13B C14B 122.9(14) . . ?
C14B C13B C18B 110.9(11) . . ?
C15B C14B C13B 129.8(18) . . ?
C14B C15B C16B 117.6(14) . . ?
C19B C16B C17B 125.7(11) . . ?
C19B C16B C15B 119.3(9) . . ?
C17B C16B C15B 114.9(10) . . ?
N4B C10B C11B 178(2) . . ?
N6B C20B C19B 178.2(14) . . ?
C1 S1B C2 90.1(4) . . ?
C6 S2B C5 90.14(11) . . ?
C28 C31 C33 122.8(9) . . ?
C28 C31 C32 122.6(8) . . ?
C32 C31 C33 114.5(7) . . ?
C29 C28 C27 116.9(7) . . ?
C31 C28 C27 121.1(9) . . ?
C31 C28 C29 122.1(8) . . ?
N11 C33 C31 178.7(14) . . ?
N10 C32 C31 175.7(14) . . ?
C27 C26 C25 121.8(9) . . ?
C29 C30 C25 121.2(8) . . ?
C7 S3 C8 89.98(10) . . ?

_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_structure2_295K
_database_code_depnum_ccdc_archive 'CCDC 2433954'
loop_
_audit_author_name
_audit_author_address
'Sandugash Yergeshbayeva'
;Florida State University
United States of America
;
_audit_update_record             
;
2025-03-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 3(C12 H4 N4)'
_chemical_formula_sum            'C54 H24 Fe N18 S6'
_chemical_formula_weight         1173.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C30 H30 N12 S6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   33.4089(10)
_cell_length_b                   9.8946(4)
_cell_length_c                   15.9778(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.860(3)
_cell_angle_gamma                90
_cell_volume                     5203.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    298.0(4)
_cell_measurement_theta_max      28.4480
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 0 0.1154
-2 1 0 0.1154
1 0 0 0.0305
-1 0 0 0.0707
2 -2 1 0.1386
1 -2 1 0.1432
-2 -2 1 0.1538
-2 -1 0 0.1361
2 1 0 0.1118
2 -1 2 0.1271
-2 1 -2 0.1728
2 0 1 0.0902
-2 0 -1 0.1213
0 -1 1 0.1528
1 1 -1 0.1601
-1 0 -2 0.1420
1 0 2 0.1280
-2 -1 -1 0.1256
-2 -1 -2 0.1376
-2 -1 2 0.1503
-1 -1 -2 0.1426
-2 -1 1 0.1557
-1 0 2 0.1467
-1 -1 -1 0.1309
-2 -2 -1 0.1360
2 2 1 0.1404
0 -1 -2 0.1451
-1 -2 -2 0.1332
-1 0 1 0.1500
1 0 -1 0.1437
1 -1 -2 0.1476

_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.101
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
2.0000 -1.0000 -0.0000 -0.0689 -0.0122 0.0458
-2.0000 1.0000 0.0000 0.0689 0.0122 -0.0458
1.0000 0.0000 0.0000 -0.0184 -0.0064 -0.0091
-1.0000 -0.0000 -0.0000 0.0184 0.0064 0.0091
2.0000 -2.0000 1.0000 -0.0960 -0.0562 0.1130
1.0000 -2.0000 1.0000 -0.0776 -0.0497 0.1221
-2.0001 -2.0000 1.0000 -0.0223 -0.0304 0.1495
-2.0001 -1.0000 -0.0000 0.0047 0.0136 0.0824
2.0001 1.0000 0.0000 -0.0047 -0.0136 -0.0824
2.0000 -1.0000 2.0000 -0.0589 -0.1016 0.0520
-2.0000 1.0000 -2.0000 0.0589 0.1016 -0.0520
2.0000 0.0000 1.0000 -0.0318 -0.0576 -0.0152
-2.0000 -0.0000 -1.0000 0.0318 0.0576 0.0152
-0.0000 -1.0000 1.0000 -0.0271 -0.0440 0.0672
1.0001 1.0000 -1.0000 0.0087 0.0376 -0.0763
-1.0000 -0.0000 -2.0000 0.0084 0.0958 0.0030
1.0000 0.0000 2.0000 -0.0084 -0.0958 -0.0030
-2.0000 -1.0000 -1.0000 -0.0003 0.0583 0.0793
-2.0000 -1.0000 -2.0000 -0.0053 0.1030 0.0763
-2.0001 -1.0000 2.0000 0.0147 -0.0758 0.0885
-1.0000 -1.0000 -2.0000 -0.0237 0.0965 0.0671
-2.0001 -1.0000 1.0000 0.0097 -0.0311 0.0854
-1.0001 -0.0000 2.0000 0.0284 -0.0830 0.0152
-1.0000 -1.0000 -1.0000 -0.0187 0.0518 0.0702
-2.0000 -2.0000 -1.0000 -0.0323 0.0590 0.1434
2.0000 2.0000 1.0000 0.0323 -0.0590 -0.1434
0.0001 -1.0000 -2.0000 -0.0421 0.0901 0.0580
-1.0000 -2.0000 -2.0000 -0.0558 0.0972 0.1312
-1.0001 -0.0000 1.0000 0.0234 -0.0383 0.0122
1.0001 0.0000 -1.0000 -0.0234 0.0383 -0.0122
1.0001 -1.0000 -2.0000 -0.0605 0.0837 0.0489

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19052
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   5.00   0.50  125.73    --   -4.49 -35.00 -80.00  164
  2  ω    -11.00  64.00   0.50  125.73    --   -4.49  35.00  76.00  150
  3  ω     -7.00  27.00   0.50  125.73    --   -4.49 -99.00 -30.00   68
  4  ω    -25.00  17.00   0.50  125.73    --   -4.49 -77.00-150.00   84
;
_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      -0.0184211000
_diffrn_orient_matrix_UB_12      0.0320951000
_diffrn_orient_matrix_UB_13      0.0049996000
_diffrn_orient_matrix_UB_21      -0.0064297000
_diffrn_orient_matrix_UB_22      -0.0007011000
_diffrn_orient_matrix_UB_23      -0.0446986000
_diffrn_orient_matrix_UB_31      -0.0091277000
_diffrn_orient_matrix_UB_32      -0.0641036000
_diffrn_orient_matrix_UB_33      0.0030516000
_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                4000
_reflns_number_total             5774
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.74a 64-bit (release 17-11-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.030
_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)+(0.0756P)²+5.4426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-S1B \\sim C2-S1A
 with sigma of 0.02
 C1-S1A \\sim S1A-C2
 with sigma of 0.02
 C5-S2B \\sim S2B-C6
 with sigma of 0.02
 C5-S2A \\sim S2A-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S1B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(S1A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(S2A) = Uanis(S2B)
Uanis(S1B) = Uanis(S1A)
Uanis(C14A) = Uanis(C14B)
Uanis(N4B) = Uanis(N4A)
Uanis(C10B) = Uanis(C10A)
Uanis(C11B) = Uanis(C11A)
Uanis(C12B) = Uanis(C12A)
Uanis(N5B) = Uanis(N5A)
Uanis(C13B) = Uanis(C13A)
Uanis(C15B) = Uanis(C15A)
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19B) = Uanis(C19A)
Uanis(C20A) = Uanis(C20B)
Uanis(C21B) = Uanis(C21A)
Uanis(N6A) = Uanis(N6B)
Uanis(N7A) = Uanis(N7B)
4. Others
 Sof(S1B)=1-FVAR(1)
 Sof(S1A)=FVAR(1)
 Sof(S2B)=1-FVAR(2)
 Sof(S2A)=FVAR(2)
 Sof(C16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C13B)=Sof(N7B)=
 Sof(C15B)=Sof(H15B)=Sof(N5B)=Sof(C21B)=Sof(C20B)=Sof(C11B)=Sof(C14B)=Sof(H14B)=
 Sof(C10B)=Sof(N6B)=Sof(C12B)=Sof(N4B)=Sof(C19B)=1-FVAR(3)
 Sof(C14A)=Sof(H14A)=Sof(N4A)=Sof(C15A)=Sof(H15A)=Sof(N7A)=Sof(N6A)=Sof(C13A)=
 Sof(C11A)=Sof(C10A)=Sof(C18A)=Sof(H18A)=Sof(C21A)=Sof(C20A)=Sof(C19A)=
 Sof(C12A)=Sof(N5A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=FVAR(3)
 Fixed Sof: C28(0.5) C27(0.5) H27(0.5) C29(0.5) H29(0.5) C31(0.5) N10(0.5)
 N11(0.5) C33(0.5) C32(0.5) C30(0.5) H30(0.5) C25(0.5) C26(0.5) H26(0.5)
 C23(0.5) C24(0.5) N8(0.5) C22(0.5) N9(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C15A(H15A), C18A(H18A), C6(H6), C17B(H17B), C9(H9), C8(H8),
 C5(H5), C1(H1), C2(H2), C18B(H18B), C15B(H15B), C14B(H14B), C17A(H17A),
 C27(H27), C29(H29), C30(H30), C26(H26)
;
_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 0.500000 0.71449(7) 0.750000 0.0561(2) Uani 1 2 d S T P . .
S3 S 0.40304(3) 0.37317(13) 0.69675(7) 0.0915(4) Uani 1 1 d . . . A 5
S2A S 0.6126(3) 0.9980(10) 0.77399(17) 0.0845(13) Uani 0.82(4) 1 d D . P B 3
S1A S 0.49714(19) 0.7254(9) 0.45805(16) 0.1249(13) Uani 0.92(3) 1 d D U P C 1
N3 N 0.45993(7) 0.5447(3) 0.72722(16) 0.0633(7) Uani 1 1 d . . . . .
N2 N 0.54925(7) 0.8535(3) 0.74933(15) 0.0625(6) Uani 1 1 d . . . . .
N1 N 0.50200(7) 0.7345(3) 0.61790(17) 0.0687(7) Uani 1 1 d . . . . .
C14A C 0.2604(3) 0.6025(15) 0.8740(9) 0.0453(16) Uani 0.653(8) 1 d . . P D 7
H14A H 0.257506 0.614295 0.815545 0.054 Uiso 0.653(8) 1 calc R U P D 7
N4A N 0.3314(6) 0.612(2) 0.7186(14) 0.078(2) Uani 0.653(8) 1 d . . P D 7
C7 C 0.47785(8) 0.4198(4) 0.73754(18) 0.0597(8) Uani 1 1 d . . . . .
C15A C 0.2274(2) 0.6060(13) 0.9179(8) 0.0431(17) Uani 0.653(8) 1 d . . P D 7
H15A H 0.201574 0.616324 0.885993 0.052 Uiso 0.653(8) 1 calc R U P D 7
N7A N 0.2012(2) 0.5866(10) 1.2091(6) 0.0685(16) Uani 0.653(8) 1 d . . P D 7
N6A N 0.1242(2) 0.6291(13) 0.9624(8) 0.0719(17) Uani 0.653(8) 1 d . . P D 7
C13A C 0.30000(19) 0.5786(8) 0.9284(5) 0.0405(14) Uani 0.653(8) 1 d . . P D 7
C11A C 0.3349(3) 0.5697(11) 0.8903(6) 0.0478(18) Uani 0.653(8) 1 d . . P D 7
C16B C 0.2437(4) 0.5836(17) 1.0072(14) 0.0410(14) Uani 0.347(8) 1 d . . P D 8
C10A C 0.3315(3) 0.5848(12) 0.7996(7) 0.0542(17) Uani 0.653(8) 1 d . . P D 7
C18A C 0.3034(2) 0.5652(9) 1.0190(5) 0.0471(17) Uani 0.653(8) 1 d . . P D 7
H18A H 0.328780 0.551492 1.052099 0.057 Uiso 0.653(8) 1 calc R U P D 7
C4 C 0.55967(10) 0.8761(4) 0.6703(2) 0.0652(8) Uani 1 1 d . . . . .
C21A C 0.19936(19) 0.5923(8) 1.1369(6) 0.0514(14) Uani 0.653(8) 1 d . . P D 7
C20A C 0.1564(2) 0.6162(12) 0.9988(8) 0.0535(17) Uani 0.653(8) 1 d . . P D 7
C19A C 0.1965(2) 0.6010(8) 1.0476(5) 0.0451(14) Uani 0.653(8) 1 d . . P D 7
C3 C 0.53313(9) 0.8149(4) 0.59852(19) 0.0697(9) Uani 1 1 d . . . . .
C6 C 0.57558(10) 0.9105(4) 0.8087(2) 0.0710(9) Uani 1 1 d D . . . .
H6 H 0.573958 0.903209 0.866012 0.085 Uiso 1 1 calc R U . B 3
C17B C 0.2841(5) 0.5768(17) 1.0442(11) 0.0443(15) Uani 0.347(8) 1 d . . P D 8
H17B H 0.289871 0.577491 1.103212 0.053 Uiso 0.347(8) 1 calc R U P D 8
C9 C 0.42052(9) 0.5325(4) 0.7049(2) 0.0771(10) Uani 1 1 d . . . . .
H9 H 0.403412 0.606976 0.694412 0.093 Uiso 1 1 calc R U . A 5
C8 C 0.45175(11) 0.3153(4) 0.7238(3) 0.0789(10) Uani 1 1 d . . . . .
H8 H 0.459153 0.224671 0.728398 0.095 Uiso 1 1 calc R U . A 5
C5 C 0.59370(12) 0.9497(5) 0.6728(2) 0.0891(12) Uani 1 1 d D . . . .
H5 H 0.605321 0.971175 0.625570 0.107 Uiso 1 1 calc R U . B 3
C12A C 0.3742(2) 0.5475(9) 0.9352(6) 0.0623(16) Uani 0.653(8) 1 d . . P D 7
C1 C 0.48101(11) 0.6842(5) 0.5491(2) 0.0930(13) Uani 1 1 d D . . . .
H1 H 0.463776 0.610084 0.547702 0.112 Uiso 1 1 calc R U . C 2
N5A N 0.4069(3) 0.5315(12) 0.9735(6) 0.098(2) Uani 0.653(8) 1 d . . P D 7
C2 C 0.53434(13) 0.8226(6) 0.5144(2) 0.1044(16) Uani 1 1 d D . . . .
H2 H 0.556063 0.851626 0.489638 0.125 Uiso 1 1 calc R U . C 2
S1B S 0.4889(12) 0.769(9) 0.464(2) 0.1249(13) Uani 0.08(3) 1 d D U P C 2
S2B S 0.6215(7) 0.965(3) 0.7760(8) 0.0845(13) Uani 0.18(4) 1 d D . P B 4
C16A C 0.23058(19) 0.5952(8) 1.0049(6) 0.0410(14) Uani 0.653(8) 1 d . . P D 7
C18B C 0.3154(5) 0.569(2) 1.0036(12) 0.0471(17) Uani 0.347(8) 1 d . . P D 8
H18B H 0.341085 0.554734 1.035167 0.057 Uiso 0.347(8) 1 calc R U P D 8
C13B C 0.3116(5) 0.5827(17) 0.9140(11) 0.0405(14) Uani 0.347(8) 1 d . . P D 8
N7B N 0.2160(5) 0.571(2) 1.2049(14) 0.0685(16) Uani 0.347(8) 1 d . . P D 8
C15B C 0.2384(5) 0.603(3) 0.9095(18) 0.0431(17) Uani 0.347(8) 1 d . . P D 8
H15B H 0.213408 0.620522 0.875462 0.052 Uiso 0.347(8) 1 calc R U P D 8
N5B N 0.4159(6) 0.536(3) 0.9408(13) 0.098(2) Uani 0.347(8) 1 d . . P D 8
C21B C 0.2139(4) 0.5809(18) 1.1340(12) 0.0514(14) Uani 0.347(8) 1 d . . P D 8
C20B C 0.1695(5) 0.602(3) 0.9994(18) 0.0535(17) Uani 0.347(8) 1 d . . P D 8
C11B C 0.3419(8) 0.580(2) 0.8683(12) 0.0478(18) Uani 0.347(8) 1 d . . P D 8
C14B C 0.2702(7) 0.593(3) 0.882(2) 0.0453(16) Uani 0.347(8) 1 d . . P D 8
H14B H 0.265523 0.593021 0.822457 0.054 Uiso 0.347(8) 1 calc R U P D 8
C10B C 0.3399(6) 0.603(3) 0.7834(17) 0.0542(17) Uani 0.347(8) 1 d . . P D 8
N6B N 0.1358(6) 0.606(3) 0.9618(19) 0.0719(17) Uani 0.347(8) 1 d . . P D 8
C12B C 0.3846(5) 0.559(2) 0.9127(12) 0.0623(16) Uani 0.347(8) 1 d . . P D 8
C17A C 0.2702(2) 0.5722(7) 1.0567(5) 0.0443(15) Uani 0.653(8) 1 d . . P D 7
H17A H 0.272735 0.562404 1.115213 0.053 Uiso 0.653(8) 1 calc R U P D 7
N4B N 0.3344(13) 0.582(4) 0.731(3) 0.078(2) Uani 0.347(8) 1 d . . P D 8
C19B C 0.2102(4) 0.5930(17) 1.0402(13) 0.0451(14) Uani 0.347(8) 1 d . . P D 8
C28 C 0.2071(3) 0.2556(8) 1.0476(6) 0.041(2) Uani 0.5 1 d . . P E -1
C27 C 0.2467(3) 0.2364(12) 1.0946(7) 0.044(2) Uani 0.5 1 d . . P E -1
H27 H 0.250141 0.229866 1.153430 0.053 Uiso 0.5 1 calc R U P E -1
C29 C 0.2042(3) 0.2706(11) 0.9565(7) 0.046(2) Uani 0.5 1 d . . P E -1
H29 H 0.178875 0.285110 0.923064 0.055 Uiso 0.5 1 calc R U P E -1
C31 C 0.1733(3) 0.2623(11) 1.0880(8) 0.050(2) Uani 0.5 1 d . . P E -1
N10 N 0.1014(3) 0.3118(12) 1.0051(7) 0.087(3) Uani 0.5 1 d . . P E -1
N11 N 0.1791(4) 0.2489(18) 1.2496(10) 0.071(3) Uani 0.5 1 d . . P E -1
C33 C 0.1332(3) 0.2876(11) 1.0413(7) 0.062(2) Uani 0.5 1 d . . P E -1
C32 C 0.1759(3) 0.2533(12) 1.1755(10) 0.055(2) Uani 0.5 1 d . . P E -1
C30 C 0.2371(3) 0.2641(9) 0.9200(6) 0.046(3) Uani 0.5 1 d . . P E -1
H30 H 0.234183 0.274062 0.861422 0.055 Uiso 0.5 1 calc R U P E -1
C25 C 0.2770(3) 0.2422(10) 0.9679(8) 0.0431(19) Uani 0.5 1 d . . P E -1
C26 C 0.2791(3) 0.2275(10) 1.0560(7) 0.047(3) Uani 0.5 1 d . . P E -1
H26 H 0.304337 0.210757 1.089240 0.056 Uiso 0.5 1 calc R U P E -1
C23 C 0.3108(3) 0.2375(9) 0.9292(6) 0.050(3) Uani 0.5 1 d . . P E -1
C24 C 0.3095(3) 0.2521(12) 0.8379(10) 0.060(3) Uani 0.5 1 d . . P E -1
N8 N 0.3099(5) 0.2662(19) 0.7689(11) 0.078(3) Uani 0.5 1 d . . P E -1
C22 C 0.3508(3) 0.2262(12) 0.9766(7) 0.069(3) Uani 0.5 1 d . . P E -1
N9 N 0.3833(3) 0.2202(13) 1.0158(9) 0.102(3) Uani 0.5 1 d . . P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.140(3) 2_656 ?
Fe1 N3 2.140(3) . ?
Fe1 N2 2.146(3) . ?
Fe1 N2 2.146(3) 2_656 ?
Fe1 N1 2.132(3) 2_656 ?
Fe1 N1 2.132(3) . ?
S3 C9 1.679(4) . ?
S3 C8 1.709(4) . ?
S2A C6 1.678(5) . ?
S2A C5 1.701(5) . ?
S1A C1 1.685(5) . ?
S1A C2 1.702(5) . ?
N3 C7 1.371(4) . ?
N3 C9 1.309(4) . ?
N2 C4 1.384(4) . ?
N2 C6 1.306(4) . ?
N1 C3 1.386(4) . ?
N1 C1 1.298(4) . ?
C14A C15A 1.404(15) . ?
C14A C13A 1.472(9) . ?
N4A C10A 1.32(2) . ?
C7 C7 1.465(5) 2_656 ?
C7 C8 1.346(5) . ?
C15A C16A 1.380(14) . ?
N7A C21A 1.148(12) . ?
N6A C20A 1.138(13) . ?
C13A C11A 1.407(8) . ?
C13A C18A 1.438(11) . ?
C11A C10A 1.443(12) . ?
C11A C12A 1.400(15) . ?
C16B C17B 1.378(18) . ?
C16B C15B 1.55(3) . ?
C16B C19B 1.318(16) . ?
C18A C17A 1.349(6) . ?
C4 C3 1.456(5) . ?
C4 C5 1.345(5) . ?
C21A C19A 1.416(12) . ?
C20A C19A 1.437(9) . ?
C19A C16A 1.426(8) . ?
C3 C2 1.353(5) . ?
C6 S2B 1.788(17) . ?
C17B C18B 1.324(15) . ?
C5 S2B 1.755(17) . ?
C12A N5A 1.169(13) . ?
C1 S1B 1.66(4) . ?
C2 S1B 1.679(16) . ?
C16A C17A 1.455(7) . ?
C18B C13B 1.42(3) . ?
C13B C11B 1.348(16) . ?
C13B C14B 1.39(2) . ?
N7B C21B 1.13(3) . ?
C15B C14B 1.23(3) . ?
N5B C12B 1.09(3) . ?
C21B C19B 1.49(3) . ?
C20B N6B 1.18(3) . ?
C20B C19B 1.41(2) . ?
C11B C10B 1.36(3) . ?
C11B C12B 1.49(3) . ?
C10B N4B 0.85(6) . ?
C28 C27 1.416(16) . ?
C28 C29 1.448(15) . ?
C28 C31 1.397(11) . ?
C27 C26 1.339(11) . ?
C29 C30 1.334(11) . ?
C31 C33 1.438(16) . ?
C31 C32 1.39(2) . ?
N10 C33 1.144(17) . ?
N11 C32 1.17(3) . ?
C30 C25 1.434(16) . ?
C25 C26 1.405(17) . ?
C25 C23 1.378(11) . ?
C23 C24 1.459(17) . ?
C23 C22 1.422(15) . ?
C24 N8 1.11(2) . ?
C22 N9 1.159(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 76.54(14) 2_656 . ?
N3 Fe1 N2 163.76(10) . . ?
N3 Fe1 N2 163.76(10) 2_656 2_656 ?
N3 Fe1 N2 92.66(10) . 2_656 ?
N3 Fe1 N2 92.66(10) 2_656 . ?
N2 Fe1 N2 100.27(15) 2_656 . ?
N1 Fe1 N3 96.69(10) 2_656 . ?
N1 Fe1 N3 91.66(10) 2_656 2_656 ?
N1 Fe1 N3 91.66(10) . . ?
N1 Fe1 N3 96.69(10) . 2_656 ?
N1 Fe1 N2 95.71(10) 2_656 . ?
N1 Fe1 N2 77.39(10) . . ?
N1 Fe1 N2 77.39(10) 2_656 2_656 ?
N1 Fe1 N2 95.71(10) . 2_656 ?
N1 Fe1 N1 169.37(17) . 2_656 ?
C9 S3 C8 89.50(18) . . ?
C6 S2A C5 89.7(2) . . ?
C1 S1A C2 89.6(2) . . ?
C7 N3 Fe1 116.09(18) . . ?
C9 N3 Fe1 133.5(3) . . ?
C9 N3 C7 110.4(3) . . ?
C4 N2 Fe1 114.9(2) . . ?
C6 N2 Fe1 134.0(2) . . ?
C6 N2 C4 110.4(3) . . ?
C3 N1 Fe1 115.22(19) . . ?
C1 N1 Fe1 134.4(3) . . ?
C1 N1 C3 110.4(3) . . ?
C15A C14A C13A 114.3(10) . . ?
N3 C7 C7 115.64(15) . 2_656 ?
C8 C7 N3 114.5(3) . . ?
C8 C7 C7 129.8(2) . 2_656 ?
C16A C15A C14A 124.7(7) . . ?
C11A C13A C14A 118.8(10) . . ?
C11A C13A C18A 120.1(7) . . ?
C18A C13A C14A 121.1(7) . . ?
C13A C11A C10A 120.0(9) . . ?
C12A C11A C13A 124.1(7) . . ?
C12A C11A C10A 115.8(6) . . ?
C17B C16B C15B 111.9(16) . . ?
C19B C16B C17B 131.9(19) . . ?
C19B C16B C15B 115.7(13) . . ?
N4A C10A C11A 172.7(14) . . ?
C17A C18A C13A 121.0(7) . . ?
N2 C4 C3 115.9(3) . . ?
C5 C4 N2 113.9(3) . . ?
C5 C4 C3 130.2(3) . . ?
N7A C21A C19A 178.9(7) . . ?
N6A C20A C19A 178.0(11) . . ?
C21A C19A C20A 116.7(6) . . ?
C21A C19A C16A 123.9(6) . . ?
C16A C19A C20A 119.5(7) . . ?
N1 C3 C4 116.2(3) . . ?
C2 C3 N1 113.9(3) . . ?
C2 C3 C4 129.9(4) . . ?
N2 C6 S2A 115.2(3) . . ?
N2 C6 S2B 115.1(5) . . ?
C18B C17B C16B 126(2) . . ?
N3 C9 S3 115.3(3) . . ?
C7 C8 S3 110.3(3) . . ?
C4 C5 S2A 110.7(3) . . ?
C4 C5 S2B 112.6(5) . . ?
N5A C12A C11A 178.6(11) . . ?
N1 C1 S1A 115.6(3) . . ?
N1 C1 S1B 111.3(15) . . ?
C3 C2 S1A 110.5(3) . . ?
C3 C2 S1B 106.5(13) . . ?
C1 S1B C2 91.2(15) . . ?
C5 S2B C6 84.5(9) . . ?
C15A C16A C19A 123.3(5) . . ?
C15A C16A C17A 119.3(6) . . ?
C19A C16A C17A 117.3(7) . . ?
C17B C18B C13B 123.1(18) . . ?
C11B C13B C18B 126.7(16) . . ?
C11B C13B C14B 126(2) . . ?
C14B C13B C18B 107.1(19) . . ?
C14B C15B C16B 113.5(19) . . ?
N7B C21B C19B 178.8(15) . . ?
N6B C20B C19B 177(2) . . ?
C13B C11B C10B 128(2) . . ?
C13B C11B C12B 119.4(17) . . ?
C10B C11B C12B 112.1(16) . . ?
C15B C14B C13B 137(3) . . ?
N4B C10B C11B 155(4) . . ?
N5B C12B C11B 174(2) . . ?
C18A C17A C16A 119.4(7) . . ?
C16B C19B C21B 117.9(15) . . ?
C16B C19B C20B 129.7(17) . . ?
C20B C19B C21B 112.2(15) . . ?
C27 C28 C29 116.3(9) . . ?
C31 C28 C27 121.1(10) . . ?
C31 C28 C29 122.5(9) . . ?
C26 C27 C28 121.4(12) . . ?
C30 C29 C28 120.9(10) . . ?
C28 C31 C33 121.5(10) . . ?
C32 C31 C28 123.0(10) . . ?
C32 C31 C33 115.3(8) . . ?
N10 C33 C31 177.8(12) . . ?
N11 C32 C31 177.9(13) . . ?
C29 C30 C25 122.4(9) . . ?
C26 C25 C30 115.7(7) . . ?
C23 C25 C30 121.6(11) . . ?
C23 C25 C26 122.8(11) . . ?
C27 C26 C25 123.2(11) . . ?
C25 C23 C24 123.9(10) . . ?
C25 C23 C22 122.0(10) . . ?
C22 C23 C24 113.9(10) . . ?
N8 C24 C23 177.0(14) . . ?
N9 C22 C23 178.3(14) . . ?

_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 3.201
_oxdiff_exptl_absorpt_empirical_full_min 0.452
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_structure2_100K
_database_code_depnum_ccdc_archive 'CCDC 2433957'
loop_
_audit_author_name
_audit_author_address
'Sandugash Yergeshbayeva'
;Florida State University
United States of America
;
_audit_update_record             
;
2025-03-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 3(C12 H4 N4)'
_chemical_formula_sum            'C54 H24 Fe N18 S6'
_chemical_formula_weight         1173.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   33.0830(6)
_cell_length_b                   9.7943(2)
_cell_length_c                   15.7944(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.523(2)
_cell_angle_gamma                90
_cell_volume                     5047.25(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21261
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      33.7460
_cell_measurement_theta_min      3.4700
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49904
_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         30.508
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6466
_reflns_number_total             7690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.027
_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)+(0.0533P)²+7.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S1A) = Uanis(S1B)
Uanis(N4B) = Uanis(N4)
Uanis(S2B) = Uanis(S2A)
Uanis(C10B) = Uanis(C10A)
Uanis(C11B) = Uanis(C11A)
Uanis(S3A) = Uanis(S3B)
Uanis(C12B) = Uanis(C12A)
Uanis(N5B) = Uanis(N5)
Uanis(C13B) = Uanis(C13A)
Uanis(C14B) = Uanis(C14A)
Uanis(C15B) = Uanis(C15A)
Uanis(C16B) = Uanis(C16A)
Uanis(C17B) = Uanis(C17A)
Uanis(C18B) = Uanis(C18A)
Uanis(C19B) = Uanis(C19A)
Uanis(C20B) = Uanis(C20A)
Uanis(N6B) = Uanis(N6)
Uanis(C21B) = Uanis(C21A)
Uanis(N7B) = Uanis(N7)
3. Others
 Sof(S1B)=1-FVAR(1)
 Sof(S1A)=FVAR(1)
 Sof(S2B)=1-FVAR(2)
 Sof(S2A)=FVAR(2)
 Sof(S3B)=1-FVAR(3)
 Sof(S3A)=FVAR(3)
 Sof(C18B)=Sof(H18B)=Sof(N7B)=Sof(C17B)=Sof(H17B)=Sof(C11B)=Sof(C12B)=
 Sof(C21B)=Sof(N5B)=Sof(C19B)=Sof(C15B)=Sof(H15B)=Sof(C10B)=Sof(C13B)=Sof(C16B)=
 Sof(N6B)=Sof(N4B)=Sof(C14B)=Sof(H14B)=Sof(C20B)=1-FVAR(4)
 Sof(N4)=Sof(N7)=Sof(N6)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(C19A)=Sof(C10A)=Sof(C11A)=Sof(C13A)=Sof(C20A)=Sof(C18A)=Sof(H18A)=
 Sof(C21A)=Sof(N5)=Sof(C17A)=Sof(H17A)=Sof(C12A)=FVAR(4)
 Fixed Sof: C23(0.5) C25(0.5) C30(0.5) H30(0.5) C26(0.5) H26(0.5) C24(0.5)
 N9(0.5) C27(0.5) H27(0.5) C29(0.5) H29(0.5) C28(0.5) C31(0.5) C32(0.5)
 N10(0.5) N11(0.5) C33(0.5) N8(0.5) C22(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C14A(H14A), C15A(H15A), C8(H8), C9(H9), C1(H1), C5(H5), C18A(H18A),
 C2(H2), C17A(H17A), C18B(H18B), C17B(H17B), C15B(H15B), C14B(H14B), C30(H30),
 C26(H26), C27(H27), C29(H29)
;
_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 0.500000 0.72199(3) 0.250000 0.02004(8) Uani 1 2 d S T P . .
S3A S 0.40115(12) 0.3987(3) 0.1998(2) 0.0318(4) Uani 0.92(3) 1 d . . P A 5
S2A S 0.60819(12) 1.0081(6) 0.2800(4) 0.0321(6) Uani 0.77(3) 1 d . . P B 3
S1A S 0.49236(6) 0.6966(3) -0.03650(9) 0.0375(4) Uani 0.673(6) 1 d . . P C 1
N3 N 0.46046(4) 0.56914(15) 0.23395(8) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.54451(4) 0.85808(15) 0.25109(8) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.50024(4) 0.73035(16) 0.12484(9) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.32807(15) 0.5912(5) 0.2217(3) 0.0295(7) Uani 0.728(3) 1 d . . P D 7
C7 C 0.47772(5) 0.43979(18) 0.23889(10) 0.0250(3) Uani 1 1 d . . . . .
C6 C 0.56919(5) 0.92231(18) 0.31217(11) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.568316 0.914364 0.371783 0.033 Uiso 1 1 calc R U . B 4
N7 N 0.19855(8) 0.5924(3) 0.71283(17) 0.0301(5) Uani 0.728(3) 1 d . . P D 7
N6 N 0.12125(8) 0.6424(3) 0.46123(19) 0.0331(5) Uani 0.728(3) 1 d . . P D 7
C14A C 0.25775(7) 0.5986(4) 0.3762(3) 0.0187(6) Uani 0.728(3) 1 d . . P D 7
H14A H 0.254580 0.609503 0.315730 0.022 Uiso 0.728(3) 1 calc R U P D 7
C3 C 0.53050(5) 0.8131(2) 0.10041(10) 0.0295(3) Uani 1 1 d . . . . .
C15A C 0.22477(7) 0.6086(3) 0.4167(2) 0.0191(6) Uani 0.728(3) 1 d . . P D 7
H15A H 0.198672 0.626502 0.383415 0.023 Uiso 0.728(3) 1 calc R U P D 7
C8 C 0.45029(5) 0.3360(2) 0.22137(12) 0.0318(4) Uani 1 1 d . . . . .
H8 H 0.457319 0.241999 0.221115 0.038 Uiso 1 1 calc R U . A 5
C4 C 0.55587(5) 0.88217(18) 0.17129(11) 0.0278(3) Uani 1 1 d . . . . .
C9 C 0.42031(5) 0.56136(19) 0.21344(12) 0.0296(3) Uani 1 1 d . . . . .
H9 H 0.403239 0.639915 0.206720 0.035 Uiso 1 1 calc R U . A 5
C16A C 0.22782(8) 0.5930(2) 0.50756(17) 0.0182(5) Uani 0.728(3) 1 d . . P D 7
C19A C 0.19355(8) 0.6043(2) 0.54830(16) 0.0218(5) Uani 0.728(3) 1 d . . P D 7
C10A C 0.32935(9) 0.5783(3) 0.2946(2) 0.0227(5) Uani 0.728(3) 1 d . . P D 7
C11A C 0.33238(7) 0.5614(3) 0.38549(17) 0.0206(4) Uani 0.728(3) 1 d . . P D 7
C13A C 0.29800(7) 0.5713(2) 0.42592(17) 0.0187(4) Uani 0.728(3) 1 d . . P D 7
C1 C 0.47884(5) 0.6687(2) 0.05816(11) 0.0370(4) Uani 1 1 d . . . . .
H1 H 0.457788 0.602810 0.058626 0.044 Uiso 1 1 calc R U . C 2
C5 C 0.58917(6) 0.9637(2) 0.17382(13) 0.0374(4) Uani 1 1 d . . . . .
H5 H 0.601938 0.981334 0.125298 0.045 Uiso 1 1 calc R U . B 4
C20A C 0.15361(9) 0.6265(3) 0.49985(19) 0.0251(5) Uani 0.728(3) 1 d . . P D 7
C18A C 0.30122(8) 0.5553(2) 0.51701(16) 0.0203(5) Uani 0.728(3) 1 d . . P D 7
H18A H 0.327204 0.536343 0.550501 0.024 Uiso 0.728(3) 1 calc R U P D 7
C21A C 0.19627(8) 0.5965(2) 0.63955(17) 0.0238(5) Uani 0.728(3) 1 d . . P D 7
N5 N 0.40586(8) 0.5230(3) 0.4662(2) 0.0487(7) Uani 0.728(3) 1 d . . P D 7
C2 C 0.53151(6) 0.8127(3) 0.01470(12) 0.0439(5) Uani 1 1 d . . . . .
H2 H 0.549641 0.864407 -0.013469 0.053 Uiso 1 1 calc R U . C 1
C17A C 0.26778(8) 0.5667(2) 0.55641(15) 0.0202(4) Uani 0.728(3) 1 d . . P D 7
H17A H 0.270847 0.557084 0.616992 0.024 Uiso 0.728(3) 1 calc R U P D 7
C12A C 0.37298(8) 0.5395(3) 0.43072(19) 0.0292(5) Uani 0.728(3) 1 d . . P D 7
S1B S 0.49849(11) 0.7376(5) -0.0380(2) 0.0375(4) Uani 0.327(6) 1 d . . P C 2
S2B S 0.6048(3) 1.0273(11) 0.2669(7) 0.0321(6) Uani 0.23(3) 1 d . . P B 4
S3B S 0.4071(8) 0.412(2) 0.1887(16) 0.0318(4) Uani 0.08(3) 1 d . . P A 6
C18B C 0.3147(2) 0.5704(7) 0.5027(5) 0.0203(5) Uani 0.272(3) 1 d . . P D 8
H18B H 0.341510 0.558120 0.534275 0.024 Uiso 0.272(3) 1 calc R U P D 8
N7B N 0.2142(2) 0.5789(8) 0.7080(5) 0.0301(5) Uani 0.272(3) 1 d . . P D 8
C17B C 0.2834(3) 0.5752(7) 0.5447(5) 0.0202(4) Uani 0.272(3) 1 d . . P D 8
H17B H 0.288725 0.568774 0.605551 0.024 Uiso 0.272(3) 1 calc R U P D 8
C11B C 0.3413(2) 0.5786(8) 0.3657(5) 0.0206(4) Uani 0.272(3) 1 d . . P D 8
C12B C 0.3835(2) 0.5551(8) 0.4063(5) 0.0292(5) Uani 0.272(3) 1 d . . P D 8
C21B C 0.2120(2) 0.5856(8) 0.6357(5) 0.0238(5) Uani 0.272(3) 1 d . . P D 8
N5B N 0.4168(2) 0.5353(10) 0.4359(6) 0.0487(7) Uani 0.272(3) 1 d . . P D 8
C19B C 0.2088(3) 0.5961(8) 0.5424(5) 0.0218(5) Uani 0.272(3) 1 d . . P D 8
C15B C 0.2359(3) 0.6032(11) 0.4081(7) 0.0191(6) Uani 0.272(3) 1 d . . P D 8
H15B H 0.209316 0.614678 0.375240 0.023 Uiso 0.272(3) 1 calc R U P D 8
C10B C 0.3363(3) 0.5942(11) 0.2755(8) 0.0227(5) Uani 0.272(3) 1 d . . P D 8
C13B C 0.3097(2) 0.5831(8) 0.4107(5) 0.0187(4) Uani 0.272(3) 1 d . . P D 8
C16B C 0.2418(2) 0.5898(8) 0.5025(6) 0.0182(5) Uani 0.272(3) 1 d . . P D 8
N6B N 0.1341(3) 0.6141(10) 0.4671(7) 0.0331(5) Uani 0.272(3) 1 d . . P D 8
N4B N 0.3321(5) 0.6045(17) 0.2028(9) 0.0295(7) Uani 0.272(3) 1 d . . P D 8
C14B C 0.2687(3) 0.5986(13) 0.3712(9) 0.0187(6) Uani 0.272(3) 1 d . . P D 8
H14B H 0.264134 0.606851 0.310457 0.022 Uiso 0.272(3) 1 calc R U P D 8
C20B C 0.1673(3) 0.6084(10) 0.5012(6) 0.0251(5) Uani 0.272(3) 1 d . . P D 8
C23 C 0.3151(2) 0.7742(8) -0.0719(5) 0.0264(15) Uani 0.5 1 d . . P E -1
C25 C 0.27922(18) 0.7648(7) -0.0351(5) 0.0220(12) Uani 0.5 1 d . . P E -1
C30 C 0.28156(19) 0.7815(8) 0.0559(4) 0.0216(12) Uani 0.5 1 d . . P E -1
H30 H 0.307258 0.799872 0.090734 0.026 Uiso 0.5 1 calc R U P E -1
C26 C 0.2401(2) 0.7383(7) -0.0844(4) 0.0216(13) Uani 0.5 1 d . . P E -1
H26 H 0.237654 0.728332 -0.144892 0.026 Uiso 0.5 1 calc R U P E -1
C24 C 0.3551(2) 0.7901(8) -0.0221(4) 0.0365(16) Uani 0.5 1 d . . P E -1
N9 N 0.38706(19) 0.8010(9) 0.0163(5) 0.0545(18) Uani 0.5 1 d . . P E -1
C27 C 0.2061(2) 0.7268(7) -0.0468(5) 0.0236(12) Uani 0.5 1 d . . P E -1
H27 H 0.180505 0.707353 -0.081564 0.028 Uiso 0.5 1 calc R U P E -1
C29 C 0.24730(18) 0.7714(8) 0.0927(5) 0.0188(10) Uani 0.5 1 d . . P E -1
H29 H 0.249569 0.783383 0.152957 0.023 Uiso 0.5 1 calc R U P E -1
C28 C 0.20790(17) 0.7431(7) 0.0431(4) 0.0185(12) Uani 0.5 1 d . . P E -1
C31 C 0.1732(2) 0.7316(7) 0.0834(5) 0.0239(11) Uani 0.5 1 d . . P E -1
C32 C 0.1333(2) 0.7065(7) 0.0366(4) 0.0305(12) Uani 0.5 1 d . . P E -1
N10 N 0.10079(17) 0.6835(6) -0.0006(4) 0.0388(12) Uani 0.5 1 d . . P E -1
N11 N 0.1779(4) 0.7387(14) 0.2461(9) 0.0291(14) Uani 0.5 1 d . . P E -1
C33 C 0.1754(2) 0.7375(10) 0.1732(6) 0.0232(13) Uani 0.5 1 d . . P E -1
N8 N 0.3150(4) 0.7403(14) -0.2357(9) 0.039(2) Uani 0.5 1 d . . P E -1
C22 C 0.3144(2) 0.7565(10) -0.1630(6) 0.0292(16) Uani 0.5 1 d . . P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.9766(14) . ?
Fe1 N3 1.9767(14) 2_655 ?
Fe1 N2 1.9841(14) . ?
Fe1 N2 1.9841(14) 2_655 ?
Fe1 N1 1.9798(13) 2_655 ?
Fe1 N1 1.9798(13) . ?
S3A C8 1.718(3) . ?
S3A C9 1.715(4) . ?
S2A C6 1.687(4) . ?
S2A C5 1.746(6) . ?
S1A C1 1.653(2) . ?
S1A C2 1.811(4) . ?
N3 C7 1.386(2) . ?
N3 C9 1.316(2) . ?
N2 C6 1.316(2) . ?
N2 C4 1.3937(19) . ?
N1 C3 1.392(2) . ?
N1 C1 1.315(2) . ?
N4 C10A 1.152(5) . ?
C7 C7 1.458(3) 2_655 ?
C7 C8 1.360(2) . ?
C6 H6 0.9500 . ?
C6 S2B 1.799(10) . ?
N7 C21A 1.148(4) . ?
N6 C20A 1.152(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.356(3) . ?
C14A C13A 1.454(3) . ?
C3 C4 1.451(3) . ?
C3 C2 1.360(2) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.430(4) . ?
C8 H8 0.9500 . ?
C8 S3B 1.618(17) . ?
C4 C5 1.356(3) . ?
C9 H9 0.9500 . ?
C9 S3B 1.56(2) . ?
C16A C19A 1.398(3) . ?
C16A C17A 1.439(3) . ?
C19A C20A 1.430(4) . ?
C19A C21A 1.431(4) . ?
C10A C11A 1.432(4) . ?
C11A C13A 1.397(3) . ?
C11A C12A 1.429(3) . ?
C13A C18A 1.434(3) . ?
C1 H1 0.9500 . ?
C1 S1B 1.874(4) . ?
C5 H5 0.9500 . ?
C5 S2B 1.601(11) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.361(3) . ?
N5 C12A 1.149(4) . ?
C2 H2 0.9500 . ?
C2 S1B 1.458(4) . ?
C17A H17A 0.9500 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.319(10) . ?
C18B C13B 1.440(11) . ?
N7B C21B 1.134(12) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.436(10) . ?
C11B C12B 1.454(11) . ?
C11B C10B 1.415(13) . ?
C11B C13B 1.358(9) . ?
C12B N5B 1.141(11) . ?
C21B C19B 1.464(12) . ?
C19B C16B 1.347(9) . ?
C19B C20B 1.424(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.477(15) . ?
C15B C14B 1.317(10) . ?
C10B N4B 1.138(16) . ?
C13B C14B 1.405(11) . ?
N6B C20B 1.142(10) . ?
C14B H14B 0.9500 . ?
C23 C25 1.408(7) . ?
C23 C24 1.431(10) . ?
C23 C22 1.446(11) . ?
C25 C30 1.436(10) . ?
C25 C26 1.419(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.360(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(7) . ?
C24 N9 1.135(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.432(9) . ?
C28 C31 1.405(7) . ?
C31 C32 1.423(9) . ?
C31 C33 1.409(11) . ?
C32 N10 1.161(9) . ?
N11 C33 1.142(17) . ?
N8 C22 1.162(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N3 81.52(8) . 2_655 ?
N3 Fe1 N2 91.90(6) 2_655 . ?
N3 Fe1 N2 169.85(5) 2_655 2_655 ?
N3 Fe1 N2 169.85(5) . . ?
N3 Fe1 N2 91.91(6) . 2_655 ?
N3 Fe1 N1 92.72(6) . 2_655 ?
N3 Fe1 N1 92.72(6) 2_655 . ?
N3 Fe1 N1 90.87(6) . . ?
N3 Fe1 N1 90.86(6) 2_655 2_655 ?
N2 Fe1 N2 95.59(8) 2_655 . ?
N1 Fe1 N2 95.11(5) . 2_655 ?
N1 Fe1 N2 95.11(5) 2_655 . ?
N1 Fe1 N2 81.68(6) . . ?
N1 Fe1 N2 81.69(6) 2_655 2_655 ?
N1 Fe1 N1 175.26(9) 2_655 . ?
C9 S3A C8 89.4(2) . . ?
C6 S2A C5 89.62(16) . . ?
C1 S1A C2 88.89(12) . . ?
C7 N3 Fe1 115.29(10) . . ?
C9 N3 Fe1 134.01(13) . . ?
C9 N3 C7 110.51(14) . . ?
C6 N2 Fe1 134.18(11) . . ?
C6 N2 C4 110.77(14) . . ?
C4 N2 Fe1 114.63(11) . . ?
C3 N1 Fe1 115.02(11) . . ?
C1 N1 Fe1 133.65(14) . . ?
C1 N1 C3 111.25(15) . . ?
N3 C7 C7 113.84(9) . 2_655 ?
C8 C7 N3 114.62(14) . . ?
C8 C7 C7 131.54(10) . 2_655 ?
N2 C6 S2A 115.5(2) . . ?
N2 C6 H6 124.8 . . ?
N2 C6 S2B 110.4(4) . . ?
S2B C6 H6 124.8 . . ?
C15A C14A H14A 120.2 . . ?
C15A C14A C13A 119.7(3) . . ?
C13A C14A H14A 120.2 . . ?
N1 C3 C4 114.12(14) . . ?
C2 C3 N1 114.31(18) . . ?
C2 C3 C4 131.55(18) . . ?
C14A C15A H15A 118.8 . . ?
C14A C15A C16A 122.4(3) . . ?
C16A C15A H15A 118.8 . . ?
S3A C8 H8 124.7 . . ?
C7 C8 S3A 110.54(18) . . ?
C7 C8 H8 124.7 . . ?
C7 C8 S3B 104.1(10) . . ?
N2 C4 C3 114.25(15) . . ?
C5 C4 N2 114.36(16) . . ?
C5 C4 C3 131.37(16) . . ?
S3A C9 H9 122.5 . . ?
N3 C9 S3A 114.94(16) . . ?
N3 C9 H9 122.5 . . ?
N3 C9 S3B 110.2(8) . . ?
C15A C16A C17A 117.6(2) . . ?
C19A C16A C15A 121.7(2) . . ?
C19A C16A C17A 120.7(2) . . ?
C16A C19A C20A 120.9(2) . . ?
C16A C19A C21A 122.6(2) . . ?
C20A C19A C21A 116.5(2) . . ?
N4 C10A C11A 178.1(4) . . ?
C13A C11A C10A 121.5(2) . . ?
C13A C11A C12A 123.4(2) . . ?
C12A C11A C10A 115.0(2) . . ?
C11A C13A C14A 120.6(2) . . ?
C11A C13A C18A 121.3(2) . . ?
C18A C13A C14A 118.1(2) . . ?
N1 C1 S1A 117.26(18) . . ?
N1 C1 H1 127.2 . . ?
N1 C1 S1B 105.68(19) . . ?
S1B C1 H1 127.2 . . ?
C4 C5 S2A 109.68(18) . . ?
C4 C5 H5 123.4 . . ?
C4 C5 S2B 113.2(4) . . ?
S2B C5 H5 123.4 . . ?
N6 C20A C19A 178.9(4) . . ?
C13A C18A H18A 119.4 . . ?
C17A C18A C13A 121.3(2) . . ?
C17A C18A H18A 119.4 . . ?
N7 C21A C19A 178.9(3) . . ?
S1A C2 H2 125.9 . . ?
C3 C2 S1A 108.24(17) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 S1B 115.5(2) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A C16A 120.9(2) . . ?
C18A C17A H17A 119.5 . . ?
N5 C12A C11A 179.0(3) . . ?
C2 S1B C1 92.71(19) . . ?
C5 S2B C6 90.6(5) . . ?
C9 S3B C8 99.0(13) . . ?
C17B C18B H18B 118.8 . . ?
C17B C18B C13B 122.4(7) . . ?
C13B C18B H18B 118.8 . . ?
C18B C17B H17B 118.6 . . ?
C18B C17B C16B 122.9(7) . . ?
C16B C17B H17B 118.6 . . ?
C10B C11B C12B 113.8(7) . . ?
C13B C11B C12B 122.6(7) . . ?
C13B C11B C10B 123.5(8) . . ?
N5B C12B C11B 178.0(10) . . ?
N7B C21B C19B 179.2(9) . . ?
C16B C19B C21B 122.6(8) . . ?
C16B C19B C20B 125.7(8) . . ?
C20B C19B C21B 111.7(7) . . ?
C16B C15B H15B 121.2 . . ?
C14B C15B H15B 121.2 . . ?
C14B C15B C16B 117.6(10) . . ?
N4B C10B C11B 178.9(13) . . ?
C11B C13B C18B 123.8(7) . . ?
C11B C13B C14B 122.8(9) . . ?
C14B C13B C18B 113.5(8) . . ?
C17B C16B C15B 115.7(7) . . ?
C19B C16B C17B 125.2(8) . . ?
C19B C16B C15B 119.1(7) . . ?
C15B C14B C13B 127.9(12) . . ?
C15B C14B H14B 116.0 . . ?
C13B C14B H14B 116.0 . . ?
N6B C20B C19B 177.7(10) . . ?
C25 C23 C24 123.1(5) . . ?
C25 C23 C22 121.8(6) . . ?
C24 C23 C22 114.9(5) . . ?
C23 C25 C30 119.7(6) . . ?
C23 C25 C26 122.6(6) . . ?
C26 C25 C30 117.6(6) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(6) . . ?
C29 C30 H30 119.7 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.4 . . ?
N9 C24 C23 178.7(7) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C30 C29 H29 119.1 . . ?
C30 C29 C28 121.9(6) . . ?
C28 C29 H29 119.1 . . ?
C27 C28 C29 116.8(5) . . ?
C31 C28 C27 122.8(5) . . ?
C31 C28 C29 120.3(5) . . ?
C28 C31 C32 122.3(6) . . ?
C28 C31 C33 123.0(5) . . ?
C33 C31 C32 114.7(5) . . ?
N10 C32 C31 178.5(7) . . ?
N11 C33 C31 177.8(12) . . ?
N8 C22 C23 177.9(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C7 C7 4.1(2) . . . 2_655 ?
Fe1 N3 C7 C8 -175.30(12) . . . . ?
Fe1 N3 C9 S3A 175.10(19) . . . . ?
Fe1 N3 C9 S3B 166.2(13) . . . . ?
Fe1 N2 C6 S2A 169.1(3) . . . . ?
Fe1 N2 C6 S2B 176.9(4) . . . . ?
Fe1 N2 C4 C3 5.55(19) . . . . ?
Fe1 N2 C4 C5 -173.18(14) . . . . ?
Fe1 N1 C3 C4 -1.74(19) . . . . ?
Fe1 N1 C3 C2 177.01(14) . . . . ?
Fe1 N1 C1 S1A -174.54(12) . . . . ?
Fe1 N1 C1 S1B 179.39(17) . . . . ?
N3 C7 C8 S3A -1.1(3) . . . . ?
N3 C7 C8 S3B 7.2(12) . . . . ?
N3 C9 S3B C8 11.7(19) . . . . ?
N2 C6 S2B C5 -7.5(6) . . . . ?
N2 C4 C5 S2A 1.9(3) . . . . ?
N2 C4 C5 S2B -6.5(5) . . . . ?
N1 C3 C4 N2 -2.5(2) . . . . ?
N1 C3 C4 C5 176.0(2) . . . . ?
N1 C3 C2 S1A -1.5(2) . . . . ?
N1 C3 C2 S1B 6.0(3) . . . . ?
N1 C1 S1B C2 6.8(3) . . . . ?
C7 N3 C9 S3A 0.4(3) . . . . ?
C7 N3 C9 S3B -8.5(13) . . . . ?
C7 C7 C8 S3A 179.7(3) 2_655 . . . ?
C7 C7 C8 S3B -172.0(12) 2_655 . . . ?
C7 C8 S3B C9 -10.7(18) . . . . ?
C6 S2A C5 C4 -2.8(4) . . . . ?
C6 N2 C4 C3 179.12(15) . . . . ?
C6 N2 C4 C5 0.4(2) . . . . ?
C14A C15A C16A C19A 179.6(3) . . . . ?
C14A C15A C16A C17A 0.3(4) . . . . ?
C14A C13A C18A C17A -0.7(4) . . . . ?
C3 N1 C1 S1A 1.7(2) . . . . ?
C3 N1 C1 S1B -4.3(2) . . . . ?
C3 C4 C5 S2A -176.5(3) . . . . ?
C3 C4 C5 S2B 175.1(5) . . . . ?
C3 C2 S1B C1 -7.0(3) . . . . ?
C15A C14A C13A C11A -179.7(3) . . . . ?
C15A C14A C13A C18A 0.2(4) . . . . ?
C15A C16A C19A C20A 2.6(4) . . . . ?
C15A C16A C19A C21A -176.5(2) . . . . ?
C15A C16A C17A C18A -0.9(4) . . . . ?
C8 S3A C9 N3 -0.9(3) . . . . ?
C4 N2 C6 S2A -2.7(3) . . . . ?
C4 N2 C6 S2B 5.1(4) . . . . ?
C4 C3 C2 S1A 177.01(18) . . . . ?
C4 C3 C2 S1B -175.5(3) . . . . ?
C4 C5 S2B C6 7.7(6) . . . . ?
C9 S3A C8 C7 1.1(2) . . . . ?
C9 N3 C7 C7 179.81(17) . . . 2_655 ?
C9 N3 C7 C8 0.5(2) . . . . ?
C19A C16A C17A C18A 179.9(2) . . . . ?
C10A C11A C13A C14A 0.3(4) . . . . ?
C10A C11A C13A C18A -179.6(2) . . . . ?
C11A C13A C18A C17A 179.2(2) . . . . ?
C13A C14A C15A C16A 0.0(5) . . . . ?
C13A C18A C17A C16A 1.0(3) . . . . ?
C1 S1A C2 C3 1.96(19) . . . . ?
C1 N1 C3 C4 -178.76(16) . . . . ?
C1 N1 C3 C2 0.0(2) . . . . ?
C5 S2A C6 N2 3.2(4) . . . . ?
C2 S1A C1 N1 -2.2(2) . . . . ?
C2 C3 C4 N2 179.0(2) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C17A C16A C19A C20A -178.1(2) . . . . ?
C17A C16A C19A C21A 2.7(4) . . . . ?
C12A C11A C13A C14A 177.7(3) . . . . ?
C12A C11A C13A C18A -2.2(4) . . . . ?
C18B C17B C16B C19B -179.6(8) . . . . ?
C18B C17B C16B C15B -1.7(11) . . . . ?
C18B C13B C14B C15B 0.3(17) . . . . ?
C17B C18B C13B C11B 179.9(8) . . . . ?
C17B C18B C13B C14B -0.9(11) . . . . ?
C11B C13B C14B C15B 179.4(11) . . . . ?
C12B C11B C13B C18B 2.5(12) . . . . ?
C12B C11B C13B C14B -176.6(9) . . . . ?
C21B C19B C16B C17B -1.3(13) . . . . ?
C21B C19B C16B C15B -179.2(8) . . . . ?
C10B C11B C13B C18B -178.5(8) . . . . ?
C10B C11B C13B C14B 2.4(14) . . . . ?
C13B C18B C17B C16B 1.7(11) . . . . ?
C16B C15B C14B C13B -0.4(19) . . . . ?
C14B C15B C16B C17B 1.0(14) . . . . ?
C14B C15B C16B C19B 179.0(10) . . . . ?
C20B C19B C16B C17B -179.0(8) . . . . ?
C20B C19B C16B C15B 3.2(13) . . . . ?
C23 C25 C30 C29 -179.3(7) . . . . ?
C23 C25 C26 C27 178.6(7) . . . . ?
C25 C30 C29 C28 0.4(11) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C30 C25 C26 C27 -1.1(9) . . . . ?
C30 C29 C28 C27 -0.3(10) . . . . ?
C30 C29 C28 C31 179.2(7) . . . . ?
C26 C25 C30 C29 0.3(10) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C26 C27 C28 C31 -179.9(7) . . . . ?
C24 C23 C25 C30 4.8(11) . . . . ?
C24 C23 C25 C26 -174.9(8) . . . . ?
C27 C28 C31 C32 -1.9(11) . . . . ?
C27 C28 C31 C33 175.1(7) . . . . ?
C29 C28 C31 C32 178.6(7) . . . . ?
C29 C28 C31 C33 -4.4(11) . . . . ?
C22 C23 C25 C30 179.3(8) . . . . ?
C22 C23 C25 C26 -0.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_structure1_90K
_database_code_depnum_ccdc_archive 'CCDC 2433956'
loop_
_audit_author_name
_audit_author_address
'Sandugash Yergeshbayeva'
;Florida State University
United States of America
;
_audit_update_record             
;
2025-03-25 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8.929 H4.953 Fe0.5 N3.988 S1.988, C9.071 H7.047 Fe0.5 N5.012 S1.012, 3(C12 H4 N4)'
_chemical_formula_sum            'C54 H24 Fe N21 S3'
_chemical_formula_weight         1118.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC54N21S3H27
_chemical_oxdiff_usercomment     'black rods, solvent MeCN, rxn ratio 1:1.5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   33.5745(8)
_cell_length_b                   9.7164(2)
_cell_length_c                   15.4349(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.048(2)
_cell_angle_gamma                90
_cell_volume                     4985.63(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11964
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.6750
_cell_measurement_theta_min      3.5010
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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            'dark black'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 1 0.1195
1 -1 -2 0.1113
-1 -2 -1 0.1512
2 2 1 0.1140
-2 -2 -1 0.1426
1 0 -1 0.0638
-1 0 1 0.0566
-1 -1 -2 0.1067
-2 -1 -1 0.1242
1 0 -2 0.0625
-2 -1 -2 0.1041
0 0 1 0.0469
1 0 2 0.0412
-1 0 -1 0.0449
1 0 1 0.0361
1 0 0 0.0466
-1 0 0 0.0367

_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.081
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 2.0001 1.0002 0.0344 -0.1440 0.0477
0.9990 -1.0007 -2.0001 -0.0342 0.1061 0.0377
-0.9994 -2.0001 -1.0002 -0.0344 0.1440 -0.0477
1.9987 2.0002 1.0002 0.0525 -0.1403 0.0584
-1.9987 -2.0002 -1.0002 -0.0525 0.1403 -0.0584
0.9992 -0.0004 -1.0000 -0.0114 0.0227 0.0411
-0.9992 0.0004 1.0000 0.0114 -0.0227 -0.0411
-0.9996 -1.0008 -2.0002 -0.0704 0.0986 0.0164
-1.9987 -1.0004 -1.0001 -0.0591 0.0759 -0.0246
0.9990 -0.0009 -2.0001 -0.0408 0.0417 0.0715
-1.9989 -1.0009 -2.0002 -0.0885 0.0949 0.0058
0.0001 0.0005 1.0001 0.0295 -0.0190 -0.0304
0.9996 0.0010 2.0001 0.0770 -0.0343 -0.0502
-0.9994 -0.0005 -1.0001 -0.0476 0.0153 0.0198
0.9994 0.0005 1.0001 0.0476 -0.0153 -0.0198
0.9993 0.0001 0.0000 0.0181 0.0037 0.0106
-0.9993 -0.0001 -0.0000 -0.0181 -0.0037 -0.0106

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32796
_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         29.573
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90(2)
_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    -41.00 -15.00   0.50   72.50    --   13.10 -85.00  24.00   52
  2  ω    -31.00  21.00   0.50   72.50    --  -13.73  85.00 143.00  104
  3  ω    -41.00  11.00   0.50   72.50    --  -13.73 -85.00  24.00  104
  4  ω     -8.00  23.00   0.50   72.50    --   13.10  77.00-120.00   62
  5  ω     51.00  87.00   0.50   72.50    --   13.10 178.00 -30.00   72
  6  ω     12.00  38.00   0.50   72.50    --   13.10 -85.00  24.00   52
  7  ω    -25.00   9.00   0.50   72.50    --  -13.73 -77.00-120.00   68
  8  ω    -33.00  24.00   0.50   72.50    --  -13.73  77.00-120.00  114
  9  ω    -25.00   4.00   0.50   72.50    --  -13.73 -77.00  90.00   58
 10  ω    -33.00  25.00   0.50   72.50    --  -13.73  77.00  30.00  116
 11  ω    -24.00   1.00   0.50   72.50    --  -13.73 -77.00-180.00   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      0.0181103000
_diffrn_orient_matrix_UB_12      -0.0065976000
_diffrn_orient_matrix_UB_13      0.0294640000
_diffrn_orient_matrix_UB_21      0.0037328000
_diffrn_orient_matrix_UB_22      -0.0643928000
_diffrn_orient_matrix_UB_23      -0.0189599000
_diffrn_orient_matrix_UB_31      0.0106541000
_diffrn_orient_matrix_UB_32      0.0337510000
_diffrn_orient_matrix_UB_33      -0.0304222000
_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                5545
_reflns_number_total             6996
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.67a (release 29-08-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6996
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.095
_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)+(0.0227P)²+35.5674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C8B-C9B
 1.38 with sigma of 0.01
 C9B-N4B
 1.34 with sigma of 0.01
 C7A-C8A = C8A-C9A
 1.38 with sigma of 0.01
 C9A-C8A \\sim C8A-C7A
 with sigma of 0.02
3. Restrained planarity
 C9B, N4B, C7B, C8A, C8B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N4A \\sim C7A \\sim N3B \\sim C8A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C25 \\sim N9 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim N10 \\sim C29 \\sim
C28 \\sim C26 \\sim C27 \\sim C30 \\sim C32 \\sim C31 \\sim N12 \\sim N11:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C3B \\sim N1B \\sim C1B \\sim S1B \\sim C2B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N4B \\sim C7B \\sim S2B \\sim C8B \\sim C9B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C3A) = Uanis(C2B)
Uanis(C8A) = Uanis(S2B)
Uanis(C7B) = Uanis(C7A)
Uanis(S1A) = Uanis(C5B)
Uanis(N3A) = Uanis(C3B)
Uanis(N3) = Uanis(C6A)
Uanis(C4A) = Uanis(C4B)
Uanis(C2A) = Uanis(S1B)
Uanis(C1A) = Uanis(C1B)
Uanis(C6B) = Uanis(C5A)
Uanis(C9B) = Uanis(N3B)
Uanis(N1A) = Uanis(N1B)
Uanis(N2A) = Uanis(N2B)
Uanis(C13A) = Uanis(C13B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(N6A) = Uanis(N6B)
Uanis(C10A) = Uanis(C10B)
Uanis(N5A) = Uanis(N5B)
Uanis(N8B) = Uanis(N8A)
Uanis(C21B) = Uanis(C21A)
Uanis(C19B) = Uanis(C19A)
Uanis(C20B) = Uanis(C20A)
Uanis(N7B) = Uanis(N7A)
Uanis(C16A) = Uanis(C16B)
Uanis(C17B) = Uanis(C17A)
Uanis(C18A) = Uanis(C18B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(Fe1B) = Uanis(Fe1A)
Uanis(N4B) = Uanis(N4A)
5. Rigid body (RIGU) restrains
 N4B, C7B, C8A, C8B, C9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4A, C7A, N3B, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2B, N3, C6B, C5B, C4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C6A, C5A, S1A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, N9, C21, C23, C24, N10, C29, C25, C28, C26, C27, C30, C32, C31, N12, N11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C1A, N1A, N3A, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3B, N1B, C1B, S1B, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7B, S2B, C8B, C9B, N4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Fe1B(0.25) S1B(0.49409) S1A(0.50591) N1B(0.50591) N4A(0.5)
 N2A(0.50591) C14A(0.62207) H14A(0.62207) C15A(0.62207) H15A(0.62207)
 C13A(0.62207) C1A(0.50591) C17A(0.62207) H17A(0.62207) C18A(0.62207)
 H18A(0.62207) C4B(0.49409) C11A(0.62207) N3(0.49409) H3(0.49409) C3A(0.50591)
 H3A(0.50591) C8B(0.5) H8B(0.5) C9B(0.5) C7A(0.5) C12A(0.62207) C5A(0.50591)
 H5A(0.50591) N6A(0.62207) C2A(0.50591) H2A(0.50591) C5B(0.49409) H5B(0.49409)
 C6A(0.50591) N6B(0.37793) C13B(0.37793) N3B(0.5) H3B(0.5) C18B(0.37793)
 H18B(0.37793) C15B(0.37793) H15B(0.37793) C14B(0.37793) H14B(0.37793)
 C12B(0.37793) C11B(0.37793) N3A(0.50591) H3AA(0.50591) N5B(0.37793)
 C10B(0.37793) N5A(0.62207) C10A(0.62207) C17B(0.37793) H17B(0.37793) N9(0.5)
 C21(0.5) C23(0.5) N10(0.5) C22(0.5) C24(0.5) C29(0.5) H29(0.5) C25(0.5)
 H25(0.5) C28(0.5) H28(0.5) C27(0.5) C26(0.5) H26(0.5) C30(0.5) C32(0.5)
 N12(0.5) C31(0.5) N11(0.5) C16A(0.62207) C20A(0.62207) C21A(0.62207)
 C19A(0.62207) N8A(0.62207) N7A(0.62207) C21B(0.37793) C20B(0.37793)
 N8B(0.37793) N7B(0.37793) C16B(0.37793) C19B(0.37793) C6B(0.49409)
 H6B(0.49409) N2B(0.49409) N1A(0.49409) C1B(0.49409) C3B(0.49409) C4A(0.50591)
 C2B(0.49409) H2B(0.49409) Fe1A(0.25) N4B(0.5) C8A(0.5) H8A(0.5) S2B(0.5)
 C7B(0.5) C9A(0.5) H9A(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A), N3(H3), C3A(H3A), C8B(H8B),
 C5A(H5A), C2A(H2A), C5B(H5B), N3B(H3B), C18B(H18B), C15B(H15B), C14B(H14B),
 N3A(H3AA), C17B(H17B), C29(H29), C25(H25), C28(H28), C26(H26), C6B(H6B),
 C2B(H2B), C8A(H8A), C9A(H9A)
;
_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
Fe1B Fe 0.500000 0.689(6) 0.750000 0.0520(3) Uani 0.5 2 d S T P A 2
S1B S 0.4030(2) 0.9400(10) 0.8450(4) 0.0583(10) Uani 0.4941 1 d . U P A 2
S1A S 0.47028(10) 0.8512(4) 1.01533(18) 0.0687(10) Uani 0.5059 1 d . . P B 1
N1B N 0.4529(15) 0.827(8) 0.760(3) 0.045(3) Uani 0.5059 1 d . U P A 2
N4A N 0.4600(9) 0.514(14) 0.730(4) 0.053(3) Uani 0.5 1 d . U P B 1
N2A N 0.4980(13) 0.732(4) 0.889(2) 0.051(5) Uani 0.5059 1 d . . P B 1
C14A C 0.2642(3) 0.5970(13) 0.8785(7) 0.0250(18) Uani 0.6221 1 d . . P C 3
H14A H 0.262332 0.605619 0.816770 0.030 Uiso 0.6221 1 calc R U P C 3
C15A C 0.2306(2) 0.6025(12) 0.9154(7) 0.0241(16) Uani 0.6221 1 d . . P C 3
H15A H 0.205511 0.613778 0.879173 0.029 Uiso 0.6221 1 calc R U P C 3
C13A C 0.3032(2) 0.5784(12) 0.9289(7) 0.0293(17) Uani 0.6221 1 d . . P C 3
C1A C 0.4393(9) 0.870(4) 0.8348(19) 0.044(2) Uani 0.5059 1 d . . P B 1
C17A C 0.2703(2) 0.5717(10) 1.0597(5) 0.0282(16) Uani 0.6221 1 d . . P C 3
H17A H 0.271909 0.563685 1.121424 0.034 Uiso 0.6221 1 calc R U P C 3
C18A C 0.3039(2) 0.5644(12) 1.0215(7) 0.0314(18) Uani 0.6221 1 d . . P C 3
H18A H 0.328946 0.549497 1.057130 0.038 Uiso 0.6221 1 calc R U P C 3
C4B C 0.4700(9) 0.782(2) 0.9114(19) 0.043(4) Uani 0.4941 1 d . . P A 2
C11A C 0.3383(3) 0.5696(11) 0.8907(7) 0.0353(17) Uani 0.6221 1 d . . P C 3
N3 N 0.5191(7) 0.649(2) 0.9644(16) 0.057(4) Uani 0.4941 1 d . . P A 2
H3 H 0.539170 0.590046 0.968163 0.068 Uiso 0.4941 1 calc R U P A 2
C3A C 0.3921(14) 0.948(5) 0.7318(18) 0.053(4) Uani 0.5059 1 d . . P B 1
H3A H 0.367326 0.984382 0.703843 0.063 Uiso 0.5059 1 calc R U P B 1
C8B C 0.4066(4) 0.3717(15) 0.6888(10) 0.046(3) Uani 0.5 1 d D U P A 2
H8B H 0.379483 0.343795 0.671749 0.055 Uiso 0.5 1 calc R U P A 2
C9B C 0.4195(7) 0.5073(18) 0.694(3) 0.066(3) Uani 0.5 1 d D U P A 2
C7A C 0.4790(12) 0.380(3) 0.734(5) 0.053(3) Uani 0.5 1 d D U P B 1
C12A C 0.3771(2) 0.5491(10) 0.9413(6) 0.0465(17) Uani 0.6221 1 d . . P C 3
C5A C 0.5117(7) 0.750(3) 1.0374(16) 0.068(5) Uani 0.5059 1 d . . P B 1
H5A H 0.525548 0.735162 1.094613 0.082 Uiso 0.5059 1 calc R U P B 1
N6A N 0.4092(3) 0.5348(13) 0.9832(6) 0.071(2) Uani 0.6221 1 d . . P C 3
C2A C 0.4075(9) 0.950(4) 0.8322(18) 0.0583(10) Uani 0.5059 1 d . . P B 1
H2A H 0.396864 0.995275 0.878288 0.070 Uiso 0.5059 1 calc R U P B 1
C5B C 0.4737(5) 0.7857(18) 1.0011(9) 0.0687(10) Uani 0.4941 1 d . . P A 2
H5B H 0.457528 0.837948 1.034922 0.082 Uiso 0.4941 1 calc R U P A 2
C6A C 0.5232(9) 0.692(3) 0.963(2) 0.057(4) Uani 0.5059 1 d . . P B 1
N6B N 0.4175(5) 0.546(2) 0.9464(10) 0.071(2) Uani 0.3779 1 d . . P D 4
C13B C 0.3142(5) 0.588(2) 0.9133(13) 0.0293(17) Uani 0.3779 1 d . . P D 4
N3B N 0.4221(6) 0.4638(16) 0.705(2) 0.066(3) Uani 0.5 1 d . U P B 1
H3B H 0.402119 0.522089 0.691930 0.079 Uiso 0.5 1 calc R U P B 1
C18B C 0.3162(4) 0.575(2) 1.0079(13) 0.0314(18) Uani 0.3779 1 d . . P D 4
H18B H 0.341782 0.566345 1.042696 0.038 Uiso 0.3779 1 calc R U P D 4
C15B C 0.2420(5) 0.603(2) 0.9039(13) 0.0241(16) Uani 0.3779 1 d . . P D 4
H15B H 0.216602 0.615776 0.869080 0.029 Uiso 0.3779 1 calc R U P D 4
C14B C 0.2746(5) 0.603(2) 0.8640(13) 0.0250(18) Uani 0.3779 1 d . . P D 4
H14B H 0.271849 0.612430 0.802158 0.030 Uiso 0.3779 1 calc R U P D 4
C12B C 0.3872(4) 0.5665(19) 0.9154(11) 0.0465(17) Uani 0.3779 1 d . . P D 4
C11B C 0.3471(6) 0.591(2) 0.8707(13) 0.0353(17) Uani 0.3779 1 d . . P D 4
N3A N 0.4168(11) 0.893(5) 0.698(3) 0.049(3) Uani 0.5059 1 d . . P B 1
H3AA H 0.415854 0.890047 0.640415 0.059 Uiso 0.5059 1 calc R U P B 1
N5B N 0.3498(4) 0.611(3) 0.7165(19) 0.0575(19) Uani 0.3779 1 d . . P D 4
C10B C 0.3479(5) 0.602(3) 0.790(3) 0.047(2) Uani 0.3779 1 d . . P D 4
N5A N 0.3359(2) 0.6005(14) 0.7176(10) 0.0575(19) Uani 0.6221 1 d . . P C 3
C10A C 0.3367(2) 0.5875(18) 0.7934(14) 0.047(2) Uani 0.6221 1 d . . P C 3
C17B C 0.2840(5) 0.5756(18) 1.0460(10) 0.0282(16) Uani 0.3779 1 d . . P D 4
H17B H 0.288110 0.569400 1.108061 0.034 Uiso 0.3779 1 calc R U P D 4
N9 N 0.3294(2) 0.2431(11) 0.7498(6) 0.0398(18) Uani 0.5 1 d . U P E -1
C21 C 0.3312(2) 0.2409(10) 0.8243(6) 0.0347(17) Uani 0.5 1 d . U P E -1
C23 C 0.3702(3) 0.2141(10) 0.9680(6) 0.0424(18) Uani 0.5 1 d . U P E -1
N10 N 0.4000(3) 0.1960(10) 1.0132(7) 0.065(3) Uani 0.5 1 d . U P E -1
C22 C 0.3316(3) 0.2345(8) 0.9170(5) 0.0318(15) Uani 0.5 1 d . U P E -1
C24 C 0.2966(3) 0.2428(8) 0.9549(5) 0.0250(14) Uani 0.5 1 d . U P E -1
C29 C 0.2971(3) 0.2290(8) 1.0481(5) 0.0304(14) Uani 0.5 1 d . U P E -1
H29 H 0.321953 0.216169 1.084776 0.036 Uiso 0.5 1 calc R U P E -1
C25 C 0.2580(2) 0.2616(7) 0.9043(4) 0.0245(13) Uani 0.5 1 d . U P E -1
H25 H 0.256324 0.269075 0.842490 0.029 Uiso 0.5 1 calc R U P E -1
C28 C 0.2623(3) 0.2340(8) 1.0845(5) 0.0280(16) Uani 0.5 1 d . U P E -1
H28 H 0.263684 0.224022 1.146039 0.034 Uiso 0.5 1 calc R U P E -1
C27 C 0.2238(3) 0.2539(7) 1.0333(4) 0.0274(13) Uani 0.5 1 d . U P E -1
C26 C 0.2237(3) 0.2690(9) 0.9406(5) 0.0264(15) Uani 0.5 1 d . U P E -1
H26 H 0.198958 0.284702 0.903967 0.032 Uiso 0.5 1 calc R U P E -1
C30 C 0.1880(3) 0.2589(10) 1.0697(6) 0.0374(19) Uani 0.5 1 d . U P E -1
C32 C 0.1863(3) 0.2436(10) 1.1617(6) 0.042(2) Uani 0.5 1 d . U P E -1
N12 N 0.1845(4) 0.2287(12) 1.2349(7) 0.056(3) Uani 0.5 1 d . U P E -1
C31 C 0.1502(3) 0.2659(11) 1.0176(6) 0.048(2) Uani 0.5 1 d . U P E -1
N11 N 0.1199(3) 0.2680(13) 0.9767(8) 0.071(3) Uani 0.5 1 d . U P E -1
C16A C 0.2314(3) 0.5920(17) 1.0058(12) 0.032(3) Uani 0.6221 1 d . . P C 3
C20A C 0.1579(3) 0.6110(17) 0.9969(10) 0.0340(19) Uani 0.6221 1 d . . P C 3
C21A C 0.1977(2) 0.5862(14) 1.1392(9) 0.035(2) Uani 0.6221 1 d . . P C 3
C19A C 0.1969(2) 0.5951(12) 1.0478(7) 0.0289(17) Uani 0.6221 1 d . . P C 3
N8A N 0.1989(3) 0.5828(14) 1.2149(8) 0.0382(18) Uani 0.6221 1 d . . P C 3
N7A N 0.1271(5) 0.622(3) 0.9564(15) 0.049(3) Uani 0.6221 1 d . . P C 3
C21B C 0.2109(5) 0.581(3) 1.1347(17) 0.035(2) Uani 0.3779 1 d . . P D 4
C20B C 0.1699(6) 0.604(3) 0.9904(18) 0.0340(19) Uani 0.3779 1 d . . P D 4
N8B N 0.2112(5) 0.571(3) 1.2072(15) 0.0382(18) Uani 0.3779 1 d . . P D 4
N7B N 0.1373(10) 0.612(5) 0.949(3) 0.049(3) Uani 0.3779 1 d . . P D 4
C16B C 0.2429(6) 0.585(3) 1.005(2) 0.032(3) Uani 0.3779 1 d . . P D 4
C19B C 0.2093(5) 0.595(2) 1.0375(14) 0.0289(17) Uani 0.3779 1 d . . P D 4
C6B C 0.5049(7) 0.701(3) 1.0329(17) 0.068(5) Uani 0.4941 1 d . . P A 2
H6B H 0.514362 0.682188 1.092720 0.082 Uiso 0.4941 1 calc R U P A 2
N2B N 0.4995(13) 0.697(4) 0.887(2) 0.051(5) Uani 0.4941 1 d . . P A 2
N1A N 0.4473(16) 0.836(8) 0.754(3) 0.045(3) Uani 0.4941 1 d . . P B 1
C1B C 0.4464(10) 0.848(4) 0.839(2) 0.044(2) Uani 0.4941 1 d . U P A 2
C3B C 0.4233(14) 0.888(7) 0.702(3) 0.049(3) Uani 0.4941 1 d . U P A 2
C4A C 0.4713(9) 0.821(2) 0.9059(18) 0.043(4) Uani 0.5059 1 d . . P B 1
C2B C 0.3946(14) 0.967(5) 0.7465(18) 0.053(4) Uani 0.4941 1 d . U P A 2
H2B H 0.374106 1.026119 0.718331 0.063 Uiso 0.4941 1 calc R U P A 2
Fe1A Fe 0.500000 0.689(6) 0.750000 0.0520(3) Uani 0.5 2 d S T P B 1
N4B N 0.4591(8) 0.514(14) 0.722(4) 0.053(3) Uani 0.5 1 d D U P A 2
C8A C 0.4521(5) 0.271(3) 0.725(3) 0.0653(9) Uani 0.5 1 d D U P B 1
H8A H 0.458094 0.176837 0.735402 0.078 Uiso 0.5 1 calc R U P B 1
S2B S 0.44710(15) 0.2577(7) 0.7185(6) 0.0653(9) Uani 0.5 1 d . U P A 2
C7B C 0.4779(12) 0.399(3) 0.739(5) 0.053(3) Uani 0.5 1 d . U P A 2
C9A C 0.4145(3) 0.3290(15) 0.6981(10) 0.044(3) Uani 0.5 1 d D . P B 1
H9A H 0.389697 0.283827 0.679780 0.053 Uiso 0.5 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1B N1B 2.10(5) . ?
Fe1B N1B 2.10(5) 2_656 ?
Fe1B N2B 2.12(4) 2_656 ?
Fe1B N2B 2.12(4) . ?
Fe1B N4B 2.19(11) . ?
Fe1B N4B 2.19(11) 2_656 ?
S1B C1B 1.72(2) . ?
S1B C2B 1.53(3) . ?
S1A C5A 1.70(3) . ?
S1A C4A 1.72(3) . ?
N1B C1B 1.29(5) . ?
N1B C3B 1.37(3) . ?
N4A C7A 1.45(12) . ?
N4A N3B 1.37(4) . ?
N4A Fe1A 2.16(11) . ?
N2A C6A 1.38(4) . ?
N2A C4A 1.30(3) . ?
N2A Fe1A 2.20(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.334(8) . ?
C14A C13A 1.436(14) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.40(2) . ?
C13A C18A 1.432(14) . ?
C13A C11A 1.393(10) . ?
C1A C2A 1.31(4) . ?
C1A N1A 1.36(5) . ?
C1A C4A 1.50(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.345(8) . ?
C17A C16A 1.461(12) . ?
C18A H18A 0.9500 . ?
C4B C5B 1.37(3) . ?
C4B N2B 1.38(3) . ?
C4B C1B 1.43(3) . ?
C11A C12A 1.435(14) . ?
C11A C10A 1.50(2) . ?
N3 H3 0.8800 . ?
N3 C6B 1.32(3) . ?
N3 N2B 1.36(3) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.56(4) . ?
C3A N3A 1.17(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.386(10) . ?
C8B S2B 1.765(11) . ?
C9B N4B 1.342(10) . ?
C7A C7A 1.43(9) 2_656 ?
C7A C8A 1.383(9) . ?
C12A N6A 1.185(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.38(3) . ?
C2A H2A 0.9500 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.37(3) . ?
N6B C12B 1.08(2) . ?
C13B C18B 1.46(3) . ?
C13B C14B 1.44(3) . ?
C13B C11B 1.364(16) . ?
N3B H3B 0.8800 . ?
N3B C9A 1.335(17) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.301(15) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.331(14) . ?
C15B C16B 1.56(4) . ?
C14B H14B 0.9500 . ?
C12B C11B 1.44(3) . ?
C11B C10B 1.26(4) . ?
N3A H3AA 0.8800 . ?
N3A N1A 1.36(2) . ?
N5B C10B 1.15(4) . ?
N5A C10A 1.17(2) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.44(2) . ?
N9 C21 1.144(13) . ?
C21 C22 1.430(12) . ?
C23 N10 1.150(13) . ?
C23 C22 1.433(12) . ?
C22 C24 1.386(11) . ?
C24 C29 1.442(10) . ?
C24 C25 1.431(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.366(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.350(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.429(12) . ?
C27 C26 1.439(11) . ?
C27 C30 1.397(12) . ?
C26 H26 0.9500 . ?
C30 C32 1.437(12) . ?
C30 C31 1.405(13) . ?
C32 N12 1.148(13) . ?
C31 N11 1.121(14) . ?
C16A C19A 1.405(16) . ?
C20A C19A 1.437(15) . ?
C20A N7A 1.14(3) . ?
C21A C19A 1.410(17) . ?
C21A N8A 1.164(19) . ?
C21B N8B 1.12(3) . ?
C21B C19B 1.50(3) . ?
C20B N7B 1.19(5) . ?
C20B C19B 1.42(3) . ?
C16B C19B 1.31(2) . ?
C6B H6B 0.9500 . ?
N1A Fe1A 2.28(5) . ?
C3B C2B 1.47(8) . ?
C2B H2B 0.9500 . ?
N4B C7B 1.29(12) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(9) . ?
S2B C7B 1.72(2) . ?
C7B C7B 1.47(8) 2_656 ?
C9A H9A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1B Fe1B N2B 77.9(18) . . ?
N1B Fe1B N2B 99(2) 2_656 . ?
N1B Fe1B N4B 93(3) . . ?
N1B Fe1B N4B 160(3) 2_656 . ?
N2B Fe1B N2B 175(4) 2_656 . ?
N2B Fe1B N4B 86(2) 2_656 . ?
N2B Fe1B N4B 98(3) . . ?
C2B S1B C1B 94.6(17) . . ?
C5A S1A C4A 88.2(13) . . ?
C1B N1B Fe1B 114(2) . . ?
C1B N1B C3B 110(3) . . ?
C3B N1B Fe1B 136(3) . . ?
C7A N4A Fe1A 116(2) . . ?
N3B N4A C7A 94(8) . . ?
N3B N4A Fe1A 149(8) . . ?
C6A N2A Fe1A 131(2) . . ?
C4A N2A C6A 112(3) . . ?
C4A N2A Fe1A 116(3) . . ?
C15A C14A H14A 118.8 . . ?
C15A C14A C13A 122.3(9) . . ?
C13A C14A H14A 118.8 . . ?
C14A C15A H15A 119.2 . . ?
C14A C15A C16A 121.6(9) . . ?
C16A C15A H15A 119.2 . . ?
C18A C13A C14A 116.1(6) . . ?
C11A C13A C14A 122.6(9) . . ?
C11A C13A C18A 121.3(9) . . ?
C2A C1A N1A 112(2) . . ?
C2A C1A C4A 135(3) . . ?
N1A C1A C4A 112(2) . . ?
C18A C17A H17A 120.2 . . ?
C18A C17A C16A 119.7(11) . . ?
C16A C17A H17A 120.2 . . ?
C13A C18A H18A 118.8 . . ?
C17A C18A C13A 122.3(8) . . ?
C17A C18A H18A 118.8 . . ?
C5B C4B N2B 109(2) . . ?
C5B C4B C1B 137(3) . . ?
N2B C4B C1B 114(3) . . ?
C13A C11A C12A 122.4(9) . . ?
C13A C11A C10A 120.2(9) . . ?
C12A C11A C10A 117.4(7) . . ?
C6B N3 H3 123.7 . . ?
C6B N3 N2B 113(2) . . ?
N2B N3 H3 123.7 . . ?
C2A C3A H3A 126.5 . . ?
N3A C3A H3A 126.5 . . ?
N3A C3A C2A 107(3) . . ?
C9B C8B H8B 124.5 . . ?
C9B C8B S2B 111.0(13) . . ?
S2B C8B H8B 124.5 . . ?
N4B C9B C8B 111(6) . . ?
C7A C7A N4A 115(3) 2_656 . ?
C8A C7A N4A 114(4) . . ?
C8A C7A C7A 129(3) . 2_656 ?
N6A C12A C11A 178.7(12) . . ?
S1A C5A H5A 123.7 . . ?
C6A C5A S1A 113(2) . . ?
C6A C5A H5A 123.7 . . ?
C1A C2A C3A 100(3) . . ?
C1A C2A H2A 129.8 . . ?
C3A C2A H2A 129.8 . . ?
C4B C5B H5B 126.2 . . ?
C6B C5B C4B 107.5(19) . . ?
C6B C5B H5B 126.2 . . ?
N2A C6A C5A 111(3) . . ?
C14B C13B C18B 116.6(13) . . ?
C11B C13B C18B 123.9(17) . . ?
C11B C13B C14B 119.5(18) . . ?
N4A N3B H3B 118.9 . . ?
C9A N3B N4A 122(5) . . ?
C9A N3B H3B 118.9 . . ?
C13B C18B H18B 119.1 . . ?
C17B C18B C13B 121.8(16) . . ?
C17B C18B H18B 119.1 . . ?
C14B C15B H15B 118.0 . . ?
C14B C15B C16B 123.9(17) . . ?
C16B C15B H15B 118.0 . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B C13B 120.9(17) . . ?
C15B C14B H14B 119.6 . . ?
N6B C12B C11B 177(2) . . ?
C13B C11B C12B 122.1(17) . . ?
C10B C11B C13B 128(2) . . ?
C10B C11B C12B 110.0(16) . . ?
C3A N3A H3AA 122.7 . . ?
C3A N3A N1A 115(3) . . ?
N1A N3A H3AA 122.7 . . ?
N5B C10B C11B 178(3) . . ?
N5A C10A C11A 179.2(16) . . ?
C18B C17B H17B 116.4 . . ?
C18B C17B C16B 127(2) . . ?
C16B C17B H17B 116.4 . . ?
N9 C21 C22 177.1(9) . . ?
N10 C23 C22 175.9(12) . . ?
C21 C22 C23 115.9(8) . . ?
C24 C22 C21 122.0(7) . . ?
C24 C22 C23 122.1(8) . . ?
C22 C24 C29 121.7(7) . . ?
C22 C24 C25 122.3(7) . . ?
C25 C24 C29 116.0(8) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.1(7) . . ?
C28 C29 H29 119.4 . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.7(7) . . ?
C26 C25 H25 118.6 . . ?
C29 C28 H28 118.8 . . ?
C29 C28 C27 122.5(7) . . ?
C27 C28 H28 118.8 . . ?
C28 C27 C26 116.0(7) . . ?
C30 C27 C28 123.0(8) . . ?
C30 C27 C26 121.0(8) . . ?
C25 C26 C27 121.7(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C27 C30 C32 123.3(9) . . ?
C27 C30 C31 122.0(8) . . ?
C31 C30 C32 114.4(10) . . ?
N12 C32 C30 178.5(11) . . ?
N11 C31 C30 178.2(12) . . ?
C15A C16A C17A 118.0(11) . . ?
C15A C16A C19A 123.9(9) . . ?
C19A C16A C17A 118.0(15) . . ?
N7A C20A C19A 179(2) . . ?
N8A C21A C19A 178.0(16) . . ?
C16A C19A C20A 119.8(11) . . ?
C16A C19A C21A 123.9(10) . . ?
C21A C19A C20A 116.3(7) . . ?
N8B C21B C19B 178.5(16) . . ?
N7B C20B C19B 178(2) . . ?
C17B C16B C15B 109(2) . . ?
C19B C16B C15B 118.7(19) . . ?
C19B C16B C17B 131(3) . . ?
C20B C19B C21B 114.6(15) . . ?
C16B C19B C21B 118(2) . . ?
C16B C19B C20B 127(2) . . ?
N3 C6B C5B 107(2) . . ?
N3 C6B H6B 126.7 . . ?
C5B C6B H6B 126.7 . . ?
C4B N2B Fe1B 114(2) . . ?
N3 N2B Fe1B 142(2) . . ?
N3 N2B C4B 104(3) . . ?
C1A N1A N3A 105(3) . . ?
C1A N1A Fe1A 116(2) . . ?
N3A N1A Fe1A 139(3) . . ?
N1B C1B S1B 112.9(18) . . ?
N1B C1B C4B 121(2) . . ?
C4B C1B S1B 125(2) . . ?
N1B C3B C2B 113(3) . . ?
N2A C4A S1A 115(2) . . ?
N2A C4A C1A 121(3) . . ?
C1A C4A S1A 123(2) . . ?
S1B C2B H2B 125.5 . . ?
C3B C2B S1B 109(3) . . ?
C3B C2B H2B 125.5 . . ?
N4A Fe1A N4A 76(5) . 2_656 ?
N4A Fe1A N2A 101(2) 2_656 2_656 ?
N4A Fe1A N2A 101(2) . . ?
N4A Fe1A N2A 96(2) . 2_656 ?
N4A Fe1A N2A 96(2) 2_656 . ?
N4A Fe1A N1A 163(3) . 2_656 ?
N4A Fe1A N1A 163(3) 2_656 . ?
N4A Fe1A N1A 91(3) 2_656 2_656 ?
N4A Fe1A N1A 91(3) . . ?
N2A Fe1A N2A 158(4) 2_656 . ?
N2A Fe1A N1A 74.1(18) . . ?
N2A Fe1A N1A 92(2) . 2_656 ?
N2A Fe1A N1A 74.1(18) 2_656 2_656 ?
N2A Fe1A N1A 92(2) 2_656 . ?
N1A Fe1A N1A 103(5) 2_656 . ?
C9B N4B Fe1B 132(8) . . ?
C7B N4B Fe1B 111(2) . . ?
C7B N4B C9B 117(9) . . ?
C7A C8A H8A 127.0 . . ?
C7A C8A C9A 106(3) . . ?
C9A C8A H8A 127.0 . . ?
C7B S2B C8B 88.2(16) . . ?
N4B C7B S2B 113(4) . . ?
N4B C7B C7B 120(3) . 2_656 ?
C7B C7B S2B 127.0(14) 2_656 . ?
N3B C9A C8A 102.5(17) . . ?
N3B C9A H9A 128.8 . . ?
C8A C9A H9A 128.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1B N1B C1B S1B -171(4) . . . . ?
Fe1B N1B C1B C4B 0(8) . . . . ?
Fe1B N1B C3B C2B 174(7) . . . . ?
Fe1B N4B C7B S2B 180(4) . . . . ?
Fe1B N4B C7B C7B -8(6) . . . 2_656 ?
S1A C5A C6A N2A 0(3) . . . . ?
N1B C3B C2B S1B -8(7) . . . . ?
N4A C7A C8A C9A 11(5) . . . . ?
N4A N3B C9A C8A 2(4) . . . . ?
C14A C15A C16A C17A -1(2) . . . . ?
C14A C15A C16A C19A -179.0(13) . . . . ?
C14A C13A C18A C17A -1.7(16) . . . . ?
C14A C13A C11A C12A -179.1(11) . . . . ?
C14A C13A C11A C10A 3.5(17) . . . . ?
C15A C14A C13A C18A 0.7(17) . . . . ?
C15A C14A C13A C11A 178.6(11) . . . . ?
C15A C16A C19A C20A -1(2) . . . . ?
C15A C16A C19A C21A -179.2(14) . . . . ?
C13A C14A C15A C16A 0.8(19) . . . . ?
C17A C16A C19A C20A -178.3(13) . . . . ?
C17A C16A C19A C21A 3(2) . . . . ?
C18A C13A C11A C12A -1.3(16) . . . . ?
C18A C13A C11A C10A -178.8(12) . . . . ?
C18A C17A C16A C15A 0.3(19) . . . . ?
C18A C17A C16A C19A 178.2(12) . . . . ?
C4B C5B C6B N3 0(2) . . . . ?
C11A C13A C18A C17A -179.6(10) . . . . ?
C3A N3A N1A C1A -4(7) . . . . ?
C3A N3A N1A Fe1A 168(8) . . . . ?
C8B C9B N4B Fe1B -177(4) . . . . ?
C8B C9B N4B C7B 0(2) . . . . ?
C8B S2B C7B N4B -2(3) . . . . ?
C8B S2B C7B C7B -173(9) . . . 2_656 ?
C9B C8B S2B C7B 2(3) . . . . ?
C9B N4B C7B S2B 2(3) . . . . ?
C9B N4B C7B C7B 174(9) . . . 2_656 ?
C7A N4A N3B C9A 4(2) . . . . ?
C7A C7A C8A C9A 175(8) 2_656 . . . ?
C7A C8A C9A N3B -7(5) . . . . ?
C5A S1A C4A N2A 6(3) . . . . ?
C5A S1A C4A C1A 175(3) . . . . ?
C2A C1A N1A N3A -3(7) . . . . ?
C2A C1A N1A Fe1A -177(4) . . . . ?
C2A C1A C4A S1A 7(7) . . . . ?
C2A C1A C4A N2A 175(5) . . . . ?
C2A C3A N3A N1A 8(7) . . . . ?
C5B C4B N2B Fe1B -177(3) . . . . ?
C5B C4B N2B N3 2(4) . . . . ?
C5B C4B C1B S1B -16(7) . . . . ?
C5B C4B C1B N1B 175(5) . . . . ?
C6A N2A C4A S1A -7(4) . . . . ?
C6A N2A C4A C1A -176(3) . . . . ?
C13B C18B C17B C16B 2(4) . . . . ?
N3B N4A C7A C7A -175(8) . . . 2_656 ?
N3B N4A C7A C8A -9(4) . . . . ?
C18B C13B C14B C15B -1(3) . . . . ?
C18B C13B C11B C12B 7(3) . . . . ?
C18B C13B C11B C10B -179(3) . . . . ?
C18B C17B C16B C15B -4(3) . . . . ?
C18B C17B C16B C19B -174(3) . . . . ?
C15B C16B C19B C21B -178(2) . . . . ?
C15B C16B C19B C20B 9(4) . . . . ?
C14B C13B C18B C17B 1(3) . . . . ?
C14B C13B C11B C12B -176(2) . . . . ?
C14B C13B C11B C10B -2(4) . . . . ?
C14B C15B C16B C17B 3(3) . . . . ?
C14B C15B C16B C19B 176(3) . . . . ?
C11B C13B C18B C17B 179(2) . . . . ?
C11B C13B C14B C15B -179(2) . . . . ?
N3A C3A C2A C1A -9(6) . . . . ?
C17B C16B C19B C21B -8(5) . . . . ?
C17B C16B C19B C20B 180(3) . . . . ?
C21 C22 C24 C29 176.7(7) . . . . ?
C21 C22 C24 C25 -1.6(12) . . . . ?
C23 C22 C24 C29 -1.0(13) . . . . ?
C23 C22 C24 C25 -179.2(7) . . . . ?
C22 C24 C29 C28 -178.4(8) . . . . ?
C22 C24 C25 C26 179.7(8) . . . . ?
C24 C29 C28 C27 -0.4(13) . . . . ?
C24 C25 C26 C27 -2.1(13) . . . . ?
C29 C24 C25 C26 1.3(12) . . . . ?
C29 C28 C27 C26 -0.3(12) . . . . ?
C29 C28 C27 C30 179.9(9) . . . . ?
C25 C24 C29 C28 -0.1(11) . . . . ?
C28 C27 C26 C25 1.5(12) . . . . ?
C28 C27 C30 C32 -0.6(14) . . . . ?
C28 C27 C30 C31 -174.1(8) . . . . ?
C26 C27 C30 C32 179.6(8) . . . . ?
C26 C27 C30 C31 6.1(14) . . . . ?
C30 C27 C26 C25 -178.6(9) . . . . ?
C16A C17A C18A C13A 1.2(17) . . . . ?
C16B C15B C14B C13B -2(3) . . . . ?
C6B N3 N2B Fe1B 177(5) . . . . ?
C6B N3 N2B C4B -2(4) . . . . ?
N2B C4B C5B C6B -2(3) . . . . ?
N2B C4B C1B S1B 170(3) . . . . ?
N2B C4B C1B N1B 1(7) . . . . ?
N2B N3 C6B C5B 1(3) . . . . ?
N1A C1A C2A C3A 7(6) . . . . ?
N1A C1A C4A S1A 179(4) . . . . ?
N1A C1A C4A N2A -13(6) . . . . ?
C1B S1B C2B C3B 8(5) . . . . ?
C1B N1B C3B C2B 4(7) . . . . ?
C1B C4B C5B C6B -176(4) . . . . ?
C1B C4B N2B Fe1B -1(4) . . . . ?
C1B C4B N2B N3 178(3) . . . . ?
C3B N1B C1B S1B 2(7) . . . . ?
C3B N1B C1B C4B 172(5) . . . . ?
C4A S1A C5A C6A -3.3(16) . . . . ?
C4A N2A C6A C5A 4(4) . . . . ?
C4A C1A C2A C3A 179(5) . . . . ?
C4A C1A N1A N3A -177(4) . . . . ?
C4A C1A N1A Fe1A 9(7) . . . . ?
C2B S1B C1B N1B -6(6) . . . . ?
C2B S1B C1B C4B -176(4) . . . . ?
Fe1A N4A C7A C7A 11(6) . . . 2_656 ?
Fe1A N4A C7A C8A 177(6) . . . . ?
Fe1A N4A N3B C9A 174(6) . . . . ?
Fe1A N2A C6A C5A 176(3) . . . . ?
Fe1A N2A C4A S1A 180(2) . . . . ?
Fe1A N2A C4A C1A 11(5) . . . . ?
S2B C8B C9B N4B -1(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 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       'Magnetic properties'
