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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2326668'
loop_
_audit_author_name
_audit_author_address
'Meng Ling Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 B2 Fe N6, 1[H2O], 2[CH3OH], 1[C3H7NO]'
_chemical_formula_sum            'C29 H39 B2 Fe N7 O4'
_chemical_formula_weight         627.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.5472(3)
_cell_length_b                   9.5472(3)
_cell_length_c                   16.7921(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1530.58(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5330
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.611
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                761
_reflns_number_total             796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         796
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.360
_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)+(0.0332P)²+0.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87(5)
 0.13(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$5-C5_$5 \\sim C5_$5-C3
 with sigma of 0.02
 C4_$6-C5_$7 \\sim C5_$7-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim B1 \\sim C5: within 5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 5A
Uanis(B1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H1A(0.25) H1B(0.25) H1C(0.25) C5(0.25)
 Fixed Z: C5(0.5)
6.a Riding coordinates:
 B1(H1A,H1B,H1C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.0143(2) Uani 1 8 d S T P . .
N1 N 0.500000 0.500000 0.61569(18) 0.0195(7) Uani 1 4 d S T P . .
N2 N 0.64856(15) 0.64856(15) 0.500000 0.0178(5) Uani 1 2 d S TU P . .
C1 C 0.500000 0.500000 0.6825(3) 0.0405(11) Uani 1 4 d S T P . .
C2 C 0.6468(3) 0.7545(2) 0.55261(15) 0.0226(5) Uani 1 1 d . U . . .
H2 H 0.572825 0.758322 0.590405 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7474(3) 0.8580(3) 0.55422(16) 0.0292(6) Uani 1 1 d D U . . .
H3 H 0.742073 0.930781 0.592688 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8560(2) 0.8560(2) 0.500000 0.0315(7) Uani 1 2 d DS TU P . .
B1 B 0.500000 0.500000 0.7801(5) 0.117(4) Uani 1 4 d S TU P . .
H1A H 0.591570 0.531310 0.799489 0.176 Uiso 0.25 1 d R U P A -1
H1B H 0.427100 0.563650 0.799489 0.176 Uiso 0.25 1 d R U P A -1
H1C H 0.481320 0.405040 0.799489 0.176 Uiso 0.25 1 d R U P A -1
C5 C 0.9286(5) 0.9959(14) 0.500000 0.0207(12) Uani 0.25 1 d DS 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
Fe1 N1 1.943(3) . ?
Fe1 N1 1.943(3) 5_656 ?
Fe1 N2 2.006(2) 3_655 ?
Fe1 N2 2.006(2) 4_565 ?
Fe1 N2 2.006(2) 2_665 ?
Fe1 N2 2.006(2) . ?
N1 C1 1.121(5) . ?
N2 C2 1.343(3) . ?
N2 C2 1.343(3) 7_556 ?
C1 B1 1.639(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 C5 1.505(12) . ?
C4 C5 1.505(12) 7_556 ?
C4 C5 1.576(12) 6_576 ?
B1 H1A 0.9798 . ?
B1 H1B 0.9799 . ?
B1 H1C 0.9799 . ?
C5 C5 1.365(9) 2_775 ?

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 180.0 . 5_656 ?
N1 Fe1 N2 90.0 5_656 4_565 ?
N1 Fe1 N2 90.0 5_656 3_655 ?
N1 Fe1 N2 90.000(1) . 2_665 ?
N1 Fe1 N2 90.0 . 3_655 ?
N1 Fe1 N2 90.000(1) 5_656 2_665 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.0 . 4_565 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N2 Fe1 N2 180.0 4_565 3_655 ?
N2 Fe1 N2 90.0 2_665 3_655 ?
N2 Fe1 N2 90.0 4_565 . ?
N2 Fe1 N2 90.0 2_665 4_565 ?
N2 Fe1 N2 180.0 2_665 . ?
N2 Fe1 N2 90.0 3_655 . ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 121.57(13) 7_556 . ?
C2 N2 Fe1 121.57(13) . . ?
C2 N2 C2 116.9(3) . 7_556 ?
N1 C1 B1 180.0 . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 122.9(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C3 117.2(3) 7_556 . ?
C3 C4 C5 131.3(2) 7_556 . ?
C3 C4 C5 108.5(2) . 6_576 ?
C3 C4 C5 131.92(19) 7_556 6_576 ?
C3 C4 C5 109.5(2) 7_556 7_556 ?
C3 C4 C5 131.3(2) . 7_556 ?
C3 C4 C5 109.5(2) . . ?
C5 C4 C5 35.1(6) 7_556 . ?
C5 C4 C5 1.3(4) . 6_576 ?
C5 C4 C5 36.4(3) 7_556 6_576 ?
C1 B1 H1A 109.4 . . ?
C1 B1 H1B 109.4 . . ?
C1 B1 H1C 109.4 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C4 C5 C4 0.00(12) 6_576 4_575 ?
C4 C5 C4 126.4(3) . 4_575 ?
C4 C5 C4 126.4(3) . 6_576 ?
C5 C5 C4 112.8(13) 2_775 4_575 ?
C5 C5 C4 112.8(13) 2_775 6_576 ?
C5 C5 C4 120.8(13) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 179.88(19) . . . . ?
N2 C2 C3 C4 0.2(4) . . . . ?
C2 N2 C2 C3 -0.12(19) 7_556 . . . ?
C2 C3 C4 C3 -0.11(18) . . . 7_556 ?
C2 C3 C4 C5 -162.0(4) . . . 7_556 ?
C2 C3 C4 C5 164.6(3) . . . 6_576 ?
C2 C3 C4 C5 165.6(3) . . . . ?
C3 C4 C5 C4 118.5(3) 7_556 . . 6_576 ?
C3 C4 C5 C4 -44.44(14) . . . 4_575 ?
C3 C4 C5 C4 118.5(3) 7_556 . . 4_575 ?
C3 C4 C5 C4 -44.44(14) . . . 6_576 ?
C3 C4 C5 C5 -61.5(3) 7_556 . . 2_775 ?
C3 C4 C5 C5 135.56(14) . . . 2_775 ?
C5 C4 C5 C4 180.0 7_556 . . 4_575 ?
C5 C4 C5 C4 0.0 6_576 . . 4_575 ?
C5 C4 C5 C4 180.0 7_556 . . 6_576 ?
C5 C4 C5 C4 0.0 6_576 . . 6_576 ?
C5 C4 C5 C5 180.0 6_576 . . 2_775 ?
C5 C4 C5 C5 0.0 7_556 . . 2_775 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 132 electrons were 
found in a volume of 554Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O], 2[CH3OH], 1[C3H7NO] per Formula Unit 
which account for 172 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.804 -0.331 0.250 276.8 65.8 '1 H2O,2 CH3OH,1 C3H7NO'
2 -0.848 -0.758 0.750 276.8 65.8 '1 H2O,2 CH3OH,1 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87(5)
2 0.13(5)

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2326670'
loop_
_audit_author_name
_audit_author_address
'Meng Ling Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N6 Se2'
_chemical_formula_sum            'C27.50 H29.50 Fe N6.50 O3.50 Se2'
_chemical_formula_weight         720.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.5479(5)
_cell_length_b                   9.5479(5)
_cell_length_c                   16.7363(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1525.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.0214
_exptl_absorpt_correction_T_min  0.0041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                786
_reflns_number_total             958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         958
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.216
_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)+(0.1390P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1996
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(8)
 0.18(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$2-C5_$2 \\sim C5_$2-C3
 with sigma of 0.02
 C4_$3-C5_$4 \\sim C5_$4-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 5A
5. Others
 Fixed Sof: C5(0.25)
 Fixed Z: C5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.0159(6) Uani 1 8 d S T P . .
Se1 Se 0.500000 0.500000 0.79137(8) 0.0822(9) Uani 1 4 d S T P . .
N1 N 0.500000 0.500000 0.6154(5) 0.0197(15) Uani 1 4 d S T P . .
N2 N 0.6481(4) 0.6481(4) 0.500000 0.0212(11) Uani 1 2 d S TU P . .
C1 C 0.500000 0.500000 0.6849(8) 0.031(2) Uani 1 4 d S T P . .
C2 C 0.6459(6) 0.7549(6) 0.5525(4) 0.0265(13) Uani 1 1 d . U . . .
H2 H 0.572212 0.759264 0.590627 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7468(7) 0.8582(6) 0.5529(5) 0.0342(14) Uani 1 1 d D U . . .
H3 H 0.740417 0.932289 0.590619 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8559(5) 0.8559(5) 0.500000 0.0351(16) Uani 1 2 d DS TU P . .
C5 C 0.9305(10) 0.9953(14) 0.500000 0.022(2) Uani 0.25 1 d DS U P A -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 1.931(8) 5_656 ?
Fe1 N1 1.931(8) . ?
Fe1 N2 2.000(5) 3_655 ?
Fe1 N2 2.000(5) . ?
Fe1 N2 2.000(5) 2_665 ?
Fe1 N2 2.000(5) 4_565 ?
Se1 C1 1.782(13) . ?
N1 C1 1.163(15) . ?
N2 C2 1.347(7) . ?
N2 C2 1.347(7) 7_556 ?
C2 H2 0.9500 . ?
C2 C3 1.379(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(9) . ?
C4 C5 1.510(13) . ?
C4 C5 1.510(13) 7_556 ?
C5 C5 1.329(18) 2_775 ?

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 180.0 5_656 . ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.0 5_656 3_655 ?
N1 Fe1 N2 90.000(1) 5_656 2_665 ?
N1 Fe1 N2 90.0 . 4_565 ?
N1 Fe1 N2 90.000(1) . 2_665 ?
N1 Fe1 N2 90.0 . 3_655 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N1 Fe1 N2 90.0 5_656 4_565 ?
N2 Fe1 N2 180.0 4_565 3_655 ?
N2 Fe1 N2 90.0 . 4_565 ?
N2 Fe1 N2 90.0 . 3_655 ?
N2 Fe1 N2 180.0 2_665 . ?
N2 Fe1 N2 90.0 2_665 3_655 ?
N2 Fe1 N2 90.0 2_665 4_565 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 121.6(3) . . ?
C2 N2 Fe1 121.6(3) 7_556 . ?
C2 N2 C2 116.8(7) 7_556 . ?
N1 C1 Se1 180.0 . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C3 116.4(7) 7_556 . ?
C3 C4 C5 131.6(4) 7_556 . ?
C3 C4 C5 110.2(4) . . ?
C3 C4 C5 110.2(4) 7_556 7_556 ?
C3 C4 C5 131.6(4) . 7_556 ?
C5 C4 C5 33.7(8) 7_556 . ?
C5 C5 C4 122.0(15) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -179.6(5) . . . . ?
N2 C2 C3 C4 -0.8(10) . . . . ?
C2 N2 C2 C3 0.4(5) 7_556 . . . ?
C2 C3 C4 C3 0.4(5) . . . 7_556 ?
C2 C3 C4 C5 166.8(6) . . . . ?
C2 C3 C4 C5 -162.4(7) . . . 7_556 ?
C3 C4 C5 C5 -60.0(5) 7_556 . . 2_775 ?
C3 C4 C5 C5 136.4(3) . . . 2_775 ?
C5 C4 C5 C5 0.0 7_556 . . 2_775 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.177 -0.650 0.250 288.7 30.7 '1 H2O,2 CH3OH,0.5 C3H7NO'
2 -0.688 0.230 0.750 288.7 30.7 '1 H2O,2 CH3OH,0.5 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(8)
2 0.18(8)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2326672'
loop_
_audit_author_name
_audit_author_address
'Meng Ling Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N6 S2'
_chemical_formula_sum            'C27.50 H29.50 Fe N6.50 O3.50 S2'
_chemical_formula_weight         627.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.54260(10)
_cell_length_b                   9.54260(10)
_cell_length_c                   16.2834(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1482.79(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1800
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                713
_reflns_number_total             924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         924
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.109
_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)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(9)
 0.31(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$2-C5_$2 \\sim C5_$2-C3
 with sigma of 0.02
 C4_$3-C5_$4 \\sim C5_$4-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 5A
Uanis(S1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C5(0.25)
 Fixed Z: C5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.0150(4) Uani 1 8 d S T P . .
S1 S 0.500000 0.500000 0.79007(14) 0.0740(11) Uani 1 4 d S TU P . .
N1 N 0.500000 0.500000 0.6188(4) 0.0178(12) Uani 1 4 d S T P . .
N2 N 0.6479(3) 0.6479(3) 0.500000 0.0176(9) Uani 1 2 d S TU P . .
C1 C 0.500000 0.500000 0.6896(4) 0.0224(15) Uani 1 4 d S T P . .
C2 C 0.6458(5) 0.7548(5) 0.5541(3) 0.0222(9) Uani 1 1 d . U . . .
H2 H 0.571625 0.758921 0.592887 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7461(5) 0.8583(5) 0.5557(3) 0.0288(10) Uani 1 1 d D U . . .
H3 H 0.739913 0.931417 0.595148 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8563(4) 0.8563(4) 0.500000 0.0295(12) Uani 1 2 d DS TU P . .
C5 C 0.9291(8) 0.9957(14) 0.500000 0.0174(19) Uani 0.25 1 d DS U P A -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 1.935(6) . ?
Fe1 N1 1.935(6) 5_656 ?
Fe1 N2 1.996(4) 3_655 ?
Fe1 N2 1.996(4) 2_665 ?
Fe1 N2 1.996(4) . ?
Fe1 N2 1.996(4) 4_565 ?
S1 C1 1.635(8) . ?
N1 C1 1.153(9) . ?
N2 C2 1.348(5) . ?
N2 C2 1.348(5) 7_556 ?
C2 H2 0.9500 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 C5 1.501(13) . ?
C4 C5 1.501(13) 7_556 ?
C5 C5 1.355(15) 2_775 ?

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 180.0 . 5_656 ?
N1 Fe1 N2 90.000(1) 5_656 2_665 ?
N1 Fe1 N2 90.0 . 3_655 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.0 5_656 4_565 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N1 Fe1 N2 90.0 5_656 3_655 ?
N1 Fe1 N2 90.000(1) . 2_665 ?
N1 Fe1 N2 90.0 . 4_565 ?
N2 Fe1 N2 180.0 4_565 3_655 ?
N2 Fe1 N2 90.0 2_665 4_565 ?
N2 Fe1 N2 90.0 2_665 3_655 ?
N2 Fe1 N2 180.0 . 2_665 ?
N2 Fe1 N2 90.0 . 3_655 ?
N2 Fe1 N2 90.0 . 4_565 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 121.7(3) . . ?
C2 N2 Fe1 121.7(3) 7_556 . ?
C2 N2 C2 116.6(5) 7_556 . ?
N1 C1 S1 180.0 . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.1(5) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C3 116.5(5) 7_556 . ?
C3 C4 C5 131.7(3) . 7_556 ?
C3 C4 C5 109.8(3) . . ?
C3 C4 C5 109.8(3) 7_556 7_556 ?
C3 C4 C5 131.7(3) 7_556 . ?
C5 C4 C5 34.8(7) 7_556 . ?
C5 C5 C4 121.1(14) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 180.0(3) . . . . ?
N2 C2 C3 C4 0.1(7) . . . . ?
C2 N2 C2 C3 0.0(3) 7_556 . . . ?
C2 C3 C4 C3 0.0(3) . . . 7_556 ?
C2 C3 C4 C5 165.8(5) . . . . ?
C2 C3 C4 C5 -162.1(5) . . . 7_556 ?
C3 C4 C5 C5 -61.0(4) 7_556 . . 2_775 ?
C3 C4 C5 C5 136.0(2) . . . 2_775 ?
C5 C4 C5 C5 0.0 7_556 . . 2_775 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.265 -0.546 0.250 273.1 111.9 '1 H2O,2 CH3OH,0.5 C3H7NO'
2 -0.111 -0.007 0.750 273.1 111.9 '1 H2O,2 CH3OH,0.5 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(9)
2 0.31(9)

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2326669'
loop_
_audit_author_name
_audit_author_address
'Meng Ling Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 B2 Fe N6'
_chemical_formula_sum            'C29 H39 B2 Fe N7 O4'
_chemical_formula_weight         627.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.8102(6)
_cell_length_b                   9.8102(6)
_cell_length_c                   17.649(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1698.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                813
_reflns_number_total             891
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         891
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.230
_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)+(0.0837P)²+0.8650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1369
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(6)
 0.36(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$2-C5_$2 \\sim C5_$2-C3
 with sigma of 0.02
 C4_$3-C5_$4 \\sim C5_$4-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim B1 \\sim C5: within 5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 5A
Uanis(B1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H1A(0.25) H1B(0.25) H1C(0.25) C5(0.25)
 Fixed Z: C5(0.5)
6.a Riding coordinates:
 B1(H1A,H1B,H1C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.0330(5) Uani 1 8 d S T P . .
N1 N 0.500000 0.500000 0.6206(3) 0.0431(13) Uani 1 4 d S T P . .
N2 N 0.6592(2) 0.6592(2) 0.500000 0.0407(9) Uani 1 2 d S TU P . .
C1 C 0.500000 0.500000 0.6844(5) 0.069(2) Uani 1 4 d S T P . .
C2 C 0.6643(5) 0.7560(5) 0.5530(3) 0.0557(12) Uani 1 1 d . U . . .
H2 H 0.597989 0.755801 0.590694 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7619(5) 0.8553(5) 0.5549(3) 0.0597(12) Uani 1 1 d D U . . .
H3 H 0.761453 0.919625 0.593606 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8603(3) 0.8603(3) 0.500000 0.0474(11) Uani 1 2 d DS TU P . .
B1 B 0.500000 0.500000 0.7768(9) 0.140(6) Uani 1 4 d S TU P . .
H1A H 0.591570 0.531310 0.796218 0.210 Uiso 0.25 1 d R U P A -1
H1B H 0.427100 0.563650 0.796218 0.210 Uiso 0.25 1 d R U P A -1
H1C H 0.481320 0.405040 0.796218 0.210 Uiso 0.25 1 d R U P A -1
C5 C 0.9316(7) 0.9966(13) 0.500000 0.041(2) Uani 0.25 1 d DS 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
Fe1 N1 2.128(6) 5_656 ?
Fe1 N1 2.128(6) . ?
Fe1 N2 2.209(3) 3_655 ?
Fe1 N2 2.209(3) 2_665 ?
Fe1 N2 2.209(3) . ?
Fe1 N2 2.209(3) 4_565 ?
N1 C1 1.127(10) . ?
N2 C2 1.334(5) . ?
N2 C2 1.334(5) 7_556 ?
C1 B1 1.630(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(6) . ?
C4 C5 1.509(12) . ?
C4 C5 1.509(12) 7_556 ?
B1 H1A 1.0094 . ?
B1 H1B 1.0094 . ?
B1 H1C 1.0094 . ?
C5 C5 1.343(14) 2_775 ?

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 180.0 5_656 . ?
N1 Fe1 N2 90.000(1) . 2_665 ?
N1 Fe1 N2 90.0 5_656 3_655 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N1 Fe1 N2 90.0 . 4_565 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.0 . 3_655 ?
N1 Fe1 N2 90.000(1) 5_656 2_665 ?
N1 Fe1 N2 90.0 5_656 4_565 ?
N2 Fe1 N2 180.0 4_565 3_655 ?
N2 Fe1 N2 90.0 . 4_565 ?
N2 Fe1 N2 90.0 2_665 3_655 ?
N2 Fe1 N2 180.0 . 2_665 ?
N2 Fe1 N2 90.0 . 3_655 ?
N2 Fe1 N2 90.0 2_665 4_565 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 122.0(2) 7_556 . ?
C2 N2 Fe1 122.0(2) . . ?
C2 N2 C2 116.1(4) 7_556 . ?
N1 C1 B1 180.0 . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.4(4) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C3 116.7(5) 7_556 . ?
C3 C4 C5 111.0(3) 7_556 7_556 ?
C3 C4 C5 111.0(3) . . ?
C3 C4 C5 129.9(3) . 7_556 ?
C3 C4 C5 129.9(3) 7_556 . ?
C5 C4 C5 34.8(7) 7_556 . ?
C1 B1 H1A 109.9 . . ?
C1 B1 H1B 109.9 . . ?
C1 B1 H1C 109.8 . . ?
H1A B1 H1B 109.1 . . ?
H1A B1 H1C 109.1 . . ?
H1B B1 H1C 109.1 . . ?
C5 C5 C4 120.4(14) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 179.6(4) . . . . ?
N2 C2 C3 C4 0.9(8) . . . . ?
C2 N2 C2 C3 -0.4(4) 7_556 . . . ?
C2 C3 C4 C3 -0.4(4) . . . 7_556 ?
C2 C3 C4 C5 164.1(5) . . . . ?
C2 C3 C4 C5 -161.5(6) . . . 7_556 ?
C3 C4 C5 C5 -67.4(4) 7_556 . . 2_775 ?
C3 C4 C5 C5 130.7(3) . . . 2_775 ?
C5 C4 C5 C5 0.0 7_556 . . 2_775 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.148 -0.661 -0.169 721.4 153.3 '2 H2O,4 CH3OH,2 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(6)
2 0.36(6)

####################################################################### 
# 
# 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_v
_database_code_depnum_ccdc_archive 'CCDC 2326671'
loop_
_audit_author_name
_audit_author_address
'Meng Ling Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N6 Se2'
_chemical_formula_sum            'C27.50 H29.50 Fe N6.50 O3.50 Se2'
_chemical_formula_weight         720.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.8316(4)
_cell_length_b                   9.8316(4)
_cell_length_c                   17.3768(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1679.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    250.15
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5361
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                783
_reflns_number_total             971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         971
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.152
_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)+(0.1671P)²+2.2213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2493
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(10)
 0.37(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$2-C5_$2 \\sim C5_$2-C3
 with sigma of 0.02
 C4_$3-C5_$4 \\sim C5_$4-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 5A
5. Others
 Fixed Sof: C5(0.25)
 Fixed Z: C5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.0346(8) Uani 1 8 d S T P . .
Se1 Se 0.500000 0.500000 0.79019(12) 0.1341(15) Uani 1 4 d S T P . .
N1 N 0.500000 0.500000 0.6203(6) 0.040(2) Uani 1 4 d S T P . .
N2 N 0.6597(4) 0.6597(4) 0.500000 0.0408(15) Uani 1 2 d S TU P . .
C1 C 0.500000 0.500000 0.6852(10) 0.053(3) Uani 1 4 d S T P . .
C2 C 0.6622(7) 0.7586(7) 0.5541(5) 0.0481(17) Uani 1 1 d . U . . .
H2 H 0.594545 0.759565 0.592315 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7612(8) 0.8584(7) 0.5548(6) 0.0532(18) Uani 1 1 d D U . . .
H3 H 0.759852 0.925315 0.593420 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8612(6) 0.8612(6) 0.500000 0.0484(19) Uani 1 2 d DS TU P . .
C5 C 0.9332(10) 0.9961(14) 0.500000 0.044(3) Uani 0.25 1 d DS U P A -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 2.090(10) 5_656 ?
Fe1 N1 2.090(10) . ?
Fe1 N2 2.221(6) 3_655 ?
Fe1 N2 2.221(6) 2_665 ?
Fe1 N2 2.221(6) . ?
Fe1 N2 2.221(6) 4_565 ?
Se1 C1 1.824(17) . ?
N1 C1 1.13(2) . ?
N2 C2 1.353(8) . ?
N2 C2 1.353(8) 7_556 ?
C2 H2 0.9400 . ?
C2 C3 1.382(10) . ?
C3 H3 0.9400 . ?
C3 C4 1.369(10) . ?
C4 C5 1.504(13) . ?
C4 C5 1.504(13) 7_556 ?
C5 C5 1.31(2) 2_775 ?

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 180.0 5_656 . ?
N1 Fe1 N2 90.000(2) . 2_665 ?
N1 Fe1 N2 90.0 5_656 3_655 ?
N1 Fe1 N2 90.000(2) 5_656 . ?
N1 Fe1 N2 90.0 . 4_565 ?
N1 Fe1 N2 90.000(2) . . ?
N1 Fe1 N2 90.0 . 3_655 ?
N1 Fe1 N2 90.000(2) 5_656 2_665 ?
N1 Fe1 N2 90.0 5_656 4_565 ?
N2 Fe1 N2 180.0 4_565 3_655 ?
N2 Fe1 N2 90.0 2_665 4_565 ?
N2 Fe1 N2 90.0 2_665 3_655 ?
N2 Fe1 N2 180.0 . 2_665 ?
N2 Fe1 N2 90.0 . 3_655 ?
N2 Fe1 N2 90.0 . 4_565 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 121.4(4) . . ?
C2 N2 Fe1 121.4(4) 7_556 . ?
C2 N2 C2 117.2(7) 7_556 . ?
N1 C1 Se1 180.0 . . ?
N2 C2 H2 119.0 . . ?
N2 C2 C3 121.9(7) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C3 117.1(8) 7_556 . ?
C3 C4 C5 130.0(5) 7_556 . ?
C3 C4 C5 110.8(5) . . ?
C3 C4 C5 110.8(5) 7_556 7_556 ?
C3 C4 C5 130.0(5) . 7_556 ?
C5 C4 C5 33.8(9) 7_556 . ?
C5 C5 C4 121.5(15) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 179.9(7) . . . . ?
N2 C2 C3 C4 0.3(14) . . . . ?
C2 N2 C2 C3 -0.1(7) 7_556 . . . ?
C2 C3 C4 C3 -0.1(7) . . . 7_556 ?
C2 C3 C4 C5 165.2(8) . . . . ?
C2 C3 C4 C5 -162.1(8) . . . 7_556 ?
C3 C4 C5 C5 -65.2(6) 7_556 . . 2_775 ?
C3 C4 C5 C5 131.9(5) . . . 2_775 ?
C5 C4 C5 C5 0.0 7_556 . . 2_775 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.375 -0.169 -0.094 735.6 36.4 '2 H2O,4 CH3OH,1 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(10)
2 0.37(10)

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2326673'
loop_
_audit_author_name
_audit_author_address
'Meng Ling Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe N6 S2'
_chemical_formula_sum            'C27.50 H29.50 Fe N6.50 O3.50 S2'
_chemical_formula_weight         627.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   9.8267(12)
_cell_length_b                   9.8267(12)
_cell_length_c                   16.767(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1619.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    250.15
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6100
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                830
_reflns_number_total             939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.85(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         939
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.212
_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)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1210
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.15(5)
 0.85(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$2-C5_$2 \\sim C5_$2-C3
 with sigma of 0.02
 C4_$3-C5_$4 \\sim C5_$4-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 5A
Uanis(S1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C5(0.25)
 Fixed Z: C5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_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 0.500000 0.500000 0.0244(4) Uani 1 8 d S T P . .
S1 S 0.500000 0.500000 0.79084(11) 0.1083(11) Uani 1 4 d S TU P . .
N1 N 0.500000 0.500000 0.6248(3) 0.0338(11) Uani 1 4 d S T P . .
N2 N 0.6588(2) 0.6588(2) 0.500000 0.0313(7) Uani 1 2 d S TU P . .
C1 C 0.500000 0.500000 0.6925(4) 0.0418(14) Uani 1 4 d S T P . .
C2 C 0.6592(4) 0.7599(4) 0.5539(2) 0.0392(9) Uani 1 1 d . U . . .
H2 H 0.589501 0.762135 0.592329 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7562(4) 0.8599(4) 0.5557(2) 0.0412(9) Uani 1 1 d D U . . .
H3 H 0.751850 0.928349 0.594798 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8610(3) 0.8610(3) 0.500000 0.0383(9) Uani 1 2 d DS TU P . .
C5 C 0.9324(7) 0.9964(13) 0.500000 0.0295(16) Uani 0.25 1 d DS U P A -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 2.093(4) 5_656 ?
Fe1 N1 2.093(4) . ?
Fe1 N2 2.207(3) . ?
Fe1 N2 2.207(3) 4_565 ?
Fe1 N2 2.207(3) 2_665 ?
Fe1 N2 2.207(3) 3_655 ?
S1 C1 1.649(7) . ?
N1 C1 1.135(7) . ?
N2 C2 1.344(4) 7_556 ?
N2 C2 1.344(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.390(4) . ?
C4 C5 1.504(12) . ?
C4 C5 1.504(12) 7_556 ?
C5 C5 1.330(13) 2_775 ?

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 180.0 5_656 . ?
N1 Fe1 N2 90.0 . 4_565 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N1 Fe1 N2 90.000(1) 5_656 2_665 ?
N1 Fe1 N2 90.0 . 3_655 ?
N1 Fe1 N2 90.000(1) . 2_665 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.0 5_656 4_565 ?
N1 Fe1 N2 90.0 5_656 3_655 ?
N2 Fe1 N2 90.0 3_655 . ?
N2 Fe1 N2 180.0 4_565 3_655 ?
N2 Fe1 N2 90.0 4_565 . ?
N2 Fe1 N2 90.0 2_665 4_565 ?
N2 Fe1 N2 180.0 2_665 . ?
N2 Fe1 N2 90.0 2_665 3_655 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 121.66(18) 7_556 . ?
C2 N2 Fe1 121.66(18) . . ?
C2 N2 C2 116.7(4) . 7_556 ?
N1 C1 S1 180.0 . . ?
N2 C2 H2 118.4 . . ?
N2 C2 C3 123.2(3) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C3 116.1(4) 7_556 . ?
C3 C4 C5 131.2(3) . 7_556 ?
C3 C4 C5 110.6(3) . . ?
C3 C4 C5 110.6(3) 7_556 7_556 ?
C3 C4 C5 131.2(3) 7_556 . ?
C5 C4 C5 34.4(7) 7_556 . ?
C5 C5 C4 120.9(14) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 179.9(3) . . . . ?
N2 C2 C3 C4 0.1(5) . . . . ?
C2 N2 C2 C3 -0.1(3) 7_556 . . . ?
C2 C3 C4 C3 -0.1(3) . . . 7_556 ?
C2 C3 C4 C5 165.5(4) . . . . ?
C2 C3 C4 C5 -162.0(5) . . . 7_556 ?
C3 C4 C5 C5 -63.2(4) 7_556 . . 2_775 ?
C3 C4 C5 C5 134.1(2) . . . 2_775 ?
C5 C4 C5 C5 0.0 7_556 . . 2_775 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.969 0.749 -0.588 687.5 124.1 '2 H2O,4 CH3OH,1 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.15(5)
2 0.85(5)

