# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2375962'
loop_
_audit_author_name
_audit_author_address
'Shivendra Kumar Pandey'
;Banaras Hindu Univeristy, Varanasi, India
India
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2024-11-19 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         'C16 H22 N6 S2'
_chemical_formula_sum            'C16 H22 N6 S2'
_chemical_formula_weight         362.51

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.7076(14)
_cell_length_b                   11.1525(16)
_cell_length_c                   8.4121(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.131(13)
_cell_angle_gamma                90
_cell_volume                     908.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1016
_cell_measurement_theta_min      6.1350
_cell_measurement_theta_max      71.3970

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.737
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            3087
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.567
_diffrn_reflns_theta_max         72.005
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             1709
_reflns_number_gt                1256
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1709
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.3020
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
S1 S -0.05783(10) 0.55606(10) 0.26307(14) 0.0594(6) Uani 1 1 d . . . . .
N2 N 0.1959(3) 0.4750(3) 0.3205(4) 0.0501(9) Uani 1 1 d . . . . .
H2 H 0.155079 0.435066 0.390920 0.060 Uiso 1 1 calc R U . . .
N1 N 0.4086(3) 0.5149(3) 0.2190(4) 0.0498(8) Uani 1 1 d . . . . .
N3 N 0.1707(3) 0.6214(3) 0.1283(4) 0.0528(9) Uani 1 1 d . . . . .
H3 H 0.258504 0.615602 0.122395 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3935(3) 0.3549(3) 0.4094(4) 0.0433(9) Uani 1 1 d . . . . .
C6 C 0.3359(4) 0.4494(3) 0.3147(4) 0.0417(9) Uani 1 1 d . . . . .
C7 C 0.1120(4) 0.5535(3) 0.2323(5) 0.0480(10) Uani 1 1 d . . . . .
C3 C 0.5324(4) 0.3340(3) 0.4008(5) 0.0514(10) Uani 1 1 d . . . . .
H3A H 0.575077 0.273549 0.462460 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5432(4) 0.4892(4) 0.2140(5) 0.0539(10) Uani 1 1 d . . . . .
H1 H 0.594318 0.534155 0.146074 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6095(4) 0.4017(4) 0.3019(6) 0.0578(11) Uani 1 1 d . . . . .
H2A H 0.703411 0.387734 0.295763 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3066(4) 0.2790(4) 0.5115(5) 0.0568(11) Uani 1 1 d . . . . .
H5A H 0.267944 0.328599 0.590300 0.085 Uiso 1 1 calc R U . . .
H5B H 0.363158 0.217953 0.563555 0.085 Uiso 1 1 calc R U . . .
H5C H 0.233488 0.242185 0.445901 0.085 Uiso 1 1 calc R U . . .
C8 C 0.0946(5) 0.7059(4) 0.0227(6) 0.0649(12) Uani 1 1 d . . . . .
H8A H 0.155457 0.738926 -0.051006 0.097 Uiso 1 1 calc R U . . .
H8B H 0.058505 0.769278 0.084662 0.097 Uiso 1 1 calc R U . . .
H8C H 0.019807 0.664944 -0.035229 0.097 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
S1 C7 1.687(4) . ?
N2 C7 1.377(5) . ?
N2 C6 1.393(5) . ?
N2 H2 0.8600 . ?
N1 C6 1.327(5) . ?
N1 C1 1.341(5) . ?
N3 C7 1.317(6) . ?
N3 C8 1.459(5) . ?
N3 H3 0.8600 . ?
C4 C3 1.375(5) . ?
C4 C6 1.412(5) . ?
C4 C5 1.506(5) . ?
C3 C2 1.382(6) . ?
C3 H3A 0.9300 . ?
C1 C2 1.359(6) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
C7 N2 C6 130.7(4) . . ?
C7 N2 H2 114.6 . . ?
C6 N2 H2 114.6 . . ?
C6 N1 C1 117.6(3) . . ?
C7 N3 C8 123.5(4) . . ?
C7 N3 H3 118.3 . . ?
C8 N3 H3 118.3 . . ?
C3 C4 C6 116.5(3) . . ?
C3 C4 C5 121.8(3) . . ?
C6 C4 C5 121.7(3) . . ?
N1 C6 N2 118.1(3) . . ?
N1 C6 C4 123.1(4) . . ?
N2 C6 C4 118.7(3) . . ?
N3 C7 N2 117.1(4) . . ?
N3 C7 S1 124.5(3) . . ?
N2 C7 S1 118.3(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C1 N1 C6 N2 -179.8(4) . . . . ?
C1 N1 C6 C4 -0.4(5) . . . . ?
C7 N2 C6 N1 5.8(6) . . . . ?
C7 N2 C6 C4 -173.6(4) . . . . ?
C3 C4 C6 N1 1.3(5) . . . . ?
C5 C4 C6 N1 -177.4(4) . . . . ?
C3 C4 C6 N2 -179.3(3) . . . . ?
C5 C4 C6 N2 2.0(5) . . . . ?
C8 N3 C7 N2 177.9(4) . . . . ?
C8 N3 C7 S1 -1.7(6) . . . . ?
C6 N2 C7 N3 -3.4(6) . . . . ?
C6 N2 C7 S1 176.2(3) . . . . ?
C6 C4 C3 C2 -1.1(6) . . . . ?
C5 C4 C3 C2 177.6(4) . . . . ?
C6 N1 C1 C2 -0.8(6) . . . . ?
N1 C1 C2 C3 0.9(7) . . . . ?
C4 C3 C2 C1 0.1(6) . . . . ?

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
N3 H3 N1 0.86 1.97 2.660(5) 136.6 . yes
C2 H2A S1 0.93 3.01 3.695(4) 131.7 1_655 yes

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2375963'
loop_
_audit_author_name
_audit_author_address
'Shivendra Kumar Pandey'
;Banaras Hindu University, Varansi, India
India
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2024-11-19 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         'C16 H20 Cl2 N6 Pd2 S2'
_chemical_formula_sum            'C16 H20 Cl2 N6 Pd2 S2'
_chemical_formula_weight         644.20

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'
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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.3040(2)
_cell_length_b                   11.1576(2)
_cell_length_c                   19.3304(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.071(2)
_cell_angle_gamma                90
_cell_volume                     2181.02(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7220
_cell_measurement_theta_min      4.3590
_cell_measurement_theta_max      71.8290

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    17.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13844
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.372
_diffrn_reflns_theta_max         72.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4239
_reflns_number_gt                3698
_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)+(0.0369P)²+0.2835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4239
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Pd2 Pd 0.58392(2) 0.62937(2) 0.46538(2) 0.03224(8) Uani 1 1 d . . . . .
Pd1 Pd 0.27521(2) 0.73465(2) 0.41776(2) 0.03396(8) Uani 1 1 d . . . . .
S1 S 0.40864(7) 0.67210(7) 0.51917(4) 0.03376(17) Uani 1 1 d . . . . .
S2 S 0.42600(8) 0.62993(7) 0.36569(4) 0.03452(17) Uani 1 1 d . . . . .
Cl2 Cl 0.73256(8) 0.62604(9) 0.57319(5) 0.0472(2) Uani 1 1 d . . . . .
Cl1 Cl 0.14605(9) 0.80798(11) 0.31402(5) 0.0564(2) Uani 1 1 d . . . . .
N4 N 0.7268(3) 0.5935(3) 0.40676(15) 0.0370(6) Uani 1 1 d . . . . .
N1 N 0.1521(3) 0.8088(3) 0.47877(17) 0.0408(7) Uani 1 1 d . . . . .
N5 N 0.6321(3) 0.7229(3) 0.31036(16) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.3313(3) 0.8881(3) 0.56367(17) 0.0436(7) Uani 1 1 d . . . . .
N6 N 0.4287(3) 0.8046(3) 0.27298(17) 0.0481(7) Uani 1 1 d . . . . .
H6 H 0.347121 0.809320 0.276958 0.058 Uiso 1 1 calc R U . . .
N3 N 0.5524(3) 0.8622(3) 0.57222(18) 0.0450(7) Uani 1 1 d . . . . .
H3 H 0.616432 0.816581 0.566003 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7251(3) 0.6425(3) 0.34231(18) 0.0379(7) Uani 1 1 d . . . . .
C15 C 0.5083(4) 0.7283(3) 0.31384(18) 0.0381(7) Uani 1 1 d . . . . .
C6 C 0.1994(4) 0.8611(3) 0.5418(2) 0.0396(7) Uani 1 1 d . . . . .
C7 C 0.4289(3) 0.8228(3) 0.55409(18) 0.0372(7) Uani 1 1 d . . . . .
C1 C 0.0202(4) 0.7936(4) 0.4572(2) 0.0484(9) Uani 1 1 d . . . . .
H1 H -0.011302 0.758474 0.413634 0.058 Uiso 1 1 calc R U . . .
C2 C -0.0680(4) 0.8287(4) 0.4979(3) 0.0546(10) Uani 1 1 d . . . . .
H2 H -0.158357 0.817785 0.482192 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8274(4) 0.6154(4) 0.3050(2) 0.0487(9) Uani 1 1 d . . . . .
C4 C 0.1120(4) 0.8986(4) 0.5859(2) 0.0509(9) Uani 1 1 d . . . . .
C3 C -0.0209(4) 0.8806(4) 0.5626(3) 0.0567(11) Uani 1 1 d . . . . .
H3A H -0.080116 0.903763 0.590872 0.068 Uiso 1 1 calc R U . . .
C9 C 0.8229(3) 0.5130(3) 0.4330(2) 0.0431(8) Uani 1 1 d . . . . .
H9 H 0.822634 0.479387 0.477044 0.052 Uiso 1 1 calc R U . . .
C10 C 0.9192(4) 0.4796(4) 0.3977(3) 0.0547(10) Uani 1 1 d . . . . .
H10 H 0.982075 0.422678 0.416561 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9216(4) 0.5320(5) 0.3336(2) 0.0572(11) Uani 1 1 d . . . . .
H11 H 0.987522 0.511017 0.309067 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4760(5) 0.8802(5) 0.2219(3) 0.0681(13) Uani 1 1 d . . . . .
H16A H 0.401880 0.914267 0.190276 0.102 Uiso 1 1 calc R U . . .
H16B H 0.527453 0.832916 0.195584 0.102 Uiso 1 1 calc R U . . .
H16C H 0.529809 0.943265 0.246011 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8310(4) 0.6773(6) 0.2365(2) 0.0725(15) Uani 1 1 d . . . . .
H13A H 0.758004 0.650550 0.201304 0.109 Uiso 1 1 calc R U . . .
H13B H 0.912512 0.658736 0.221780 0.109 Uiso 1 1 calc R U . . .
H13C H 0.824763 0.762401 0.242624 0.109 Uiso 1 1 calc R U . . .
C8 C 0.5816(5) 0.9803(4) 0.6022(3) 0.0657(13) Uani 1 1 d . . . . .
H8A H 0.532119 1.039273 0.571906 0.099 Uiso 1 1 calc R U . . .
H8B H 0.674451 0.996305 0.606920 0.099 Uiso 1 1 calc R U . . .
H8C H 0.557671 0.983742 0.647809 0.099 Uiso 1 1 calc R U . . .
C5 C 0.1666(5) 0.9565(6) 0.6553(3) 0.0755(15) Uani 1 1 d . . . . .
H5A H 0.205047 0.896317 0.688524 0.113 Uiso 1 1 calc R U . . .
H5B H 0.096686 0.996442 0.672567 0.113 Uiso 1 1 calc R U . . .
H5C H 0.233116 1.013716 0.649331 0.113 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
Pd2 N4 2.062(3) . ?
Pd2 S2 2.2710(8) . ?
Pd2 S1 2.3003(8) . ?
Pd2 Cl2 2.3375(9) . ?
Pd1 N1 2.063(3) . ?
Pd1 S1 2.2771(8) . ?
Pd1 S2 2.3223(8) . ?
Pd1 Cl1 2.3316(10) . ?
S1 C7 1.809(4) . ?
S2 C15 1.804(4) . ?
N4 C14 1.358(5) . ?
N4 C9 1.361(5) . ?
N1 C1 1.353(5) . ?
N1 C6 1.355(5) . ?
N5 C15 1.292(5) . ?
N5 C14 1.370(5) . ?
N2 C7 1.284(5) . ?
N2 C6 1.378(5) . ?
N6 C15 1.331(5) . ?
N6 C16 1.452(5) . ?
N6 H6 0.8600 . ?
N3 C7 1.328(5) . ?
N3 C8 1.448(5) . ?
N3 H3 0.8600 . ?
C14 C12 1.419(5) . ?
C6 C4 1.416(5) . ?
C1 C2 1.369(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9300 . ?
C12 C11 1.380(7) . ?
C12 C13 1.501(6) . ?
C4 C3 1.371(6) . ?
C4 C5 1.498(7) . ?
C3 H3A 0.9300 . ?
C9 C10 1.360(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
N4 Pd2 S2 90.29(8) . . ?
N4 Pd2 S1 173.69(8) . . ?
S2 Pd2 S1 83.46(3) . . ?
N4 Pd2 Cl2 94.14(8) . . ?
S2 Pd2 Cl2 175.28(3) . . ?
S1 Pd2 Cl2 92.14(3) . . ?
N1 Pd1 S1 88.08(9) . . ?
N1 Pd1 S2 170.12(9) . . ?
S1 Pd1 S2 82.83(3) . . ?
N1 Pd1 Cl1 92.24(9) . . ?
S1 Pd1 Cl1 176.83(4) . . ?
S2 Pd1 Cl1 97.05(3) . . ?
C7 S1 Pd1 92.51(11) . . ?
C7 S1 Pd2 108.47(11) . . ?
Pd1 S1 Pd2 94.08(3) . . ?
C15 S2 Pd2 97.85(12) . . ?
C15 S2 Pd1 111.07(12) . . ?
Pd2 S2 Pd1 93.65(3) . . ?
C14 N4 C9 119.2(3) . . ?
C14 N4 Pd2 122.8(2) . . ?
C9 N4 Pd2 117.9(3) . . ?
C1 N1 C6 119.8(3) . . ?
C1 N1 Pd1 117.7(3) . . ?
C6 N1 Pd1 122.2(2) . . ?
C15 N5 C14 128.3(3) . . ?
C7 N2 C6 125.9(3) . . ?
C15 N6 C16 121.7(4) . . ?
C15 N6 H6 119.1 . . ?
C16 N6 H6 119.1 . . ?
C7 N3 C8 121.5(3) . . ?
C7 N3 H3 119.3 . . ?
C8 N3 H3 119.3 . . ?
N4 C14 N5 124.2(3) . . ?
N4 C14 C12 120.0(3) . . ?
N5 C14 C12 115.7(3) . . ?
N5 C15 N6 120.1(3) . . ?
N5 C15 S2 125.0(3) . . ?
N6 C15 S2 114.6(3) . . ?
N1 C6 N2 122.2(3) . . ?
N1 C6 C4 120.6(3) . . ?
N2 C6 C4 117.1(3) . . ?
N2 C7 N3 120.7(3) . . ?
N2 C7 S1 122.9(3) . . ?
N3 C7 S1 116.3(3) . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C11 C12 C14 118.3(4) . . ?
C11 C12 C13 121.9(4) . . ?
C14 C12 C13 119.8(4) . . ?
C3 C4 C6 118.0(4) . . ?
C3 C4 C5 122.5(4) . . ?
C6 C4 C5 119.5(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C10 C9 N4 122.8(4) . . ?
C10 C9 H9 118.6 . . ?
N4 C9 H9 118.6 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 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
C9 N4 C14 N5 179.0(3) . . . . ?
Pd2 N4 C14 N5 2.1(5) . . . . ?
C9 N4 C14 C12 -3.9(5) . . . . ?
Pd2 N4 C14 C12 179.2(3) . . . . ?
C15 N5 C14 N4 -34.0(6) . . . . ?
C15 N5 C14 C12 148.8(4) . . . . ?
C14 N5 C15 N6 -172.5(4) . . . . ?
C14 N5 C15 S2 1.9(6) . . . . ?
C16 N6 C15 N5 2.3(6) . . . . ?
C16 N6 C15 S2 -172.6(3) . . . . ?
Pd2 S2 C15 N5 43.5(3) . . . . ?
Pd1 S2 C15 N5 140.5(3) . . . . ?
Pd2 S2 C15 N6 -141.8(3) . . . . ?
Pd1 S2 C15 N6 -44.8(3) . . . . ?
C1 N1 C6 N2 -174.3(3) . . . . ?
Pd1 N1 C6 N2 12.1(5) . . . . ?
C1 N1 C6 C4 1.0(6) . . . . ?
Pd1 N1 C6 C4 -172.7(3) . . . . ?
C7 N2 C6 N1 -39.3(6) . . . . ?
C7 N2 C6 C4 145.3(4) . . . . ?
C6 N2 C7 N3 174.4(4) . . . . ?
C6 N2 C7 S1 -8.2(5) . . . . ?
C8 N3 C7 N2 -1.0(6) . . . . ?
C8 N3 C7 S1 -178.6(3) . . . . ?
Pd1 S1 C7 N2 58.8(3) . . . . ?
Pd2 S1 C7 N2 154.0(3) . . . . ?
Pd1 S1 C7 N3 -123.6(3) . . . . ?
Pd2 S1 C7 N3 -28.5(3) . . . . ?
C6 N1 C1 C2 -0.7(6) . . . . ?
Pd1 N1 C1 C2 173.1(3) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N4 C14 C12 C11 4.7(5) . . . . ?
N5 C14 C12 C11 -177.9(4) . . . . ?
N4 C14 C12 C13 -175.1(4) . . . . ?
N5 C14 C12 C13 2.3(5) . . . . ?
N1 C6 C4 C3 -0.3(6) . . . . ?
N2 C6 C4 C3 175.2(4) . . . . ?
N1 C6 C4 C5 -179.9(4) . . . . ?
N2 C6 C4 C5 -4.4(6) . . . . ?
C6 C4 C3 C2 -0.6(7) . . . . ?
C5 C4 C3 C2 179.0(5) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C14 N4 C9 C10 0.6(5) . . . . ?
Pd2 N4 C9 C10 177.7(3) . . . . ?
N4 C9 C10 C11 1.8(6) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C14 C12 C11 C10 -2.3(6) . . . . ?
C13 C12 C11 C10 177.5(5) . . . . ?

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
N6 H6 Cl1 0.86 2.32 3.162(3) 166.8 . yes
N3 H3 Cl2 0.86 2.43 3.221(3) 153.2 . yes
C1 H1 Cl1 0.93 2.80 3.279(4) 113.1 . yes
C9 H9 S1 0.93 2.93 3.414(4) 113.6 3_666 yes
C9 H9 Cl2 0.93 2.77 3.281(4) 115.8 . yes
C10 H10 Cl2 0.93 2.96 3.716(4) 139.5 3_766 yes

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2375964'
loop_
_audit_author_name
_audit_author_address
'Shivendra Kumar Pandey'
;Banaras Hindu University, Varanasi
India
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2024-11-19 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         'C16 H20 N6 Pd S2'
_chemical_formula_sum            'C16 H20 N6 Pd S2'
_chemical_formula_weight         466.90

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.81670(10)
_cell_length_b                   7.82050(10)
_cell_length_c                   13.44440(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.0920(10)
_cell_angle_gamma                90
_cell_volume                     921.770(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      3.2930
_cell_measurement_theta_max      67.7690

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9824
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         25.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.868
_reflns_number_total             2909
_reflns_number_gt                2906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     0.714
_reflns_Friedel_fraction_full    0.718

_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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)+(0.0887P)²+0.9623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.15(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2909
_refine_ls_number_parameters     230
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.19531(4) 0.38259(7) 0.72825(3) 0.00811(19) Uani 1 1 d . . . . .
S1 S 0.0912(2) 0.1754(2) 0.81663(12) 0.0134(4) Uani 1 1 d . . . . .
S2 S 0.03744(18) 0.2968(3) 0.59366(12) 0.0129(4) Uani 1 1 d . . . . .
N5 N 0.2688(7) 0.4257(8) 0.4899(4) 0.0154(15) Uani 1 1 d . . . . .
N2 N 0.1877(6) 0.3817(12) 0.9799(4) 0.0143(11) Uani 1 1 d . . . . .
N1 N 0.3524(7) 0.4366(8) 0.8505(4) 0.0130(13) Uani 1 1 d . . . . .
C15 C 0.1652(8) 0.3099(11) 0.5007(5) 0.0151(15) Uani 1 1 d . . . . .
C12 C 0.3382(8) 0.7179(11) 0.4948(5) 0.0167(16) Uani 1 1 d . . . . .
C10 C 0.3191(7) 0.8835(15) 0.6443(5) 0.0180(14) Uani 1 1 d . . . . .
H10 H 0.323574 0.987522 0.677931 0.022 Uiso 1 1 calc R U . . .
N3 N -0.0147(8) 0.2062(9) 0.9892(5) 0.0180(14) Uani 1 1 d . . . . .
H3 H -0.084779 0.142726 0.959123 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3528(7) 0.8717(14) 0.5449(5) 0.0191(15) Uani 1 1 d . . . . .
H11 H 0.385275 0.968219 0.512712 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4384(8) 0.4800(11) 1.0248(5) 0.0177(16) Uani 1 1 d . . . . .
C1 C 0.4953(8) 0.4724(11) 0.8294(5) 0.0173(15) Uani 1 1 d . . . . .
H1 H 0.513737 0.473659 0.762562 0.021 Uiso 1 1 calc R U . . .
C8 C -0.0193(9) 0.2418(12) 1.0955(6) 0.0221(18) Uani 1 1 d . . . . .
H8A H -0.088651 0.334428 1.103153 0.033 Uiso 1 1 calc R U . . .
H8B H 0.080779 0.272753 1.125092 0.033 Uiso 1 1 calc R U . . .
H8C H -0.053258 0.141763 1.128062 0.033 Uiso 1 1 calc R U . . .
N4 N 0.2667(7) 0.5811(9) 0.6434(4) 0.0143(13) Uani 1 1 d . . . . .
N6 N 0.1462(7) 0.1854(10) 0.4324(4) 0.0184(14) Uani 1 1 d . . . . .
H6 H 0.084515 0.103146 0.441536 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5831(9) 0.5149(11) 1.0000(6) 0.0213(17) Uani 1 1 d . . . . .
H3A H 0.660457 0.543824 1.049693 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3238(8) 0.4316(9) 0.9483(5) 0.0147(16) Uani 1 1 d . . . . .
C9 C 0.2792(9) 0.7361(10) 0.6900(6) 0.0163(15) Uani 1 1 d . . . . .
H9 H 0.259508 0.742081 0.756466 0.020 Uiso 1 1 calc R U . . .
C14 C 0.2879(8) 0.5730(10) 0.5448(5) 0.0134(15) Uani 1 1 d . . . . .
C5 C 0.4042(10) 0.4904(12) 1.1314(5) 0.0237(18) Uani 1 1 d . . . . .
H5A H 0.388286 0.377419 1.156104 0.036 Uiso 1 1 calc R U . . .
H5B H 0.313978 0.557730 1.135197 0.036 Uiso 1 1 calc R U . . .
H5C H 0.488542 0.542834 1.171095 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6135(9) 0.5067(12) 0.8993(6) 0.0218(17) Uani 1 1 d . . . . .
H2 H 0.711429 0.524151 0.881514 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2254(10) 0.1839(13) 0.3437(6) 0.0261(18) Uani 1 1 d . . . . .
H16A H 0.188121 0.091081 0.301215 0.039 Uiso 1 1 calc R U . . .
H16B H 0.332709 0.169498 0.362526 0.039 Uiso 1 1 calc R U . . .
H16C H 0.207864 0.290049 0.308543 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3663(9) 0.7063(12) 0.3859(5) 0.0214(17) Uani 1 1 d . . . . .
H13A H 0.270613 0.711497 0.344551 0.032 Uiso 1 1 calc R U . . .
H13B H 0.416192 0.600096 0.374320 0.032 Uiso 1 1 calc R U . . .
H13C H 0.429737 0.799740 0.369593 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0948(8) 0.2685(10) 0.9360(5) 0.0132(15) 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 N4 2.064(7) . ?
Pd1 N1 2.077(6) . ?
Pd1 S1 2.2610(18) . ?
Pd1 S2 2.2642(17) . ?
S1 C7 1.759(7) . ?
S2 C15 1.771(8) . ?
N5 C15 1.305(10) . ?
N5 C14 1.370(10) . ?
N2 C7 1.304(11) . ?
N2 C6 1.371(9) . ?
N1 C1 1.350(9) . ?
N1 C6 1.366(9) . ?
C15 N6 1.337(10) . ?
C12 C11 1.378(14) . ?
C12 C14 1.413(11) . ?
C12 C13 1.514(10) . ?
C10 C9 1.369(13) . ?
C10 C11 1.402(9) . ?
C10 H10 0.9300 . ?
N3 C7 1.352(10) . ?
N3 C8 1.460(10) . ?
N3 H3 0.8600 . ?
C11 H11 0.9300 . ?
C4 C3 1.380(10) . ?
C4 C6 1.414(10) . ?
C4 C5 1.497(10) . ?
C1 C2 1.355(11) . ?
C1 H1 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N4 C14 1.359(9) . ?
N4 C9 1.363(10) . ?
N6 C16 1.443(9) . ?
N6 H6 0.8600 . ?
C3 C2 1.409(11) . ?
C3 H3A 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 H2 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
N4 Pd1 N1 93.9(2) . . ?
N4 Pd1 S1 173.82(18) . . ?
N1 Pd1 S1 90.22(17) . . ?
N4 Pd1 S2 88.78(18) . . ?
N1 Pd1 S2 173.86(18) . . ?
S1 Pd1 S2 87.61(6) . . ?
C7 S1 Pd1 102.3(3) . . ?
C15 S2 Pd1 99.4(2) . . ?
C15 N5 C14 124.8(6) . . ?
C7 N2 C6 125.5(6) . . ?
C1 N1 C6 118.7(6) . . ?
C1 N1 Pd1 115.8(5) . . ?
C6 N1 Pd1 125.5(5) . . ?
N5 C15 N6 117.8(7) . . ?
N5 C15 S2 128.6(6) . . ?
N6 C15 S2 113.6(6) . . ?
C11 C12 C14 119.0(6) . . ?
C11 C12 C13 120.6(7) . . ?
C14 C12 C13 120.3(7) . . ?
C9 C10 C11 117.6(9) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C7 N3 C8 123.0(7) . . ?
C7 N3 H3 118.5 . . ?
C8 N3 H3 118.5 . . ?
C12 C11 C10 120.3(9) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C3 C4 C6 119.0(7) . . ?
C3 C4 C5 120.3(7) . . ?
C6 C4 C5 120.6(7) . . ?
N1 C1 C2 124.2(7) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 N4 C9 118.4(7) . . ?
C14 N4 Pd1 125.8(5) . . ?
C9 N4 Pd1 115.4(5) . . ?
C15 N6 C16 122.5(7) . . ?
C15 N6 H6 118.7 . . ?
C16 N6 H6 118.7 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
N1 C6 N2 124.3(6) . . ?
N1 C6 C4 120.1(6) . . ?
N2 C6 C4 115.6(6) . . ?
N4 C9 C10 123.7(7) . . ?
N4 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
N4 C14 N5 122.9(7) . . ?
N4 C14 C12 120.6(7) . . ?
N5 C14 C12 116.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C7 N3 117.0(6) . . ?
N2 C7 S1 130.1(5) . . ?
N3 C7 S1 112.9(6) . . ?

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
C14 N5 C15 N6 170.5(7) . . . . ?
C14 N5 C15 S2 -7.1(11) . . . . ?
Pd1 S2 C15 N5 -39.4(7) . . . . ?
Pd1 S2 C15 N6 142.9(5) . . . . ?
C14 C12 C11 C10 0.4(11) . . . . ?
C13 C12 C11 C10 176.7(7) . . . . ?
C9 C10 C11 C12 3.2(10) . . . . ?
C6 N1 C1 C2 -1.0(12) . . . . ?
Pd1 N1 C1 C2 -178.4(7) . . . . ?
N5 C15 N6 C16 -5.7(12) . . . . ?
S2 C15 N6 C16 172.3(6) . . . . ?
C6 C4 C3 C2 1.8(13) . . . . ?
C5 C4 C3 C2 -179.3(8) . . . . ?
C1 N1 C6 N2 -173.8(8) . . . . ?
Pd1 N1 C6 N2 3.3(11) . . . . ?
C1 N1 C6 C4 6.3(11) . . . . ?
Pd1 N1 C6 C4 -176.7(5) . . . . ?
C7 N2 C6 N1 31.6(13) . . . . ?
C7 N2 C6 C4 -148.4(8) . . . . ?
C3 C4 C6 N1 -6.6(12) . . . . ?
C5 C4 C6 N1 174.4(7) . . . . ?
C3 C4 C6 N2 173.4(8) . . . . ?
C5 C4 C6 N2 -5.5(12) . . . . ?
C14 N4 C9 C10 -3.2(11) . . . . ?
Pd1 N4 C9 C10 -177.4(6) . . . . ?
C11 C10 C9 N4 -1.9(11) . . . . ?
C9 N4 C14 N5 -175.9(7) . . . . ?
Pd1 N4 C14 N5 -2.5(10) . . . . ?
C9 N4 C14 C12 6.9(10) . . . . ?
Pd1 N4 C14 C12 -179.6(5) . . . . ?
C15 N5 C14 N4 36.1(11) . . . . ?
C15 N5 C14 C12 -146.6(7) . . . . ?
C11 C12 C14 N4 -5.6(11) . . . . ?
C13 C12 C14 N4 178.1(7) . . . . ?
C11 C12 C14 N5 177.1(6) . . . . ?
C13 C12 C14 N5 0.7(10) . . . . ?
N1 C1 C2 C3 -3.8(14) . . . . ?
C4 C3 C2 C1 3.2(13) . . . . ?
C6 N2 C7 N3 164.9(8) . . . . ?
C6 N2 C7 S1 -13.0(13) . . . . ?
C8 N3 C7 N2 -8.7(12) . . . . ?
C8 N3 C7 S1 169.5(6) . . . . ?
Pd1 S1 C7 N2 -28.5(8) . . . . ?
Pd1 S1 C7 N3 153.5(5) . . . . ?

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
N3 H3 N2 0.86 2.41 3.012(11) 127.3 2_547 yes
C1 H1 N4 0.93 2.70 3.157(9) 111.3 . yes
C8 H8A S1 0.96 2.88 3.668(9) 140.3 2_557 yes
C8 H8C N2 0.96 2.70 3.293(13) 120.6 2_547 yes
N6 H6 S2 0.86 2.65 3.444(7) 154.5 2_546 yes

_refine_diff_density_max         0.512
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.086



