# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_pd76
_database_code_depnum_ccdc_archive 'CCDC 2006283'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Cl2 N6 Pd S4, C3 H7 N O'
_chemical_formula_sum            'C15 H19 Cl2 N7 O Pd S4'
_chemical_formula_weight         618.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0665 3.1314 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.13860(10)
_cell_length_b                   23.0128(4)
_cell_length_c                   12.3047(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.0630(10)
_cell_angle_gamma                90
_cell_volume                     2291.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30375
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      64.58
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    8.184
_exptl_absorpt_correction_T_max  0.0690
_exptl_absorpt_correction_T_min  0.0229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23896
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5062
_reflns_number_total             5473
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.8570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.32099(2) 0.35092(2) 0.45431(2) 0.02802(6) Uani 1 1 d . . . . .
Cl1 Cl 0.35313(8) 0.43072(3) 0.56452(5) 0.04201(14) Uani 1 1 d . . . . .
Cl2 Cl 0.07012(7) 0.38436(3) 0.37484(5) 0.04010(13) Uani 1 1 d . . . . .
S1 S 0.86452(7) 0.31675(3) 0.54129(5) 0.03749(13) Uani 1 1 d . . . . .
S2 S 0.82605(8) 0.22336(3) 0.70877(5) 0.03796(13) Uani 1 1 d . . . . .
S3 S 0.17617(8) 0.11488(3) 0.38956(6) 0.04029(14) Uani 1 1 d . . . . .
S4 S 0.26038(8) 0.20143(3) 0.21479(5) 0.03655(13) Uani 1 1 d . . . . .
N1 N 0.6871(3) 0.39039(10) 0.4046(2) 0.0401(5) Uani 1 1 d . . . . .
H1A H 0.601(5) 0.4018(15) 0.366(3) 0.048(9) Uiso 1 1 d . . . . .
H1B H 0.779(4) 0.4028(14) 0.390(2) 0.041(8) Uiso 1 1 d . . . . .
N2 N 0.5511(2) 0.32450(9) 0.51003(17) 0.0323(4) Uani 1 1 d . . . . .
N3 N 0.5802(2) 0.28092(9) 0.58629(16) 0.0336(4) Uani 1 1 d . . . . .
N4 N 0.2515(2) 0.22763(8) 0.41692(17) 0.0347(4) Uani 1 1 d . . . . .
N5 N 0.2910(2) 0.27787(8) 0.36419(17) 0.0323(4) Uani 1 1 d . . . . .
N6 N 0.3415(3) 0.31399(10) 0.1921(2) 0.0396(5) Uani 1 1 d . . . . .
H6A H 0.360(4) 0.3462(15) 0.216(3) 0.044(9) Uiso 1 1 d . . . . .
H6B H 0.356(5) 0.3028(18) 0.130(3) 0.065(12) Uiso 1 1 d . . . . .
C1 C 0.6859(3) 0.34776(10) 0.4767(2) 0.0328(5) Uani 1 1 d . . . . .
C2 C 0.7380(3) 0.27318(10) 0.61178(19) 0.0335(5) Uani 1 1 d . . . . .
C3 C 0.9175(3) 0.17355(12) 0.6146(2) 0.0398(5) Uani 1 1 d . . . . .
H3A H 0.978(4) 0.1483(14) 0.667(3) 0.045(9) Uiso 1 1 d . . . . .
H3B H 0.992(4) 0.1966(15) 0.569(3) 0.051(9) Uiso 1 1 d . . . . .
C4 C 0.7848(3) 0.14333(10) 0.5421(2) 0.0362(5) Uani 1 1 d . . . . .
C5 C 0.6845(3) 0.10281(11) 0.5869(2) 0.0388(5) Uani 1 1 d . . . . .
H5 H 0.700(4) 0.0942(15) 0.657(3) 0.047(9) Uiso 1 1 d . . . . .
C6 C 0.5501(3) 0.07879(11) 0.5245(2) 0.0383(5) Uani 1 1 d . . . . .
H6 H 0.482(4) 0.0553(15) 0.551(2) 0.039(8) Uiso 1 1 d . . . . .
C7 C 0.5128(3) 0.09476(10) 0.4156(2) 0.0373(5) Uani 1 1 d . . . . .
C8 C 0.6166(3) 0.13323(12) 0.3693(2) 0.0413(5) Uani 1 1 d . . . . .
H8 H 0.599(5) 0.1464(14) 0.297(3) 0.051(10) Uiso 1 1 d . . . . .
C9 C 0.7508(3) 0.15758(12) 0.4321(2) 0.0408(5) Uani 1 1 d . . . . .
H9 H 0.818(4) 0.1857(14) 0.403(3) 0.041(8) Uiso 1 1 d . . . . .
C10 C 0.3562(4) 0.07350(11) 0.3531(2) 0.0404(5) Uani 1 1 d . . . . .
H10A H 0.328(4) 0.0343(15) 0.372(2) 0.042(8) Uiso 1 1 d . . . . .
H10B H 0.360(4) 0.0778(14) 0.280(3) 0.045(8) Uiso 1 1 d . . . . .
C11 C 0.2305(3) 0.18447(10) 0.3495(2) 0.0341(5) Uani 1 1 d . . . . .
C12 C 0.3034(3) 0.27201(10) 0.2584(2) 0.0323(4) Uani 1 1 d . . . . .
O1 O 0.4243(2) 0.43533(8) 0.25720(15) 0.0416(4) Uani 1 1 d . . . . .
N7 N 0.2198(3) 0.50291(9) 0.25612(18) 0.0402(5) Uani 1 1 d . . . . .
C13 C 0.3541(3) 0.47563(11) 0.2999(2) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.390(4) 0.4905(14) 0.373(2) 0.040(8) Uiso 1 1 d . . . . .
C14 C 0.1388(6) 0.54580(18) 0.3193(3) 0.0655(10) Uani 1 1 d . . . . .
H14A H 0.039(6) 0.528(2) 0.328(4) 0.076(14) Uiso 1 1 d . . . . .
H14B H 0.196(6) 0.554(2) 0.378(4) 0.079(14) Uiso 1 1 d . . . . .
H14C H 0.133(5) 0.585(2) 0.283(3) 0.075(12) Uiso 1 1 d . . . . .
C15 C 0.1374(4) 0.48656(15) 0.1505(3) 0.0487(7) Uani 1 1 d . . . . .
H15A H 0.143(5) 0.519(2) 0.097(4) 0.080(13) Uiso 1 1 d . . . . .
H15B H 0.190(5) 0.4554(18) 0.120(3) 0.063(11) Uiso 1 1 d . . . . .
H15C H 0.036(6) 0.480(2) 0.161(4) 0.083(14) Uiso 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 Cl1 2.2814(6) . ?
Pd1 Cl2 2.3012(6) . ?
Pd1 N2 2.0186(18) . ?
Pd1 N5 2.0147(19) . ?
S1 C1 1.735(2) . ?
S1 C2 1.734(3) . ?
S2 C2 1.753(2) . ?
S2 C3 1.842(3) . ?
S3 C10 1.842(3) . ?
S3 C11 1.746(2) . ?
S4 C11 1.745(3) . ?
S4 C12 1.735(2) . ?
N1 C1 1.323(3) . ?
N2 N3 1.377(3) . ?
N2 C1 1.324(3) . ?
N3 C2 1.301(3) . ?
N4 N5 1.380(3) . ?
N4 C11 1.293(3) . ?
N5 C12 1.323(3) . ?
N6 C12 1.322(3) . ?
C3 C4 1.498(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.391(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.387(4) . ?
C7 C10 1.499(4) . ?
C8 C9 1.388(4) . ?
O1 C13 1.235(3) . ?
N7 C13 1.324(3) . ?
N7 C14 1.457(4) . ?
N7 C15 1.447(4) . ?

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 Cl2 91.39(2) . . ?
N2 Pd1 Cl1 89.80(6) . . ?
N2 Pd1 Cl2 174.06(6) . . ?
N5 Pd1 Cl1 176.91(6) . . ?
N5 Pd1 Cl2 89.69(6) . . ?
N5 Pd1 N2 89.42(8) . . ?
C2 S1 C1 87.34(11) . . ?
C2 S2 C3 98.18(12) . . ?
C11 S3 C10 100.01(12) . . ?
C12 S4 C11 87.67(12) . . ?
N3 N2 Pd1 122.54(14) . . ?
C1 N2 Pd1 122.83(16) . . ?
C1 N2 N3 114.63(18) . . ?
C2 N3 N2 111.03(19) . . ?
C11 N4 N5 111.3(2) . . ?
N4 N5 Pd1 117.45(15) . . ?
C12 N5 Pd1 127.53(16) . . ?
C12 N5 N4 115.02(19) . . ?
N1 C1 S1 123.13(19) . . ?
N1 C1 N2 124.9(2) . . ?
N2 C1 S1 111.93(17) . . ?
S1 C2 S2 119.80(14) . . ?
N3 C2 S1 115.03(18) . . ?
N3 C2 S2 125.17(19) . . ?
C4 C3 S2 110.46(17) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 C9 118.6(3) . . ?
C9 C4 C3 121.8(2) . . ?
C6 C5 C4 120.7(2) . . ?
C5 C6 C7 120.6(2) . . ?
C6 C7 C10 119.6(2) . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 C10 121.3(2) . . ?
C7 C8 C9 120.4(3) . . ?
C8 C9 C4 120.7(3) . . ?
C7 C10 S3 111.20(18) . . ?
S4 C11 S3 122.54(14) . . ?
N4 C11 S3 122.93(19) . . ?
N4 C11 S4 114.52(18) . . ?
N5 C12 S4 111.46(17) . . ?
N6 C12 S4 123.1(2) . . ?
N6 C12 N5 125.4(2) . . ?
C13 N7 C14 120.3(3) . . ?
C13 N7 C15 121.7(2) . . ?
C15 N7 C14 117.5(3) . . ?
O1 C13 N7 125.6(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
