# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_mo_GP_8MOBT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2322334'
loop_
_audit_author_name
_audit_author_address
'Ganesan Prabusankar'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@iith.ac.in
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 Cl N4 O Pd S, C3 H7 N O'
_chemical_formula_sum            'C15 H18 Cl N5 O2 Pd S'
_chemical_formula_weight         474.28
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.4878(8)
_cell_length_b                   11.0977(11)
_cell_length_c                   11.1379(11)
_cell_angle_alpha                111.827(3)
_cell_angle_beta                 109.312(3)
_cell_angle_gamma                93.968(3)
_cell_volume                     896.74(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5302
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.131
_cell_measurement_theta_min      2.244
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.7564
_exptl_crystal_description       block
_exptl_crystal_F_000             474.7124
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13634
_diffrn_reflns_theta_full        27.1372
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.9811
_diffrn_measured_fraction_theta_max 0.9811
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3110
_reflns_number_total             3900
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.1665
_refine_diff_density_min         -0.7508
_refine_diff_density_rms         0.1613
_refine_ls_d_res_high            0.7791
_refine_ls_d_res_low             10.0512
_refine_ls_goodness_of_fit_ref   1.0319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.0319
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0876
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C4(H4a), N4(H4), C2(H2), C13(H13)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pd1 Pd 0.43724(3) 0.35484(2) 0.22259(2) 0.03484(10) Uani 1.000000 .
Cl1 Cl 0.14914(10) 0.26566(9) 0.09727(10) 0.0531(2) Uani 1.000000 .
S1 S 0.49434(11) 0.17476(9) 0.08696(9) 0.0452(2) Uani 1.000000 .
O1 O 0.3886(3) 0.5259(2) 0.3477(2) 0.0433(5) Uani 1.000000 .
N1 N 0.6891(3) 0.4181(3) 0.3205(3) 0.0361(6) Uani 1.000000 .
N4 N 0.4483(3) 0.7393(3) 0.4954(3) 0.0389(6) Uani 1.000000 .
N2 N 0.7975(3) 0.3369(3) 0.2813(3) 0.0436(7) Uani 1.000000 .
N3 N 0.8096(4) 0.1399(3) 0.1214(3) 0.0530(8) Uani 1.000000 .
N5 N -0.1373(4) 0.5788(3) 0.1639(3) 0.0503(7) Uani 1.000000 .
O2 O 0.0870(3) 0.6834(3) 0.3720(3) 0.0661(8) Uani 1.000000 .
C2 C 0.7650(4) 0.5345(3) 0.4211(3) 0.0408(8) Uani 1.000000 .
C3 C 0.6858(4) 0.6409(3) 0.4763(3) 0.0385(7) Uani 1.000000 .
C4 C 0.7908(4) 0.7625(3) 0.5720(3) 0.0439(8) Uani 1.000000 .
C5 C 0.7299(4) 0.8751(3) 0.6311(3) 0.0448(8) Uani 1.000000 .
C6 C 0.8403(5) 1.0004(4) 0.7281(4) 0.0555(10) Uani 1.000000 .
C7 C 0.7739(6) 1.1061(4) 0.7800(4) 0.0657(11) Uani 1.000000 .
C8 C 0.5980(5) 1.0905(4) 0.7429(4) 0.0568(10) Uani 1.000000 .
C9 C 0.4831(5) 0.9715(4) 0.6492(3) 0.0471(8) Uani 1.000000 .
C10 C 0.5523(4) 0.8625(3) 0.5920(3) 0.0392(7) Uani 1.000000 .
C11 C 0.5027(4) 0.6304(3) 0.4357(3) 0.0381(7) Uani 1.000000 .
C12 C 0.2939(5) 0.9594(4) 0.6157(4) 0.0612(10) Uani 1.000000 .
C1 C 0.7165(4) 0.2252(3) 0.1737(4) 0.0406(8) Uani 1.000000 .
C14 C -0.2304(6) 0.6835(5) 0.1918(5) 0.0685(12) Uani 1.000000 .
C13 C 0.0131(5) 0.5891(4) 0.2571(4) 0.0522(9) Uani 1.000000 .
C15 C -0.2177(5) 0.4619(4) 0.0332(4) 0.0662(11) Uani 1.000000 .
H8 H 0.5556(5) 1.1637(4) 0.7830(4) 0.0681(12) Uiso 1.000000 R
H7 H 0.8459(6) 1.1892(4) 0.8404(4) 0.0788(14) Uiso 1.000000 R
H6 H 0.9582(5) 1.0099(4) 0.7561(4) 0.0666(12) Uiso 1.000000 R
H4a H 0.9085(4) 0.7705(3) 0.5989(3) 0.0527(10) Uiso 1.000000 R
H4 H 0.3396(3) 0.7320(3) 0.4717(3) 0.0467(7) Uiso 1.000000 R
H3a H 0.882(2) 0.129(2) 0.1895(5) 0.0636(9) Uiso 1.000000 GR
H3b H 0.7429(5) 0.0646(10) 0.060(2) 0.0636(9) Uiso 1.000000 GR
H2 H 0.8837(4) 0.5513(3) 0.4622(3) 0.0489(9) Uiso 1.000000 R
H12a H 0.2745(6) 1.0407(11) 0.674(2) 0.0918(16) Uiso 1.000000 GR
H12b H 0.2357(7) 0.943(3) 0.5192(9) 0.0918(16) Uiso 1.000000 GR
H12c H 0.2509(9) 0.8872(18) 0.632(3) 0.0918(16) Uiso 1.000000 GR
H14a H -0.3352(18) 0.6500(9) 0.196(3) 0.1028(18) Uiso 1.000000 GR
H14b H -0.1620(15) 0.7564(12) 0.2799(16) 0.1028(18) Uiso 1.000000 GR
H14c H -0.256(3) 0.714(2) 0.1185(17) 0.1028(18) Uiso 1.000000 GR
H13 H 0.0679(5) 0.5192(4) 0.2340(4) 0.0626(11) Uiso 1.000000 R
H15a H -0.317(2) 0.4147(15) 0.0335(12) 0.0994(17) Uiso 1.000000 GR
H15b H -0.252(3) 0.4879(5) -0.0431(5) 0.0994(17) Uiso 1.000000 GR
H15c H -0.1383(13) 0.4051(14) 0.0223(14) 0.0994(17) Uiso 1.000000 GR


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 Cl1 2.2995(9) . ?
Pd1 S1 2.2100(9) . ?
Pd1 O1 2.059(2) . ?
Pd1 N1 1.983(3) . ?
S1 C1 1.746(3) . ?
O1 C11 1.271(4) . ?
N1 N2 1.391(4) . ?
N1 C2 1.292(4) . ?
N4 C10 1.385(4) . ?
N4 C11 1.342(4) . ?
N4 H4 0.8600 . ?
N2 C1 1.296(4) . ?
N3 C1 1.362(4) . ?
N3 H3a 0.8600 . ?
N3 H3b 0.8600 . ?
N5 C14 1.446(5) . ?
N5 C13 1.317(4) . ?
N5 C15 1.444(5) . ?
O2 C13 1.228(4) . ?
C2 C3 1.438(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 C11 1.450(4) . ?
C4 C5 1.402(5) . ?
C4 H4a 0.9300 . ?
C5 C6 1.418(5) . ?
C5 C10 1.405(5) . ?
C6 C7 1.353(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(5) . ?
C9 C12 1.508(5) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C13 H13 0.9300 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 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
S1 Pd1 Cl1 89.94(3) . . ?
O1 Pd1 Cl1 91.05(6) . . ?
O1 Pd1 S1 178.35(6) . . ?
N1 Pd1 Cl1 175.28(8) . . ?
N1 Pd1 S1 85.34(8) . . ?
N1 Pd1 O1 93.67(9) . . ?
C1 S1 Pd1 95.92(11) . . ?
C11 O1 Pd1 124.10(19) . . ?
N2 N1 Pd1 120.6(2) . . ?
C2 N1 Pd1 124.2(2) . . ?
C2 N1 N2 115.2(3) . . ?
C11 N4 C10 125.5(3) . . ?
H4 N4 C10 117.24(18) . . ?
H4 N4 C11 117.24(18) . . ?
C1 N2 N1 113.1(3) . . ?
H3a N3 C1 108.3 . . ?
H3b N3 C1 109.9 . . ?
H3b N3 H3a 109.5 . . ?
C13 N5 C14 120.7(3) . . ?
C15 N5 C14 117.6(3) . . ?
C15 N5 C13 121.7(3) . . ?
C3 C2 N1 127.1(3) . . ?
H2 C2 N1 116.47(18) . . ?
H2 C2 C3 116.47(18) . . ?
C4 C3 C2 117.7(3) . . ?
C11 C3 C2 124.8(3) . . ?
C11 C3 C4 117.5(3) . . ?
C5 C4 C3 123.4(3) . . ?
H4a C4 C3 118.30(19) . . ?
H4a C4 C5 118.3(2) . . ?
C6 C5 C4 122.6(3) . . ?
C10 C5 C4 118.3(3) . . ?
C10 C5 C6 119.1(3) . . ?
C7 C6 C5 120.0(4) . . ?
H6 C6 C5 120.0(2) . . ?
H6 C6 C7 120.0(2) . . ?
C8 C7 C6 120.0(4) . . ?
H7 C7 C6 120.0(2) . . ?
H7 C7 C8 120.0(2) . . ?
C9 C8 C7 123.1(3) . . ?
H8 C8 C7 118.5(2) . . ?
H8 C8 C9 118.5(2) . . ?
C10 C9 C8 116.8(3) . . ?
C12 C9 C8 120.8(3) . . ?
C12 C9 C10 122.4(3) . . ?
C5 C10 N4 117.5(3) . . ?
C9 C10 N4 121.4(3) . . ?
C9 C10 C5 121.1(3) . . ?
N4 C11 O1 116.9(3) . . ?
C3 C11 O1 125.3(3) . . ?
C3 C11 N4 117.8(3) . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
N2 C1 S1 125.0(2) . . ?
N3 C1 S1 116.5(3) . . ?
N3 C1 N2 118.5(3) . . ?
H14a C14 N5 109.5 . . ?
H14b C14 N5 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N5 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
O2 C13 N5 125.4(3) . . ?
H13 C13 N5 117.3(2) . . ?
H13 C13 O2 117.3(2) . . ?
H15a C15 N5 109.5 . . ?
H15b C15 N5 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 N5 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_GP_8MODP_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2322335'
loop_
_audit_author_name
_audit_author_address
'Ganesan Prabusankar'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_formula_moiety         'C18 H14 Cl N4 O Pd S, C3 H7 N O'
_chemical_formula_sum            'C21 H21 Cl N5 O2 Pd S'
_chemical_formula_weight         549.37
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.5069(8)
_cell_length_b                   12.9454(14)
_cell_length_c                   12.9847(14)
_cell_angle_alpha                61.465(3)
_cell_angle_beta                 88.838(4)
_cell_angle_gamma                85.449(4)
_cell_volume                     1104.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8983.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6512
_exptl_crystal_description       needle
_exptl_crystal_F_000             552.7431
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.065
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29522
_diffrn_reflns_theta_full        27.1490
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9876
_diffrn_measured_fraction_theta_max 0.9876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4121
_reflns_number_total             4849
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.7171
_refine_diff_density_min         -1.8643
_refine_diff_density_rms         0.2911
_refine_ls_d_res_high            0.7788
_refine_ls_d_res_low             7.4817
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0871
_refine_ls_restrained_S_all      1.0377
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1162P)²+29.7263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3094
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C13(H13), C14(H14), C10(H10), C6(H6), C5(H5), C4(H4),
 C3(H3), C2(H2), C19(H19), N1(H1)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pd1 Pd 0.81466(13) 0.73491(8) 0.42394(8) 0.0387(3) Uani 1.000000 .
S1 S 0.8784(5) 0.8738(3) 0.4686(3) 0.0478(7) Uani 1.000000 .
Cl1 Cl 0.7985(6) 0.8641(3) 0.2260(3) 0.0631(10) Uani 1.000000 .
O2 O 0.5562(18) 0.5520(10) 0.2007(9) 0.073(3) Uani 1.000000 .
N3 N 0.8407(16) 0.6299(9) 0.5918(9) 0.048(2) Uani 1.000000 .
N4 N 0.6881(14) 0.4245(9) 0.4260(9) 0.044(2) Uani 1.000000 .
O1 O 0.7447(16) 0.6036(8) 0.3919(9) 0.065(3) Uani 1.000000 .
N2 N 0.8888(16) 0.6669(10) 0.6732(10) 0.050(3) Uani 1.000000 .
N1 N 0.9490(15) 0.8341(9) 0.6830(9) 0.046(2) Uani 1.000000 .
C8 C 0.8258(18) 0.5139(11) 0.6472(11) 0.048(3) Uani 1.000000 .
H8 H 0.8530(18) 0.4726(11) 0.7271(11) 0.057(3) Uiso 1.000000 R
C9 C 0.7697(17) 0.4481(11) 0.5906(10) 0.042(2) Uani 1.000000 .
C18 C 0.7350(17) 0.4985(11) 0.4650(10) 0.043(3) Uani 1.000000 .
C17 C 0.6756(16) 0.3020(11) 0.4989(11) 0.043(3) Uani 1.000000 .
C11 C 0.7058(17) 0.2545(11) 0.6182(11) 0.044(3) Uani 1.000000 .
C12 C 0.688(2) 0.1346(12) 0.6903(13) 0.056(3) Uani 1.000000 .
H12 H 0.708(2) 0.1012(12) 0.7707(13) 0.067(4) Uiso 1.000000 R
C13 C 0.642(2) 0.0672(12) 0.6435(13) 0.056(3) Uani 1.000000 .
H13 H 0.627(2) -0.0123(12) 0.6918(13) 0.067(4) Uiso 1.000000 R
C14 C 0.618(2) 0.1170(13) 0.5221(16) 0.062(4) Uani 1.000000 .
H14 H 0.590(2) 0.0681(13) 0.4917(16) 0.075(5) Uiso 1.000000 R
C15 C 0.6324(16) 0.2327(12) 0.4463(13) 0.048(3) Uani 1.000000 .
C16 C 0.605(3) 0.2788(15) 0.3203(15) 0.072(5) Uani 1.000000 .
H16a H 0.584(18) 0.215(2) 0.305(2) 0.107(7) Uiso 1.000000 GR
H16b H 0.503(11) 0.336(9) 0.294(3) 0.107(7) Uiso 1.000000 GR
H16c H 0.709(7) 0.316(10) 0.2796(18) 0.107(7) Uiso 1.000000 GR
C10 C 0.7570(18) 0.3288(11) 0.6628(12) 0.049(3) Uani 1.000000 .
H10 H 0.7827(18) 0.2966(11) 0.7425(12) 0.059(3) Uiso 1.000000 R
C7 C 0.9051(18) 0.7811(11) 0.6197(11) 0.044(3) Uani 1.000000 .
C1 C 0.9522(18) 0.7922(11) 0.8057(11) 0.046(3) Uani 1.000000 .
C6 C 0.919(2) 0.6785(12) 0.8884(12) 0.055(3) Uani 1.000000 .
H6 H 0.896(2) 0.6235(12) 0.8646(12) 0.066(4) Uiso 1.000000 R
C5 C 0.920(2) 0.6463(14) 1.0077(13) 0.061(4) Uani 1.000000 .
H5 H 0.898(2) 0.5699(14) 1.0633(13) 0.073(4) Uiso 1.000000 R
C4 C 0.953(2) 0.7286(15) 1.0426(13) 0.065(4) Uani 1.000000 .
H4 H 0.950(2) 0.7082(15) 1.1217(13) 0.078(5) Uiso 1.000000 R
C3 C 0.992(2) 0.8394(14) 0.9619(14) 0.063(4) Uani 1.000000 .
H3 H 1.017(2) 0.8933(14) 0.9864(14) 0.076(5) Uiso 1.000000 R
C2 C 0.9922(19) 0.8727(12) 0.8421(12) 0.051(3) Uani 1.000000 .
H2 H 1.0192(19) 0.9483(12) 0.7874(12) 0.061(4) Uiso 1.000000 R
C19 C 0.549(2) 0.6597(14) 0.1520(13) 0.061(4) Uani 1.000000 .
H19 H 0.594(2) 0.6955(14) 0.1922(13) 0.074(4) Uiso 1.000000 R
N5 N 0.4805(19) 0.7284(13) 0.0451(12) 0.069(4) Uani 1.000000 .
C20 C 0.485(3) 0.856(2) -0.005(2) 0.115(9) Uani 1.000000 .
H20a H 0.53(3) 0.873(2) 0.053(6) 0.173(13) Uiso 1.000000 GR
H20b H 0.56(2) 0.885(3) -0.072(11) 0.173(13) Uiso 1.000000 GR
H20c H 0.366(5) 0.893(3) -0.027(17) 0.173(13) Uiso 1.000000 GR
C21 C 0.421(3) 0.674(2) -0.0218(18) 0.102(7) Uani 1.000000 .
H21a H 0.479(19) 0.596(6) 0.008(10) 0.153(11) Uiso 1.000000 GR
H21b H 0.294(5) 0.669(15) -0.015(13) 0.153(11) Uiso 1.000000 GR
H21c H 0.45(2) 0.721(9) -0.103(3) 0.153(11) Uiso 1.000000 GR
H1 H 0.9799(15) 0.9049(9) 0.6418(9) 0.055(3) Uiso 1.000000 R


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 S1 2.223(3) . ?
Pd1 Cl1 2.300(3) . ?
Pd1 N3 1.944(11) . ?
Pd1 O1 2.041(9) . ?
S1 C7 1.749(13) . ?
O2 C19 1.223(19) . ?
N3 N2 1.416(13) . ?
N3 C8 1.332(16) . ?
N4 C18 1.350(15) . ?
N4 C17 1.416(15) . ?
O1 C18 1.239(15) . ?
N2 C7 1.314(16) . ?
N1 C7 1.357(15) . ?
N1 C1 1.417(16) . ?
N1 H1 0.8600 . ?
C8 H8 0.9300 . ?
C8 C9 1.454(16) . ?
C9 C18 1.458(16) . ?
C9 C10 1.381(18) . ?
C17 C11 1.383(18) . ?
C17 C15 1.420(16) . ?
C11 C12 1.393(17) . ?
C11 C10 1.417(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.35(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(2) . ?
C15 C16 1.46(2) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C10 H10 0.9300 . ?
C1 C6 1.385(18) . ?
C1 C2 1.389(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.399(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.40(2) . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C19 N5 1.33(2) . ?
N5 C20 1.46(3) . ?
N5 C21 1.45(2) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 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
Cl1 Pd1 S1 92.96(12) . . ?
N3 Pd1 S1 84.6(3) . . ?
N3 Pd1 Cl1 176.7(3) . . ?
O1 Pd1 S1 176.2(3) . . ?
O1 Pd1 Cl1 89.8(3) . . ?
O1 Pd1 N3 92.8(4) . . ?
C7 S1 Pd1 96.4(4) . . ?
N2 N3 Pd1 123.6(8) . . ?
C8 N3 Pd1 126.6(8) . . ?
C8 N3 N2 109.7(10) . . ?
C17 N4 C18 124.0(10) . . ?
C18 O1 Pd1 126.7(8) . . ?
C7 N2 N3 110.4(11) . . ?
C1 N1 C7 130.6(11) . . ?
H1 N1 C7 114.7(7) . . ?
H1 N1 C1 114.7(6) . . ?
H8 C8 N3 118.0(7) . . ?
C9 C8 N3 124.1(11) . . ?
C9 C8 H8 118.0(7) . . ?
C18 C9 C8 124.5(11) . . ?
C10 C9 C8 115.9(11) . . ?
C10 C9 C18 119.5(11) . . ?
O1 C18 N4 117.8(11) . . ?
C9 C18 N4 117.0(11) . . ?
C9 C18 O1 125.1(11) . . ?
C11 C17 N4 118.9(10) . . ?
C15 C17 N4 118.6(11) . . ?
C15 C17 C11 122.6(12) . . ?
C12 C11 C17 118.9(12) . . ?
C10 C11 C17 118.9(11) . . ?
C10 C11 C12 122.2(13) . . ?
H12 C12 C11 120.0(8) . . ?
C13 C12 C11 120.0(14) . . ?
C13 C12 H12 120.0(9) . . ?
H13 C13 C12 120.1(9) . . ?
C14 C13 C12 119.8(13) . . ?
C14 C13 H13 120.1(8) . . ?
H14 C14 C13 118.2(8) . . ?
C15 C14 C13 123.7(13) . . ?
C15 C14 H14 118.2(9) . . ?
C14 C15 C17 115.0(13) . . ?
C16 C15 C17 124.3(12) . . ?
C16 C15 C14 120.7(13) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C11 C10 C9 121.5(12) . . ?
H10 C10 C9 119.2(7) . . ?
H10 C10 C11 119.2(8) . . ?
N2 C7 S1 124.9(9) . . ?
N1 C7 S1 115.5(9) . . ?
N1 C7 N2 119.6(11) . . ?
C6 C1 N1 124.4(11) . . ?
C2 C1 N1 116.1(11) . . ?
C2 C1 C6 119.6(12) . . ?
H6 C6 C1 119.9(7) . . ?
C5 C6 C1 120.2(13) . . ?
C5 C6 H6 119.9(8) . . ?
H5 C5 C6 120.2(8) . . ?
C4 C5 C6 119.7(14) . . ?
C4 C5 H5 120.2(9) . . ?
H4 C4 C5 119.8(9) . . ?
C3 C4 C5 120.3(13) . . ?
C3 C4 H4 119.8(9) . . ?
H3 C3 C4 119.7(9) . . ?
C2 C3 C4 120.6(13) . . ?
C2 C3 H3 119.7(8) . . ?
C3 C2 C1 119.5(13) . . ?
H2 C2 C1 120.2(8) . . ?
H2 C2 C3 120.2(8) . . ?
H19 C19 O2 118.2(9) . . ?
N5 C19 O2 123.6(15) . . ?
N5 C19 H19 118.2(10) . . ?
C20 N5 C19 118.3(16) . . ?
C21 N5 C19 118.9(16) . . ?
C21 N5 C20 122.5(17) . . ?
H20a C20 N5 109.5 . . ?
H20b C20 N5 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 N5 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 N5 109.5 . . ?
H21b C21 N5 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 N5 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_GP8MODM_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2322336'
loop_
_audit_author_name
_audit_author_address
'Ganesan Prabusankar'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2024-01-13 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
loop_
_audit_author_email
?
prabu@chy.iith.ac.in
_chemical_formula_moiety         'C13 H13 Cl N4 O Pd S, C3 H7 N O'
_chemical_formula_sum            'C16 H20 Cl N5 O2 Pd S'
_chemical_formula_weight         488.304
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pd -0.97750 1.01175 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.6492(3)
_cell_length_b                   10.9746(4)
_cell_length_c                   11.5173(4)
_cell_angle_alpha                69.710(1)
_cell_angle_beta                 68.738(1)
_cell_angle_gamma                89.247(1)
_cell_volume                     947.64(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.124
_cell_measurement_theta_min      2.998
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7988.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       needle
_exptl_crystal_F_000             490.816
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.065
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28425
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3801
_reflns_number_total             4184
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4541
_refine_diff_density_min         -0.6020
_refine_diff_density_rms         0.0751
_refine_ls_d_res_high            0.7785
_refine_ls_d_res_low             9.9843
_refine_ls_goodness_of_fit_ref   1.0563
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.0563
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.3634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0683
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), C3(H3), C7(H7), C8(H8), C9(H9), C5(H5), C14(H14)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C11(H11a,H11b,H11c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pd1 Pd 0.285702(19) 0.378161(15) 0.752222(16) 0.03628(7) Uani 1.000000 .
Cl1 Cl 0.44553(7) 0.28032(6) 0.87303(7) 0.05302(16) Uani 1.000000 .
S1 S 0.09177(7) 0.20515(6) 0.86889(6) 0.04372(14) Uani 1.000000 .
O1 O 0.4632(2) 0.54129(16) 0.64184(17) 0.0472(4) Uani 1.000000 .
O2 O 0.7856(3) 0.6900(2) 0.6431(2) 0.0664(5) Uani 1.000000 .
N2 N 0.1336(2) 0.45131(19) 0.65935(19) 0.0387(4) Uani 1.000000 .
N3 N -0.0153(2) 0.3779(2) 0.6892(2) 0.0456(5) Uani 1.000000 .
N4 N -0.1889(3) 0.1893(2) 0.8274(2) 0.0499(5) Uani 1.000000 .
H4 H -0.2558(3) 0.2197(2) 0.7875(2) 0.0599(6) Uiso 1.000000 R
N1 N 0.5659(2) 0.74707(19) 0.50550(18) 0.0416(4) Uani 1.000000 .
H1 H 0.6521(2) 0.73408(19) 0.52662(18) 0.0499(5) Uiso 1.000000 R
C1 C -0.0435(3) 0.2643(2) 0.7875(2) 0.0396(5) Uani 1.000000 .
C2 C -0.2398(3) 0.0609(3) 0.9328(3) 0.0565(7) Uani 1.000000 .
H2a H -0.1679(17) 0.0005(5) 0.9048(9) 0.0848(10) Uiso 1.000000 GR
H2b H -0.232(2) 0.0657(5) 1.0122(7) 0.0848(10) Uiso 1.000000 GR
H2c H -0.3532(9) 0.0312(9) 0.9514(15) 0.0848(10) Uiso 1.000000 GR
C3 C 0.1601(3) 0.5674(2) 0.5704(2) 0.0442(5) Uani 1.000000 .
H3 H 0.0804(3) 0.5898(2) 0.5325(2) 0.0530(6) Uiso 1.000000 R
C4 C 0.2989(3) 0.6664(2) 0.5231(2) 0.0410(5) Uani 1.000000 .
C13 C 0.4436(3) 0.6455(2) 0.5610(2) 0.0392(5) Uani 1.000000 .
C12 C 0.5648(3) 0.8711(2) 0.4171(2) 0.0411(5) Uani 1.000000 .
C6 C 0.4238(3) 0.8930(2) 0.3838(2) 0.0445(5) Uani 1.000000 .
C7 C 0.4146(4) 1.0192(3) 0.2977(3) 0.0552(6) Uani 1.000000 .
H7 H 0.3207(4) 1.0356(3) 0.2761(3) 0.0663(8) Uiso 1.000000 R
C8 C 0.5439(4) 1.1158(3) 0.2469(3) 0.0647(8) Uani 1.000000 .
H8 H 0.5379(4) 1.1989(3) 0.1909(3) 0.0777(9) Uiso 1.000000 R
C9 C 0.6850(4) 1.0916(3) 0.2780(3) 0.0583(7) Uani 1.000000 .
H9 H 0.7725(4) 1.1592(3) 0.2403(3) 0.0700(8) Uiso 1.000000 R
C10 C 0.7005(3) 0.9699(2) 0.3635(2) 0.0471(5) Uani 1.000000 .
C11 C 0.8553(3) 0.9484(3) 0.3924(3) 0.0580(7) Uani 1.000000 .
H11a H 0.8278(5) 0.926(2) 0.4865(4) 0.0870(10) Uiso 1.000000 GR
H11b H 0.9042(14) 0.8780(14) 0.3668(19) 0.0870(10) Uiso 1.000000 GR
H11c H 0.9337(11) 1.0269(7) 0.3427(16) 0.0870(10) Uiso 1.000000 GR
C5 C 0.2942(3) 0.7885(2) 0.4391(2) 0.0460(5) Uani 1.000000 .
H5 H 0.2005(3) 0.8036(2) 0.4172(2) 0.0552(6) Uiso 1.000000 R
C14 C 0.7393(3) 0.5941(3) 0.7482(3) 0.0536(6) Uani 1.000000 .
H14 H 0.6624(3) 0.5287(3) 0.7588(3) 0.0643(7) Uiso 1.000000 R
N5 N 0.7905(3) 0.5769(2) 0.8475(2) 0.0527(5) Uani 1.000000 .
C15 C 0.9131(4) 0.6734(4) 0.8357(4) 0.0789(10) Uani 1.000000 .
H15a H 0.943(3) 0.7441(13) 0.7507(12) 0.1183(15) Uiso 1.000000 GR
H15b H 0.8666(12) 0.707(2) 0.9064(17) 0.1183(15) Uiso 1.000000 GR
H15c H 1.0106(14) 0.6336(7) 0.842(3) 0.1183(15) Uiso 1.000000 GR
C16 C 0.7338(4) 0.4594(3) 0.9667(3) 0.0663(8) Uani 1.000000 .
H16a H 0.649(2) 0.4062(11) 0.9641(11) 0.0995(12) Uiso 1.000000 GR
H16b H 0.8263(7) 0.4111(12) 0.9709(12) 0.0995(12) Uiso 1.000000 GR
H16c H 0.689(3) 0.4828(3) 1.0444(3) 0.0995(12) Uiso 1.000000 GR


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 Cl1 2.3065(6) . ?
Pd1 S1 2.2144(6) . ?
Pd1 O1 2.0632(16) . ?
Pd1 N2 1.9790(18) . ?
S1 C1 1.739(2) . ?
O1 C13 1.255(3) . ?
O2 C14 1.228(3) . ?
N2 N3 1.393(3) . ?
N2 C3 1.287(3) . ?
N3 C1 1.314(3) . ?
N4 H4 0.8600 . ?
N4 C1 1.347(3) . ?
N4 C2 1.448(3) . ?
N1 H1 0.8600 . ?
N1 C13 1.348(3) . ?
N1 C12 1.391(3) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.437(3) . ?
C4 C13 1.459(3) . ?
C4 C5 1.364(3) . ?
C12 C6 1.400(3) . ?
C12 C10 1.406(3) . ?
C6 C7 1.417(3) . ?
C6 C5 1.409(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.358(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(4) . ?
C10 C11 1.490(4) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 N5 1.325(3) . ?
N5 C15 1.446(4) . ?
N5 C16 1.446(4) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 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
S1 Pd1 Cl1 90.12(2) . . ?
O1 Pd1 Cl1 91.00(5) . . ?
O1 Pd1 S1 178.87(4) . . ?
N2 Pd1 Cl1 175.44(6) . . ?
N2 Pd1 S1 85.44(6) . . ?
N2 Pd1 O1 93.43(7) . . ?
C1 S1 Pd1 96.05(8) . . ?
C13 O1 Pd1 124.50(15) . . ?
N3 N2 Pd1 120.79(14) . . ?
C3 N2 Pd1 124.40(16) . . ?
C3 N2 N3 114.80(19) . . ?
C1 N3 N2 112.73(18) . . ?
C1 N4 H4 117.81(13) . . ?
C2 N4 H4 117.81(13) . . ?
C2 N4 C1 124.4(2) . . ?
C13 N1 H1 117.18(12) . . ?
C12 N1 H1 117.18(13) . . ?
C12 N1 C13 125.6(2) . . ?
N3 C1 S1 124.87(18) . . ?
N4 C1 S1 118.33(18) . . ?
N4 C1 N3 116.8(2) . . ?
H2a C2 N4 109.5 . . ?
H2b C2 N4 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N4 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3 C3 N2 116.32(13) . . ?
C4 C3 N2 127.4(2) . . ?
C4 C3 H3 116.32(12) . . ?
C13 C4 C3 124.3(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C13 117.6(2) . . ?
N1 C13 O1 117.1(2) . . ?
C4 C13 O1 125.5(2) . . ?
C4 C13 N1 117.3(2) . . ?
C6 C12 N1 117.3(2) . . ?
C10 C12 N1 121.0(2) . . ?
C10 C12 C6 121.6(2) . . ?
C7 C6 C12 119.3(2) . . ?
C5 C6 C12 118.5(2) . . ?
C5 C6 C7 122.2(2) . . ?
H7 C7 C6 120.27(16) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.27(17) . . ?
H8 C8 C7 119.71(17) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.71(17) . . ?
H9 C9 C8 118.71(17) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 H9 118.71(17) . . ?
C9 C10 C12 116.4(2) . . ?
C11 C10 C12 123.1(2) . . ?
C11 C10 C9 120.6(2) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C6 C5 C4 123.6(2) . . ?
H5 C5 C4 118.22(14) . . ?
H5 C5 C6 118.22(13) . . ?
H14 C14 O2 117.52(16) . . ?
N5 C14 O2 125.0(3) . . ?
N5 C14 H14 117.52(15) . . ?
C15 N5 C14 120.2(2) . . ?
C16 N5 C14 121.7(2) . . ?
C16 N5 C15 117.9(2) . . ?
H15a C15 N5 109.5 . . ?
H15b C15 N5 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 N5 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 N5 109.5 . . ?
H16b C16 N5 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 N5 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 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
Pd1 O1 C13 N1 174.32(17) . . . . ?
Pd1 O1 C13 C4 -5.0(2) . . . . ?
Pd1 N2 N3 C1 4.02(17) . . . . ?
Pd1 N2 C3 C4 -1.4(2) . . . . ?
S1 C1 N3 N2 -2.8(2) . . . . ?
S1 C1 N4 C2 -0.9(2) . . . . ?
O1 C13 N1 C12 -178.08(19) . . . . ?
O1 C13 C4 C3 -2.3(3) . . . . ?
O1 C13 C4 C5 176.5(2) . . . . ?
O2 C14 N5 C15 -1.6(4) . . . . ?
O2 C14 N5 C16 -178.2(3) . . . . ?
N2 N3 C1 N4 177.0(2) . . . . ?
N2 C3 C4 C13 6.1(3) . . . . ?
N2 C3 C4 C5 -172.7(3) . . . . ?
N3 C1 N4 C2 179.2(2) . . . . ?
N1 C13 C4 C3 178.35(19) . . . . ?
N1 C13 C4 C5 -2.9(2) . . . . ?
N1 C12 C6 C7 177.8(2) . . . . ?
N1 C12 C6 C5 -1.3(2) . . . . ?
N1 C12 C10 C9 -178.6(2) . . . . ?
N1 C12 C10 C11 2.4(3) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C4 C5 C6 C12 -0.3(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C12 C6 C7 C8 1.2(3) . . . . ?
C12 C10 C9 C8 0.3(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
