# 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_rwg2015_26agau
_audit_block_doi                 10.5517/cc1k93ml
_database_code_depnum_ccdc_archive 'CCDC 1438729'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cl2 N2 O6 Pd S2'
_chemical_formula_sum            'C20 H22 Cl2 N2 O6 Pd S2'
_chemical_formula_weight         627.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H22 Cl2 N2 O6 Pd S2'
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'
O O 0.0492 0.0322 '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'

_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                   7.1934(5)
_cell_length_b                   7.5432(5)
_cell_length_c                   11.4096(8)
_cell_angle_alpha                94.723(6)
_cell_angle_beta                 103.384(6)
_cell_angle_gamma                91.985(6)
_cell_volume                     599.32(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2287
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      76.8360
_cell_measurement_theta_min      3.9920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.279
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.1272
_exptl_crystal_size_mid          0.0933
_exptl_crystal_size_min          0.0452
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.015
_diffrn_reflns_theta_min         4.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673   37.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega   52.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8673 -125.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   70.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   82.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   69.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   83.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  166.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega  102.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega  152.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega  126.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega  119.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 16 omega  120.00  175.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   88.00  169.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 18 omega   82.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   43.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 25 omega   31.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 26 omega    8.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8673  -99.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 27 omega -114.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8673  -57.0000  -90.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0329038000
_diffrn_orient_matrix_UB_12      0.1609901000
_diffrn_orient_matrix_UB_13      0.0835570000
_diffrn_orient_matrix_UB_21      -0.2044687000
_diffrn_orient_matrix_UB_22      0.0088187000
_diffrn_orient_matrix_UB_23      -0.0782382000
_diffrn_orient_matrix_UB_31      -0.0756420000
_diffrn_orient_matrix_UB_32      -0.1269995000
_diffrn_orient_matrix_UB_33      0.0795499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2232
_reflns_number_total             2488
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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         1.955
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+0.9440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
PLAT911_ALERT_3_C Missing FCF Refls Between THmin & STh/L=  0.600  4 Report

   Reflections were on frames with zero intensity

PLAT971_ALERT_2_C Check Calcd Residual Density  0.11A From Cl1     1.96 eA-3

    Due to slight disorder of crystal, where the disordered component of
    the Pd is superimposed on the position of the Cl atom (the disordered
    component appears to be less than 5%)

PLAT154_ALERT_1_G The su values on the Cell Angles are Equal ..... 0.00600 deg

    When rounded off the values are equal

PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Pd1    --  Cl1     .. 11.3 su

    Atoms are correctly assigned

PLAT793_ALERT_4_G The Model has Chirality at C1 (Centro SPGR)      S Verify

    Correct

PLAT912_ALERT_4_G Missing FCF Reflections Above STh/L=  0.600      40 Note

    One reflection (-4 -6 10) was omitted due to Iobs >> Icalc, this
    reflection was affected by noise. 
    The CCD detector does not measure all reflections above theta = 75 deg.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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 0.5000 0.5000 0.5000 0.02803(17) Uani 1 2 d S T P . .
Cl1 Cl 0.71879(14) 0.66892(13) 0.42494(9) 0.0285(2) Uani 1 1 d . . . . .
S1 S 0.44211(17) 0.87920(15) 0.62196(10) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.8285(5) 0.8674(5) 0.7100(3) 0.0399(8) Uani 1 1 d . . . . .
O2 O 1.1771(6) 0.0676(5) 0.9666(4) 0.0446(9) Uani 1 1 d . . . . .
O3 O 1.3989(6) 0.2738(6) 1.0201(5) 0.0554(11) Uani 1 1 d . . . . .
N1 N 1.2384(6) 0.2183(6) 0.9657(4) 0.0370(9) Uani 1 1 d . . . . .
C1 C 0.5472(7) 0.6744(6) 0.6606(4) 0.0305(9) Uani 1 1 d . . . . .
H1 H 0.4872 0.6209 0.7213 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7529(7) 0.7192(6) 0.7133(4) 0.0336(10) Uani 1 1 d . . . . .
C3 C 0.8742(7) 0.5796(7) 0.7746(4) 0.0336(9) Uani 1 1 d . . . . .
C4 C 1.0548(7) 0.6393(7) 0.8465(5) 0.0357(10) Uani 1 1 d . . . . .
H4 H 1.0945 0.7618 0.8527 0.043 Uiso 1 1 calc R . . . .
C5 C 1.1767(7) 0.5208(7) 0.9088(5) 0.0361(10) Uani 1 1 d . . . . .
H5 H 1.2988 0.5602 0.9581 0.043 Uiso 1 1 calc R . . . .
C6 C 1.1129(7) 0.3438(7) 0.8959(4) 0.0345(10) Uani 1 1 d . . . . .
C7 C 0.9369(8) 0.2802(7) 0.8254(5) 0.0386(11) Uani 1 1 d . . . . .
H7 H 0.8988 0.1572 0.8186 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8168(7) 0.4002(7) 0.7647(5) 0.0378(10) Uani 1 1 d . . . . .
H8 H 0.6946 0.3594 0.7161 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1953(8) 0.8124(9) 0.5659(6) 0.0478(13) Uani 1 1 d . . . . .
H9A H 0.1591 0.7218 0.6145 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.1733 0.7629 0.4814 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.1179 0.9159 0.5709 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.4351(9) 0.9961(7) 0.7662(5) 0.0421(11) Uani 1 1 d . . . . .
H10A H 0.3735 1.1089 0.7525 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.5658 1.0202 0.8155 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.3621 0.9223 0.8086 0.063 Uiso 1 1 calc GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0261(3) 0.0272(2) 0.0273(3) 0.00556(16) -0.00158(16) -0.00113(16)
Cl1 0.0274(5) 0.0261(5) 0.0294(5) 0.0068(4) 0.0010(4) -0.0069(4)
S1 0.0372(6) 0.0329(6) 0.0318(6) 0.0084(4) 0.0044(4) 0.0052(4)
O1 0.0400(19) 0.0323(17) 0.0418(19) 0.0030(14) -0.0009(15) -0.0054(14)
O2 0.044(2) 0.0362(19) 0.049(2) 0.0099(16) 0.0011(16) 0.0004(15)
O3 0.036(2) 0.050(2) 0.071(3) 0.016(2) -0.0096(19) -0.0018(17)
N1 0.035(2) 0.038(2) 0.034(2) 0.0024(17) 0.0011(17) -0.0003(17)
C1 0.035(2) 0.026(2) 0.027(2) 0.0019(16) 0.0001(17) 0.0033(17)
C2 0.038(2) 0.030(2) 0.029(2) -0.0007(17) 0.0022(18) -0.0020(18)
C3 0.033(2) 0.033(2) 0.031(2) 0.0023(18) 0.0002(18) -0.0013(18)
C4 0.037(2) 0.032(2) 0.035(2) 0.0010(18) 0.0021(19) -0.0063(19)
C5 0.031(2) 0.038(2) 0.036(2) 0.0012(19) 0.0011(18) -0.0031(19)
C6 0.034(2) 0.037(2) 0.030(2) 0.0042(18) 0.0022(18) 0.0010(19)
C7 0.039(3) 0.031(2) 0.038(3) 0.0012(19) -0.003(2) -0.0030(19)
C8 0.034(2) 0.037(3) 0.033(2) -0.0009(19) -0.0071(19) -0.0055(19)
C9 0.036(3) 0.054(3) 0.048(3) 0.007(2) -0.003(2) 0.010(2)
C10 0.054(3) 0.039(3) 0.036(3) 0.005(2) 0.013(2) 0.011(2)

_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 2.3449(9) . ?
Pd1 Cl1 2.3449(9) 2_666 ?
Pd1 C1 2.118(5) . ?
Pd1 C1 2.118(5) 2_666 ?
S1 C1 1.787(5) . ?
S1 C9 1.781(6) . ?
S1 C10 1.815(5) . ?
O1 C2 1.233(6) . ?
O2 N1 1.207(6) . ?
O3 N1 1.218(6) . ?
N1 C6 1.482(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.478(7) . ?
C2 C3 1.504(7) . ?
C3 C4 1.403(7) . ?
C3 C8 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(7) . ?
C6 C7 1.379(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(7) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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 Cl1 180.0 . 2_666 ?
C1 Pd1 Cl1 91.68(13) 2_666 2_666 ?
C1 Pd1 Cl1 91.68(13) . . ?
C1 Pd1 Cl1 88.32(13) . 2_666 ?
C1 Pd1 Cl1 88.32(13) 2_666 . ?
C1 Pd1 C1 180.0 2_666 . ?
C1 S1 C10 104.4(2) . . ?
C9 S1 C1 102.7(3) . . ?
C9 S1 C10 100.2(3) . . ?
O2 N1 O3 123.4(5) . . ?
O2 N1 C6 118.8(4) . . ?
O3 N1 C6 117.9(4) . . ?
Pd1 C1 H1 110.2 . . ?
S1 C1 Pd1 107.8(2) . . ?
S1 C1 H1 110.2 . . ?
C2 C1 Pd1 112.3(3) . . ?
C2 C1 S1 106.2(3) . . ?
C2 C1 H1 110.2 . . ?
O1 C2 C1 122.5(4) . . ?
O1 C2 C3 118.7(4) . . ?
C1 C2 C3 118.8(4) . . ?
C4 C3 C2 116.3(4) . . ?
C8 C3 C2 124.1(4) . . ?
C8 C3 C4 119.6(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 N1 117.6(4) . . ?
C7 C6 N1 118.8(5) . . ?
C7 C6 C5 123.5(5) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(5) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
C5 H5 O3 0.95 2.42 3.271(6) 148.6 2_867
C7 H7 O1 0.95 2.40 3.275(6) 152.9 1_545
C10 H10A Cl1 0.98 2.71 3.515(6) 139.2 2_676

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 C1 C2 O1 107.8(5) . . . . ?
Pd1 C1 C2 C3 -73.0(5) . . . . ?
S1 C1 C2 O1 -9.7(6) . . . . ?
S1 C1 C2 C3 169.5(4) . . . . ?
O1 C2 C3 C4 13.4(7) . . . . ?
O1 C2 C3 C8 -167.2(5) . . . . ?
O2 N1 C6 C5 171.8(5) . . . . ?
O2 N1 C6 C7 -5.8(7) . . . . ?
O3 N1 C6 C5 -7.8(7) . . . . ?
O3 N1 C6 C7 174.5(5) . . . . ?
N1 C6 C7 C8 177.1(5) . . . . ?
C1 C2 C3 C4 -165.8(5) . . . . ?
C1 C2 C3 C8 13.5(7) . . . . ?
C2 C3 C4 C5 178.9(5) . . . . ?
C2 C3 C8 C7 -179.3(5) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C3 C8 C7 0.0(8) . . . . ?
C4 C5 C6 N1 -177.6(5) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C3 0.4(8) . . . . ?
C8 C3 C4 C5 -0.5(8) . . . . ?
C9 S1 C1 Pd1 61.8(3) . . . . ?
C9 S1 C1 C2 -177.6(4) . . . . ?
C10 S1 C1 Pd1 166.0(3) . . . . ?
C10 S1 C1 C2 -73.5(4) . . . . ?


_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0438 0.0000 -0.0000 1.0000 0.0836 -0.0782 0.0795
0 0 -1 0.0438 -0.0000 0.0000 -1.0000 -0.0836 0.0782 -0.0795
0 1 -1 0.0378 -0.0000 1.0000 -1.0000 0.0774 0.0871 -0.2065
0 -1 1 0.0378 0.0000 -1.0000 1.0000 -0.0774 -0.0871 0.2065
1 -1 0 0.0507 1.0000 -1.0000 0.0000 -0.1939 -0.2133 0.0514
-1 1 0 0.0507 -1.0000 1.0000 -0.0000 0.1939 0.2133 -0.0514
-1 0 1 0.0502 -1.0000 -0.0000 1.0000 0.1165 0.1262 0.1552
1 2 0 0.0226 1.0000 2.0000 0.0000 0.2891 -0.1868 -0.3296
-1 -2 0 0.0226 -1.0000 -2.0000 -0.0000 -0.2891 0.1868 0.3296

_olex2_submission_special_instructions 'No special instructions were received'
