# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1450377'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        '2-Mercaptobenzothiazolate palladium complexes'
_chemical_formula_moiety         'C28 H16 N4 Pd2 S8, 4(H2 O)'
_chemical_formula_sum            'C26 H0 Cl N0 O8 Pd2 S10'
_chemical_formula_weight         1009.11
_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 0.0033 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.786(3)
_cell_length_b                   10.872(5)
_cell_length_c                   11.188(5)
_cell_angle_alpha                75.960(5)
_cell_angle_beta                 83.809(4)
_cell_angle_gamma                71.052(4)
_cell_volume                     868.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.767
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_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            8233
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.413
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1983
_reflns_number_total             3546
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+0.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1W \\sim O2W: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.35708(8) 0.48921(7) 0.44469(6) 0.0513(3) Uani 1 1 d . . . . .
S1 S 0.7998(3) 0.0901(3) 0.4199(2) 0.0679(7) Uani 1 1 d . . . . .
S2 S 0.8266(3) 0.3044(3) 0.5303(2) 0.0699(7) Uani 1 1 d . . . . .
S3 S 0.7579(3) 0.6050(3) 0.3711(2) 0.0718(8) Uani 1 1 d . . . . .
S4 S 0.6542(3) 0.6890(2) 0.1109(2) 0.0628(7) Uani 1 1 d . . . . .
N1 N 0.5220(9) 0.3004(7) 0.4265(6) 0.0523(18) Uani 1 1 d . . . . .
N2 N 0.4614(9) 0.5770(7) 0.2781(6) 0.0489(17) Uani 1 1 d . . . . .
C1 C 0.5611(15) 0.0009(11) 0.3163(9) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.6512 -0.0778 0.3085 0.087 Uiso 1 1 calc R . . . .
C2 C 0.3891(19) 0.0279(13) 0.2806(10) 0.089(4) Uani 1 1 d . . . . .
H2 H 0.3617 -0.0350 0.2492 0.107 Uiso 1 1 calc R . . . .
C3 C 0.2500(16) 0.1471(12) 0.2892(10) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.1349 0.1638 0.2608 0.094 Uiso 1 1 calc R . . . .
C4 C 0.2871(12) 0.2376(10) 0.3399(8) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.1949 0.3145 0.3500 0.073 Uiso 1 1 calc R . . . .
C5 C 0.4612(12) 0.2160(9) 0.3765(7) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.5968(13) 0.0964(10) 0.3650(8) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.6948(12) 0.2470(9) 0.4572(7) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.6083(12) 0.6151(9) 0.2646(7) 0.053(2) Uani 1 1 d . . . . .
C9 C 0.4647(12) 0.6635(8) 0.0637(8) 0.055(2) Uani 1 1 d . . . . .
C10 C 0.4048(14) 0.6911(9) -0.0555(8) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.4674 0.7276 -0.1229 0.077 Uiso 1 1 calc R . . . .
C11 C 0.2492(15) 0.6626(9) -0.0702(9) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.2070 0.6794 -0.1491 0.082 Uiso 1 1 calc R . . . .
C12 C 0.1532(13) 0.6088(9) 0.0310(9) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.0465 0.5932 0.0188 0.077 Uiso 1 1 calc R . . . .
C13 C 0.2162(12) 0.5787(9) 0.1493(8) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.1538 0.5421 0.2167 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3753(11) 0.6045(7) 0.1645(8) 0.048(2) Uani 1 1 d . . . . .
O1W O 0.0207(11) 0.9140(9) 0.1739(10) 0.133(3) Uani 1 1 d . U . . .
H1WA H 0.0889 0.9291 0.1110 0.200 Uiso 1 1 d R . . . .
H1WB H -0.0685 0.9839 0.1758 0.200 Uiso 1 1 d R . . . .
O2W O -0.1831(10) 0.9699(6) 0.0030(8) 0.107(3) Uani 1 1 d . U . . .
H2WA H -0.0740 0.9668 0.0095 0.160 Uiso 1 1 d R . . . .
H2WB H -0.2534 1.0480 0.0041 0.160 Uiso 1 1 d R . . . .


_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 Pd1 2.7594(15) 2_666 ?
Pd1 S2 2.300(3) 2_666 ?
Pd1 S3 2.296(2) 2_666 ?
Pd1 N1 2.083(7) . ?
Pd1 N2 2.088(6) . ?
S1 C6 1.732(9) . ?
S1 C7 1.766(9) . ?
S2 Pd1 2.300(3) 2_666 ?
S2 C7 1.720(9) . ?
S3 Pd1 2.296(2) 2_666 ?
S3 C8 1.715(9) . ?
S4 C8 1.765(8) . ?
S4 C9 1.742(10) . ?
N1 C5 1.403(10) . ?
N1 C7 1.327(10) . ?
N2 C8 1.320(10) . ?
N2 C14 1.422(10) . ?
C1 C2 1.357(14) . ?
C1 C6 1.395(12) . ?
C2 C3 1.410(15) . ?
C3 C4 1.367(13) . ?
C4 C5 1.388(12) . ?
C5 C6 1.408(12) . ?
C9 C10 1.390(12) . ?
C9 C14 1.392(11) . ?
C10 C11 1.380(14) . ?
C11 C12 1.401(12) . ?
C12 C13 1.387(12) . ?
C13 C14 1.392(12) . ?

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
S2 Pd1 Pd1 92.10(7) 2_666 2_666 ?
S3 Pd1 Pd1 92.77(7) 2_666 2_666 ?
S3 Pd1 S2 89.03(11) 2_666 2_666 ?
N1 Pd1 Pd1 87.7(2) . 2_666 ?
N1 Pd1 S2 178.61(19) . 2_666 ?
N1 Pd1 S3 89.61(19) . 2_666 ?
N1 Pd1 N2 91.0(3) . . ?
N2 Pd1 Pd1 86.84(19) . 2_666 ?
N2 Pd1 S2 90.36(19) . 2_666 ?
N2 Pd1 S3 179.3(2) . 2_666 ?
C6 S1 C7 90.1(4) . . ?
C7 S2 Pd1 104.8(3) . 2_666 ?
C8 S3 Pd1 104.1(3) . 2_666 ?
C9 S4 C8 90.2(4) . . ?
C5 N1 Pd1 122.7(6) . . ?
C7 N1 Pd1 125.0(6) . . ?
C7 N1 C5 112.2(8) . . ?
C8 N2 Pd1 125.6(6) . . ?
C8 N2 C14 112.4(7) . . ?
C14 N2 Pd1 122.0(5) . . ?
C2 C1 C6 117.1(10) . . ?
C1 C2 C3 123.0(11) . . ?
C4 C3 C2 118.8(10) . . ?
C3 C4 C5 120.6(10) . . ?
N1 C5 C6 113.9(8) . . ?
C4 C5 N1 127.5(9) . . ?
C4 C5 C6 118.7(8) . . ?
C1 C6 S1 128.0(8) . . ?
C1 C6 C5 121.8(9) . . ?
C5 C6 S1 110.2(7) . . ?
S2 C7 S1 116.3(5) . . ?
N1 C7 S1 113.5(7) . . ?
N1 C7 S2 130.1(7) . . ?
S3 C8 S4 115.9(5) . . ?
N2 C8 S3 130.7(7) . . ?
N2 C8 S4 113.4(6) . . ?
C10 C9 S4 128.2(8) . . ?
C10 C9 C14 121.4(9) . . ?
C14 C9 S4 110.4(6) . . ?
C11 C10 C9 117.7(9) . . ?
C10 C11 C12 121.4(9) . . ?
C13 C12 C11 120.5(9) . . ?
C12 C13 C14 118.4(9) . . ?
C9 C14 N2 113.6(7) . . ?
C13 C14 N2 125.9(8) . . ?
C13 C14 C9 120.5(8) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Vapour Deposition'
