# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_674
_database_code_depnum_ccdc_archive 'CCDC 1920683'
loop_
_audit_author_name
_audit_author_address
'Xiao-Li Zhao'
;East China Normal University
China
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 Cl2 O4 P2 Pd S'
_chemical_formula_sum            'C42 H38 Cl2 O4 P2 Pd S'
_chemical_formula_weight         878.02
_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 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7161(2)
_cell_length_b                   13.98050(10)
_cell_length_c                   19.1927(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.6360(10)
_cell_angle_gamma                90
_cell_volume                     4319.34(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40984
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1770
_cell_measurement_theta_min      4.1150
_shelx_estimated_absorpt_T_max   0.349
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    6.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.610
_diffrn_reflns_theta_min         3.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -53.00   1.00    3.00    --    0.00 -46.00  53.00   33
  2  ω    -20.00  42.00   1.00    3.00    --    0.00  46.00-156.00   62
  3  ω     76.00 184.00   1.00    3.00    --   95.80  46.00-156.00  108
  4  ω     41.00  67.00   1.00    3.00    --   95.80 -46.00  53.00   26
  5  ω    -17.00  89.00   1.00    3.00    --    0.00  77.00 120.00  106
  6  ω    -17.00  89.00   1.00    3.00    --    0.00  38.00 -90.00  106
  7  ω    -78.00 -39.00   1.00    3.00    --    0.00 -19.00 150.00   39
  8  ω    -17.00  28.00   1.00    3.00    --    0.00  38.00 -30.00   45
  9  ω    -19.00  10.00   1.00    3.00    --    0.00  38.00  30.00   29
 10  ω     14.00  84.00   1.00    3.00    --    0.00  57.00  90.00   70
 11  ω     28.00  85.00   1.00    3.00    --    0.00  38.00   0.00   57
 12  ω     57.00  84.00   1.00    3.00    --    0.00  38.00  90.00   27
 13  ω     33.00  83.00   1.00    3.00    --    0.00  38.00  30.00   50
 14  ω    -22.00  51.00   1.00    3.00    --    0.00  82.00  30.00   73
 15  ω     38.00  89.00   1.00    3.00    --    0.00  38.00 -30.00   51
 16  ω    -15.00  11.00   1.00    3.00    --    0.00  38.00   0.00   26
 17  ω    -18.00  53.00   1.00    3.00    --    0.00  38.00  90.00   71
 18  ω    -31.00  23.00   1.00    3.00    --    0.00 -19.00 150.00   54
 19  ω     63.00 105.00   1.00    3.00    --   95.80  82.00  30.00   42
 20  ω     75.00 101.00   1.00    3.00    --   95.80  45.00  90.00   26
 21  ω    140.00 166.00   1.00    3.00    --   95.80  68.00-154.17   26
 22  ω     68.00  94.00   1.00    3.00    --   95.80  68.00-154.17   26
 23  ω    137.00 175.00   1.00    3.00    --   95.80  61.00 -30.00   38
 24  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 150.00   26
 25  ω     63.00  89.00   1.00    3.00    --   95.80  81.00 -16.86   26
 26  ω     65.00  91.00   1.00    3.00    --   95.80  77.00-180.00   26
 27  ω     63.00  89.00   1.00    3.00    --   95.80  81.00-107.25   26
 28  ω    103.00 182.00   1.00    3.00    --   95.80  81.00-107.25   79
 29  ω     65.00 108.00   1.00    3.00    --   95.80  77.00   0.00   43
 30  ω     68.00 138.00   1.00    3.00    --   95.80  68.00 -53.09   70
 31  ω     66.00  93.00   1.00    3.00    --   95.80  75.00 -60.59   27
 32  ω     68.00  95.00   1.00    3.00    --   95.80  68.00 149.82   27
 33  ω     65.00 142.00   1.00    3.00    --   95.80  77.00 -90.00   77
 34  ω     64.00  89.00   1.00    3.00    --   95.80  82.00  90.00   25
 35  ω     72.00 135.00   1.00    3.00    --   95.80  61.00 -30.00   63
 36  ω     63.00  89.00   1.00    3.00    --   95.80  82.00-150.00   26
 37  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 -30.00   26
 38  ω    145.00 178.00   1.00    3.00    --   95.80  82.00  77.33   33
 39  ω     89.00 127.00   1.00    3.00    --   95.80 -82.00  60.00   38
 40  ω     63.00  89.00   1.00    3.00    --   95.80  81.00  70.42   26
 41  ω     65.00 119.00   1.00    3.00    --   95.80  77.00 120.00   54
 42  ω     64.00  90.00   1.00    3.00    --   95.80  79.00 106.46   26
 43  ω    135.00 162.00   1.00    3.00    --   95.80  81.00  70.42   27
 44  ω     63.00 184.00   1.00    3.00    --   95.80  82.00-120.00  121
 45  ω     63.00  89.00   1.00    3.00    --   95.80  82.00 -60.00   26
 46  ω     37.00 128.00   1.00    3.00    --   95.80 -82.00 -30.00   91
 47  ω     63.00  90.00   1.00    3.00    --   95.80  82.00 -30.00   27
 48  ω     69.00 185.00   1.00    3.00    --   95.80  66.00 -24.43  116
 49  ω     65.00 101.00   1.00    3.00    --   95.80  78.00-136.76   36
 50  ω     67.00  93.00   1.00    3.00    --   95.80  72.00 -68.60   26
 51  ω     63.00  89.00   1.00    3.00    --   95.80  82.00  77.33   26
 52  ω     63.00  89.00   1.00    3.00    --   95.80  82.00 -90.00   26
 53  ω     63.00  89.00   1.00    3.00    --   95.80  82.00   0.00   26
 54  ω     76.00 185.00   1.00    3.00    --   95.80  48.00  92.59  109
 55  ω     71.00 176.00   1.00    3.00    --   95.80  61.00 120.00  105
 56  ω     65.00  91.00   1.00    3.00    --   95.80  77.00  90.00   26
 57  ω     63.00  89.00   1.00    3.00    --   95.80  82.00-180.00   26
 58  ω     76.00 139.00   1.00    3.00    --   95.80  36.00  38.65   63
 59  ω     93.00 119.00   1.00    3.00    --   95.80  80.00-158.94   26
 60  ω     64.00  90.00   1.00    3.00    --   95.80  80.00-158.94   26
 61  ω     14.00 127.00   1.00    3.00    --   95.80 -82.00 150.00  113
 62  ω     76.00 102.00   1.00    3.00    --   95.80  45.00 -90.00   26
 63  ω    142.00 185.00   1.00    3.00    --   95.80  76.00  23.21   43
 64  ω     76.00 178.00   1.00    3.00    --   95.80  31.00  71.23  102
 65  ω     68.00  94.00   1.00    3.00    --   95.80  68.00 170.20   26
 66  ω    109.00 185.00   1.00    3.00    --   95.80  68.00 170.20   76
 67  ω     19.00 116.00   1.00    3.00    --   95.80 -82.00  28.81   97
 68  ω     10.00 126.00   1.00    3.00    --   95.80 -77.00-180.00  116
 69  ω     65.00  95.00   1.00    3.00    --   95.80  76.00  23.21   30
 70  ω     65.00  91.00   1.00    3.00    --   95.80  77.00-120.00   26
 71  ω     64.00  90.00   1.00    3.00    --   95.80  79.00 124.99   26
 72  ω    139.00 184.00   1.00    3.00    --   95.80  79.00 124.99   45
 73  ω      8.00  66.00   1.00    3.00    --   95.80 -82.00  60.00   58
 74  ω    160.00 185.00   1.00    3.00    --   95.80  82.00  60.00   25
 75  ω     12.00 128.00   1.00    3.00    --   95.80 -82.00-120.00  116
 76  ω     63.00  89.00   1.00    3.00    --   95.80  82.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0761459000
_diffrn_orient_matrix_UB_12      0.0142196000
_diffrn_orient_matrix_UB_13      0.0295859000
_diffrn_orient_matrix_UB_21      -0.0383743000
_diffrn_orient_matrix_UB_22      -0.0929066000
_diffrn_orient_matrix_UB_23      -0.0375884000
_diffrn_orient_matrix_UB_31      0.0433641000
_diffrn_orient_matrix_UB_32      -0.0574961000
_diffrn_orient_matrix_UB_33      0.0683222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8163
_reflns_number_total             8798
_reflns_odcompleteness_completeness 99.95
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         1.052
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+11.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_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 0.54080(2) 0.47327(2) 0.33935(2) 0.01699(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42292(5) 0.39860(6) 0.35492(4) 0.02517(18) Uani 1 1 d . . . . .
Cl2 Cl 0.66175(5) 0.54070(6) 0.32911(4) 0.02197(17) Uani 1 1 d . . . . .
S1 S 0.62112(5) 0.37757(6) 0.49895(4) 0.01884(17) Uani 1 1 d . . . . .
P1 P 0.52594(5) 0.50208(6) 0.77609(4) 0.01779(17) Uani 1 1 d . . . . .
P2 P 0.46274(5) 0.17737(6) 0.67170(4) 0.01725(17) Uani 1 1 d . . . . .
O1 O 0.69505(16) 0.39591(19) 0.55695(14) 0.0280(6) Uani 1 1 d . . . . .
O2 O 0.60190(15) 0.46213(17) 0.45072(13) 0.0215(5) Uani 1 1 d . . . . .
O3 O 0.62217(17) 0.28969(18) 0.46019(15) 0.0299(6) Uani 1 1 d . . . . .
O4 O 0.42843(15) 0.31648(16) 0.78537(13) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.3690(2) 0.2453(2) 0.7653(2) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.3753(2) 0.1825(3) 0.7089(2) 0.0235(7) Uani 1 1 d . . . . .
C3 C 0.3156(2) 0.1110(3) 0.6865(2) 0.0317(9) Uani 1 1 d . . . . .
H3 H 0.318506 0.070777 0.648713 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2522(3) 0.0989(3) 0.7197(2) 0.0364(9) Uani 1 1 d . . . . .
H4 H 0.212683 0.051126 0.704273 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2487(3) 0.1588(3) 0.7757(3) 0.0359(9) Uani 1 1 d . . . . .
H5 H 0.206416 0.150437 0.798230 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3065(2) 0.2315(3) 0.7996(2) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.3017(3) 0.2883(3) 0.8649(2) 0.0342(9) Uani 1 1 d . . . . .
C8 C 0.3624(3) 0.3728(3) 0.8760(2) 0.0286(8) Uani 1 1 d . . . . .
C9 C 0.3608(3) 0.4411(3) 0.9284(2) 0.0330(9) Uani 1 1 d . . . . .
H9 H 0.326479 0.431692 0.958700 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4086(3) 0.5218(3) 0.9364(2) 0.0343(9) Uani 1 1 d . . . . .
H10 H 0.407644 0.565757 0.972495 0.041 Uiso 1 1 calc R . . . .
C11 C 0.4584(2) 0.5376(3) 0.8905(2) 0.0291(8) Uani 1 1 d . . . . .
H11 H 0.489337 0.593694 0.895248 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4633(2) 0.4712(2) 0.83711(19) 0.0224(7) Uani 1 1 d . . . . .
C13 C 0.4165(2) 0.3863(2) 0.83298(18) 0.0220(7) Uani 1 1 d . . . . .
C14 C 0.5750(2) 0.6138(2) 0.81224(18) 0.0213(7) Uani 1 1 d . . . . .
C15 C 0.5308(2) 0.6984(3) 0.7918(2) 0.0298(8) Uani 1 1 d . . . . .
H15 H 0.478406 0.696460 0.759074 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5640(3) 0.7845(3) 0.8197(2) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.533796 0.840489 0.806217 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6424(2) 0.7884(3) 0.8678(2) 0.0288(8) Uani 1 1 d . . . . .
H17 H 0.664542 0.846748 0.887090 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6876(2) 0.7051(3) 0.8871(2) 0.0281(8) Uani 1 1 d . . . . .
H18 H 0.740803 0.707838 0.918364 0.034 Uiso 1 1 calc R . . . .
C19 C 0.6541(2) 0.6174(3) 0.85996(19) 0.0239(7) Uani 1 1 d . . . . .
H19 H 0.684347 0.561454 0.873630 0.029 Uiso 1 1 calc R . . . .
C20 C 0.6094(2) 0.4139(2) 0.79401(19) 0.0211(7) Uani 1 1 d . . . . .
C21 C 0.6277(2) 0.3613(3) 0.8583(2) 0.0261(8) Uani 1 1 d . . . . .
H21 H 0.593695 0.366207 0.889363 0.031 Uiso 1 1 calc R . . . .
C22 C 0.6966(2) 0.3015(3) 0.8757(2) 0.0304(8) Uani 1 1 d . . . . .
H22 H 0.708562 0.266170 0.918324 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7477(2) 0.2945(3) 0.8299(2) 0.0317(9) Uani 1 1 d . . . . .
H23 H 0.794443 0.255485 0.842253 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7292(2) 0.3455(3) 0.7657(2) 0.0316(8) Uani 1 1 d . . . . .
H24 H 0.763111 0.339988 0.734630 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6600(2) 0.4049(2) 0.7475(2) 0.0233(7) Uani 1 1 d . . . . .
H25 H 0.647478 0.438646 0.704201 0.028 Uiso 1 1 calc R . . . .
C26 C 0.5512(2) 0.1346(2) 0.7397(2) 0.0228(7) Uani 1 1 d . . . . .
C27 C 0.5448(3) 0.1052(3) 0.8067(2) 0.0305(8) Uani 1 1 d . . . . .
H27 H 0.495623 0.114760 0.819720 0.037 Uiso 1 1 calc R . . . .
C28 C 0.6122(3) 0.0611(3) 0.8547(2) 0.0384(10) Uani 1 1 d . . . . .
H28 H 0.607529 0.040511 0.899539 0.046 Uiso 1 1 calc R . . . .
C29 C 0.6858(3) 0.0476(3) 0.8365(2) 0.0375(10) Uani 1 1 d . . . . .
H29 H 0.730402 0.017897 0.868826 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6933(3) 0.0785(3) 0.7698(2) 0.0327(9) Uani 1 1 d . . . . .
H30 H 0.743188 0.070647 0.757799 0.039 Uiso 1 1 calc R . . . .
C31 C 0.6267(2) 0.1208(3) 0.7214(2) 0.0270(8) Uani 1 1 d . . . . .
H31 H 0.631423 0.140284 0.676327 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4387(2) 0.0883(2) 0.60108(19) 0.0215(7) Uani 1 1 d . . . . .
C33 C 0.4654(2) -0.0054(3) 0.6160(2) 0.0252(7) Uani 1 1 d . . . . .
H33 H 0.500230 -0.021024 0.661163 0.030 Uiso 1 1 calc R . . . .
C34 C 0.4402(2) -0.0756(3) 0.5637(2) 0.0305(8) Uani 1 1 d . . . . .
H34 H 0.457645 -0.138495 0.573554 0.037 Uiso 1 1 calc R . . . .
C35 C 0.3887(2) -0.0512(3) 0.4964(2) 0.0321(9) Uani 1 1 d . . . . .
H35 H 0.371106 -0.098360 0.461450 0.038 Uiso 1 1 calc R . . . .
C36 C 0.3630(3) 0.0424(3) 0.4807(2) 0.0322(9) Uani 1 1 d . . . . .
H36 H 0.329368 0.057985 0.435043 0.039 Uiso 1 1 calc R . . . .
C37 C 0.3876(2) 0.1132(3) 0.5331(2) 0.0258(7) Uani 1 1 d . . . . .
H37 H 0.370224 0.176084 0.523003 0.031 Uiso 1 1 calc R . . . .
C38 C 0.4800(2) 0.2884(2) 0.63058(19) 0.0195(7) Uani 1 1 d . . . . .
H38A H 0.427949 0.308635 0.597588 0.023 Uiso 1 1 calc R . . . .
H38B H 0.495767 0.336577 0.668197 0.023 Uiso 1 1 calc R . . . .
C39 C 0.5464(2) 0.2857(2) 0.58898(19) 0.0205(7) Uani 1 1 d . . . . .
H39A H 0.601144 0.286122 0.622954 0.025 Uiso 1 1 calc R . . . .
H39B H 0.540772 0.227195 0.560953 0.025 Uiso 1 1 calc R . . . .
C40 C 0.5378(2) 0.3708(2) 0.53899(19) 0.0211(7) Uani 1 1 d . . . . .
H40A H 0.535963 0.428997 0.566102 0.025 Uiso 1 1 calc R . . . .
H40B H 0.485904 0.365938 0.501323 0.025 Uiso 1 1 calc R . . . .
C41 C 0.3247(4) 0.2213(3) 0.9308(3) 0.0498(12) Uani 1 1 d . . . . .
H41A H 0.290931 0.164816 0.920770 0.075 Uiso 1 1 calc GR . . . .
H41B H 0.315350 0.253497 0.972103 0.075 Uiso 1 1 calc GR . . . .
H41C H 0.382215 0.203832 0.940705 0.075 Uiso 1 1 calc GR . . . .
C42 C 0.2126(3) 0.3272(3) 0.8543(3) 0.0444(11) Uani 1 1 d . . . . .
H42A H 0.195848 0.361825 0.809469 0.067 Uiso 1 1 calc GR . . . .
H42B H 0.211401 0.369154 0.893576 0.067 Uiso 1 1 calc GR . . . .
H42C H 0.175135 0.274794 0.853093 0.067 Uiso 1 1 calc GR . . . .


_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 2.3193(8) . ?
Pd1 Cl2 2.2868(8) . ?
Pd1 P1 2.2226(8) 3_666 ?
Pd1 O2 2.112(2) . ?
S1 O1 1.446(3) . ?
S1 O2 1.482(2) . ?
S1 O3 1.439(3) . ?
S1 C40 1.766(3) . ?
P1 C12 1.820(4) . ?
P1 C14 1.813(4) . ?
P1 C20 1.823(4) . ?
P2 C2 1.793(4) . ?
P2 C26 1.790(4) . ?
P2 C32 1.804(4) . ?
P2 C38 1.800(3) . ?
O4 C1 1.386(4) . ?
O4 C13 1.388(4) . ?
C1 C2 1.420(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C6 C7 1.505(5) . ?
C7 C8 1.533(6) . ?
C7 C41 1.537(6) . ?
C7 C42 1.547(6) . ?
C8 C9 1.392(6) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(5) . ?
C12 C13 1.412(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.392(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(5) . ?
C20 C25 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(5) . ?
C26 C31 1.411(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(5) . ?
C32 C37 1.398(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(5) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.532(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.511(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
Cl2 Pd1 Cl1 176.52(3) . . ?
P1 Pd1 Cl1 89.01(3) 3_666 . ?
P1 Pd1 Cl2 93.92(3) 3_666 . ?
O2 Pd1 Cl1 91.85(7) . . ?
O2 Pd1 Cl2 85.39(7) . . ?
O2 Pd1 P1 175.09(7) . 3_666 ?
O1 S1 O2 109.62(15) . . ?
O1 S1 C40 106.58(16) . . ?
O2 S1 C40 104.51(15) . . ?
O3 S1 O1 114.99(17) . . ?
O3 S1 O2 112.88(15) . . ?
O3 S1 C40 107.49(16) . . ?
C12 P1 Pd1 117.19(12) . 3_666 ?
C12 P1 C20 105.17(16) . . ?
C14 P1 Pd1 107.55(11) . 3_666 ?
C14 P1 C12 103.74(16) . . ?
C14 P1 C20 105.41(16) . . ?
C20 P1 Pd1 116.47(12) . 3_666 ?
C2 P2 C32 106.64(17) . . ?
C2 P2 C38 112.62(16) . . ?
C26 P2 C2 108.99(17) . . ?
C26 P2 C32 106.84(16) . . ?
C26 P2 C38 114.12(16) . . ?
C38 P2 C32 107.19(16) . . ?
S1 O2 Pd1 130.93(14) . . ?
C1 O4 C13 117.9(3) . . ?
O4 C1 C2 117.4(3) . . ?
O4 C1 C6 122.8(3) . . ?
C6 C1 C2 119.7(3) . . ?
C1 C2 P2 124.4(3) . . ?
C3 C2 P2 116.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 122.5(4) . . ?
C5 C6 C7 118.1(3) . . ?
C6 C7 C8 109.9(3) . . ?
C6 C7 C41 107.8(3) . . ?
C6 C7 C42 109.9(4) . . ?
C8 C7 C41 110.2(4) . . ?
C8 C7 C42 109.0(3) . . ?
C41 C7 C42 110.0(4) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 118.4(4) . . ?
C13 C8 C7 122.2(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 P1 118.1(3) . . ?
C11 C12 C13 117.2(3) . . ?
C13 C12 P1 124.7(3) . . ?
O4 C13 C8 121.8(3) . . ?
O4 C13 C12 116.9(3) . . ?
C8 C13 C12 121.3(3) . . ?
C15 C14 P1 118.2(3) . . ?
C19 C14 P1 122.3(3) . . ?
C19 C14 C15 119.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P1 119.7(3) . . ?
C25 C20 P1 120.5(3) . . ?
C25 C20 C21 119.5(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 121.4(3) . . ?
C27 C26 C31 119.3(3) . . ?
C31 C26 P2 118.9(3) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P2 120.1(3) . . ?
C33 C32 C37 120.6(3) . . ?
C37 C32 P2 119.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.5 . . ?
C36 C37 C32 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
P2 C38 H38A 108.4 . . ?
P2 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 P2 115.6(2) . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C38 110.7(3) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
S1 C40 H40A 109.3 . . ?
S1 C40 H40B 109.3 . . ?
C39 C40 S1 111.5(2) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C7 C41 H41A 109.5 . . ?
C7 C41 H41B 109.5 . . ?
C7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7 C42 H42A 109.5 . . ?
C7 C42 H42B 109.5 . . ?
C7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 397.1 109.9 ?
2 -0.074 0.325 0.830 8.7 0.0 ?
3 0.074 0.675 0.170 8.7 0.0 ?
4 0.500 0.000 0.000 397.1 109.9 ?
5 0.426 0.175 0.330 8.7 0.0 ?
6 0.574 0.825 0.670 8.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.208
_oxdiff_exptl_absorpt_empirical_full_min 0.325
