# 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_leung868s
_database_code_depnum_ccdc_archive 'CCDC 1457085'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H42 Cl8 N2 O2 P2 Pd2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1313.30
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4797(8)
_cell_length_b                   28.175(2)
_cell_length_c                   10.1153(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.9626(15)
_cell_angle_gamma                90
_cell_volume                     2610.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9286
_cell_measurement_theta_min      2.7239
_cell_measurement_theta_max      30.9910
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25467
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_full        31.07
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_reflns_number_total             15305
_reflns_number_gt                14485
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0780
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         15305
_refine_ls_number_parameters     604
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+0.8346P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 6056 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.20926(4) 0.20345(2) 0.99055(3) 0.00883(7) Uani d . . . 1 . .
Pd Pd2 0.21560(4) -0.07394(2) 0.57468(3) 0.00853(7) Uani d . . . 1 . .
C C1 0.2452(5) 0.17035(15) 0.8205(4) 0.0099(8) Uani d . . . 1 . .
H H1 0.2369 0.1954 0.7489 0.012 Uiso calc U . R 1 . .
C C2 0.4014(5) 0.15845(15) 0.8692(4) 0.0108(8) Uani d . . . 1 . .
C C3 0.4921(5) 0.19899(16) 0.9441(4) 0.0108(8) Uani d . . . 1 . .
C C4 0.6412(5) 0.20404(18) 0.9595(4) 0.0145(8) Uani d . . . 1 . .
H H4 0.6922 0.1824 0.9167 0.017 Uiso calc U . R 1 . .
C C5 0.7143(6) 0.24099(18) 1.0379(5) 0.0181(10) Uani d . . . 1 . .
H H5 0.8164 0.2452 1.0509 0.022 Uiso calc U . R 1 . .
C C6 0.6342(6) 0.27183(17) 1.0971(5) 0.0170(10) Uani d . . . 1 . .
H H6 0.6816 0.2979 1.1501 0.02 Uiso calc U . R 1 . .
C C7 0.4856(6) 0.26506(16) 1.0796(5) 0.0159(9) Uani d . . . 1 . .
H H7 0.4327 0.2864 1.1215 0.019 Uiso calc U . R 1 . .
C C8 0.1496(5) 0.12905(14) 0.7527(4) 0.0083(8) Uani d . . . 1 . .
H H8 0.1868 0.0999 0.8071 0.01 Uiso calc U . R 1 . .
C C9 -0.1131(5) 0.18735(15) 0.6575(4) 0.0115(8) Uani d . . . 1 . .
C C10 -0.1034(6) 0.23520(16) 0.6987(5) 0.0163(10) Uani d . . . 1 . .
H H10 -0.0658 0.2434 0.7923 0.02 Uiso calc U . R 1 . .
C C11 -0.1492(6) 0.27008(17) 0.6017(5) 0.0213(11) Uani d . . . 1 . .
H H11 -0.1407 0.3025 0.6287 0.026 Uiso calc U . R 1 . .
C C12 -0.2076(7) 0.2586(2) 0.4650(6) 0.0272(12) Uani d . . . 1 . .
H H12 -0.238 0.283 0.399 0.033 Uiso calc U . R 1 . .
C C13 -0.2213(6) 0.21161(19) 0.4251(5) 0.0239(12) Uani d . . . 1 . .
H H13 -0.2637 0.2038 0.332 0.029 Uiso calc U . R 1 . .
C C14 -0.1733(6) 0.17563(18) 0.5205(5) 0.0186(10) Uani d . . . 1 . .
H H14 -0.1815 0.1433 0.4925 0.022 Uiso calc U . R 1 . .
C C15 -0.1491(6) 0.09014(15) 0.7444(4) 0.0120(9) Uani d . . . 1 . .
C C16 -0.0902(6) 0.04542(16) 0.7828(5) 0.0147(9) Uani d . . . 1 . .
H H16 0.0125 0.0411 0.8126 0.018 Uiso calc U . R 1 . .
C C17 -0.1852(6) 0.00684(17) 0.7767(5) 0.0171(10) Uani d . . . 1 . .
H H17 -0.1462 -0.0238 0.8029 0.021 Uiso calc U . R 1 . .
C C18 -0.3342(6) 0.01280(17) 0.7331(5) 0.0192(10) Uani d . . . 1 . .
H H18 -0.397 -0.0137 0.7293 0.023 Uiso calc U . R 1 . .
C C19 -0.3936(6) 0.05767(18) 0.6943(5) 0.0179(10) Uani d . . . 1 . .
H H19 -0.4964 0.0618 0.6647 0.022 Uiso calc U . R 1 . .
C C20 -0.2999(6) 0.09638(16) 0.6997(5) 0.0154(9) Uani d . . . 1 . .
H H20 -0.3391 0.127 0.6729 0.018 Uiso calc U . R 1 . .
C C21 0.1535(5) 0.11922(14) 0.6059(4) 0.0097(8) Uani d . . . 1 . .
C C22 0.1435(6) 0.15660(15) 0.5126(4) 0.0135(9) Uani d . . . 1 . .
H H22 0.1369 0.1883 0.5421 0.016 Uiso calc U . R 1 . .
C C23 0.1431(6) 0.14783(16) 0.3778(5) 0.0164(10) Uani d . . . 1 . .
H H23 0.1359 0.1734 0.3151 0.02 Uiso calc U . R 1 . .
C C24 0.1533(6) 0.10111(15) 0.3345(4) 0.0133(9) Uani d . . . 1 . .
H H24 0.1532 0.0951 0.2421 0.016 Uiso calc U . R 1 . .
C C25 0.1635(5) 0.06309(14) 0.4255(4) 0.0084(8) Uani d . . . 1 . .
C C26 0.1634(5) 0.07269(14) 0.5612(4) 0.0088(8) Uani d . . . 1 . .
H H26 0.1701 0.0472 0.6239 0.011 Uiso calc U . R 1 . .
C C27 0.1726(5) 0.01311(14) 0.3738(4) 0.0086(8) Uani d . . . 1 . .
H H27 0.1989 0.015 0.2844 0.01 Uiso calc U . R 1 . .
C C28 0.2846(5) -0.01958(15) 0.4705(4) 0.0087(8) Uani d . . . 1 . .
H H28 0.344 0.0018 0.5427 0.01 Uiso calc U . R 1 . .
C C29 0.3905(5) -0.04305(15) 0.4074(4) 0.0106(8) Uani d . . . 1 . .
C C30 0.4896(5) -0.07752(15) 0.5048(4) 0.0094(8) Uani d . . . 1 . .
C C31 0.6280(6) -0.08916(16) 0.4989(5) 0.0157(9) Uani d . . . 1 . .
H H31 0.6654 -0.078 0.4262 0.019 Uiso calc U . R 1 . .
C C32 0.7124(6) -0.11753(17) 0.6009(5) 0.0180(10) Uani d . . . 1 . .
H H32 0.8093 -0.1259 0.6002 0.022 Uiso calc U . R 1 . .
C C33 0.6516(6) -0.13350(18) 0.7047(5) 0.0192(10) Uani d . . . 1 . .
H H33 0.7077 -0.1524 0.7772 0.023 Uiso calc U . R 1 . .
C C34 0.5100(6) -0.12166(17) 0.7012(5) 0.0168(10) Uani d . . . 1 . .
H H34 0.4679 -0.1337 0.77 0.02 Uiso calc U . R 1 . .
C C35 -0.1478(6) 0.02434(15) 0.2800(4) 0.0119(9) Uani d . . . 1 . .
C C36 -0.2405(6) 0.03834(18) 0.3611(5) 0.0172(10) Uani d . . . 1 . .
H H36 -0.2325 0.0236 0.4472 0.021 Uiso calc U . R 1 . .
C C37 -0.3424(6) 0.07327(18) 0.3161(5) 0.0204(11) Uani d . . . 1 . .
H H37 -0.4052 0.0825 0.3711 0.024 Uiso calc U . R 1 . .
C C38 -0.3547(6) 0.09528(17) 0.1905(5) 0.0183(10) Uani d . . . 1 . .
H H38 -0.4248 0.1197 0.1604 0.022 Uiso calc U . R 1 . .
C C39 -0.2644(6) 0.08153(19) 0.1093(5) 0.0214(11) Uani d . . . 1 . .
H H39 -0.2729 0.0965 0.0234 0.026 Uiso calc U . R 1 . .
C C40 -0.1614(6) 0.04592(18) 0.1532(5) 0.0185(10) Uani d . . . 1 . .
H H40 -0.1004 0.0363 0.0969 0.022 Uiso calc U . R 1 . .
C C41 -0.0088(5) -0.06306(15) 0.2188(4) 0.0125(9) Uani d . . . 1 . .
C C42 0.0413(6) -0.05438(17) 0.1021(5) 0.0159(9) Uani d . . . 1 . .
H H42 0.0823 -0.0244 0.0904 0.019 Uiso calc U . R 1 . .
C C43 0.0310(6) -0.08936(17) 0.0041(5) 0.0177(10) Uani d . . . 1 . .
H H43 0.0633 -0.083 -0.0756 0.021 Uiso calc U . R 1 . .
C C44 -0.0260(6) -0.13366(18) 0.0212(5) 0.0198(10) Uani d . . . 1 . .
H H44 -0.0314 -0.1577 -0.0457 0.024 Uiso calc U . R 1 . .
C C45 -0.0751(6) -0.14257(17) 0.1366(5) 0.0201(10) Uani d . . . 1 . .
H H45 -0.1157 -0.1727 0.1479 0.024 Uiso calc U . R 1 . .
C C46 -0.0651(6) -0.10783(17) 0.2355(5) 0.0163(9) Uani d . . . 1 . .
H H46 -0.0968 -0.1145 0.3153 0.02 Uiso calc U . R 1 . .
C C47 0.4115(6) 0.01810(17) 1.0037(5) 0.0175(10) Uani d . . . 1 . .
H H47A 0.466 -0.001 1.0825 0.021 Uiso calc U . R 1 . .
H H47B 0.4828 0.0376 0.9713 0.021 Uiso calc U . R 1 . .
C C48 0.3801(7) 0.87799(19) 0.0910(5) 0.0223(11) Uani d . . . 1 . .
H H48A 0.3207 0.8682 -0.0004 0.027 Uiso calc U . R 1 . .
H H48B 0.3464 0.9098 0.1111 0.027 Uiso calc U . R 1 . .
C C49 0.3830(7) 0.2672(2) 0.5232(6) 0.0283(13) Uani d . . . 1 . .
H H49A 0.3322 0.2598 0.427 0.034 Uiso calc U . R 1 . .
H H49B 0.4515 0.2937 0.5227 0.034 Uiso calc U . R 1 . .
Cl Cl1 0.16475(14) 0.25293(4) 1.16642(11) 0.0153(2) Uani d . . . 1 . .
Cl Cl2 0.15089(14) -0.13351(4) 0.71448(11) 0.0141(2) Uani d . . . 1 . .
Cl Cl3 0.28731(15) 0.05581(4) 1.05674(11) 0.0190(2) Uani d . . . 1 . .
Cl Cl4 0.31932(17) -0.02025(5) 0.87086(12) 0.0255(3) Uani d . . . 1 . .
Cl Cl5 0.35376(19) 0.83704(6) 0.21554(14) 0.0343(3) Uani d . . . 1 . .
Cl Cl6 0.56564(18) 0.88129(6) 0.08866(15) 0.0334(3) Uani d . . . 1 . .
Cl Cl7 0.48193(18) 0.21735(6) 0.59890(16) 0.0365(4) Uani d . . . 1 . .
Cl Cl8 0.2535(2) 0.28517(5) 0.61070(19) 0.0421(4) Uani d . . . 1 . .
N N1 0.4150(5) 0.22867(13) 1.0038(4) 0.0121(8) Uani d . . . 1 . .
N N2 0.4300(4) -0.09367(13) 0.6035(4) 0.0110(7) Uani d . . . 1 . .
O O1 0.4556(4) 0.12008(11) 0.8584(3) 0.0148(7) Uani d . . . 1 . .
O O2 0.4010(4) -0.03747(12) 0.2913(3) 0.0174(7) Uani d . . . 1 . .
P P1 -0.03142(14) 0.14152(4) 0.77632(11) 0.0094(2) Uani d . . . 1 . .
P P2 -0.00226(14) -0.01735(4) 0.34550(11) 0.0092(2) Uani d . . . 1 . .
S S1 -0.00032(13) 0.16068(4) 0.97357(11) 0.0117(2) Uani d . . . 1 . .
S S2 -0.01682(13) -0.04373(4) 0.52582(10) 0.0118(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 . 2.047(4) ?
Pd1 C1 . 2.061(4) ?
Pd1 S1 . 2.2919(12) ?
Pd1 Cl1 . 2.3821(11) ?
Pd2 N2 . 2.054(4) ?
Pd2 C28 . 2.059(4) ?
Pd2 S2 . 2.2936(13) ?
Pd2 Cl2 . 2.3750(11) ?
C1 C2 . 1.474(7) ?
C1 C8 . 1.524(6) ?
C2 O1 . 1.214(5) ?
C2 C3 . 1.510(6) ?
C3 N1 . 1.352(6) ?
C3 C4 . 1.389(6) ?
C4 C5 . 1.382(7) ?
C5 C6 . 1.387(8) ?
C6 C7 . 1.387(8) ?
C7 N1 . 1.349(6) ?
C8 C21 . 1.520(6) ?
C8 P1 . 1.827(5) ?
C9 C14 . 1.396(6) ?
C9 C10 . 1.407(6) ?
C9 P1 . 1.797(4) ?
C10 C11 . 1.377(7) ?
C11 C12 . 1.389(8) ?
C12 C13 . 1.379(8) ?
C13 C14 . 1.392(7) ?
C15 C16 . 1.392(6) ?
C15 C20 . 1.395(7) ?
C15 P1 . 1.805(5) ?
C16 C17 . 1.403(7) ?
C17 C18 . 1.377(8) ?
C18 C19 . 1.398(7) ?
C19 C20 . 1.398(7) ?
C21 C26 . 1.398(6) ?
C21 C22 . 1.401(6) ?
C22 C23 . 1.385(6) ?
C23 C24 . 1.398(6) ?
C24 C25 . 1.399(6) ?
C25 C26 . 1.400(6) ?
C25 C27 . 1.512(6) ?
C27 C28 . 1.548(6) ?
C27 P2 . 1.822(5) ?
C28 C29 . 1.478(6) ?
C29 O2 . 1.214(5) ?
C29 C30 . 1.522(6) ?
C30 N2 . 1.348(6) ?
C30 C31 . 1.368(7) ?
C31 C32 . 1.384(7) ?
C32 C33 . 1.396(8) ?
C33 C34 . 1.375(7) ?
C34 N2 . 1.336(6) ?
C35 C40 . 1.395(6) ?
C35 C36 . 1.405(7) ?
C35 P2 . 1.803(5) ?
C36 C37 . 1.372(7) ?
C37 C38 . 1.391(7) ?
C38 C39 . 1.385(8) ?
C39 C40 . 1.390(7) ?
C41 C46 . 1.397(6) ?
C41 C42 . 1.402(6) ?
C41 P2 . 1.807(4) ?
C42 C43 . 1.383(6) ?
C43 C44 . 1.389(7) ?
C44 C45 . 1.386(8) ?
C45 C46 . 1.385(7) ?
C47 Cl3 . 1.769(5) ?
C47 Cl4 . 1.769(5) ?
C48 Cl6 . 1.767(6) ?
C48 Cl5 . 1.773(5) ?
C49 Cl7 . 1.752(6) ?
C49 Cl8 . 1.763(7) ?
P1 S1 . 2.0138(15) ?
P2 S2 . 2.0071(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pd1 C1 . . 81.50(17) ?
N1 Pd1 S1 . . 168.56(11) ?
C1 Pd1 S1 . . 91.50(13) ?
N1 Pd1 Cl1 . . 95.58(11) ?
C1 Pd1 Cl1 . . 170.94(12) ?
S1 Pd1 Cl1 . . 92.66(4) ?
N2 Pd2 C28 . . 80.83(16) ?
N2 Pd2 S2 . . 172.44(11) ?
C28 Pd2 S2 . . 91.61(13) ?
N2 Pd2 Cl2 . . 97.03(11) ?
C28 Pd2 Cl2 . . 174.45(12) ?
S2 Pd2 Cl2 . . 90.52(4) ?
C2 C1 C8 . . 113.9(4) ?
C2 C1 Pd1 . . 101.1(3) ?
C8 C1 Pd1 . . 120.9(3) ?
O1 C2 C1 . . 125.8(4) ?
O1 C2 C3 . . 121.3(4) ?
C1 C2 C3 . . 112.8(4) ?
N1 C3 C4 . . 122.6(4) ?
N1 C3 C2 . . 112.9(4) ?
C4 C3 C2 . . 124.4(4) ?
C5 C4 C3 . . 119.1(5) ?
C4 C5 C6 . . 118.1(5) ?
C5 C6 C7 . . 120.6(4) ?
N1 C7 C6 . . 121.0(5) ?
C21 C8 C1 . . 114.7(4) ?
C21 C8 P1 . . 115.0(3) ?
C1 C8 P1 . . 105.3(3) ?
C14 C9 C10 . . 120.0(4) ?
C14 C9 P1 . . 119.3(3) ?
C10 C9 P1 . . 120.4(3) ?
C11 C10 C9 . . 119.2(4) ?
C10 C11 C12 . . 120.9(5) ?
C13 C12 C11 . . 119.9(5) ?
C12 C13 C14 . . 120.4(5) ?
C13 C14 C9 . . 119.5(5) ?
C16 C15 C20 . . 120.5(4) ?
C16 C15 P1 . . 119.4(4) ?
C20 C15 P1 . . 119.4(3) ?
C15 C16 C17 . . 118.8(5) ?
C18 C17 C16 . . 120.9(5) ?
C17 C18 C19 . . 120.4(5) ?
C18 C19 C20 . . 119.3(5) ?
C15 C20 C19 . . 120.1(5) ?
C26 C21 C22 . . 119.1(4) ?
C26 C21 C8 . . 120.5(4) ?
C22 C21 C8 . . 120.4(4) ?
C23 C22 C21 . . 120.8(4) ?
C22 C23 C24 . . 119.6(4) ?
C23 C24 C25 . . 120.9(4) ?
C24 C25 C26 . . 118.7(4) ?
C24 C25 C27 . . 119.1(4) ?
C26 C25 C27 . . 122.2(4) ?
C21 C26 C25 . . 121.0(4) ?
C25 C27 C28 . . 115.2(3) ?
C25 C27 P2 . . 111.2(3) ?
C28 C27 P2 . . 105.5(3) ?
C29 C28 C27 . . 115.1(3) ?
C29 C28 Pd2 . . 103.2(3) ?
C27 C28 Pd2 . . 120.6(3) ?
O2 C29 C28 . . 126.4(4) ?
O2 C29 C30 . . 121.2(4) ?
C28 C29 C30 . . 112.4(4) ?
N2 C30 C31 . . 122.8(4) ?
N2 C30 C29 . . 112.8(4) ?
C31 C30 C29 . . 124.3(4) ?
C30 C31 C32 . . 118.9(5) ?
C31 C32 C33 . . 118.3(5) ?
C34 C33 C32 . . 119.5(5) ?
N2 C34 C33 . . 121.8(5) ?
C40 C35 C36 . . 119.4(4) ?
C40 C35 P2 . . 120.2(4) ?
C36 C35 P2 . . 120.2(3) ?
C37 C36 C35 . . 120.0(5) ?
C36 C37 C38 . . 120.6(5) ?
C39 C38 C37 . . 119.9(5) ?
C38 C39 C40 . . 120.2(5) ?
C39 C40 C35 . . 119.9(5) ?
C46 C41 C42 . . 118.8(4) ?
C46 C41 P2 . . 120.1(4) ?
C42 C41 P2 . . 121.0(3) ?
C43 C42 C41 . . 120.2(4) ?
C42 C43 C44 . . 120.6(5) ?
C45 C44 C43 . . 119.6(4) ?
C46 C45 C44 . . 120.3(5) ?
C45 C46 C41 . . 120.5(5) ?
Cl3 C47 Cl4 . . 111.1(3) ?
Cl6 C48 Cl5 . . 111.5(3) ?
Cl7 C49 Cl8 . . 112.0(3) ?
C7 N1 C3 . . 118.5(4) ?
C7 N1 Pd1 . . 128.7(3) ?
C3 N1 Pd1 . . 111.8(3) ?
C34 N2 C30 . . 118.7(4) ?
C34 N2 Pd2 . . 128.1(3) ?
C30 N2 Pd2 . . 113.1(3) ?
C9 P1 C15 . . 108.5(2) ?
C9 P1 C8 . . 107.9(2) ?
C15 P1 C8 . . 112.4(2) ?
C9 P1 S1 . . 113.43(16) ?
C15 P1 S1 . . 108.52(15) ?
C8 P1 S1 . . 106.21(14) ?
C35 P2 C41 . . 108.7(2) ?
C35 P2 C27 . . 109.2(2) ?
C41 P2 C27 . . 108.1(2) ?
C35 P2 S2 . . 110.47(17) ?
C41 P2 S2 . . 112.51(15) ?
C27 P2 S2 . . 107.75(14) ?
P1 S1 Pd1 . . 96.75(6) ?
P2 S2 Pd2 . . 92.61(6) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1457086'
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 Cl3 N O P Pd S'
_chemical_formula_iupac          ?
_chemical_formula_weight         653.24
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7127(5)
_cell_length_b                   11.5076(6)
_cell_length_c                   12.7323(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.963(4)
_cell_angle_gamma                90
_cell_volume                     1368.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3697
_cell_measurement_theta_min      2.9435
_cell_measurement_theta_max      22.2288
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656

_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            37087
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         35.13
_diffrn_reflns_theta_full        35.13
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             12103
_reflns_number_gt                9028
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1103
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_number_reflns         12103
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.311
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3330 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 1.03511(3) 0.48649(3) 0.65033(3) 0.01361(8) Uani d . . . 1 . .
C C1 0.8742(5) 0.3972(4) 0.6897(4) 0.0153(9) Uani d . . . 1 . .
H H1 0.8669 0.4265 0.7619 0.018 Uiso calc U . R 1 . .
C C2 0.7455(6) 0.4395(5) 0.6035(5) 0.0200(12) Uani d . . . 1 . .
C C3 0.7444(6) 0.5671(5) 0.5850(5) 0.0179(11) Uani d . . . 1 . .
C C4 0.6235(7) 0.6352(6) 0.5480(5) 0.0282(14) Uani d . . . 1 . .
H H4 0.5304 0.603 0.5354 0.034 Uiso calc U . R 1 . .
C C5 0.6426(7) 0.7517(6) 0.5300(5) 0.0335(15) Uani d . . . 1 . .
H H5 0.5619 0.8013 0.5056 0.04 Uiso calc U . R 1 . .
C C6 0.7798(7) 0.7963(5) 0.5474(5) 0.0292(14) Uani d . . . 1 . .
H H6 0.7939 0.8763 0.5353 0.035 Uiso calc U . R 1 . .
C C7 0.8955(6) 0.7225(5) 0.5828(5) 0.0217(11) Uani d . . . 1 . .
H H7 0.9896 0.7522 0.5935 0.026 Uiso calc U . R 1 . .
C C8 0.8849(5) 0.2637(5) 0.6961(4) 0.0165(10) Uani d . . . 1 . .
H H8 0.8799 0.2358 0.6208 0.02 Uiso calc U . R 1 . .
C C9 0.7648(5) 0.2038(5) 0.7295(4) 0.0168(10) Uani d . . . 1 . .
C C10 0.7124(6) 0.0978(5) 0.6802(4) 0.0208(11) Uani d . . . 1 . .
H H10 0.7572 0.0616 0.6313 0.025 Uiso calc U . R 1 . .
C C11 0.5945(6) 0.0458(5) 0.7032(5) 0.0274(13) Uani d . . . 1 . .
H H11 0.5592 -0.0259 0.6694 0.033 Uiso calc U . R 1 . .
C C12 0.5294(6) 0.0964(6) 0.7735(5) 0.0287(13) Uani d . . . 1 . .
H H12 0.4487 0.0603 0.7881 0.034 Uiso calc U . R 1 . .
C C13 0.5809(6) 0.2009(6) 0.8239(6) 0.0308(14) Uani d . . . 1 . .
H H13 0.5356 0.2363 0.873 0.037 Uiso calc U . R 1 . .
C C14 0.6989(6) 0.2531(5) 0.8021(5) 0.0242(12) Uani d . . . 1 . .
H H14 0.7349 0.3239 0.8376 0.029 Uiso calc U . R 1 . .
C C15 1.1217(5) 0.0880(4) 0.7729(4) 0.0153(9) Uani d . . . 1 . .
C C16 1.1058(6) 0.0384(5) 0.6695(5) 0.0201(11) Uani d . . . 1 . .
H H16 1.0547 0.0786 0.6055 0.024 Uiso calc U . R 1 . .
C C17 1.1649(7) -0.0695(5) 0.6617(5) 0.0242(12) Uani d . . . 1 . .
H H17 1.1572 -0.1023 0.5918 0.029 Uiso calc U . R 1 . .
C C18 1.2356(6) -0.1301(5) 0.7552(5) 0.0241(12) Uani d . . . 1 . .
H H18 1.2735 -0.2051 0.7491 0.029 Uiso calc U . R 1 . .
C C19 1.2510(6) -0.0817(5) 0.8575(5) 0.0208(11) Uani d . . . 1 . .
H H19 1.2999 -0.1233 0.9213 0.025 Uiso calc U . R 1 . .
C C20 1.1951(6) 0.0276(4) 0.8665(5) 0.0172(10) Uani d . . . 1 . .
H H20 1.2067 0.0614 0.9365 0.021 Uiso calc U . R 1 . .
C C21 1.0772(5) 0.2714(4) 0.9198(4) 0.0169(10) Uani d . . . 1 . .
C C22 1.0062(6) 0.2019(5) 0.9790(5) 0.0227(11) Uani d . . . 1 . .
H H22 0.9542 0.1352 0.9461 0.027 Uiso calc U . R 1 . .
C C23 1.0127(6) 0.2312(6) 1.0857(5) 0.0254(12) Uani d . . . 1 . .
H H23 0.9648 0.1848 1.1264 0.03 Uiso calc U . R 1 . .
C C24 1.0897(6) 0.3288(6) 1.1334(5) 0.0283(13) Uani d . . . 1 . .
H H24 1.0937 0.3486 1.2066 0.034 Uiso calc U . R 1 . .
C C25 1.1600(7) 0.3969(6) 1.0757(5) 0.0284(13) Uani d . . . 1 . .
H H25 1.2127 0.4631 1.1091 0.034 Uiso calc U . R 1 . .
C C26 1.1533(6) 0.3681(5) 0.9678(5) 0.0207(11) Uani d . . . 1 . .
H H26 1.2011 0.415 0.9274 0.025 Uiso calc U . R 1 . .
C C27 0.4871(7) 0.5394(6) 0.8209(6) 0.0353(15) Uani d . . . 1 . .
H H27A 0.4923 0.4535 0.8238 0.042 Uiso calc U . R 1 . .
H H27B 0.4225 0.562 0.7492 0.042 Uiso calc U . R 1 . .
Cl Cl1 1.20801(13) 0.59572(11) 0.58866(11) 0.0183(2) Uani d . . . 1 . .
Cl Cl2 0.4168(2) 0.5908(2) 0.92612(17) 0.0492(5) Uani d . . . 1 . .
Cl Cl3 0.65924(18) 0.59672(18) 0.83397(14) 0.0382(4) Uani d . . . 1 . .
N N1 0.8779(4) 0.6100(4) 0.6024(4) 0.0171(9) Uani d . . . 1 . .
O O1 0.6544(4) 0.3765(4) 0.5462(4) 0.0291(10) Uani d . . . 1 . .
P P1 1.06712(13) 0.23673(12) 0.77933(11) 0.0138(2) Uani d . . . 1 . .
S S1 1.19258(13) 0.33700(12) 0.71451(11) 0.0166(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C1 . 2.045(5) ?
Pd1 N1 . 2.052(4) ?
Pd1 S1 . 2.2976(13) ?
Pd1 Cl1 . 2.3963(12) ?
C1 C2 . 1.499(8) ?
C1 C8 . 1.540(7) ?
C2 O1 . 1.219(7) ?
C2 C3 . 1.487(8) ?
C3 N1 . 1.348(7) ?
C3 C4 . 1.382(8) ?
C4 C5 . 1.381(10) ?
C5 C6 . 1.387(9) ?
C6 C7 . 1.383(8) ?
C7 N1 . 1.338(7) ?
C8 C9 . 1.513(7) ?
C8 P1 . 1.823(5) ?
C9 C14 . 1.383(7) ?
C9 C10 . 1.401(8) ?
C10 C11 . 1.392(7) ?
C11 C12 . 1.361(9) ?
C12 C13 . 1.390(10) ?
C13 C14 . 1.388(8) ?
C15 C20 . 1.394(7) ?
C15 C16 . 1.403(7) ?
C15 P1 . 1.800(5) ?
C16 C17 . 1.383(7) ?
C17 C18 . 1.388(9) ?
C18 C19 . 1.385(8) ?
C19 C20 . 1.388(7) ?
C21 C26 . 1.382(8) ?
C21 C22 . 1.404(8) ?
C21 P1 . 1.808(6) ?
C22 C23 . 1.385(8) ?
C23 C24 . 1.392(9) ?
C24 C25 . 1.377(9) ?
C25 C26 . 1.398(8) ?
C27 Cl3 . 1.762(7) ?
C27 Cl2 . 1.764(7) ?
P1 S1 . 2.0126(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pd1 N1 . . 82.21(19) ?
C1 Pd1 S1 . . 90.89(15) ?
N1 Pd1 S1 . . 172.93(13) ?
C1 Pd1 Cl1 . . 174.72(15) ?
N1 Pd1 Cl1 . . 94.04(13) ?
S1 Pd1 Cl1 . . 92.94(5) ?
C2 C1 C8 . . 113.1(4) ?
C2 C1 Pd1 . . 101.4(3) ?
C8 C1 Pd1 . . 118.0(3) ?
O1 C2 C3 . . 121.3(6) ?
O1 C2 C1 . . 124.6(6) ?
C3 C2 C1 . . 113.9(5) ?
N1 C3 C4 . . 122.5(6) ?
N1 C3 C2 . . 111.8(5) ?
C4 C3 C2 . . 125.7(6) ?
C5 C4 C3 . . 117.9(6) ?
C4 C5 C6 . . 120.0(6) ?
C7 C6 C5 . . 118.9(6) ?
N1 C7 C6 . . 121.4(5) ?
C9 C8 C1 . . 115.0(4) ?
C9 C8 P1 . . 117.3(4) ?
C1 C8 P1 . . 104.0(3) ?
C14 C9 C10 . . 118.6(5) ?
C14 C9 C8 . . 122.4(5) ?
C10 C9 C8 . . 118.9(5) ?
C11 C10 C9 . . 119.9(5) ?
C12 C11 C10 . . 120.8(6) ?
C11 C12 C13 . . 120.0(5) ?
C14 C13 C12 . . 119.6(6) ?
C9 C14 C13 . . 121.0(6) ?
C20 C15 C16 . . 119.9(5) ?
C20 C15 P1 . . 121.5(4) ?
C16 C15 P1 . . 118.1(4) ?
C17 C16 C15 . . 119.5(6) ?
C16 C17 C18 . . 120.4(6) ?
C19 C18 C17 . . 120.3(5) ?
C18 C19 C20 . . 119.9(6) ?
C19 C20 C15 . . 120.0(5) ?
C26 C21 C22 . . 120.2(5) ?
C26 C21 P1 . . 119.5(4) ?
C22 C21 P1 . . 120.3(4) ?
C23 C22 C21 . . 119.4(6) ?
C22 C23 C24 . . 119.9(6) ?
C25 C24 C23 . . 120.9(6) ?
C24 C25 C26 . . 119.6(6) ?
C21 C26 C25 . . 120.0(5) ?
Cl3 C27 Cl2 . . 111.0(4) ?
C7 N1 C3 . . 119.4(5) ?
C7 N1 Pd1 . . 127.0(4) ?
C3 N1 Pd1 . . 113.5(4) ?
C15 P1 C21 . . 108.6(2) ?
C15 P1 C8 . . 112.7(2) ?
C21 P1 C8 . . 108.5(2) ?
C15 P1 S1 . . 107.90(17) ?
C21 P1 S1 . . 113.87(18) ?
C8 P1 S1 . . 105.33(18) ?
P1 S1 Pd1 . . 98.99(6) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DCM, n-hexane'
