# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_DMAJ241
_database_code_depnum_ccdc_archive 'CCDC 2120828'
loop_
_audit_author_name
_audit_author_address
'Dr. Debabrata Maiti'
;Professor, IIT BOMBAY
India
;
_audit_update_record             
;
2021-11-06 deposited with the CCDC.	2022-07-18 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            'C20 H12 Cl4 N8 Na2 O14 Pd'
_chemical_formula_weight         882.56

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.2426(6)
_cell_length_b                   18.4473(14)
_cell_length_c                   35.708(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6088.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4678
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25.4

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.071
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Axs Kappa Apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31132
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5284
_reflns_number_gt                3391
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0354P)²+264.2243P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5284
_refine_ls_number_parameters     459
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1177
_refine_ls_wR_factor_ref         0.2701
_refine_ls_wR_factor_gt          0.2428
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.103
_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
C1 C 0.2236(18) 0.4394(8) 0.6625(5) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.0801(18) 0.4082(9) 0.6609(5) 0.041(4) Uani 1 1 d . . . . .
C3 C 0.0137(18) 0.3897(9) 0.6289(6) 0.048(5) Uani 1 1 d . . . . .
H3 H -0.077536 0.368480 0.629181 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0854(18) 0.4031(9) 0.5949(6) 0.047(5) Uani 1 1 d . . . . .
C5 C 0.2241(18) 0.4336(8) 0.5955(5) 0.035(4) Uani 1 1 d . . . . .
H5 H 0.272848 0.441838 0.573122 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6129(15) 0.3592(8) 0.5963(5) 0.028(4) Uani 1 1 d . . . . .
C7 C 0.6772(16) 0.2883(7) 0.6002(4) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.6851(17) 0.2524(8) 0.6338(5) 0.037(4) Uani 1 1 d . . . . .
H8 H 0.731240 0.207732 0.635284 0.044 Uiso 1 1 calc R U . . .
C9 C 0.625(2) 0.2827(9) 0.6649(5) 0.049(5) Uani 1 1 d . . . . .
C10 C 0.5678(17) 0.3527(8) 0.6628(5) 0.037(4) Uani 1 1 d . . . . .
H10 H 0.530517 0.374365 0.684206 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7538(17) 0.5380(7) 0.6657(5) 0.032(3) Uani 1 1 d . U . . .
C12 C 0.9023(17) 0.5654(8) 0.6664(5) 0.034(3) Uani 1 1 d . U . . .
C13 C 0.9737(17) 0.5820(8) 0.6339(5) 0.038(3) Uani 1 1 d . U . . .
H13 H 1.067862 0.599673 0.634948 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9098(17) 0.5732(8) 0.6005(5) 0.036(3) Uani 1 1 d . U . . .
C15 C 0.7678(18) 0.5464(8) 0.5994(5) 0.036(3) Uani 1 1 d . U . . .
H15 H 0.723471 0.539992 0.576221 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3669(16) 0.6234(8) 0.5948(5) 0.031(4) Uani 1 1 d . . . . .
C17 C 0.2973(16) 0.6909(8) 0.5977(4) 0.032(4) Uani 1 1 d . . . . .
C18 C 0.2840(16) 0.7279(9) 0.6306(5) 0.040(4) Uani 1 1 d . . . . .
H18 H 0.241315 0.773523 0.631157 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3349(18) 0.6964(8) 0.6626(5) 0.037(4) Uani 1 1 d . . . . .
C20 C 0.3998(16) 0.6289(7) 0.6609(5) 0.031(4) Uani 1 1 d . . . . .
H20 H 0.435522 0.607680 0.682659 0.037 Uiso 1 1 calc R U . . .
N1 N 0.2859(14) 0.4506(6) 0.6275(4) 0.034(3) Uani 1 1 d . . . . .
N2 N -0.0011(15) 0.3972(6) 0.6956(5) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.5659(12) 0.3892(6) 0.6302(4) 0.026(3) Uani 1 1 d . . . . .
N4 N 0.7379(17) 0.2533(8) 0.5689(4) 0.044(4) Uani 1 1 d . . . . .
N5 N 0.6946(13) 0.5300(6) 0.6301(4) 0.029(3) Uani 1 1 d . U . . .
N6 N 0.9770(16) 0.5717(8) 0.7016(5) 0.047(4) Uani 1 1 d . . . . .
N7 N 0.4115(12) 0.5936(6) 0.6281(4) 0.028(3) Uani 1 1 d . . . . .
N8 N 0.2336(15) 0.7265(8) 0.5649(4) 0.045(4) Uani 1 1 d . . . . .
O1 O -0.1228(16) 0.3715(12) 0.6929(5) 0.115(8) Uani 1 1 d . . . . .
O2 O 0.0448(16) 0.4143(7) 0.7259(4) 0.066(4) Uani 1 1 d . . . . .
O3 O 0.2958(11) 0.4554(6) 0.6904(3) 0.042(3) Uani 1 1 d . . . . .
O4 O 0.8218(15) 0.2007(7) 0.5746(4) 0.064(4) Uani 1 1 d . . . . .
O5 O 0.7094(17) 0.2718(8) 0.5373(4) 0.070(4) Uani 1 1 d . . . . .
O6 O 0.6070(12) 0.3955(6) 0.5677(3) 0.039(3) Uani 1 1 d . . . . .
O7 O 1.1068(12) 0.5875(8) 0.7009(4) 0.067(4) Uani 1 1 d . . . . .
O8 O 0.9147(14) 0.5649(6) 0.7316(4) 0.050(3) Uani 1 1 d . . . . .
O9 O 0.6795(12) 0.5206(7) 0.6933(3) 0.048(3) Uani 1 1 d . . . . .
O10 O 0.1624(14) 0.7833(6) 0.5703(4) 0.059(4) Uani 1 1 d . . . . .
O11 O 0.2469(16) 0.7008(7) 0.5343(4) 0.061(4) Uani 1 1 d . . . . .
O12 O 0.3879(11) 0.5872(5) 0.5655(3) 0.036(3) Uani 1 1 d . . . . .
O13 O 0.748(3) 0.5046(12) 0.5012(6) 0.136(7) Uani 1 1 d D U . . .
O14 O 0.3937(14) 0.3536(7) 0.5000(4) 0.060(4) Uani 1 1 d D U . . .
Na1 Na 0.6316(7) 0.3919(4) 0.5022(2) 0.0472(17) Uani 1 1 d D . . . .
Na2 Na 0.7279(9) 0.4905(5) 0.7520(2) 0.076(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0068(6) 0.3762(3) 0.55288(16) 0.0723(16) Uani 1 1 d . . . . .
Cl2 Cl 0.9970(5) 0.5921(3) 0.55944(14) 0.0607(14) Uani 1 1 d . . . . .
Cl3 Cl 0.6266(8) 0.2411(3) 0.70789(15) 0.0757(18) Uani 1 1 d . . . . .
Cl4 Cl 0.3205(8) 0.7409(3) 0.70513(15) 0.0769(18) Uani 1 1 d . . . . .
Pd1 Pd 0.49015(12) 0.49122(5) 0.62826(3) 0.0269(4) Uani 1 1 d . . . . .
H13A H 0.671(6) 0.5332(17) 0.507(7) 0.15(2) Uiso 1 1 d D U . . .
H13B H 0.805(18) 0.500(5) 0.522(4) 0.15(2) Uiso 1 1 d D U . . .
H14A H 0.384(5) 0.331(6) 0.5221(19) 0.058(18) Uiso 1 1 d D U . . .
H14B H 0.345(2) 0.3957(17) 0.500(4) 0.059(19) Uiso 1 1 d D 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
C1 O3 1.235(19) . ?
C1 N1 1.39(2) . ?
C1 C2 1.45(2) . ?
C2 C3 1.34(2) . ?
C2 N2 1.46(2) . ?
C3 C4 1.41(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.40(2) . ?
C4 Cl1 1.739(18) . ?
C5 N1 1.316(19) . ?
C5 H5 0.9300 . ?
C6 O6 1.224(18) . ?
C6 N3 1.399(19) . ?
C6 C7 1.44(2) . ?
C7 C8 1.37(2) . ?
C7 N4 1.41(2) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(2) . ?
C9 Cl3 1.716(17) . ?
C10 N3 1.343(19) . ?
C10 H10 0.9300 . ?
C11 O9 1.244(18) . ?
C11 N5 1.39(2) . ?
C11 C12 1.46(2) . ?
C12 C13 1.37(2) . ?
C12 N6 1.44(2) . ?
C13 C14 1.34(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.40(2) . ?
C14 Cl2 1.709(16) . ?
C15 N5 1.324(19) . ?
C15 H15 0.9300 . ?
C16 O12 1.258(18) . ?
C16 N7 1.37(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.36(2) . ?
C17 N8 1.47(2) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.38(2) . ?
C19 Cl4 1.730(16) . ?
C20 N7 1.343(19) . ?
C20 H20 0.9300 . ?
N1 Pd1 2.031(13) . ?
N2 O2 1.204(19) . ?
N2 O1 1.224(18) . ?
N3 Pd1 2.009(11) . ?
N4 O5 1.208(18) . ?
N4 O4 1.259(18) . ?
N5 Pd1 2.021(12) . ?
N6 O8 1.222(18) . ?
N6 O7 1.235(17) . ?
N7 Pd1 2.023(12) . ?
N8 O11 1.198(17) . ?
N8 O10 1.253(17) . ?
O2 Na2 2.337(16) 6_557 ?
O3 Na2 2.246(14) 6_557 ?
O5 Na1 2.645(16) . ?
O6 Na1 2.351(13) . ?
O7 Na2 2.699(18) 6_657 ?
O8 Na2 2.323(14) . ?
O9 Na2 2.215(14) . ?
O11 Na1 2.426(15) 5_666 ?
O12 Na1 2.453(13) 5_666 ?
O13 Na1 2.34(2) . ?
O13 H13A 0.91(2) . ?
O13 H13B 0.90(2) . ?
O14 Na1 2.311(14) . ?
O14 H14A 0.90(2) . ?
O14 H14B 0.90(2) . ?
Na1 H13A 2.64(2) . ?
Na1 H13B 2.65(2) . ?
Na1 H14A 2.65(2) . ?
Na1 H14B 2.65(2) . ?

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
O3 C1 N1 117.7(15) . . ?
O3 C1 C2 128.4(17) . . ?
N1 C1 C2 113.9(15) . . ?
C3 C2 C1 123.5(17) . . ?
C3 C2 N2 116.8(16) . . ?
C1 C2 N2 119.7(16) . . ?
C2 C3 C4 118.4(15) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.3(16) . . ?
C5 C4 Cl1 120.7(16) . . ?
C3 C4 Cl1 119.8(13) . . ?
N1 C5 C4 120.5(17) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O6 C6 N3 119.5(13) . . ?
O6 C6 C7 126.4(15) . . ?
N3 C6 C7 113.8(14) . . ?
C8 C7 N4 116.9(14) . . ?
C8 C7 C6 122.8(14) . . ?
N4 C7 C6 120.3(14) . . ?
C9 C8 C7 119.6(15) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.2(16) . . ?
C8 C9 Cl3 122.9(14) . . ?
C10 C9 Cl3 117.7(15) . . ?
N3 C10 C9 121.0(16) . . ?
N3 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
O9 C11 N5 118.6(14) . . ?
O9 C11 C12 126.4(16) . . ?
N5 C11 C12 114.9(14) . . ?
C13 C12 N6 119.4(15) . . ?
C13 C12 C11 120.9(15) . . ?
N6 C12 C11 119.5(15) . . ?
C14 C13 C12 120.9(15) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.8(16) . . ?
C13 C14 Cl2 122.0(13) . . ?
C15 C14 Cl2 119.2(14) . . ?
N5 C15 C14 122.3(16) . . ?
N5 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
O12 C16 N7 117.6(14) . . ?
O12 C16 C17 127.0(15) . . ?
N7 C16 C17 115.4(14) . . ?
C18 C17 C16 123.3(15) . . ?
C18 C17 N8 115.3(15) . . ?
C16 C17 N8 121.4(15) . . ?
C17 C18 C19 118.5(15) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 119.6(15) . . ?
C18 C19 Cl4 120.4(12) . . ?
C20 C19 Cl4 120.0(13) . . ?
N7 C20 C19 120.7(14) . . ?
N7 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C5 N1 C1 124.4(14) . . ?
C5 N1 Pd1 120.2(11) . . ?
C1 N1 Pd1 115.3(10) . . ?
O2 N2 O1 119.6(17) . . ?
O2 N2 C2 122.9(15) . . ?
O1 N2 C2 117.4(17) . . ?
C10 N3 C6 123.1(13) . . ?
C10 N3 Pd1 120.3(10) . . ?
C6 N3 Pd1 116.7(9) . . ?
O5 N4 O4 120.3(15) . . ?
O5 N4 C7 121.7(15) . . ?
O4 N4 C7 118.0(15) . . ?
C15 N5 C11 122.1(14) . . ?
C15 N5 Pd1 122.1(11) . . ?
C11 N5 Pd1 115.8(10) . . ?
O8 N6 O7 120.0(16) . . ?
O8 N6 C12 122.1(14) . . ?
O7 N6 C12 117.9(16) . . ?
C20 N7 C16 122.4(13) . . ?
C20 N7 Pd1 118.6(10) . . ?
C16 N7 Pd1 118.9(10) . . ?
O11 N8 O10 121.6(15) . . ?
O11 N8 C17 120.8(15) . . ?
O10 N8 C17 117.6(15) . . ?
N2 O2 Na2 135.8(12) . 6_557 ?
C1 O3 Na2 131.1(11) . 6_557 ?
N4 O5 Na1 137.6(11) . . ?
C6 O6 Na1 144.2(10) . . ?
N6 O7 Na2 103.5(11) . 6_657 ?
N6 O8 Na2 133.3(11) . . ?
C11 O9 Na2 134.7(11) . . ?
N8 O11 Na1 144.7(12) . 5_666 ?
C16 O12 Na1 136.5(10) . 5_666 ?
Na1 O13 H13A 99(2) . . ?
Na1 O13 H13B 100(2) . . ?
H13A O13 H13B 108(3) . . ?
Na1 O14 H14A 102(2) . . ?
Na1 O14 H14B 102(2) . . ?
H14A O14 H14B 110(3) . . ?
O14 Na1 O13 135.0(8) . . ?
O14 Na1 O6 87.2(5) . . ?
O13 Na1 O6 92.0(6) . . ?
O14 Na1 O11 101.9(6) . 5_666 ?
O13 Na1 O11 113.9(8) . 5_666 ?
O6 Na1 O11 126.8(5) . 5_666 ?
O14 Na1 O12 86.8(5) . 5_666 ?
O13 Na1 O12 83.0(6) . 5_666 ?
O6 Na1 O12 165.5(5) . 5_666 ?
O11 Na1 O12 67.4(4) 5_666 5_666 ?
O14 Na1 O5 91.1(5) . . ?
O13 Na1 O5 128.8(8) . . ?
O6 Na1 O5 65.1(4) . . ?
O11 Na1 O5 62.5(4) 5_666 . ?
O12 Na1 O5 128.2(5) 5_666 . ?
O14 Na1 H13A 115.7(13) . . ?
O13 Na1 H13A 20.0(6) . . ?
O6 Na1 H13A 85(5) . . ?
O11 Na1 H13A 132(3) 5_666 . ?
O12 Na1 H13A 86(5) 5_666 . ?
O5 Na1 H13A 139(5) . . ?
O14 Na1 H13B 144(5) . . ?
O13 Na1 H13B 19.6(6) . . ?
O6 Na1 H13B 77(4) . . ?
O11 Na1 H13B 113(5) 5_666 . ?
O12 Na1 H13B 101(3) 5_666 . ?
O5 Na1 H13B 110.1(15) . . ?
H13A Na1 H13B 32.3(5) . . ?
O14 Na1 H14A 19.3(6) . . ?
O13 Na1 H14A 141(3) . . ?
O6 Na1 H14A 70.2(17) . . ?
O11 Na1 H14A 104(3) 5_666 . ?
O12 Na1 H14A 105.5(11) 5_666 . ?
O5 Na1 H14A 75.7(18) . . ?
H13A Na1 H14A 121(3) . . ?
H13B Na1 H14A 140(6) . . ?
O14 Na1 H14B 19.3(6) . . ?
O13 Na1 H14B 115.8(10) . . ?
O6 Na1 H14B 86(3) . . ?
O11 Na1 H14B 118(2) 5_666 . ?
O12 Na1 H14B 84(3) 5_666 . ?
O5 Na1 H14B 107.8(15) . . ?
H13A Na1 H14B 96.4(15) . . ?
H13B Na1 H14B 126(5) . . ?
H14A Na1 H14B 32.2(5) . . ?
O9 Na2 O3 174.8(7) . 6_657 ?
O9 Na2 O8 72.8(5) . . ?
O3 Na2 O8 104.5(5) 6_657 . ?
O9 Na2 O2 108.9(6) . 6_657 ?
O3 Na2 O2 73.7(5) 6_657 6_657 ?
O8 Na2 O2 178.2(6) . 6_657 ?
O9 Na2 O7 109.9(6) . 6_557 ?
O3 Na2 O7 74.7(5) 6_657 6_557 ?
O8 Na2 O7 96.4(5) . 6_557 ?
O2 Na2 O7 83.5(5) 6_657 6_557 ?
N3 Pd1 N5 90.2(5) . . ?
N3 Pd1 N7 178.0(5) . . ?
N5 Pd1 N7 90.3(4) . . ?
N3 Pd1 N1 88.8(5) . . ?
N5 Pd1 N1 178.6(5) . . ?
N7 Pd1 N1 90.6(4) . . ?

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
O3 C1 C2 C3 -176.8(17) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
O3 C1 C2 N2 5(3) . . . . ?
N1 C1 C2 N2 -176.8(13) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
N2 C2 C3 C4 176.7(14) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 Cl1 177.0(13) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
Cl1 C4 C5 N1 -176.6(12) . . . . ?
O6 C6 C7 C8 177.0(15) . . . . ?
N3 C6 C7 C8 3(2) . . . . ?
O6 C6 C7 N4 -2(2) . . . . ?
N3 C6 C7 N4 -175.9(13) . . . . ?
N4 C7 C8 C9 -178.3(15) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
C7 C8 C9 C10 -6(3) . . . . ?
C7 C8 C9 Cl3 178.8(13) . . . . ?
C8 C9 C10 N3 3(3) . . . . ?
Cl3 C9 C10 N3 178.5(12) . . . . ?
O9 C11 C12 C13 179.2(15) . . . . ?
N5 C11 C12 C13 1(2) . . . . ?
O9 C11 C12 N6 2(2) . . . . ?
N5 C11 C12 N6 -176.3(13) . . . . ?
N6 C12 C13 C14 176.5(14) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C12 C13 C14 Cl2 -179.0(12) . . . . ?
C13 C14 C15 N5 0(2) . . . . ?
Cl2 C14 C15 N5 179.3(12) . . . . ?
O12 C16 C17 C18 -177.3(15) . . . . ?
N7 C16 C17 C18 5(2) . . . . ?
O12 C16 C17 N8 3(2) . . . . ?
N7 C16 C17 N8 -175.0(13) . . . . ?
C16 C17 C18 C19 -3(2) . . . . ?
N8 C17 C18 C19 176.9(14) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 Cl4 -179.8(12) . . . . ?
C18 C19 C20 N7 -1(2) . . . . ?
Cl4 C19 C20 N7 179.9(11) . . . . ?
C4 C5 N1 C1 1(2) . . . . ?
C4 C5 N1 Pd1 177.7(11) . . . . ?
O3 C1 N1 C5 177.4(14) . . . . ?
C2 C1 N1 C5 -1(2) . . . . ?
O3 C1 N1 Pd1 0.6(18) . . . . ?
C2 C1 N1 Pd1 -178.1(10) . . . . ?
C3 C2 N2 O2 -177.0(15) . . . . ?
C1 C2 N2 O2 2(2) . . . . ?
C3 C2 N2 O1 1(2) . . . . ?
C1 C2 N2 O1 179.1(17) . . . . ?
C9 C10 N3 C6 3(2) . . . . ?
C9 C10 N3 Pd1 -177.7(12) . . . . ?
O6 C6 N3 C10 179.4(14) . . . . ?
C7 C6 N3 C10 -6.0(19) . . . . ?
O6 C6 N3 Pd1 0.5(17) . . . . ?
C7 C6 N3 Pd1 175.1(9) . . . . ?
C8 C7 N4 O5 163.4(16) . . . . ?
C6 C7 N4 O5 -18(2) . . . . ?
C8 C7 N4 O4 -15(2) . . . . ?
C6 C7 N4 O4 163.5(14) . . . . ?
C14 C15 N5 C11 0(2) . . . . ?
C14 C15 N5 Pd1 -179.9(11) . . . . ?
O9 C11 N5 C15 -179.0(14) . . . . ?
C12 C11 N5 C15 -0.3(19) . . . . ?
O9 C11 N5 Pd1 0.7(17) . . . . ?
C12 C11 N5 Pd1 179.4(9) . . . . ?
C13 C12 N6 O8 172.3(15) . . . . ?
C11 C12 N6 O8 -11(2) . . . . ?
C13 C12 N6 O7 -5(2) . . . . ?
C11 C12 N6 O7 172.3(14) . . . . ?
C19 C20 N7 C16 3(2) . . . . ?
C19 C20 N7 Pd1 -174.3(11) . . . . ?
O12 C16 N7 C20 177.2(13) . . . . ?
C17 C16 N7 C20 -5(2) . . . . ?
O12 C16 N7 Pd1 -5.5(17) . . . . ?
C17 C16 N7 Pd1 172.4(10) . . . . ?
C18 C17 N8 O11 175.4(16) . . . . ?
C16 C17 N8 O11 -5(2) . . . . ?
C18 C17 N8 O10 -6(2) . . . . ?
C16 C17 N8 O10 173.8(14) . . . . ?
O1 N2 O2 Na2 -160.1(16) . . . 6_557 ?
C2 N2 O2 Na2 17(2) . . . 6_557 ?
N1 C1 O3 Na2 152.1(11) . . . 6_557 ?
C2 C1 O3 Na2 -29(2) . . . 6_557 ?
O4 N4 O5 Na1 -152.8(13) . . . . ?
C7 N4 O5 Na1 28(3) . . . . ?
N3 C6 O6 Na1 -170.7(11) . . . . ?
C7 C6 O6 Na1 15(3) . . . . ?
O8 N6 O7 Na2 50.5(18) . . . 6_657 ?
C12 N6 O7 Na2 -132.5(12) . . . 6_657 ?
O7 N6 O8 Na2 -146.4(14) . . . . ?
C12 N6 O8 Na2 37(2) . . . . ?
N5 C11 O9 Na2 158.5(11) . . . . ?
C12 C11 O9 Na2 -20(2) . . . . ?
O10 N8 O11 Na1 172.5(14) . . . 5_666 ?
C17 N8 O11 Na1 -9(3) . . . 5_666 ?
N7 C16 O12 Na1 -170.7(9) . . . 5_666 ?
C17 C16 O12 Na1 12(2) . . . 5_666 ?

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
C10 H10 O3 0.93 2.64 3.30(2) 128.0 . yes
O13 H13A O14 0.91(2) 2.19(7) 2.92(3) 137(9) 5_666 yes
O13 H13B Cl2 0.90(2) 2.80(2) 3.50(3) 135(3) . yes
O14 H14A N8 0.90(2) 2.69(4) 3.50(2) 151(7) 8_655 yes
O14 H14A O10 0.90(2) 1.98(3) 2.874(19) 173(6) 8_655 yes
O14 H14B O13 0.90(2) 2.03(4) 2.92(3) 175(6) 5_666 yes

_refine_diff_density_max         2.229
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.198


# start Validation Reply Form
_vrf_PLAT213_DMAJ241             
;
PROBLEM: Atom O1              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This is due to the presence of a minor disorder which could not
 be modeled.
;
_vrf_PLAT342_DMAJ241             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02125 Ang.  
RESPONSE:  This is due to the presence of a minor disorder which could 
not be modeled
;
_vrf_PLAT416_DMAJ241             
;
PROBLEM: Short Intra D-H..H-D       H13A     ..H14B     .       1.34 Ang.  
RESPONSE:Restraints applied to water hydrogen may not be suitable.
;
_vrf_PLAT972_DMAJ241             
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From Pd1            -3.12 eA-3  
RESPONSE: This could be due to the presence of a minor disorder which could 
not be modeled
;
# end Validation Reply Form



