# Supplementary Information (SI) for Chemical Science.
# 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_monop_c
_audit_block_doi                 10.5517/ccdc.csd.cc2jf3rv
_database_code_depnum_ccdc_archive 'CCDC 2336307'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-4p2n8 2024
loop_
_audit_author_name
_audit_author_address
'Bhart Kumar'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_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         'C36 H28 Fe2 N12 O8 Pd2, 2(C S2)'
_chemical_formula_sum            'C38 H28 Fe2 N12 O8 Pd2 S4'
_chemical_formula_weight         1233.46
_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        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.3750(7)
_cell_length_b                   21.731(2)
_cell_length_c                   14.3104(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.310(3)
_cell_angle_gamma                90
_cell_volume                     2293.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31892
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.782
_diffrn_reflns_theta_max         24.782
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1890
_reflns_number_total             1897
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.185
_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)+(0.0308P)²+39.1974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00Q(H00Q)
1.b Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pd01 Pd 0.500000 0.02177(3) 0.250000 0.0167(2) Uani 1 2 d S T P . .
Fe02 Fe 0.000000 0.000000 0.500000 0.0113(3) Uani 1 2 d S . P . .
O00D O 0.0072(6) 0.3229(2) 0.5301(3) 0.0307(10) Uani 1 1 d . . . . .
O00G O 0.1567(7) 0.3052(3) 0.6654(4) 0.0485(13) Uani 1 1 d . . . . .
N004 N -0.2023(6) 0.0172(2) 0.4069(3) 0.0208(10) Uani 1 1 d . . . . .
N005 N 0.1867(6) 0.0140(2) 0.3974(3) 0.0213(10) Uani 1 1 d . . . . .
N00C N 0.0180(6) 0.0947(2) 0.5338(3) 0.0231(10) Uani 1 1 d . . . . .
C008 C 0.3011(7) 0.0191(2) 0.3431(4) 0.0194(11) Uani 1 1 d . . . . .
C009 C -0.3142(7) 0.0208(2) 0.3503(4) 0.0194(11) Uani 1 1 d . . . . .
C00I C -0.0068(8) 0.1374(3) 0.4674(4) 0.0266(13) Uani 1 1 d . . . . .
H00I H -0.033784 0.123830 0.405754 0.032 Uiso 1 1 calc R U . . .
C00K C 0.0731(9) 0.1152(3) 0.6179(5) 0.0350(15) Uani 1 1 d . . . . .
H00K H 0.096134 0.085739 0.665452 0.042 Uiso 1 1 calc R U . . .
C00L C 0.0045(8) 0.2000(3) 0.4832(5) 0.0299(14) Uani 1 1 d . . . . .
H00L H -0.026325 0.228555 0.435529 0.036 Uiso 1 1 calc R U . . .
C00N C 0.0830(9) 0.2865(3) 0.5953(5) 0.0370(16) Uani 1 1 d . . . . .
C00O C 0.0620(8) 0.2201(3) 0.5706(4) 0.0329(14) Uani 1 1 d . . . . .
C00Q C 0.0982(9) 0.1764(3) 0.6393(5) 0.0363(16) Uani 1 1 d . . . . .
H00Q H 0.139322 0.188517 0.699538 0.044 Uiso 1 1 calc R U . . .
C00U C 0.0159(9) 0.3882(3) 0.5501(5) 0.0357(15) Uani 1 1 d . . . . .
H00A H 0.142415 0.401925 0.548040 0.054 Uiso 1 1 calc R U . . .
H00B H -0.033523 0.396039 0.612396 0.054 Uiso 1 1 calc R U . . .
H00C H -0.055241 0.410802 0.503348 0.054 Uiso 1 1 calc R U . . .
S1 S 0.279(3) 0.1833(9) 0.2562(13) 0.379(9) Uiso 1 1 d . . . . .
C3 C 0.250000 0.250000 0.250000 0.130(8) Uiso 1 2 d S . P . .


_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
Pd01 C008 1.988(6) . ?
Pd01 C008 1.988(6) 2_655 ?
Pd01 C009 1.980(6) 2 ?
Pd01 C009 1.980(6) 1_655 ?
Fe02 N004 2.030(5) 5_556 ?
Fe02 N004 2.030(5) . ?
Fe02 N005 2.041(5) . ?
Fe02 N005 2.041(5) 5_556 ?
Fe02 N00C 2.117(5) . ?
Fe02 N00C 2.117(5) 5_556 ?
O00D C00N 1.342(8) . ?
O00D C00U 1.449(8) . ?
O00G C00N 1.208(9) . ?
N004 C009 1.155(8) . ?
N005 C008 1.155(8) . ?
N00C C00I 1.341(8) . ?
N00C C00K 1.344(8) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.381(9) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.376(10) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.389(9) . ?
C00N C00O 1.493(10) . ?
C00O C00Q 1.391(10) . ?
C00Q H00Q 0.9500 . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
S1 C3 1.468(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 Pd01 C008 176.7(3) . 2_655 ?
C009 Pd01 C008 91.4(2) 2 2_655 ?
C009 Pd01 C008 91.4(2) 1_655 . ?
C009 Pd01 C008 88.6(2) 1_655 2_655 ?
C009 Pd01 C008 88.6(2) 2 . ?
C009 Pd01 C009 178.7(3) 2 1_655 ?
N004 Fe02 N004 180.0(2) . 5_556 ?
N004 Fe02 N005 89.81(18) . . ?
N004 Fe02 N005 90.19(18) 5_556 . ?
N004 Fe02 N005 90.19(18) . 5_556 ?
N004 Fe02 N005 89.81(18) 5_556 5_556 ?
N004 Fe02 N00C 89.11(18) 5_556 . ?
N004 Fe02 N00C 90.89(18) . . ?
N004 Fe02 N00C 89.11(18) . 5_556 ?
N004 Fe02 N00C 90.89(18) 5_556 5_556 ?
N005 Fe02 N005 180.0 . 5_556 ?
N005 Fe02 N00C 91.24(18) . 5_556 ?
N005 Fe02 N00C 88.76(18) . . ?
N005 Fe02 N00C 88.76(18) 5_556 5_556 ?
N005 Fe02 N00C 91.24(18) 5_556 . ?
N00C Fe02 N00C 180.0 . 5_556 ?
C00N O00D C00U 115.0(5) . . ?
C009 N004 Fe02 172.7(4) . . ?
C008 N005 Fe02 174.9(4) . . ?
C00I N00C Fe02 120.2(4) . . ?
C00I N00C C00K 116.3(6) . . ?
C00K N00C Fe02 123.1(4) . . ?
N005 C008 Pd01 176.1(5) . . ?
N004 C009 Pd01 176.3(5) . 1_455 ?
N00C C00I H00I 118.1 . . ?
N00C C00I C00L 123.9(6) . . ?
C00L C00I H00I 118.1 . . ?
N00C C00K H00K 118.0 . . ?
N00C C00K C00Q 124.1(6) . . ?
C00Q C00K H00K 118.0 . . ?
C00I C00L H00L 120.8 . . ?
C00I C00L C00O 118.4(6) . . ?
C00O C00L H00L 120.8 . . ?
O00D C00N C00O 111.3(6) . . ?
O00G C00N O00D 124.2(7) . . ?
O00G C00N C00O 124.5(6) . . ?
C00L C00O C00N 123.2(6) . . ?
C00L C00O C00Q 118.5(6) . . ?
C00Q C00O C00N 118.2(6) . . ?
C00K C00Q C00O 118.5(6) . . ?
C00K C00Q H00Q 120.8 . . ?
C00O C00Q H00Q 120.8 . . ?
O00D C00U H00A 109.5 . . ?
O00D C00U H00B 109.5 . . ?
O00D C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
S1 C3 S1 180.0 7 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe02 N00C C00I C00L -179.3(5) . . . . ?
Fe02 N00C C00K C00Q 175.2(5) . . . . ?
O00D C00N C00O C00L 11.9(9) . . . . ?
O00D C00N C00O C00Q -166.6(6) . . . . ?
O00G C00N C00O C00L -168.9(7) . . . . ?
O00G C00N C00O C00Q 12.6(10) . . . . ?
N00C C00I C00L C00O 6.5(9) . . . . ?
N00C C00K C00Q C00O 1.0(10) . . . . ?
C00I N00C C00K C00Q 2.4(9) . . . . ?
C00I C00L C00O C00N 178.8(6) . . . . ?
C00I C00L C00O C00Q -2.7(9) . . . . ?
C00K N00C C00I C00L -6.2(9) . . . . ?
C00L C00O C00Q C00K -0.8(9) . . . . ?
C00N C00O C00Q C00K 177.8(6) . . . . ?
C00U O00D C00N O00G -1.2(9) . . . . ?
C00U O00D C00N C00O 178.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
