# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2502806'
loop_
_audit_author_name
_audit_author_address
'Boris-Marko Kukovec'
;University of Split, Faculty of Chemistry and Technology
Croatia
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 Cl2 N2 Na2 O12 Pd'
_chemical_formula_weight         639.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.45550(10)
_cell_length_b                   8.27590(10)
_cell_length_c                   14.6095(2)
_cell_angle_alpha                90.7210(10)
_cell_angle_beta                 98.723(2)
_cell_angle_gamma                108.090(2)
_cell_volume                     618.499(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    13581
_cell_measurement_theta_min      3.0520
_cell_measurement_theta_max      79.1810

_exptl_crystal_description       prism
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    8.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16492
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.635
_diffrn_reflns_theta_max         79.635
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2646
_reflns_number_gt                2641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0489P)²+1.2465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2646
_refine_ls_number_parameters     176
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.500000 0.01923(11) Uani 1 2 d S . P . .
Na1 Na 0.7295(2) 0.51762(14) 0.92463(8) 0.0217(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68126(15) 0.31553(9) 0.58067(5) 0.02751(17) Uani 1 1 d . . . . .
N1 N 0.6973(5) 0.6942(3) 0.59582(16) 0.0206(5) Uani 1 1 d . . . . .
O1 O 0.6092(4) 0.7604(3) 0.87832(14) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.6176(5) 1.0218(3) 0.84342(16) 0.0295(5) Uani 1 1 d . . . . .
O3 O 0.2834(4) 0.3743(3) 0.91474(15) 0.0243(4) Uani 1 1 d D . . . .
H31 H 0.153(5) 0.384(5) 0.879(2) 0.029 Uiso 1 1 d D U . . .
H32 H 0.249(7) 0.2687(15) 0.918(3) 0.029 Uiso 1 1 d D U . . .
O4 O 1.1687(4) 0.6841(3) 0.96545(16) 0.0252(4) Uani 1 1 d D . . . .
H41 H 1.147(8) 0.779(3) 0.970(3) 0.030 Uiso 1 1 d D U . . .
H42 H 1.284(6) 0.694(5) 0.932(2) 0.030 Uiso 1 1 d D U . . .
O5 O 0.8031(4) 0.3547(3) 0.80239(15) 0.0262(4) Uani 1 1 d D . . . .
H51 H 0.781(8) 0.365(5) 0.7450(9) 0.031 Uiso 1 1 d D U . . .
H52 H 0.728(7) 0.2510(18) 0.806(3) 0.031 Uiso 1 1 d D U . . .
O6 O 0.2318(4) 1.0363(3) 0.94291(15) 0.0250(4) Uani 1 1 d D . . . .
H61 H 0.364(5) 1.036(5) 0.920(2) 0.030 Uiso 1 1 d D U . . .
H62 H 0.284(7) 1.070(5) 0.9991(10) 0.030 Uiso 1 1 d D U . . .
C1 C 0.6054(6) 0.7165(3) 0.67442(18) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.7429(6) 0.8563(3) 0.73631(18) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.9698(6) 0.9726(4) 0.7155(2) 0.0233(6) Uani 1 1 d . . . . .
H3 H 1.061002 1.070395 0.756064 0.028 Uiso 1 1 calc R U . . .
C4 C 1.0622(6) 0.9454(4) 0.6355(2) 0.0267(6) Uani 1 1 d . . . . .
H4 H 1.219214 1.022030 0.620994 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9202(6) 0.8039(4) 0.5773(2) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.982469 0.783561 0.522354 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6489(5) 0.8818(4) 0.82601(19) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.3516(6) 0.5890(4) 0.6886(2) 0.0245(6) Uani 1 1 d . . . . .
H7A H 0.232557 0.558674 0.629164 0.037 Uiso 1 1 calc R U . . .
H7B H 0.272230 0.638593 0.732750 0.037 Uiso 1 1 calc R U . . .
H7C H 0.384403 0.486633 0.713058 0.037 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 N1 2.028(2) 2_666 ?
Pd1 N1 2.028(2) . ?
Pd1 Cl1 2.3080(7) 2_666 ?
Pd1 Cl1 2.3080(7) . ?
Na1 O3 2.334(2) . ?
Na1 O4 2.343(2) . ?
Na1 O1 2.375(2) . ?
Na1 O5 2.379(2) . ?
Na1 O4 2.459(2) 2_767 ?
Na1 O3 2.520(2) 2_667 ?
Na1 Na1 3.497(2) 2_767 ?
Na1 Na1 3.527(2) 2_667 ?
Na1 H41 2.60(4) . ?
N1 C5 1.340(4) . ?
N1 C1 1.353(3) . ?
O1 C6 1.255(4) . ?
O2 C6 1.251(4) . ?
O3 H31 0.839(10) . ?
O3 H32 0.838(10) . ?
O4 H41 0.832(10) . ?
O4 H42 0.840(10) . ?
O5 H51 0.838(10) . ?
O5 H52 0.836(10) . ?
O6 H61 0.841(10) . ?
O6 H62 0.840(10) . ?
C1 C2 1.395(4) . ?
C1 C7 1.503(4) . ?
C2 C3 1.390(4) . ?
C2 C6 1.513(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
N1 Pd1 N1 180.0 2_666 . ?
N1 Pd1 Cl1 91.50(7) 2_666 2_666 ?
N1 Pd1 Cl1 88.50(7) . 2_666 ?
N1 Pd1 Cl1 88.50(7) 2_666 . ?
N1 Pd1 Cl1 91.50(7) . . ?
Cl1 Pd1 Cl1 180.00(3) 2_666 . ?
O3 Na1 O4 167.73(9) . . ?
O3 Na1 O1 86.71(8) . . ?
O4 Na1 O1 91.24(8) . . ?
O3 Na1 O5 96.94(9) . . ?
O4 Na1 O5 94.89(9) . . ?
O1 Na1 O5 115.03(9) . . ?
O3 Na1 O4 90.35(8) . 2_767 ?
O4 Na1 O4 86.57(8) . 2_767 ?
O1 Na1 O4 155.83(9) . 2_767 ?
O5 Na1 O4 89.14(8) . 2_767 ?
O3 Na1 O3 86.86(8) . 2_667 ?
O4 Na1 O3 80.89(8) . 2_667 ?
O1 Na1 O3 83.71(8) . 2_667 ?
O5 Na1 O3 160.99(9) . 2_667 ?
O4 Na1 O3 72.17(8) 2_767 2_667 ?
O3 Na1 Na1 131.24(8) . 2_767 ?
O4 Na1 Na1 44.58(6) . 2_767 ?
O1 Na1 Na1 131.00(8) . 2_767 ?
O5 Na1 Na1 92.66(7) . 2_767 ?
O4 Na1 Na1 41.99(6) 2_767 2_767 ?
O3 Na1 Na1 71.26(6) 2_667 2_767 ?
O3 Na1 Na1 45.50(6) . 2_667 ?
O4 Na1 Na1 122.25(8) . 2_667 ?
O1 Na1 Na1 83.33(6) . 2_667 ?
O5 Na1 Na1 139.06(8) . 2_667 ?
O4 Na1 Na1 77.60(7) 2_767 2_667 ?
O3 Na1 Na1 41.35(6) 2_667 2_667 ?
Na1 Na1 Na1 101.92(6) 2_767 2_667 ?
O3 Na1 H41 153.4(5) . . ?
O4 Na1 H41 18.5(4) . . ?
O1 Na1 H41 73.8(6) . . ?
O5 Na1 H41 107.5(7) . . ?
O4 Na1 H41 100.0(7) 2_767 . ?
O3 Na1 H41 73.5(8) 2_667 . ?
Na1 Na1 H41 59.1(6) 2_767 . ?
Na1 Na1 H41 112.9(7) 2_667 . ?
C5 N1 C1 120.7(2) . . ?
C5 N1 Pd1 117.46(19) . . ?
C1 N1 Pd1 121.78(19) . . ?
C6 O1 Na1 144.83(19) . . ?
Na1 O3 Na1 93.14(8) . 2_667 ?
Na1 O3 H31 131(3) . . ?
Na1 O3 H31 108(3) 2_667 . ?
Na1 O3 H32 113(3) . . ?
Na1 O3 H32 105(3) 2_667 . ?
H31 O3 H32 103(3) . . ?
Na1 O4 Na1 93.43(8) . 2_767 ?
Na1 O4 H41 98(3) . . ?
Na1 O4 H41 136(3) 2_767 . ?
Na1 O4 H42 125(3) . . ?
Na1 O4 H42 101(3) 2_767 . ?
H41 O4 H42 107(3) . . ?
Na1 O5 H51 130(3) . . ?
Na1 O5 H52 110(3) . . ?
H51 O5 H52 103(3) . . ?
H61 O6 H62 107(3) . . ?
N1 C1 C2 119.6(3) . . ?
N1 C1 C7 117.0(2) . . ?
C2 C1 C7 123.4(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C6 119.7(2) . . ?
C1 C2 C6 120.7(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O2 C6 O1 124.4(3) . . ?
O2 C6 C2 118.2(2) . . ?
O1 C6 C2 117.4(2) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
C5 N1 C1 C2 0.7(4) . . . . ?
Pd1 N1 C1 C2 -177.3(2) . . . . ?
C5 N1 C1 C7 178.9(3) . . . . ?
Pd1 N1 C1 C7 0.9(4) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
C7 C1 C2 C3 -176.9(3) . . . . ?
N1 C1 C2 C6 -178.3(3) . . . . ?
C7 C1 C2 C6 3.6(4) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C6 C2 C3 C4 177.1(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C1 N1 C5 C4 -1.6(5) . . . . ?
Pd1 N1 C5 C4 176.5(2) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
Na1 O1 C6 O2 -152.1(3) . . . . ?
Na1 O1 C6 C2 27.4(5) . . . . ?
C3 C2 C6 O2 53.8(4) . . . . ?
C1 C2 C6 O2 -126.6(3) . . . . ?
C3 C2 C6 O1 -125.7(3) . . . . ?
C1 C2 C6 O1 53.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H31 O5 0.839(10) 2.006(14) 2.831(3) 167(4) 1_455 yes
O3 H32 O6 0.838(10) 1.939(12) 2.766(3) 169(4) 1_545 yes
O4 H42 O1 0.840(10) 1.971(14) 2.793(3) 166(4) 1_655 yes
O5 H51 Cl1 0.838(10) 2.381(14) 3.198(2) 165(3) . yes
O5 H52 O2 0.836(10) 1.916(14) 2.733(3) 166(4) 1_545 yes
O6 H61 O2 0.841(10) 1.934(12) 2.764(3) 168(4) . yes
O6 H62 O1 0.840(10) 2.154(18) 2.950(3) 158(4) 2_677 yes
O6 H62 O2 0.840(10) 2.46(3) 3.187(3) 145(4) 2_677 yes
C5 H5 Cl1 0.95 2.84 3.719(3) 154.9 2_766 yes

_refine_diff_density_max         1.366
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2502807'
loop_
_audit_author_name
_audit_author_address
'Boris-Marko Kukovec'
;University of Split, Faculty of Chemistry and Technology
Croatia
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 Cl2 F2 N2 Na2 O12 Pd'
_chemical_formula_weight         647.59

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4926(2)
_cell_length_b                   25.4917(5)
_cell_length_c                   5.49290(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.535(2)
_cell_angle_gamma                90
_cell_volume                     1160.82(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10395
_cell_measurement_theta_min      4.0220
_cell_measurement_theta_max      28.4690

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20797
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.433
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2033
_reflns_number_gt                1878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0204P)²+0.7147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2033
_refine_ls_number_parameters     175
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.500000 0.02977(10) Uani 1 2 d S . P . .
Na1 Na 0.49909(11) 0.29409(4) 0.89859(17) 0.0335(2) Uani 1 1 d . . . . .
F1 F 0.18232(19) 0.49968(7) 0.1574(3) 0.0635(5) Uani 1 1 d . . . . .
Cl1 Cl 0.40341(8) 0.56679(3) 0.70651(13) 0.04579(18) Uani 1 1 d . . . . .
N1 N 0.2992(2) 0.45788(7) 0.5073(3) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.28602(19) 0.34026(7) 1.0226(3) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.01781(19) 0.33698(7) 0.9127(3) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.3425(2) 0.28624(7) 0.4788(3) 0.0355(4) Uani 1 1 d D . . . .
H31 H 0.332(3) 0.3067(8) 0.363(4) 0.043 Uiso 1 1 d D U . . .
H32 H 0.2503(16) 0.2780(10) 0.482(5) 0.043 Uiso 1 1 d D U . . .
O4 O 0.6570(2) 0.28221(7) 1.3092(3) 0.0360(4) Uani 1 1 d D . . . .
H41 H 0.7524(14) 0.2788(10) 1.313(5) 0.043 Uiso 1 1 d D U . . .
H42 H 0.653(3) 0.3034(8) 1.418(4) 0.043 Uiso 1 1 d D U . . .
O5 O 0.6817(2) 0.34956(8) 0.7488(4) 0.0471(5) Uani 1 1 d D . . . .
H51 H 0.660(3) 0.3770(7) 0.674(5) 0.057 Uiso 1 1 d D U . . .
H52 H 0.7792(14) 0.3509(11) 0.805(5) 0.057 Uiso 1 1 d D U . . .
O6 O -0.0113(2) 0.27552(7) 1.3098(3) 0.0383(4) Uani 1 1 d D . . . .
H61 H -0.001(3) 0.2915(9) 1.185(3) 0.046 Uiso 1 1 d D U . . .
H62 H -0.003(3) 0.2449(5) 1.272(5) 0.046 Uiso 1 1 d D U . . .
C1 C 0.2922(3) 0.42247(9) 0.6867(4) 0.0279(5) Uani 1 1 d . . . . .
H1 H 0.383462 0.417044 0.812528 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1550(3) 0.39400(8) 0.6907(4) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.0201(3) 0.40274(10) 0.5030(4) 0.0334(6) Uani 1 1 d . . . . .
H3 H -0.074578 0.384281 0.501548 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0258(3) 0.43871(11) 0.3185(5) 0.0421(6) Uani 1 1 d . . . . .
H4 H -0.063525 0.445209 0.190735 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1680(3) 0.46444(10) 0.3309(5) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.1539(3) 0.35395(8) 0.8932(4) 0.0272(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.0230(18) 3_666 ?
Pd1 N1 2.0231(18) . ?
Pd1 Cl1 2.2940(7) . ?
Pd1 Cl1 2.2940(7) 3_666 ?
Na1 O5 2.374(2) . ?
Na1 O1 2.3788(18) . ?
Na1 O4 2.380(2) . ?
Na1 O3 2.4070(19) . ?
Na1 O4 2.472(2) 4_565 ?
Na1 O3 2.532(2) 4_566 ?
Na1 Na1 3.5490(12) 4_565 ?
Na1 Na1 3.5490(12) 4_566 ?
F1 C5 1.334(3) . ?
N1 C5 1.319(3) . ?
N1 C1 1.347(3) . ?
O1 C6 1.241(3) . ?
O2 C6 1.261(3) . ?
O3 H31 0.812(10) . ?
O3 H32 0.815(10) . ?
O4 H41 0.810(10) . ?
O4 H42 0.812(10) . ?
O5 H51 0.813(10) . ?
O5 H52 0.819(10) . ?
O6 H61 0.820(10) . ?
O6 H62 0.815(10) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(3) . ?
C2 C6 1.511(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(3) . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N1 180.0 3_666 . ?
N1 Pd1 Cl1 90.54(6) 3_666 . ?
N1 Pd1 Cl1 89.46(6) . . ?
N1 Pd1 Cl1 89.46(6) 3_666 3_666 ?
N1 Pd1 Cl1 90.54(6) . 3_666 ?
Cl1 Pd1 Cl1 180.0 . 3_666 ?
O5 Na1 O1 113.53(7) . . ?
O5 Na1 O4 97.35(7) . . ?
O1 Na1 O4 95.68(6) . . ?
O5 Na1 O3 89.10(7) . . ?
O1 Na1 O3 91.08(6) . . ?
O4 Na1 O3 167.89(8) . . ?
O5 Na1 O4 88.64(7) . 4_565 ?
O1 Na1 O4 157.76(7) . 4_565 ?
O4 Na1 O4 82.51(6) . 4_565 ?
O3 Na1 O4 87.43(6) . 4_565 ?
O5 Na1 O3 161.70(8) . 4_566 ?
O1 Na1 O3 83.65(6) . 4_566 ?
O4 Na1 O3 86.64(6) . 4_566 ?
O3 Na1 O3 84.13(6) . 4_566 ?
O4 Na1 O3 74.12(6) 4_565 4_566 ?
O5 Na1 Na1 89.96(5) . 4_565 ?
O1 Na1 Na1 131.51(5) . 4_565 ?
O4 Na1 Na1 123.92(6) . 4_565 ?
O3 Na1 Na1 45.49(4) . 4_565 ?
O4 Na1 Na1 41.99(5) 4_565 4_565 ?
O3 Na1 Na1 73.18(5) 4_566 4_565 ?
O5 Na1 Na1 139.04(5) . 4_566 ?
O1 Na1 Na1 87.94(4) . 4_566 ?
O4 Na1 Na1 44.01(4) . 4_566 ?
O3 Na1 Na1 126.57(6) . 4_566 ?
O4 Na1 Na1 75.31(5) 4_565 4_566 ?
O3 Na1 Na1 42.68(5) 4_566 4_566 ?
Na1 Na1 Na1 101.40(5) 4_565 4_566 ?
C5 N1 C1 117.27(19) . . ?
C5 N1 Pd1 119.96(15) . . ?
C1 N1 Pd1 122.77(15) . . ?
C6 O1 Na1 128.65(15) . . ?
Na1 O3 Na1 91.83(6) . 4_565 ?
Na1 O3 H31 129.8(19) . . ?
Na1 O3 H31 110.7(19) 4_565 . ?
Na1 O3 H32 109.4(18) . . ?
Na1 O3 H32 109.8(19) 4_565 . ?
H31 O3 H32 104(2) . . ?
Na1 O4 Na1 94.00(7) . 4_566 ?
Na1 O4 H41 113.1(19) . . ?
Na1 O4 H41 119.6(19) 4_566 . ?
Na1 O4 H42 120(2) . . ?
Na1 O4 H42 105.5(19) 4_566 . ?
H41 O4 H42 105(2) . . ?
Na1 O5 H51 127(2) . . ?
Na1 O5 H52 125(2) . . ?
H51 O5 H52 105(3) . . ?
H61 O6 H62 103(2) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 C6 120.55(19) . . ?
C3 C2 C6 121.39(19) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 F1 114.6(2) . . ?
N1 C5 C4 125.0(2) . . ?
F1 C5 C4 120.3(2) . . ?
O1 C6 O2 125.9(2) . . ?
O1 C6 C2 117.54(19) . . ?
O2 C6 C2 116.5(2) . . ?

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
C5 N1 C1 C2 -0.4(3) . . . . ?
Pd1 N1 C1 C2 179.89(17) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C1 C2 C6 178.8(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C6 C2 C3 C4 -178.7(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C1 N1 C5 F1 -179.5(2) . . . . ?
Pd1 N1 C5 F1 0.2(3) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
Pd1 N1 C5 C4 -179.3(2) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 F1 179.7(2) . . . . ?
Na1 O1 C6 O2 114.0(2) . . . . ?
Na1 O1 C6 C2 -65.1(3) . . . . ?
C1 C2 C6 O1 -14.1(3) . . . . ?
C3 C2 C6 O1 165.1(2) . . . . ?
C1 C2 C6 O2 166.8(2) . . . . ?
C3 C2 C6 O2 -14.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H31 O1 0.812(10) 2.017(12) 2.808(2) 165(3) 1_554 yes
O3 H32 O6 0.815(10) 2.219(16) 2.958(3) 151(2) 1_554 yes
O4 H41 O6 0.810(10) 2.013(10) 2.821(2) 176(3) 1_655 yes
O4 H42 O5 0.812(10) 2.134(12) 2.933(3) 168(3) 1_556 yes
O5 H51 Cl1 0.813(10) 2.493(16) 3.247(2) 155(3) 3_666 yes
O5 H52 O2 0.819(10) 2.016(12) 2.818(3) 167(3) 1_655 yes
O6 H61 O2 0.820(10) 1.925(10) 2.740(2) 173(3) . yes
O6 H62 O2 0.815(10) 2.220(17) 2.923(3) 145(2) 4_566 yes
O6 H62 O6 0.815(10) 2.58(2) 3.0390(16) 117(2) 4_565 yes
C1 H1 Cl1 0.93 2.89 3.758(2) 156.0 3_667 yes
C4 H4 F1 0.93 2.41 3.228(3) 146.6 3_565 yes

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.054

