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

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

data_GCPd01
_audit_block_doi                 10.5517/ccdc.csd.cc1p63ff
_database_code_depnum_ccdc_archive 'CCDC 1555004'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-11-21T11:06:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
;
_chemical_name_common            'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
_chemical_formula_moiety         'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
_chemical_formula_sum            'C22 H24 Cl F6 N3 O4 P Pd0.50 S2'
_chemical_formula_weight         692.18

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0287(11)
_cell_length_b                   8.6686(5)
_cell_length_c                   19.3834(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.664(2)
_cell_angle_gamma                90
_cell_volume                     2730.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9209
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      28.31
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   XPREP(Bruker,2014)
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.7457
_exptl_special_details           
;
XPREP(Bruker,2014) was used to perform the Gaussian
numeric absorption correction based on the face-indexed crystal size.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed ceramic X-ray tube'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_number            151039
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             6823
_reflns_number_gt                6144
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact, 2014)'
_computing_publication_material  'APEX2 ; Bruker, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+2.3116P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6823
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.055
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18512(8) -0.06760(16) 0.15894(8) 0.0114(3) Uani 1 d . .
C2 C 0.26585(9) -0.12032(17) 0.20075(8) 0.0151(3) Uani 1 d . .
H2 H 0.2968 -0.151 0.1753 0.018 Uiso 1 calc . .
C3 C 0.29983(9) -0.12699(18) 0.28015(8) 0.0172(3) Uani 1 d . .
H3 H 0.3534 -0.1621 0.3077 0.021 Uiso 1 calc . .
C4 C 0.25377(10) -0.08124(18) 0.31820(8) 0.0182(3) Uani 1 d . .
H4 H 0.2765 -0.0858 0.3713 0.022 Uiso 1 calc . .
C5 C 0.17399(10) -0.02884(19) 0.27732(9) 0.0200(3) Uani 1 d . .
H5 H 0.1433 0.0017 0.3031 0.024 Uiso 1 calc . .
C6 C 0.13930(9) -0.02159(17) 0.19755(8) 0.0148(3) Uani 1 d . .
H6 H 0.0857 0.0139 0.1703 0.018 Uiso 1 calc . .
C7 C 0.19907(8) 0.04531(16) 0.02218(8) 0.0120(3) Uani 1 d . .
C8 C 0.17301(9) 0.05607(17) -0.05704(8) 0.0160(3) Uani 1 d . .
H8 H 0.1246 0.0078 -0.0903 0.019 Uiso 1 calc . .
C9 C 0.21904(10) 0.13833(18) -0.08604(9) 0.0199(3) Uani 1 d . .
H9 H 0.2026 0.1416 -0.1386 0.024 Uiso 1 calc . .
C10 C 0.28941(10) 0.21576(18) -0.03706(10) 0.0201(3) Uani 1 d . .
H10 H 0.3205 0.2701 -0.0566 0.024 Uiso 1 calc . .
C11 C 0.31321(9) 0.21194(18) 0.04101(9) 0.0198(3) Uani 1 d . .
H11 H 0.3591 0.2675 0.0737 0.024 Uiso 1 calc . .
C12 C 0.26901(9) 0.12560(17) 0.07093(8) 0.0152(3) Uani 1 d . .
H12 H 0.2862 0.1215 0.1236 0.018 Uiso 1 calc . .
C13 C 0.15885(9) -0.27159(16) 0.03709(8) 0.0122(3) Uani 1 d . .
H13A H 0.2166 -0.2929 0.0687 0.015 Uiso 1 calc . .
H13B H 0.1272 -0.3402 0.0536 0.015 Uiso 1 calc . .
C14 C 0.13969(9) -0.31023(16) -0.04570(8) 0.0131(3) Uani 1 d . .
H14A H 0.0836 -0.2803 -0.0791 0.016 Uiso 1 calc . .
H14B H 0.1765 -0.2539 -0.0611 0.016 Uiso 1 calc . .
C15 C 0.15043(9) -0.48309(17) -0.05237(8) 0.0143(3) Uani 1 d . .
H15A H 0.2062 -0.5127 -0.018 0.017 Uiso 1 calc . .
H15B H 0.113 -0.5388 -0.0375 0.017 Uiso 1 calc . .
C16 C 0.18840(9) -0.50304(18) -0.16295(9) 0.0175(3) Uani 1 d . .
H16 H 0.2413 -0.4628 -0.1385 0.021 Uiso 1 calc . .
C17 C 0.15034(10) -0.55160(19) -0.23608(9) 0.0204(3) Uani 1 d . .
H17 H 0.172 -0.5509 -0.2718 0.025 Uiso 1 calc . .
C18 C 0.06401(9) -0.58401(17) -0.18384(8) 0.0151(3) Uani 1 d . .
C19 C -0.01080(10) -0.6214(2) -0.17432(10) 0.0263(4) Uani 1 d . .
H19A H -0.0518 -0.6629 -0.2213 0.039 Uiso 1 calc . .
H19B H -0.0316 -0.5294 -0.1613 0.039 Uiso 1 calc . .
H19C H 0.0022 -0.6961 -0.1342 0.039 Uiso 1 calc . .
C20 C 0.00867(12) -0.6543(2) -0.32115(9) 0.0275(4) Uani 1 d . .
H20A H 0.0301 -0.6587 -0.3586 0.041 Uiso 1 calc . .
H20B H -0.0366 -0.5832 -0.3378 0.041 Uiso 1 calc . .
H20C H -0.0099 -0.7549 -0.315 0.041 Uiso 1 calc . .
C21 C 0.63079(10) 0.6077(2) 1.21662(10) 0.0228(3) Uani 1 d . .
C22 C 0.45656(10) 0.77699(19) 1.01812(9) 0.0211(3) Uani 1 d . .
N1 N 0.13384(7) -0.52435(14) -0.13121(7) 0.0130(2) Uani 1 d . .
N2 N 0.07328(8) -0.60259(15) -0.24805(7) 0.0181(3) Uani 1 d . .
N3 N 0.47264(8) 0.56867(15) 1.12859(7) 0.0165(2) Uani 1 d . .
F1 F 0.68735(6) 0.63995(14) 1.28705(6) 0.0309(2) Uani 1 d . .
F2 F 0.63970(6) 0.70797(15) 1.16901(6) 0.0343(3) Uani 1 d . .
F3 F 0.64599(7) 0.46706(14) 1.19872(7) 0.0363(3) Uani 1 d . .
F4 F 0.49981(7) 0.68462(15) 0.99527(6) 0.0355(3) Uani 1 d . .
F5 F 0.40040(7) 0.84890(14) 0.95700(6) 0.0358(3) Uani 1 d . .
F6 F 0.50732(7) 0.88200(12) 1.06433(6) 0.0327(2) Uani 1 d . .
P P 0.13774(2) -0.07280(4) 0.05501(2) 0.00954(7) Uani 1 d . .
Pd Pd 0 0 0 0.00878(4) Uani 1 d . .
O1 O 0.52971(7) 0.49859(14) 1.26490(6) 0.0231(2) Uani 1 d . .
O2 O 0.52030(7) 0.77492(14) 1.23389(7) 0.0246(3) Uani 1 d . .
O3 O 0.35111(8) 0.56934(16) 1.00657(7) 0.0330(3) Uani 1 d . .
O4 O 0.36874(8) 0.78653(17) 1.09380(8) 0.0314(3) Uani 1 d . .
Cl Cl 0.04410(2) 0.25107(4) 0.03026(2) 0.01501(7) Uani 1 d . .
S1 S 0.52796(2) 0.61934(4) 1.21381(2) 0.01522(7) Uani 1 d . .
S2 S 0.40421(2) 0.67000(4) 1.06556(2) 0.01674(8) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.392(2) . ?
C1 C2 1.4009(19) . ?
C1 P 1.8164(14) . ?
C2 C3 1.389(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.384(2) . ?
C5 C6 1.396(2) . ?
C7 C12 1.391(2) . ?
C7 C8 1.401(2) . ?
C7 P 1.8127(14) . ?
C8 C9 1.385(2) . ?
C9 C10 1.385(2) . ?
C10 C11 1.383(2) . ?
C11 C12 1.390(2) . ?
C13 C14 1.5252(19) . ?
C13 P 1.8302(14) . ?
C14 C15 1.524(2) . ?
C15 N1 1.4686(18) . ?
C16 C17 1.347(2) . ?
C16 N1 1.3800(19) . ?
C17 N2 1.379(2) . ?
C18 N1 1.3344(18) . ?
C18 N2 1.335(2) . ?
C18 C19 1.474(2) . ?
C20 N2 1.461(2) . ?
C21 F2 1.327(2) . ?
C21 F3 1.328(2) . ?
C21 F1 1.3327(19) . ?
C21 S1 1.8336(17) . ?
C22 F4 1.321(2) . ?
C22 F6 1.3261(19) . ?
C22 F5 1.3334(19) . ?
C22 S2 1.8299(16) . ?
N3 S2 1.5750(13) . ?
N3 S1 1.5777(13) . ?
P Pd 2.3255(4) . ?
Pd Cl 2.3041(4) 3 ?
Pd Cl 2.3041(4) . ?
Pd P 2.3255(4) 3 ?
O1 S1 1.4320(12) . ?
O2 S1 1.4269(12) . ?
O3 S2 1.4274(13) . ?
O4 S2 1.4255(13) . ?

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
C6 C1 C2 119.50(13) . . ?
C6 C1 P 119.99(11) . . ?
C2 C1 P 120.34(11) . . ?
C3 C2 C1 120.23(14) . . ?
C4 C3 C2 119.95(14) . . ?
C5 C4 C3 120.17(14) . . ?
C4 C5 C6 120.33(14) . . ?
C1 C6 C5 119.81(14) . . ?
C12 C7 C8 119.10(13) . . ?
C12 C7 P 123.74(11) . . ?
C8 C7 P 117.16(11) . . ?
C9 C8 C7 120.25(14) . . ?
C8 C9 C10 120.24(14) . . ?
C11 C10 C9 119.76(14) . . ?
C10 C11 C12 120.48(14) . . ?
C11 C12 C7 120.05(14) . . ?
C14 C13 P 115.82(10) . . ?
C15 C14 C13 109.03(12) . . ?
N1 C15 C14 110.59(12) . . ?
C17 C16 N1 106.90(14) . . ?
C16 C17 N2 107.10(14) . . ?
N1 C18 N2 107.57(13) . . ?
N1 C18 C19 126.92(14) . . ?
N2 C18 C19 125.50(14) . . ?
F2 C21 F3 108.59(14) . . ?
F2 C21 F1 107.78(14) . . ?
F3 C21 F1 107.90(14) . . ?
F2 C21 S1 111.62(11) . . ?
F3 C21 S1 111.30(12) . . ?
F1 C21 S1 109.52(11) . . ?
F4 C22 F6 107.92(14) . . ?
F4 C22 F5 108.47(14) . . ?
F6 C22 F5 108.39(14) . . ?
F4 C22 S2 111.67(12) . . ?
F6 C22 S2 111.33(11) . . ?
F5 C22 S2 108.97(11) . . ?
C18 N1 C16 109.25(12) . . ?
C18 N1 C15 126.12(13) . . ?
C16 N1 C15 124.62(12) . . ?
C18 N2 C17 109.17(13) . . ?
C18 N2 C20 124.88(14) . . ?
C17 N2 C20 125.69(14) . . ?
S2 N3 S1 125.77(9) . . ?
C7 P C1 108.06(6) . . ?
C7 P C13 104.86(6) . . ?
C1 P C13 101.38(6) . . ?
C7 P Pd 112.23(5) . . ?
C1 P Pd 113.43(5) . . ?
C13 P Pd 115.92(5) . . ?
Cl Pd Cl 180 3 . ?
Cl Pd P 87.559(12) 3 3 ?
Cl Pd P 92.442(12) . 3 ?
Cl Pd P 92.442(12) 3 . ?
Cl Pd P 87.557(12) . . ?
P Pd P 180 3 . ?
O2 S1 O1 118.55(8) . . ?
O2 S1 N3 117.18(7) . . ?
O1 S1 N3 109.58(7) . . ?
O2 S1 C21 105.07(8) . . ?
O1 S1 C21 102.71(8) . . ?
N3 S1 C21 100.86(7) . . ?
O4 S2 O3 118.95(9) . . ?
O4 S2 N3 115.36(7) . . ?
O3 S2 N3 107.98(8) . . ?
O4 S2 C22 104.39(8) . . ?
O3 S2 C22 102.72(8) . . ?
N3 S2 C22 105.74(7) . . ?


# END of CIF
