# Supplementary Information (SI) 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_100k
_database_code_depnum_ccdc_archive 'CCDC 2364851'
loop_
_audit_author_name
_audit_author_address
'Kaiping Xie'
;Huizhou University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Fe N8 O2 Pd S4, 2[CH3OH]'
_chemical_formula_sum            'C16 H20 Fe N8 O4 Pd S4'
_chemical_formula_weight         678.89
_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'
Pd Pd -0.9988 1.0072 '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                   18.9051(14)
_cell_length_b                   16.8361(15)
_cell_length_c                   8.3979(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.949(3)
_cell_angle_gamma                90
_cell_volume                     2403.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1883 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.7105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13654
_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         25.389
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1783
_reflns_number_total             2208
_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.
;
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.059
_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)+42.3746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c)
;
_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
Pd1 Pd 0.5000 0.71680(4) 0.7500 0.02159(18) Uani 1 2 d S T P . .
Fe1 Fe 0.2500 0.7500 1.0000 0.0178(3) Uani 1 2 d S . P . .
S1 S 0.50614(8) 0.71857(11) 1.03402(18) 0.0278(4) Uani 1 1 d . . . . .
S2 S 0.13793(8) 0.78722(11) 0.37492(18) 0.0301(4) Uani 1 1 d . . . . .
N4 N 0.2030(2) 0.7654(3) 0.7456(6) 0.0223(11) Uani 1 1 d . . . . .
N1 N 0.2295(3) 0.6329(3) 0.9656(6) 0.0262(11) Uani 1 1 d . . . . .
N3 N 0.3519(3) 0.7347(3) 1.0035(6) 0.0212(11) Uani 1 1 d . . . . .
O1 O 0.0836(4) 0.5005(4) 0.6771(9) 0.0736(19) Uani 1 1 d . . . . .
C7 C 0.1742(3) 0.7748(4) 0.5928(7) 0.0224(12) Uani 1 1 d . . . . .
C6 C 0.4138(3) 0.7281(4) 1.0108(7) 0.0229(13) Uani 1 1 d . . . . .
N2 N 0.2001(5) 0.4696(4) 0.9170(11) 0.061(2) Uani 1 1 d . . . . .
C4 C 0.1633(4) 0.6058(4) 0.8358(9) 0.0339(15) Uani 1 1 d . . . . .
H4 H 0.1246 0.6417 0.7592 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2813(4) 0.5797(4) 1.0729(11) 0.0447(18) Uani 1 1 d . . . . .
H1 H 0.3292 0.5970 1.1670 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1511(5) 0.5233(5) 0.8131(11) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.2645(6) 0.5000(5) 1.0453(15) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.3020 0.4639 1.1246 0.085 Uiso 1 1 calc R U . . .
C5 C 0.0712(6) 0.4150(5) 0.6516(16) 0.094(4) Uani 1 1 d . . . . .
H5A H 0.0204 0.4049 0.5503 0.141 Uiso 1 1 calc R U . . .
H5B H 0.0714 0.3912 0.7583 0.141 Uiso 1 1 calc R U . . .
H5C H 0.1134 0.3915 0.6291 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.3369(13) 2_656 ?
Pd1 S1 2.3369(13) . ?
Pd1 S2 2.3475(13) 8_566 ?
Pd1 S2 2.3475(13) 7_566 ?
Fe1 N4 1.939(5) . ?
Fe1 N4 1.939(5) 7_567 ?
Fe1 N1 2.006(5) 7_567 ?
Fe1 N1 2.006(5) . ?
Fe1 N3 1.931(4) 7_567 ?
Fe1 N3 1.931(4) . ?
S1 C6 1.677(6) . ?
S2 Pd1 2.3474(13) 7_566 ?
S2 C7 1.662(6) . ?
N4 C7 1.165(7) . ?
N1 C4 1.330(8) . ?
N1 C1 1.342(8) . ?
N3 C6 1.150(7) . ?
O1 C3 1.343(10) . ?
O1 C5 1.460(10) . ?
N2 C3 1.315(11) . ?
N2 C2 1.326(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.407(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(11) . ?
C2 H2 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
S1 Pd1 S1 178.54(9) 2_656 . ?
S1 Pd1 S2 90.34(5) 2_656 8_566 ?
S1 Pd1 S2 89.70(5) 2_656 7_566 ?
S1 Pd1 S2 90.34(5) . 7_566 ?
S1 Pd1 S2 89.71(5) . 8_566 ?
S2 Pd1 S2 176.70(10) 7_566 8_566 ?
N4 Fe1 N4 180.0 7_567 . ?
N4 Fe1 N1 90.3(2) 7_567 7_567 ?
N4 Fe1 N1 90.3(2) . . ?
N4 Fe1 N1 89.7(2) 7_567 . ?
N4 Fe1 N1 89.7(2) . 7_567 ?
N1 Fe1 N1 180.00(5) . 7_567 ?
N3 Fe1 N4 90.45(17) . . ?
N3 Fe1 N4 90.45(17) 7_567 7_567 ?
N3 Fe1 N4 89.55(17) . 7_567 ?
N3 Fe1 N4 89.55(18) 7_567 . ?
N3 Fe1 N1 89.98(19) 7_567 . ?
N3 Fe1 N1 90.02(19) . . ?
N3 Fe1 N1 89.98(19) . 7_567 ?
N3 Fe1 N1 90.02(19) 7_567 7_567 ?
N3 Fe1 N3 180.0(3) . 7_567 ?
C6 S1 Pd1 107.35(18) . . ?
C7 S2 Pd1 109.31(18) . 7_566 ?
C7 N4 Fe1 179.5(4) . . ?
C4 N1 Fe1 120.6(4) . . ?
C4 N1 C1 118.0(6) . . ?
C1 N1 Fe1 121.4(5) . . ?
C6 N3 Fe1 177.1(5) . . ?
C3 O1 C5 116.0(8) . . ?
N4 C7 S2 176.8(5) . . ?
N3 C6 S1 176.8(5) . . ?
C3 N2 C2 113.7(7) . . ?
N1 C4 H4 120.3 . . ?
N1 C4 C3 119.3(7) . . ?
C3 C4 H4 120.3 . . ?
N1 C1 H1 120.3 . . ?
N1 C1 C2 119.4(8) . . ?
C2 C1 H1 120.3 . . ?
O1 C3 C4 115.8(8) . . ?
N2 C3 O1 120.0(7) . . ?
N2 C3 C4 124.3(8) . . ?
N2 C2 C1 125.2(9) . . ?
N2 C2 H2 117.4 . . ?
C1 C2 H2 117.4 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C4 C3 178.9(5) . . . . ?
Fe1 N1 C1 C2 179.4(6) . . . . ?
N1 C4 C3 O1 -178.7(6) . . . . ?
N1 C4 C3 N2 2.7(11) . . . . ?
N1 C1 C2 N2 0.9(14) . . . . ?
C4 N1 C1 C2 0.0(10) . . . . ?
C1 N1 C4 C3 -1.6(9) . . . . ?
C3 N2 C2 C1 0.0(14) . . . . ?
C2 N2 C3 O1 179.7(7) . . . . ?
C2 N2 C3 C4 -1.8(11) . . . . ?
C5 O1 C3 N2 -2.1(11) . . . . ?
C5 O1 C3 C4 179.3(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 126 electrons were 
found in a volume of 352Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH3OH] per formula unit 
which account for 144 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 0.000 0.000 -0.070 175.8 63.3 '4 CH3OH'
2 0.500 0.500 -0.610 175.8 63.3 '4 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_250k
_database_code_depnum_ccdc_archive 'CCDC 2364852'
loop_
_audit_author_name
_audit_author_address
'Kaiping Xie'
;Huizhou University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Fe N8 O2 Pd S4, 2[CH3OH]'
_chemical_formula_sum            'C16 H20 Fe N8 O4 Pd S4'
_chemical_formula_weight         678.89
_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'
Pd Pd -0.9988 1.0072 '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                   19.3064(13)
_cell_length_b                   17.1589(14)
_cell_length_c                   8.5765(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.947(3)
_cell_angle_gamma                90
_cell_volume                     2554.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3717
_cell_measurement_temperature    245.58
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.6475
_exptl_absorpt_correction_T_min  0.4118
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.1034 after correction.
The Ratio of minimum to maximum transmission is 0.6360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8671
_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         25.411
_diffrn_reflns_theta_min         3.339
_diffrn_ambient_temperature      245.58
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1748
_reflns_number_total             2359
_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.
;
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.056
_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)+(0.0688P)²+10.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim O1 \\sim C3 \\sim C4 \\sim N1 \\sim C1 \\sim C2 \\sim N2: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_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
Pd1 Pd 0.5000 0.71578(4) 0.7500 0.0326(3) Uani 1 2 d S T P . .
Fe1 Fe 0.2500 0.7500 1.0000 0.0335(3) Uani 1 2 d S . P . .
S1 S 0.50964(8) 0.71796(11) 1.03137(19) 0.0472(5) Uani 1 1 d . . . . .
S2 S 0.13452(8) 0.78816(12) 0.3646(2) 0.0518(5) Uani 1 1 d . . . . .
N4 N 0.1994(3) 0.7675(4) 0.7262(7) 0.0471(14) Uani 1 1 d . . . . .
N1 N 0.2257(4) 0.6244(4) 0.9605(10) 0.0660(15) Uani 1 1 d . U . . .
N3 N 0.3601(3) 0.7314(3) 1.0064(6) 0.0444(14) Uani 1 1 d . . . . .
O1 O 0.0851(5) 0.4965(4) 0.6680(11) 0.126(2) Uani 1 1 d . U . . .
C7 C 0.1714(3) 0.7764(4) 0.5786(8) 0.0379(14) Uani 1 1 d . . . . .
C6 C 0.4200(3) 0.7254(4) 1.0137(7) 0.0375(14) Uani 1 1 d . . . . .
N2 N 0.1949(6) 0.4658(5) 0.9126(13) 0.100(2) Uani 1 1 d . U . . .
C4 C 0.1640(6) 0.5979(5) 0.8293(14) 0.0828(19) Uani 1 1 d . U . . .
H4 H 0.1292 0.6332 0.7498 0.099 Uiso 1 1 calc R U . . .
C1 C 0.2733(6) 0.5711(6) 1.0680(15) 0.091(2) Uani 1 1 d . U . . .
H1 H 0.3189 0.5870 1.1628 0.110 Uiso 1 1 calc R U . . .
C3 C 0.1491(7) 0.5171(6) 0.8056(16) 0.093(2) Uani 1 1 d . U . . .
C2 C 0.2556(6) 0.4920(6) 1.0396(16) 0.103(2) Uani 1 1 d . U . . .
H2 H 0.2899 0.4560 1.1179 0.123 Uiso 1 1 calc R U . . .
C5 C 0.0686(8) 0.4128(7) 0.6387(19) 0.146(4) Uani 1 1 d . U . . .
H5A H 0.0298 0.4045 0.5209 0.219 Uiso 1 1 calc R U . . .
H5B H 0.0498 0.3935 0.7194 0.219 Uiso 1 1 calc R U . . .
H5C H 0.1153 0.3852 0.6565 0.219 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.3380(14) 2_656 ?
Pd1 S1 2.3380(14) . ?
Pd1 S2 2.3412(14) 8_566 ?
Pd1 S2 2.3412(14) 7_566 ?
Fe1 N4 2.134(5) 7_567 ?
Fe1 N4 2.134(5) . ?
Fe1 N1 2.200(7) 7_567 ?
Fe1 N1 2.200(7) . ?
Fe1 N3 2.126(4) 7_567 ?
Fe1 N3 2.126(4) . ?
S1 C6 1.674(6) . ?
S2 Pd1 2.3412(14) 7_566 ?
S2 C7 1.665(6) . ?
N4 C7 1.148(7) . ?
N1 C4 1.311(11) . ?
N1 C1 1.337(12) . ?
N3 C6 1.136(7) . ?
O1 C3 1.330(12) . ?
O1 C5 1.468(13) . ?
N2 C3 1.300(13) . ?
N2 C2 1.283(13) . ?
C4 H4 0.9400 . ?
C4 C3 1.411(13) . ?
C1 H1 0.9400 . ?
C1 C2 1.395(14) . ?
C2 H2 0.9400 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 S1 178.16(10) 2_656 . ?
S1 Pd1 S2 90.39(5) 2_656 8_566 ?
S1 Pd1 S2 89.67(5) 2_656 7_566 ?
S1 Pd1 S2 90.38(5) . 7_566 ?
S1 Pd1 S2 89.67(5) . 8_566 ?
S2 Pd1 S2 176.69(10) 7_566 8_566 ?
N4 Fe1 N4 180.0 . 7_567 ?
N4 Fe1 N1 89.8(3) . 7_567 ?
N4 Fe1 N1 89.8(3) 7_567 . ?
N4 Fe1 N1 90.2(3) . . ?
N4 Fe1 N1 90.2(3) 7_567 7_567 ?
N1 Fe1 N1 180.0 . 7_567 ?
N3 Fe1 N4 88.83(18) . 7_567 ?
N3 Fe1 N4 88.83(18) 7_567 . ?
N3 Fe1 N4 91.17(18) . . ?
N3 Fe1 N4 91.17(18) 7_567 7_567 ?
N3 Fe1 N1 90.0(2) 7_567 . ?
N3 Fe1 N1 90.0(2) . . ?
N3 Fe1 N1 90.0(2) . 7_567 ?
N3 Fe1 N1 90.0(2) 7_567 7_567 ?
N3 Fe1 N3 180.0 . 7_567 ?
C6 S1 Pd1 107.2(2) . . ?
C7 S2 Pd1 108.65(19) . 7_566 ?
C7 N4 Fe1 179.1(5) . . ?
C4 N1 Fe1 121.6(6) . . ?
C4 N1 C1 116.5(8) . . ?
C1 N1 Fe1 121.8(7) . . ?
C6 N3 Fe1 176.2(6) . . ?
C3 O1 C5 117.4(10) . . ?
N4 C7 S2 177.4(5) . . ?
N3 C6 S1 178.0(6) . . ?
C2 N2 C3 116.6(10) . . ?
N1 C4 H4 119.5 . . ?
N1 C4 C3 121.1(10) . . ?
C3 C4 H4 119.5 . . ?
N1 C1 H1 119.9 . . ?
N1 C1 C2 120.2(10) . . ?
C2 C1 H1 119.9 . . ?
O1 C3 C4 116.2(11) . . ?
N2 C3 O1 121.8(10) . . ?
N2 C3 C4 122.1(11) . . ?
N2 C2 C1 123.6(11) . . ?
N2 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C4 C3 -180.0(7) . . . . ?
Fe1 N1 C1 C2 179.4(7) . . . . ?
N1 C4 C3 O1 -179.8(9) . . . . ?
N1 C4 C3 N2 0.8(16) . . . . ?
N1 C1 C2 N2 0.5(18) . . . . ?
C4 N1 C1 C2 -1.3(14) . . . . ?
C1 N1 C4 C3 0.7(13) . . . . ?
C3 N2 C2 C1 0.9(18) . . . . ?
C2 N2 C3 O1 179.1(10) . . . . ?
C2 N2 C3 C4 -1.5(17) . . . . ?
C5 O1 C3 N2 -1.3(17) . . . . ?
C5 O1 C3 C4 179.2(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 684Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[CH3OH] per formula unit 
which account for 144 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 0.000 0.000 -0.120 249.9 66.0 '4 CH3OH'
2 0.000 0.366 0.250 45.7 4.8 ?
3 0.000 0.634 0.750 45.7 4.6 ?
4 0.500 0.500 -0.714 249.9 66.0 '4 CH3OH'
5 0.500 0.134 0.750 45.7 4.6 ?
6 0.500 0.866 0.250 45.7 4.8 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.5
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ac
_database_code_depnum_ccdc_archive 'CCDC 2364853'
loop_
_audit_author_name
_audit_author_address
'Kaiping Xie'
;Huizhou University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 Fe2 N20 Pd2 S8, 5[CH3CN]'
_chemical_formula_sum            'C62 H51 Fe2 N25 Pd2 S8'
_chemical_formula_weight         1727.26
_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'
Pd Pd -0.9988 1.0072 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2840(19)
_cell_length_b                   14.259(4)
_cell_length_c                   16.686(4)
_cell_angle_alpha                113.788(7)
_cell_angle_beta                 90.591(7)
_cell_angle_gamma                102.835(8)
_cell_volume                     1747.4(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6590
_cell_measurement_temperature    109.94
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7084.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7650
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.201
_diffrn_reflns_theta_min         1.342
_diffrn_ambient_temperature      109.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5273
_reflns_number_total             7650
_reflns_special_details          
;
 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.
;
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.235
_refine_diff_density_min         -2.183
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1056
_refine_ls_restrained_S_all      1.010
_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)+(0.1363P)²+25.0207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.2951
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.700(5)
 0.300(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
N7 \\sim N1 \\sim C5 \\sim C11 \\sim C10 \\sim C9 \\sim C6 \\sim C1 \\sim N8
\\sim C4 \\sim C7 \\sim C3 \\sim C2 \\sim C8: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
N4 \\sim N10 \\sim C19 \\sim C18 \\sim C12 \\sim C16 \\sim C13 \\sim C21 \\sim
N9 \\sim C14 \\sim C20 \\sim C22 \\sim C17 \\sim C15: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
N2 \\sim C23 \\sim N3 \\sim C24: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 5A
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C12(H12), C19(H19), C5(H5), C18(H18), C11(H11),
 C10(H10), C9(H9), C8(H8), C7(H7), C1(H1), C21(H21), C20(H20), C22(H22), C3(H3),
  C2(H2)
4.b Fitted hexagon refined as free rotating group:
 N4(C16,C15,C14,C13,C12), C6(C11,C10,C9,C8,C7)
;
_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
Pd1 Pd 0.53107(11) 0.57712(7) 0.77601(6) 0.0284(3) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0275(5) Uani 1 2 d S . P . .
Fe2 Fe 1.0000 0.5000 1.0000 0.0294(6) Uani 1 2 d S . P . .
S2 S 0.2529(3) 0.5828(3) 0.78378(19) 0.0382(8) Uani 1 1 d . . . . .
S4 S 0.8128(3) 0.5795(3) 0.77192(19) 0.0331(7) Uani 1 1 d . . . . .
S3 S 1.5411(3) 0.5711(3) 0.9136(2) 0.0409(8) Uani 1 1 d . . . . .
S1 S -0.4757(4) 0.5884(3) 0.6401(2) 0.0416(9) Uani 1 1 d . . . . .
N2 N -0.1955(11) 0.5387(9) 0.5576(6) 0.0305(18) Uani 1 1 d . U . . .
N3 N 0.1189(11) 0.5438(9) 0.6156(6) 0.0335(19) Uani 1 1 d . U . . .
N5 N 1.2202(10) 0.5260(8) 0.9626(6) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.9143(11) 0.5308(10) 0.9086(6) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.9563(9) 0.3468(5) 0.9163(5) 0.043(2) Uani 1 1 d G U . . .
C16 C 0.8720(10) 0.2693(7) 0.9419(5) 0.049(2) Uani 1 1 d G U . . .
H16 H 0.8327 0.2890 0.9982 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8452(11) 0.1630(6) 0.8850(6) 0.055(3) Uani 1 1 d G U . . .
H15 H 0.7876 0.1101 0.9024 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9027(11) 0.1343(5) 0.8025(6) 0.052(2) Uani 1 1 d G U . . .
H14 H 0.8844 0.0616 0.7636 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9870(11) 0.2117(7) 0.7770(4) 0.048(2) Uani 1 1 d G U . . .
C12 C 1.0138(10) 0.3180(6) 0.8339(5) 0.046(2) Uani 1 1 d G U . . .
H12 H 1.0713 0.3709 0.8165 0.055 Uiso 1 1 calc R U . . .
N10 N 1.1377(14) 0.2513(10) 0.6832(8) 0.0442(19) Uani 1 1 d . U . . .
N7 N 0.3118(14) 0.7488(10) 0.3572(8) 0.0431(19) Uani 1 1 d . U . . .
N1 N 0.0848(13) 0.6478(10) 0.5084(8) 0.042(2) Uani 1 1 d . U . . .
C24 C 0.1779(12) 0.5645(9) 0.6859(7) 0.0227(18) Uani 1 1 d . U . . .
C23 C -0.3042(13) 0.5595(11) 0.5928(7) 0.031(2) Uani 1 1 d . U . . .
C25 C 0.8676(12) 0.5553(10) 0.8546(6) 0.027(2) Uani 1 1 d . . . . .
C26 C 1.3498(15) 0.5474(12) 0.9416(9) 0.040(3) Uani 1 1 d . . . . .
C19 C 1.3849(17) 0.2778(12) 0.5044(10) 0.046(2) Uani 1 1 d . U . . .
H19 H 1.4550 0.3335 0.4942 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1541(15) 0.6588(11) 0.4390(9) 0.041(2) Uani 1 1 d . U . . .
H5 H 0.1525 0.5961 0.3881 0.049 Uiso 1 1 calc R U . . .
C18 C 1.3070(17) 0.2990(12) 0.5820(10) 0.046(2) Uani 1 1 d . U . . .
H18 H 1.3205 0.3702 0.6235 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4677(12) 0.8277(8) 0.2872(6) 0.055(2) Uani 1 1 d G U . . .
C11 C 0.4742(12) 0.7320(7) 0.2194(7) 0.053(2) Uani 1 1 d G U . . .
H11 H 0.4193 0.6672 0.2216 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5611(13) 0.7312(7) 0.1484(6) 0.057(3) Uani 1 1 d G U . . .
H10 H 0.5655 0.6659 0.1020 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6414(12) 0.8260(9) 0.1452(6) 0.061(3) Uani 1 1 d G U . . .
H9 H 0.7008 0.8255 0.0967 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6350(13) 0.9217(7) 0.2131(7) 0.069(3) Uani 1 1 d G U . . .
H8 H 0.6899 0.9865 0.2109 0.082 Uiso 1 1 calc R U . . .
C7 C 0.5481(13) 0.9225(7) 0.2841(6) 0.061(3) Uani 1 1 d G U . . .
H7 H 0.5436 0.9878 0.3304 0.073 Uiso 1 1 calc R U . . .
C1 C 0.0748(17) 0.7339(12) 0.5759(11) 0.051(2) Uani 1 1 d . U . . .
H1 H 0.0199 0.7277 0.6239 0.061 Uiso 1 1 calc R U . . .
C21 C 1.2538(18) 0.0927(12) 0.4597(11) 0.052(2) Uani 1 1 d . U . . .
H21 H 1.2320 0.0217 0.4168 0.063 Uiso 1 1 calc R U . . .
N9 N 1.0485(14) 0.1790(11) 0.6942(8) 0.052(2) Uani 1 1 d . U . . .
C20 C 1.3582(18) 0.1774(13) 0.4453(10) 0.051(2) Uani 1 1 d . U . . .
H20 H 1.4099 0.1620 0.3924 0.062 Uiso 1 1 calc R U . . .
N8 N 0.3859(15) 0.8373(11) 0.3624(8) 0.053(2) Uani 1 1 d . U . . .
C4 C 0.2289(17) 0.7563(12) 0.4365(10) 0.048(2) Uani 1 1 d . U . . .
C22 C 1.1855(18) 0.1187(13) 0.5391(10) 0.050(2) Uani 1 1 d . U . . .
H22 H 1.1185 0.0635 0.5511 0.060 Uiso 1 1 calc R U . . .
C17 C 1.2102(17) 0.2170(12) 0.5986(10) 0.046(2) Uani 1 1 d . U . . .
C3 C 0.2240(17) 0.8416(12) 0.5068(10) 0.050(2) Uani 1 1 d . U . . .
H3 H 0.2764 0.9090 0.5087 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1439(18) 0.8366(14) 0.5795(11) 0.055(3) Uani 1 1 d . U . . .
H2 H 0.1362 0.8988 0.6286 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.327(3) . ?
Pd1 S4 2.329(3) . ?
Pd1 S3 2.333(3) 1_455 ?
Pd1 S1 2.338(3) 1_655 ?
Fe1 N2 1.962(9) . ?
Fe1 N2 1.962(9) 2_566 ?
Fe1 N3 1.949(10) 2_566 ?
Fe1 N3 1.949(10) . ?
Fe1 N1 2.015(11) 2_566 ?
Fe1 N1 2.015(11) . ?
Fe2 N5 1.941(8) . ?
Fe2 N5 1.941(8) 2_767 ?
Fe2 N6 1.918(10) 2_767 ?
Fe2 N6 1.918(10) . ?
Fe2 N4 2.008(7) . ?
Fe2 N4 2.008(7) 2_767 ?
S2 C24 1.638(10) . ?
S4 C25 1.634(10) . ?
S3 Pd1 2.333(3) 1_655 ?
S3 C26 1.658(12) . ?
S1 Pd1 2.338(3) 1_455 ?
S1 C23 1.683(12) . ?
N2 C23 1.111(14) . ?
N3 C24 1.160(13) . ?
N5 C26 1.147(15) . ?
N6 C25 1.179(14) . ?
N4 C16 1.3900 . ?
N4 C12 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 N9 1.409(14) . ?
C12 H12 0.9500 . ?
N10 N9 1.209(16) . ?
N10 C17 1.477(18) . ?
N7 N8 1.241(16) . ?
N7 C4 1.474(18) . ?
N1 C5 1.347(16) . ?
N1 C1 1.31(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.403(19) . ?
C19 C20 1.34(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.408(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(19) . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C6 N8 1.403(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.43(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.43(2) . ?
C21 C22 1.39(2) . ?
C20 H20 0.9500 . ?
C4 C3 1.32(2) . ?
C22 H22 0.9500 . ?
C22 C17 1.32(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.41(2) . ?
C2 H2 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
S2 Pd1 S4 177.48(13) . . ?
S2 Pd1 S3 89.61(10) . 1_455 ?
S2 Pd1 S1 90.59(10) . 1_655 ?
S4 Pd1 S3 90.11(10) . 1_455 ?
S4 Pd1 S1 89.63(10) . 1_655 ?
S3 Pd1 S1 178.35(14) 1_455 1_655 ?
N2 Fe1 N2 180.0 2_566 . ?
N2 Fe1 N1 89.7(5) 2_566 . ?
N2 Fe1 N1 90.3(4) . . ?
N2 Fe1 N1 89.7(5) . 2_566 ?
N2 Fe1 N1 90.3(4) 2_566 2_566 ?
N3 Fe1 N2 90.9(4) 2_566 . ?
N3 Fe1 N2 89.1(4) 2_566 2_566 ?
N3 Fe1 N2 90.9(4) . 2_566 ?
N3 Fe1 N2 89.1(4) . . ?
N3 Fe1 N3 180.0(3) . 2_566 ?
N3 Fe1 N1 90.4(5) 2_566 . ?
N3 Fe1 N1 89.6(5) 2_566 2_566 ?
N3 Fe1 N1 90.4(5) . 2_566 ?
N3 Fe1 N1 89.6(5) . . ?
N1 Fe1 N1 180.0 . 2_566 ?
N5 Fe2 N5 180.0(7) . 2_767 ?
N5 Fe2 N4 90.0(4) 2_767 . ?
N5 Fe2 N4 90.0(4) . . ?
N5 Fe2 N4 90.0(4) 2_767 2_767 ?
N5 Fe2 N4 90.0(4) . 2_767 ?
N6 Fe2 N5 91.0(4) 2_767 . ?
N6 Fe2 N5 89.0(4) . . ?
N6 Fe2 N5 89.0(4) 2_767 2_767 ?
N6 Fe2 N5 91.0(4) . 2_767 ?
N6 Fe2 N6 180.0(6) 2_767 . ?
N6 Fe2 N4 90.1(4) 2_767 . ?
N6 Fe2 N4 89.9(4) 2_767 2_767 ?
N6 Fe2 N4 90.1(4) . 2_767 ?
N6 Fe2 N4 89.9(4) . . ?
N4 Fe2 N4 180.0 2_767 . ?
C24 S2 Pd1 106.8(3) . . ?
C25 S4 Pd1 106.3(4) . . ?
C26 S3 Pd1 109.8(4) . 1_655 ?
C23 S1 Pd1 109.2(4) . 1_455 ?
C23 N2 Fe1 177.0(9) . . ?
C24 N3 Fe1 174.1(9) . . ?
C26 N5 Fe2 175.8(11) . . ?
C25 N6 Fe2 176.3(11) . . ?
C16 N4 Fe2 119.9(5) . . ?
C16 N4 C12 120.0 . . ?
C12 N4 Fe2 120.1(5) . . ?
N4 C16 H16 120.0 . . ?
C15 C16 N4 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 N9 118.1(8) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 N9 121.8(8) . . ?
N4 C12 H12 120.0 . . ?
C13 C12 N4 120.0 . . ?
C13 C12 H12 120.0 . . ?
N9 N10 C17 113.3(13) . . ?
N8 N7 C4 111.8(12) . . ?
C5 N1 Fe1 117.7(10) . . ?
C1 N1 Fe1 124.6(10) . . ?
C1 N1 C5 117.7(13) . . ?
N3 C24 S2 174.8(11) . . ?
N2 C23 S1 176.4(10) . . ?
N6 C25 S4 173.6(11) . . ?
N5 C26 S3 175.3(12) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C20 C19 C18 118.4(14) . . ?
N1 C5 H5 117.6 . . ?
N1 C5 C4 124.8(14) . . ?
C4 C5 H5 117.6 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(15) . . ?
C17 C18 H18 119.6 . . ?
C11 C6 C7 120.0 . . ?
C11 C6 N8 124.5(9) . . ?
C7 C6 N8 115.5(9) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(15) . . ?
C2 C1 H1 119.1 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 H21 121.4 . . ?
C22 C21 C20 117.2(15) . . ?
N10 N9 C13 112.8(12) . . ?
C19 C20 C21 121.5(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
N7 N8 C6 110.6(12) . . ?
C5 C4 N7 115.3(13) . . ?
C3 C4 N7 128.5(13) . . ?
C3 C4 C5 116.2(14) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 C21 122.5(14) . . ?
C17 C22 H22 118.7 . . ?
C18 C17 N10 114.6(13) . . ?
C22 C17 N10 125.8(13) . . ?
C22 C17 C18 119.6(14) . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.3(14) . . ?
C2 C3 H3 118.9 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(15) . . ?
C3 C2 H2 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C5 C4 -175.7(10) . . . . ?
Fe1 N1 C1 C2 177.2(10) . . . . ?
Fe2 N4 C16 C15 -178.4(5) . . . . ?
Fe2 N4 C12 C13 178.4(5) . . . . ?
N4 C16 C15 C14 0.0 . . . . ?
C16 N4 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 N9 177.7(9) . . . . ?
C14 C13 C12 N4 0.0 . . . . ?
C14 C13 N9 N10 -171.0(9) . . . . ?
C12 N4 C16 C15 0.0 . . . . ?
C12 C13 N9 N10 6.6(14) . . . . ?
N7 C4 C3 C2 -177.9(13) . . . . ?
N1 C5 C4 N7 174.0(11) . . . . ?
N1 C5 C4 C3 -2(2) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C19 C18 C17 N10 179.4(12) . . . . ?
C19 C18 C17 C22 -3(2) . . . . ?
C5 N1 C1 C2 -4.0(19) . . . . ?
C5 C4 C3 C2 -2(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C6 N8 N7 -4.1(15) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 N8 N7 176.9(9) . . . . ?
C1 N1 C5 C4 5.4(19) . . . . ?
C21 C22 C17 N10 177.9(13) . . . . ?
C21 C22 C17 C18 1(2) . . . . ?
N9 C13 C12 N4 -177.6(9) . . . . ?
N9 N10 C17 C18 177.0(12) . . . . ?
N9 N10 C17 C22 0(2) . . . . ?
C20 C19 C18 C17 3(2) . . . . ?
C20 C21 C22 C17 2(2) . . . . ?
N8 N7 C4 C5 -174.7(11) . . . . ?
N8 N7 C4 C3 1(2) . . . . ?
N8 C6 C11 C10 -178.9(11) . . . . ?
N8 C6 C7 C8 179.0(10) . . . . ?
C4 N7 N8 C6 178.3(10) . . . . ?
C4 C3 C2 C1 3(2) . . . . ?
C22 C21 C20 C19 -2(2) . . . . ?
C17 N10 N9 C13 176.9(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 105 electrons were 
found in a volume of 404Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH3CN] per formula unit 
which account for 110 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 -0.630 0.000 0.000 404.1 105.0 '5 CH3CN'

_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 0.700(5)
2 0.300(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_200k
_database_code_depnum_ccdc_archive 'CCDC 2364854'
loop_
_audit_author_name
_audit_author_address
'Kaiping Xie'
;Huizhou University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 Fe2 N20 Pd2 S8, 5[CH3CN]'
_chemical_formula_sum            'C62 H51 Fe2 N25 Pd2 S8'
_chemical_formula_weight         1727.26
_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'
Pd Pd -0.9988 1.0072 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.448(2)
_cell_length_b                   14.572(4)
_cell_length_c                   17.009(4)
_cell_angle_alpha                114.715(8)
_cell_angle_beta                 90.629(7)
_cell_angle_gamma                103.534(9)
_cell_volume                     1835.2(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7112
_cell_measurement_temperature    200.03
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.7881.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8116
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.276
_diffrn_reflns_theta_min         1.328
_diffrn_ambient_temperature      200.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5558
_reflns_number_total             8116
_reflns_special_details          
;
 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.
;
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.655
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1080
_refine_ls_restrained_S_all      1.008
_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)+(0.1397P)²+22.9867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.3021
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.659(4)
 0.341(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
N7 \\sim N1 \\sim C5 \\sim C11 \\sim C10 \\sim C9 \\sim C6 \\sim C1 \\sim N8
\\sim C4 \\sim C7 \\sim C3 \\sim C2 \\sim C8: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
N4 \\sim N10 \\sim C19 \\sim C18 \\sim C12 \\sim C16 \\sim C13 \\sim C21 \\sim
N9 \\sim C14 \\sim C20 \\sim C22 \\sim C17 \\sim C15: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
C24 \\sim N3 \\sim N2 \\sim C23: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 5A
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C12(H12), C11(H11), C10(H10), C9(H9), C8(H8),
 C7(H7), C3(H3), C2(H2), C1(H1), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
4.b Fitted hexagon refined as free rotating group:
 N4(C16,C15,C14,C13,C12), C6(C11,C10,C9,C8,C7), C4(C3,C2,C1,N1,C5), C17(C18,
 C19,C20,C21,C22)
;
_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
Pd1 Pd 0.53282(11) 0.57959(7) 0.77784(6) 0.0301(3) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0356(6) Uani 1 2 d S . P . .
Fe2 Fe 1.0000 0.5000 1.0000 0.0374(7) Uani 1 2 d S . P . .
S2 S 0.2605(4) 0.5836(4) 0.7887(2) 0.0543(11) Uani 1 1 d . . . . .
S4 S 0.8072(4) 0.5801(3) 0.7697(2) 0.0409(8) Uani 1 1 d . . . . .
S3 S 1.5511(4) 0.5752(4) 0.9125(2) 0.0527(10) Uani 1 1 d . . . . .
S1 S -0.4811(4) 0.5886(4) 0.6447(2) 0.0548(11) Uani 1 1 d . . . . .
N2 N -0.2063(12) 0.5428(9) 0.5626(6) 0.038(2) Uani 1 1 d . U . . .
N3 N 0.1235(13) 0.5564(9) 0.6258(6) 0.041(2) Uani 1 1 d . U . . .
N5 N 1.2374(12) 0.5340(11) 0.9629(6) 0.045(3) Uani 1 1 d . . . . .
N6 N 0.9128(12) 0.5371(10) 0.9029(8) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.9549(13) 0.3370(6) 0.9057(6) 0.061(2) Uani 1 1 d G U . . .
C16 C 0.8741(14) 0.2593(9) 0.9293(6) 0.070(3) Uani 1 1 d G U . . .
H16 H 0.8331 0.2779 0.9841 0.084 Uiso 1 1 calc R U . . .
C15 C 0.8532(14) 0.1545(8) 0.8727(8) 0.077(3) Uani 1 1 d G U . . .
H15 H 0.7979 0.1014 0.8888 0.092 Uiso 1 1 calc R U . . .
C14 C 0.9131(15) 0.1273(6) 0.7925(7) 0.074(3) Uani 1 1 d G U . . .
H14 H 0.8988 0.0556 0.7538 0.089 Uiso 1 1 calc R U . . .
C13 C 0.9939(15) 0.2050(9) 0.7689(6) 0.069(3) Uani 1 1 d G U . . .
C12 C 1.0148(13) 0.3098(8) 0.8255(7) 0.064(2) Uani 1 1 d G U . . .
H12 H 1.0701 0.3629 0.8094 0.077 Uiso 1 1 calc R U . . .
N10 N 1.1338(17) 0.2457(11) 0.6773(9) 0.058(2) Uani 1 1 d . U . . .
N7 N 0.3211(17) 0.7481(11) 0.3591(9) 0.060(2) Uani 1 1 d . U . . .
C24 C 0.1826(14) 0.5665(11) 0.6914(7) 0.035(2) Uani 1 1 d . U . . .
C23 C -0.3156(14) 0.5625(11) 0.5994(7) 0.035(2) Uani 1 1 d . U . . .
C25 C 0.8671(13) 0.5555(13) 0.8498(9) 0.043(3) Uani 1 1 d . . . . .
C26 C 1.3620(15) 0.5521(11) 0.9414(8) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.4676(15) 0.8231(10) 0.2865(7) 0.073(3) Uani 1 1 d G U . . .
C11 C 0.4783(15) 0.7285(8) 0.2207(8) 0.074(3) Uani 1 1 d G U . . .
H11 H 0.4291 0.6647 0.2238 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5611(16) 0.7274(8) 0.1502(7) 0.074(3) Uani 1 1 d G U . . .
H10 H 0.5685 0.6627 0.1052 0.089 Uiso 1 1 calc R U . . .
C9 C 0.6332(15) 0.8208(10) 0.1456(7) 0.081(3) Uani 1 1 d G U . . .
H9 H 0.6898 0.8200 0.0975 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6224(16) 0.9154(8) 0.2115(8) 0.084(3) Uani 1 1 d G U . . .
H8 H 0.6717 0.9792 0.2083 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5396(17) 0.9165(8) 0.2819(7) 0.078(3) Uani 1 1 d G U . . .
H7 H 0.5323 0.9812 0.3269 0.093 Uiso 1 1 calc R U . . .
N9 N 1.0579(18) 0.1731(12) 0.6887(9) 0.068(2) Uani 1 1 d . U . . .
N8 N 0.3851(18) 0.8340(12) 0.3602(9) 0.068(2) Uani 1 1 d . U . . .
C4 C 0.2314(13) 0.7559(7) 0.4337(6) 0.061(2) Uani 1 1 d G U . . .
C3 C 0.2233(14) 0.8480(6) 0.5036(7) 0.065(3) Uani 1 1 d G U . . .
H3 H 0.2695 0.9136 0.5028 0.078 Uiso 1 1 calc R U . . .
C2 C 0.1476(14) 0.8442(6) 0.5747(6) 0.066(3) Uani 1 1 d G U . . .
H2 H 0.1421 0.9072 0.6225 0.080 Uiso 1 1 calc R U . . .
C1 C 0.0801(12) 0.7483(8) 0.5759(5) 0.061(3) Uani 1 1 d G U . . .
H1 H 0.0284 0.7457 0.6245 0.073 Uiso 1 1 calc R U . . .
N1 N 0.0882(11) 0.6561(6) 0.5060(6) 0.050(2) Uani 1 1 d G U . . .
C5 C 0.1639(13) 0.6599(6) 0.4349(5) 0.053(2) Uani 1 1 d G U . . .
H5 H 0.1694 0.5969 0.3871 0.064 Uiso 1 1 calc R U . . .
C17 C 1.2093(14) 0.2163(8) 0.5957(6) 0.062(2) Uani 1 1 d G U . . .
C18 C 1.3009(14) 0.2990(6) 0.5810(6) 0.061(2) Uani 1 1 d G U . . .
H18 H 1.3123 0.3691 0.6227 0.073 Uiso 1 1 calc R U . . .
C19 C 1.3759(14) 0.2790(8) 0.5054(7) 0.064(3) Uani 1 1 d G U . . .
H19 H 1.4385 0.3355 0.4953 0.077 Uiso 1 1 calc R U . . .
C20 C 1.3591(14) 0.1764(9) 0.4444(6) 0.070(3) Uani 1 1 d G U . . .
H20 H 1.4104 0.1628 0.3927 0.084 Uiso 1 1 calc R U . . .
C21 C 1.2675(15) 0.0938(7) 0.4591(7) 0.072(3) Uani 1 1 d G U . . .
H21 H 1.2561 0.0236 0.4175 0.087 Uiso 1 1 calc R U . . .
C22 C 1.1926(14) 0.1137(7) 0.5348(7) 0.070(3) Uani 1 1 d G U . . .
H22 H 1.1299 0.0572 0.5448 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.322(3) . ?
Pd1 S4 2.322(3) . ?
Pd1 S3 2.321(3) 1_455 ?
Pd1 S1 2.326(3) 1_655 ?
Fe1 N2 2.134(9) 2_566 ?
Fe1 N2 2.134(9) . ?
Fe1 N3 2.103(10) . ?
Fe1 N3 2.103(10) 2_566 ?
Fe1 N1 2.180(7) . ?
Fe1 N1 2.180(7) 2_566 ?
Fe2 N5 2.119(10) . ?
Fe2 N5 2.119(10) 2_767 ?
Fe2 N6 2.114(10) 2_767 ?
Fe2 N6 2.114(10) . ?
Fe2 N4 2.177(8) 2_767 ?
Fe2 N4 2.177(8) . ?
S2 C24 1.670(11) . ?
S4 C25 1.649(12) . ?
S3 Pd1 2.321(3) 1_655 ?
S3 C26 1.677(14) . ?
S1 Pd1 2.326(3) 1_455 ?
S1 C23 1.649(12) . ?
N2 C23 1.147(14) . ?
N3 C24 1.154(15) . ?
N5 C26 1.127(16) . ?
N6 C25 1.131(15) . ?
N4 C16 1.3900 . ?
N4 C12 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 N9 1.405(16) . ?
C12 H12 0.9500 . ?
N10 N9 1.194(18) . ?
N10 C17 1.471(15) . ?
N7 N8 1.233(19) . ?
N7 C4 1.462(14) . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C6 N8 1.410(16) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C4 C3 1.3900 . ?
C4 C5 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 N1 1.3900 . ?
N1 C5 1.3900 . ?
C5 H5 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 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
S2 Pd1 S4 178.50(14) . . ?
S2 Pd1 S1 90.86(11) . 1_655 ?
S4 Pd1 S1 89.54(11) . 1_655 ?
S3 Pd1 S2 89.63(11) 1_455 . ?
S3 Pd1 S4 89.93(11) 1_455 . ?
S3 Pd1 S1 178.46(16) 1_455 1_655 ?
N2 Fe1 N2 180.0 . 2_566 ?
N2 Fe1 N1 90.0(9) . 2_566 ?
N2 Fe1 N1 90.0(4) 2_566 . ?
N2 Fe1 N1 90.0(8) 2_566 2_566 ?
N2 Fe1 N1 90.0(4) . . ?
N3 Fe1 N2 93.3(4) . 2_566 ?
N3 Fe1 N2 86.7(4) . . ?
N3 Fe1 N2 93.3(4) 2_566 . ?
N3 Fe1 N2 86.7(4) 2_566 2_566 ?
N3 Fe1 N3 180.0(3) 2_566 . ?
N3 Fe1 N1 89.0(4) . . ?
N3 Fe1 N1 91.0(4) 2_566 . ?
N3 Fe1 N1 91.0(9) . 2_566 ?
N3 Fe1 N1 89.0(9) 2_566 2_566 ?
N1 Fe1 N1 180.0(8) 2_566 . ?
N5 Fe2 N5 180.0 . 2_767 ?
N5 Fe2 N4 90.4(5) 2_767 2_767 ?
N5 Fe2 N4 89.6(5) . 2_767 ?
N5 Fe2 N4 89.6(5) 2_767 . ?
N5 Fe2 N4 90.4(5) . . ?
N6 Fe2 N5 92.3(4) 2_767 . ?
N6 Fe2 N5 87.7(4) 2_767 2_767 ?
N6 Fe2 N5 92.3(4) . 2_767 ?
N6 Fe2 N5 87.7(4) . . ?
N6 Fe2 N6 180.0(6) 2_767 . ?
N6 Fe2 N4 90.2(5) 2_767 2_767 ?
N6 Fe2 N4 89.8(5) . 2_767 ?
N6 Fe2 N4 89.8(5) 2_767 . ?
N6 Fe2 N4 90.2(5) . . ?
N4 Fe2 N4 180.0 . 2_767 ?
C24 S2 Pd1 106.3(4) . . ?
C25 S4 Pd1 107.0(4) . . ?
C26 S3 Pd1 109.0(4) . 1_655 ?
C23 S1 Pd1 108.1(4) . 1_455 ?
C23 N2 Fe1 175.6(10) . . ?
C24 N3 Fe1 166.3(12) . . ?
C26 N5 Fe2 178.3(9) . . ?
C25 N6 Fe2 178.7(13) . . ?
C16 N4 Fe2 118.7(5) . . ?
C16 N4 C12 120.0 . . ?
C12 N4 Fe2 121.1(5) . . ?
N4 C16 H16 120.0 . . ?
C15 C16 N4 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 N9 117.5(10) . . ?
C12 C13 N9 122.4(10) . . ?
N4 C12 H12 120.0 . . ?
C13 C12 N4 120.0 . . ?
C13 C12 H12 120.0 . . ?
N9 N10 C17 114.2(13) . . ?
N8 N7 C4 113.1(13) . . ?
N3 C24 S2 177.1(11) . . ?
N2 C23 S1 175.3(11) . . ?
N6 C25 S4 177.3(13) . . ?
N5 C26 S3 176.6(12) . . ?
C11 C6 C7 120.0 . . ?
C11 C6 N8 125.1(10) . . ?
C7 C6 N8 114.9(10) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
N10 N9 C13 112.1(14) . . ?
N7 N8 C6 111.4(14) . . ?
C3 C4 N7 126.0(8) . . ?
C3 C4 C5 120.0 . . ?
C5 C4 N7 113.7(8) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 N1 Fe1 124.8(4) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Fe1 115.1(4) . . ?
C4 C5 H5 120.0 . . ?
N1 C5 C4 120.0 . . ?
N1 C5 H5 120.0 . . ?
C18 C17 N10 115.8(9) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 N10 124.2(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C5 C4 -177.1(6) . . . . ?
Fe2 N4 C16 C15 -175.7(7) . . . . ?
Fe2 N4 C12 C13 175.6(7) . . . . ?
N4 C16 C15 C14 0.0 . . . . ?
C16 N4 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 N9 177.4(12) . . . . ?
C14 C13 C12 N4 0.0 . . . . ?
C14 C13 N9 N10 -175.5(11) . . . . ?
C12 N4 C16 C15 0.0 . . . . ?
C12 C13 N9 N10 1.8(18) . . . . ?
N10 C17 C18 C19 -179.5(11) . . . . ?
N10 C17 C22 C21 179.4(12) . . . . ?
N7 C4 C3 C2 -173.3(12) . . . . ?
N7 C4 C5 N1 174.1(11) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C6 N8 N7 -0.7(19) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 N8 N7 178.4(11) . . . . ?
N9 C13 C12 N4 -177.3(13) . . . . ?
N9 N10 C17 C18 -178.9(11) . . . . ?
N9 N10 C17 C22 1.6(17) . . . . ?
N8 N7 C4 C3 -4.0(18) . . . . ?
N8 N7 C4 C5 -177.7(11) . . . . ?
N8 C6 C11 C10 179.0(14) . . . . ?
N8 C6 C7 C8 -179.1(12) . . . . ?
C4 N7 N8 C6 -178.8(12) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C2 C1 N1 Fe1 176.8(7) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C17 N10 N9 C13 177.5(11) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 117 electrons were 
found in a volume of 440Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH3CN] per formula unit 
which account for 110 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 -0.396 0.000 0.000 440.1 116.8 '5 CH3CN'

_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 0.659(4)
2 0.341(4)

