# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1533564'
_audit_update_record             
;
2017-02-19 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H70 N2 O8 P2 Pd2 S4, 3(C H2 Cl2)'
_chemical_formula_sum            'C71 H76 Cl6 N2 O8 P2 Pd2 S4'
_chemical_formula_weight         1701.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H38 Cl3 P S2 O4 Pd N'
_chemical_oxdiff_usercomment     colourless
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'

_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                   14.1345(2)
_cell_length_b                   18.0323(2)
_cell_length_c                   14.4143(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.7630(10)
_cell_angle_gamma                90
_cell_volume                     3661.19(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.6480
_cell_measurement_theta_min      2.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 0 0.0778
5 -1 0 0.1238
0 4 -5 0.0565
0 -4 5 0.0835
0 5 3 0.0537
0 -5 -3 0.0987
3 -5 0 0.1166
5 2 1 0.1226

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.14
loop_
_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
-5.0000 1.0000 0.0000 -0.1133 -0.1968 0.1155
5.0000 -1.0000 -0.0000 0.1133 0.1968 -0.1155
-0.0000 4.0000 -5.0000 -0.0788 -0.1517 -0.2376
0.0000 -4.0000 5.0000 0.0788 0.1517 0.2376
0.0000 5.0000 3.0000 -0.2169 0.1145 0.0224
-0.0000 -5.0000 -3.0000 0.2169 -0.1145 -0.0224
3.0000 -5.0000 0.0000 0.2251 0.1041 0.0021
5.0000 2.0000 1.0000 -0.0066 0.2392 -0.1297

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.856
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  29.00   1.00   19.16    --  -10.11 -99.00 -60.00   41
  2  ω     33.00  82.00   1.00   19.16    --   11.82  37.00-120.00   49
  3  ω    -20.00  89.00   1.00   19.16    --   11.82  19.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155241000
_diffrn_orient_matrix_UB_12      -0.0356972000
_diffrn_orient_matrix_UB_13      -0.0127993000
_diffrn_orient_matrix_UB_21      0.0399918000
_diffrn_orient_matrix_UB_22      0.0031652000
_diffrn_orient_matrix_UB_23      0.0328793000
_diffrn_orient_matrix_UB_31      -0.0263569000
_diffrn_orient_matrix_UB_32      -0.0162365000
_diffrn_orient_matrix_UB_33      0.0345382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7191
_reflns_number_total             8839
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         1.712
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8839
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.060
_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)+(0.0228P)²+3.6659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cl4, C92, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim C92 \\sim Cl3: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Fixed Sof: Cl4(0.5) C92(0.5) H92A(0.5) H92B(0.5) Cl3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C91(H91A,H91B), C92(H92A,H92B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C)
;
_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 0.48618(2) 0.62917(2) 0.57491(2) 0.01459(6) Uani 1 1 d . . . . .
S1 S 0.69548(4) 0.59504(4) 0.64110(5) 0.02159(14) Uani 1 1 d . . . . .
S2 S 0.34337(4) 0.53295(3) 0.67711(4) 0.01836(13) Uani 1 1 d . . . . .
P1 P 0.46677(4) 0.74028(3) 0.64026(4) 0.01513(13) Uani 1 1 d . . . . .
O1 O 0.68291(14) 0.62461(13) 0.73217(14) 0.0359(5) Uani 1 1 d . . . . .
O2 O 0.67724(13) 0.51635(11) 0.62623(15) 0.0309(5) Uani 1 1 d . . . . .
O3 O 0.41767(13) 0.54350(10) 0.75090(13) 0.0268(4) Uani 1 1 d . . . . .
O4 O 0.34461(13) 0.46354(10) 0.62605(13) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.48928(15) 0.53704(11) 0.48258(15) 0.0194(5) Uani 1 1 d . . . . .
H1A H 0.4328 0.5349 0.4505 0.023 Uiso 1 1 calc R . . . .
H1B H 0.5314 0.5476 0.4420 0.023 Uiso 1 1 calc R . . . .
C1 C 0.62996(17) 0.64605(14) 0.55712(18) 0.0189(5) Uani 1 1 d . . . . .
H1C H 0.6440 0.6300 0.4955 0.023 Uiso 1 1 calc R . . . .
H1D H 0.6455 0.6983 0.5637 0.023 Uiso 1 1 calc R . . . .
C2 C 0.34312(17) 0.60608(13) 0.59863(18) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.3138 0.6494 0.6239 0.022 Uiso 1 1 calc R . . . .
H2B H 0.3074 0.5927 0.5407 0.022 Uiso 1 1 calc R . . . .
C11 C 0.81549(18) 0.60945(15) 0.61836(19) 0.0218(6) Uani 1 1 d . . . . .
C12 C 0.85186(19) 0.57159(15) 0.5458(2) 0.0275(6) Uani 1 1 d . . . . .
H12 H 0.8154 0.5357 0.5131 0.033 Uiso 1 1 calc R . . . .
C13 C 0.9421(2) 0.58715(16) 0.5222(2) 0.0301(7) Uani 1 1 d . . . . .
H13 H 0.9661 0.5618 0.4730 0.036 Uiso 1 1 calc R . . . .
C14 C 0.99804(19) 0.64004(16) 0.5704(2) 0.0282(6) Uani 1 1 d . . . . .
C15 C 0.96149(19) 0.67630(16) 0.6442(2) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.9990 0.7106 0.6786 0.035 Uiso 1 1 calc R . . . .
C16 C 0.87009(19) 0.66250(16) 0.6679(2) 0.0256(6) Uani 1 1 d . . . . .
H16 H 0.8456 0.6884 0.7163 0.031 Uiso 1 1 calc R . . . .
C17 C 1.0958(2) 0.6577(2) 0.5430(3) 0.0417(8) Uani 1 1 d . . . . .
H17A H 1.1206 0.6157 0.5121 0.063 Uiso 1 1 calc GR . . . .
H17B H 1.1366 0.6692 0.5978 0.063 Uiso 1 1 calc GR . . . .
H17C H 1.0927 0.6996 0.5018 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.23381(18) 0.53719(14) 0.72836(18) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.2225(2) 0.59215(16) 0.7936(2) 0.0285(6) Uani 1 1 d . . . . .
H22 H 0.2721 0.6243 0.8114 0.034 Uiso 1 1 calc R . . . .
C23 C 0.1363(2) 0.59852(17) 0.8320(2) 0.0336(7) Uani 1 1 d . . . . .
H23 H 0.1283 0.6356 0.8754 0.040 Uiso 1 1 calc R . . . .
C24 C 0.0618(2) 0.55070(17) 0.8070(2) 0.0307(7) Uani 1 1 d . . . . .
C25 C 0.0748(2) 0.49705(16) 0.7408(2) 0.0272(6) Uani 1 1 d . . . . .
H25 H 0.0249 0.4653 0.7223 0.033 Uiso 1 1 calc R . . . .
C26 C 0.16044(19) 0.48942(14) 0.70132(19) 0.0224(6) Uani 1 1 d . . . . .
H26 H 0.1683 0.4527 0.6573 0.027 Uiso 1 1 calc R . . . .
C27 C -0.0298(2) 0.5561(2) 0.8532(2) 0.0455(9) Uani 1 1 d . . . . .
H27A H -0.0243 0.5283 0.9102 0.068 Uiso 1 1 calc GR . . . .
H27B H -0.0807 0.5363 0.8124 0.068 Uiso 1 1 calc GR . . . .
H27C H -0.0426 0.6071 0.8664 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.38579(17) 0.79486(13) 0.56232(17) 0.0176(5) Uani 1 1 d . . . . .
C32 C 0.36973(19) 0.86932(14) 0.58097(19) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.4024 0.8916 0.6322 0.027 Uiso 1 1 calc R . . . .
C33 C 0.3061(2) 0.91041(15) 0.5246(2) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.2949 0.9597 0.5390 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2588(2) 0.87836(16) 0.4464(2) 0.0270(6) Uani 1 1 d . . . . .
H34 H 0.2160 0.9061 0.4082 0.032 Uiso 1 1 calc R . . . .
C35 C 0.27561(19) 0.80498(16) 0.42569(19) 0.0251(6) Uani 1 1 d . . . . .
H35 H 0.2448 0.7836 0.3728 0.030 Uiso 1 1 calc R . . . .
C36 C 0.33813(18) 0.76320(15) 0.48343(18) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.3484 0.7136 0.4695 0.024 Uiso 1 1 calc R . . . .
C41 C 0.56754(18) 0.80416(13) 0.66076(18) 0.0190(5) Uani 1 1 d . . . . .
C42 C 0.6055(2) 0.82499(16) 0.7486(2) 0.0275(6) Uani 1 1 d . . . . .
H42 H 0.5803 0.8056 0.8010 0.033 Uiso 1 1 calc R . . . .
C43 C 0.6810(2) 0.87458(17) 0.7591(2) 0.0368(7) Uani 1 1 d . . . . .
H43 H 0.7053 0.8886 0.8185 0.044 Uiso 1 1 calc R . . . .
C44 C 0.7199(2) 0.90309(17) 0.6824(2) 0.0371(8) Uani 1 1 d . . . . .
H44 H 0.7706 0.9361 0.6897 0.045 Uiso 1 1 calc R . . . .
C45 C 0.6833(2) 0.88244(16) 0.5944(2) 0.0348(7) Uani 1 1 d . . . . .
H45 H 0.7095 0.9014 0.5422 0.042 Uiso 1 1 calc R . . . .
C46 C 0.6076(2) 0.83343(15) 0.5838(2) 0.0265(6) Uani 1 1 d . . . . .
H46 H 0.5832 0.8199 0.5243 0.032 Uiso 1 1 calc R . . . .
C51 C 0.41472(19) 0.74019(14) 0.75233(18) 0.0197(5) Uani 1 1 d . . . . .
C52 C 0.3319(2) 0.77880(15) 0.7673(2) 0.0272(6) Uani 1 1 d . . . . .
H52 H 0.2991 0.8037 0.7181 0.033 Uiso 1 1 calc R . . . .
C53 C 0.2981(2) 0.78035(17) 0.8551(2) 0.0376(8) Uani 1 1 d . . . . .
H53 H 0.2424 0.8057 0.8644 0.045 Uiso 1 1 calc R . . . .
C54 C 0.3469(3) 0.74463(18) 0.9276(2) 0.0411(9) Uani 1 1 d . . . . .
H54 H 0.3250 0.7467 0.9866 0.049 Uiso 1 1 calc R . . . .
C55 C 0.4283(3) 0.70564(18) 0.9140(2) 0.0378(8) Uani 1 1 d . . . . .
H55 H 0.4611 0.6816 0.9638 0.045 Uiso 1 1 calc R . . . .
C56 C 0.4619(2) 0.70199(15) 0.82571(19) 0.0269(6) Uani 1 1 d . . . . .
H56 H 0.5156 0.6741 0.8162 0.032 Uiso 1 1 calc R . . . .
Cl1 Cl 0.40235(6) 0.35658(5) 0.83628(6) 0.0458(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50967(8) 0.32370(5) 0.67590(6) 0.0550(3) Uani 1 1 d . . . . .
C91 C 0.5048(2) 0.37534(19) 0.7796(2) 0.0397(8) Uani 1 1 d . . . . .
H91A H 0.5603 0.3640 0.8213 0.048 Uiso 1 1 calc R . . . .
H91B H 0.5066 0.4278 0.7650 0.048 Uiso 1 1 calc R . . . .
Cl4 Cl 0.4228(3) 0.5167(3) 1.0224(5) 0.0790(16) Uani 0.5 1 d . U P A -1
C92 C 0.5183(5) 0.5336(4) 0.9580(5) 0.0429(16) Uani 0.5 1 d . U P A -1
H92A H 0.5460 0.5813 0.9758 0.051 Uiso 0.5 1 calc R . P A -1
H92B H 0.4966 0.5358 0.8925 0.051 Uiso 0.5 1 calc R . P A -1
Cl3 Cl 0.6046(3) 0.4643(2) 0.9758(4) 0.0517(10) Uani 0.5 1 d . U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2405(6) . ?
Pd1 N1 2.131(2) . ?
Pd1 C1 2.092(2) . ?
Pd1 C2 2.120(2) . ?
S1 O1 1.441(2) . ?
S1 O2 1.455(2) . ?
S1 C1 1.727(3) . ?
S1 C11 1.773(3) . ?
S2 O3 1.444(2) . ?
S2 O4 1.4528(18) . ?
S2 C2 1.737(3) . ?
S2 C21 1.772(2) . ?
P1 C31 1.824(3) . ?
P1 C41 1.837(3) . ?
P1 C51 1.830(3) . ?
N1 N1 1.450(4) 3_666 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 C12 1.383(4) . ?
C11 C16 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(4) . ?
C14 C15 1.385(4) . ?
C14 C17 1.502(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.384(4) . ?
C21 C26 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 C25 1.381(4) . ?
C24 C27 1.507(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.392(3) . ?
C31 C36 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.386(4) . ?
C41 C46 1.391(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.394(4) . ?
C51 C56 1.386(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.390(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.396(4) . ?
C56 H56 0.9300 . ?
Cl1 C91 1.754(3) . ?
Cl2 C91 1.767(3) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
Cl4 C92 1.727(9) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 Cl3 1.750(6) . ?

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
N1 Pd1 P1 165.73(6) . . ?
C1 Pd1 P1 94.33(7) . . ?
C1 Pd1 N1 88.07(9) . . ?
C1 Pd1 C2 176.25(10) . . ?
C2 Pd1 P1 87.48(7) . . ?
C2 Pd1 N1 90.97(9) . . ?
O1 S1 O2 117.47(13) . . ?
O1 S1 C1 109.98(13) . . ?
O1 S1 C11 107.83(12) . . ?
O2 S1 C1 109.76(12) . . ?
O2 S1 C11 106.03(12) . . ?
C1 S1 C11 104.94(12) . . ?
O3 S2 O4 116.61(12) . . ?
O3 S2 C2 109.97(12) . . ?
O3 S2 C21 107.14(12) . . ?
O4 S2 C2 108.87(12) . . ?
O4 S2 C21 107.23(11) . . ?
C2 S2 C21 106.51(12) . . ?
C31 P1 Pd1 108.42(8) . . ?
C31 P1 C41 101.50(12) . . ?
C31 P1 C51 105.46(12) . . ?
C41 P1 Pd1 120.54(8) . . ?
C51 P1 Pd1 116.27(8) . . ?
C51 P1 C41 102.82(12) . . ?
Pd1 N1 H1A 107.1 . . ?
Pd1 N1 H1B 107.1 . . ?
N1 N1 Pd1 121.1(2) 3_666 . ?
N1 N1 H1A 107.1 3_666 . ?
N1 N1 H1B 107.1 3_666 . ?
H1A N1 H1B 106.8 . . ?
Pd1 C1 H1C 110.1 . . ?
Pd1 C1 H1D 110.1 . . ?
S1 C1 Pd1 107.84(12) . . ?
S1 C1 H1C 110.1 . . ?
S1 C1 H1D 110.1 . . ?
H1C C1 H1D 108.5 . . ?
Pd1 C2 H2A 110.2 . . ?
Pd1 C2 H2B 110.2 . . ?
S2 C2 Pd1 107.69(12) . . ?
S2 C2 H2A 110.2 . . ?
S2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C12 C11 S1 119.3(2) . . ?
C12 C11 C16 120.2(2) . . ?
C16 C11 S1 120.3(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C17 120.8(3) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 C17 120.7(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 H16 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 S2 117.9(2) . . ?
C26 C21 S2 121.2(2) . . ?
C26 C21 C22 120.8(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C27 120.5(3) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C27 121.2(3) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.9(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 P1 120.4(2) . . ?
C32 C31 C36 118.5(2) . . ?
C36 C31 P1 121.15(19) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.7 . . ?
C42 C41 P1 123.6(2) . . ?
C42 C41 C46 118.3(2) . . ?
C46 C41 P1 118.1(2) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C52 C51 P1 122.7(2) . . ?
C56 C51 P1 118.1(2) . . ?
C56 C51 C52 119.2(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 119.5(3) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
Cl1 C91 Cl2 112.6(2) . . ?
Cl1 C91 H91A 109.1 . . ?
Cl1 C91 H91B 109.1 . . ?
Cl2 C91 H91A 109.1 . . ?
Cl2 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
Cl4 C92 H92A 109.4 . . ?
Cl4 C92 H92B 109.4 . . ?
Cl4 C92 Cl3 111.2(5) . . ?
H92A C92 H92B 108.0 . . ?
Cl3 C92 H92A 109.4 . . ?
Cl3 C92 H92B 109.4 . . ?

_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.873

#===END

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1529833'
_audit_update_record             
;
2017-02-19 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H48 O4 P2 Pd S2, 2(C H Cl3)'
_chemical_formula_sum            'C54 H50 Cl6 O4 P2 Pd S2'
_chemical_formula_weight         1208.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H50 Cl6 O4 P2 Pd S2'
_chemical_oxdiff_usercomment     colourless
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'
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'

_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                   14.1091(8)
_cell_length_b                   18.8980(9)
_cell_length_c                   20.2820(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.162(5)
_cell_angle_gamma                90
_cell_volume                     5376.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      28.6840
_cell_measurement_theta_min      2.5700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0649
-3 0 -5 0.1624
0 1 0 0.0429
3 0 5 0.1614
-5 1 5 0.0168
5 -1 -5 0.0378

_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.055
loop_
_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
0.0000 -1.0002 0.0001 0.0279 0.0250 0.0020
-2.9999 0.0002 -4.9997 -0.0128 -0.0049 0.2438
-0.0000 1.0002 -0.0001 -0.0279 -0.0250 -0.0020
2.9999 -0.0002 4.9997 0.0128 0.0049 -0.2438
-5.0012 0.9975 5.0007 -0.2233 0.1904 0.0297
5.0012 -0.9975 -5.0007 0.2233 -0.1904 -0.0297

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22914
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.731
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  12.00   1.00   69.77    --  -10.11 -57.00 -60.00   88
  2  ω     34.00  99.00   1.00   69.77    --   11.75-179.00-180.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0260330000
_diffrn_orient_matrix_UB_12      -0.0278689000
_diffrn_orient_matrix_UB_13      -0.0130515000
_diffrn_orient_matrix_UB_21      -0.0262917000
_diffrn_orient_matrix_UB_22      -0.0249805000
_diffrn_orient_matrix_UB_23      0.0167637000
_diffrn_orient_matrix_UB_31      -0.0344298000
_diffrn_orient_matrix_UB_32      -0.0019737000
_diffrn_orient_matrix_UB_33      -0.0281095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7709
_reflns_number_total             12605
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         1.714
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         12605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1018
_refine_ls_restrained_S_all      1.059
_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)+(0.0914P)²+40.5693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2675
_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 Ternary CH refined with riding coordinates:
 C91(H91), C92(H92)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83), C85(H85), C86(H86)
2.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C87(H87A,H87B,H87C)
;
_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 0.60213(5) 0.71497(3) 0.20526(3) 0.03116(19) Uani 1 1 d . . . . .
S1 S 0.64913(16) 0.79919(10) 0.33602(9) 0.0358(5) Uani 1 1 d . . . . .
S2 S 0.42198(17) 0.81793(12) 0.16134(10) 0.0432(5) Uani 1 1 d . . . . .
P1 P 0.65631(16) 0.60775(10) 0.25261(9) 0.0337(5) Uani 1 1 d . . . . .
P2 P 0.66419(16) 0.69697(10) 0.10352(9) 0.0323(5) Uani 1 1 d . . . . .
O1 O 0.7376(4) 0.7602(3) 0.3438(3) 0.0476(15) Uani 1 1 d . . . . .
O2 O 0.6498(5) 0.8676(3) 0.3048(3) 0.0450(15) Uani 1 1 d . . . . .
O3 O 0.3946(5) 0.8398(4) 0.2245(3) 0.0557(17) Uani 1 1 d . . . . .
O4 O 0.3771(5) 0.7551(3) 0.1325(3) 0.0521(16) Uani 1 1 d . . . . .
C1 C 0.5595(6) 0.7475(4) 0.2965(3) 0.0336(18) Uani 1 1 d . . . . .
H1A H 0.4996 0.7749 0.2892 0.040 Uiso 1 1 calc R . . . .
H1B H 0.5482 0.7057 0.3240 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5457(6) 0.8117(4) 0.1657(4) 0.0341(18) Uani 1 1 d . . . . .
H2A H 0.5741 0.8510 0.1935 0.041 Uiso 1 1 calc R . . . .
H2B H 0.5651 0.8178 0.1206 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6182(6) 0.5862(4) 0.3334(4) 0.0372(19) Uani 1 1 d . . . . .
C12 C 0.6735(7) 0.6051(4) 0.3914(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.7353 0.6243 0.3890 0.051 Uiso 1 1 calc R . . . .
C13 C 0.6403(8) 0.5967(5) 0.4525(4) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.6792 0.6098 0.4917 0.066 Uiso 1 1 calc R . . . .
C14 C 0.5521(9) 0.5697(5) 0.4567(5) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.5288 0.5650 0.4987 0.074 Uiso 1 1 calc R . . . .
C15 C 0.4961(8) 0.5490(6) 0.3998(5) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.4350 0.5289 0.4029 0.074 Uiso 1 1 calc R . . . .
C16 C 0.5288(7) 0.5576(5) 0.3385(4) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.4897 0.5438 0.2996 0.064 Uiso 1 1 calc R . . . .
C21 C 0.7848(6) 0.5964(4) 0.2671(3) 0.0334(18) Uani 1 1 d . . . . .
C22 C 0.8278(7) 0.5341(4) 0.2916(4) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.7893 0.4955 0.3025 0.055 Uiso 1 1 calc R . . . .
C23 C 0.9256(7) 0.5278(5) 0.3004(5) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.9541 0.4842 0.3151 0.071 Uiso 1 1 calc R . . . .
C24 C 0.9817(7) 0.5839(5) 0.2879(5) 0.058(3) Uani 1 1 d . . . . .
H24 H 1.0491 0.5796 0.2946 0.069 Uiso 1 1 calc R . . . .
C25 C 0.9405(6) 0.6472(5) 0.2654(4) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.9794 0.6864 0.2566 0.050 Uiso 1 1 calc R . . . .
C26 C 0.8423(6) 0.6527(4) 0.2557(3) 0.0358(19) Uani 1 1 d . . . . .
H26 H 0.8141 0.6963 0.2409 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6033(6) 0.5354(4) 0.2015(3) 0.0343(18) Uani 1 1 d . . . . .
C32 C 0.6471(6) 0.4711(4) 0.1917(4) 0.0361(18) Uani 1 1 d . . . . .
H32 H 0.7118 0.4639 0.2087 0.043 Uiso 1 1 calc R . . . .
C33 C 0.5970(7) 0.4176(4) 0.1573(4) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.6268 0.3733 0.1514 0.055 Uiso 1 1 calc R . . . .
C34 C 0.5035(7) 0.4284(5) 0.1316(4) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.4688 0.3912 0.1086 0.066 Uiso 1 1 calc R . . . .
C35 C 0.4603(7) 0.4928(5) 0.1392(4) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.3961 0.5002 0.1212 0.066 Uiso 1 1 calc R . . . .
C36 C 0.5114(7) 0.5471(5) 0.1733(4) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.4829 0.5923 0.1771 0.054 Uiso 1 1 calc R . . . .
C41 C 0.7055(6) 0.6103(4) 0.0777(3) 0.0347(18) Uani 1 1 d . . . . .
C42 C 0.7967(7) 0.5863(4) 0.0993(4) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.8393 0.6162 0.1260 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8261(7) 0.5197(4) 0.0825(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.8886 0.5042 0.0977 0.051 Uiso 1 1 calc R . . . .
C44 C 0.7660(7) 0.4757(4) 0.0440(4) 0.049(2) Uani 1 1 d . . . . .
H44 H 0.7869 0.4302 0.0318 0.059 Uiso 1 1 calc R . . . .
C45 C 0.6740(7) 0.4984(4) 0.0231(4) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.6310 0.4677 -0.0022 0.052 Uiso 1 1 calc R . . . .
C46 C 0.6450(7) 0.5652(4) 0.0391(4) 0.0391(19) Uani 1 1 d . . . . .
H46 H 0.5826 0.5807 0.0234 0.047 Uiso 1 1 calc R . . . .
C51 C 0.7680(6) 0.7544(4) 0.1014(3) 0.0344(19) Uani 1 1 d . . . . .
C52 C 0.7875(6) 0.8061(4) 0.1501(4) 0.0337(18) Uani 1 1 d . . . . .
H52 H 0.7466 0.8109 0.1841 0.040 Uiso 1 1 calc R . . . .
C53 C 0.8649(7) 0.8502(4) 0.1496(4) 0.045(2) Uani 1 1 d . . . . .
H53 H 0.8769 0.8851 0.1832 0.054 Uiso 1 1 calc R . . . .
C54 C 0.9243(7) 0.8442(5) 0.1015(4) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.9778 0.8748 0.1016 0.056 Uiso 1 1 calc R . . . .
C55 C 0.9071(7) 0.7935(5) 0.0520(4) 0.047(2) Uani 1 1 d . . . . .
H55 H 0.9480 0.7898 0.0180 0.056 Uiso 1 1 calc R . . . .
C56 C 0.8295(6) 0.7480(4) 0.0526(4) 0.0380(19) Uani 1 1 d . . . . .
H56 H 0.8185 0.7125 0.0195 0.046 Uiso 1 1 calc R . . . .
C61 C 0.5817(6) 0.7219(4) 0.0311(3) 0.0348(19) Uani 1 1 d . . . . .
C62 C 0.6098(7) 0.7625(4) -0.0209(3) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.6731 0.7802 -0.0185 0.047 Uiso 1 1 calc R . . . .
C63 C 0.5459(7) 0.7773(4) -0.0760(4) 0.043(2) Uani 1 1 d . . . . .
H63 H 0.5651 0.8057 -0.1108 0.052 Uiso 1 1 calc R . . . .
C64 C 0.4548(7) 0.7507(4) -0.0800(4) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.4109 0.7605 -0.1177 0.058 Uiso 1 1 calc R . . . .
C65 C 0.4275(7) 0.7100(4) -0.0293(4) 0.045(2) Uani 1 1 d . . . . .
H65 H 0.3648 0.6910 -0.0324 0.055 Uiso 1 1 calc R . . . .
C66 C 0.4910(6) 0.6963(4) 0.0267(4) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.4710 0.6690 0.0620 0.047 Uiso 1 1 calc R . . . .
C71 C 0.6163(6) 0.8131(4) 0.4174(4) 0.0373(19) Uani 1 1 d . . . . .
C72 C 0.6690(7) 0.7810(5) 0.4712(4) 0.044(2) Uani 1 1 d . . . . .
H72 H 0.7185 0.7488 0.4640 0.053 Uiso 1 1 calc R . . . .
C73 C 0.6497(7) 0.7959(6) 0.5343(4) 0.052(3) Uani 1 1 d . . . . .
H73 H 0.6872 0.7749 0.5709 0.063 Uiso 1 1 calc R . . . .
C74 C 0.5770(7) 0.8407(6) 0.5454(4) 0.053(3) Uani 1 1 d . . . . .
C75 C 0.5211(7) 0.8714(6) 0.4912(4) 0.053(3) Uani 1 1 d . . . . .
H75 H 0.4692 0.9014 0.4984 0.064 Uiso 1 1 calc R . . . .
C76 C 0.5423(6) 0.8576(5) 0.4274(4) 0.044(2) Uani 1 1 d . . . . .
H76 H 0.5057 0.8789 0.3906 0.052 Uiso 1 1 calc R . . . .
C77 C 0.5530(8) 0.8578(9) 0.6149(4) 0.088(5) Uani 1 1 d . . . . .
H77A H 0.5048 0.8245 0.6275 0.132 Uiso 1 1 calc GR . . . .
H77B H 0.5281 0.9062 0.6159 0.132 Uiso 1 1 calc GR . . . .
H77C H 0.6107 0.8538 0.6463 0.132 Uiso 1 1 calc GR . . . .
C81 C 0.3911(6) 0.8892(5) 0.1054(4) 0.042(2) Uani 1 1 d . . . . .
C82 C 0.4130(7) 0.8844(4) 0.0412(4) 0.047(2) Uani 1 1 d . . . . .
H82 H 0.4437 0.8433 0.0270 0.056 Uiso 1 1 calc R . . . .
C83 C 0.3901(7) 0.9397(4) -0.0031(4) 0.050(2) Uani 1 1 d . . . . .
H83 H 0.4071 0.9366 -0.0471 0.060 Uiso 1 1 calc R . . . .
C84 C 0.3430(7) 0.9989(4) 0.0163(4) 0.052(3) Uani 1 1 d . . . . .
C85 C 0.3216(7) 1.0026(5) 0.0812(5) 0.054(3) Uani 1 1 d . . . . .
H85 H 0.2891 1.0429 0.0955 0.065 Uiso 1 1 calc R . . . .
C86 C 0.3465(7) 0.9486(5) 0.1255(4) 0.048(2) Uani 1 1 d . . . . .
H86 H 0.3327 0.9527 0.1702 0.057 Uiso 1 1 calc R . . . .
C87 C 0.3156(9) 1.0576(5) -0.0324(5) 0.067(3) Uani 1 1 d . . . . .
H87A H 0.3717 1.0867 -0.0380 0.100 Uiso 1 1 calc GR . . . .
H87B H 0.2662 1.0871 -0.0157 0.100 Uiso 1 1 calc GR . . . .
H87C H 0.2910 1.0372 -0.0753 0.100 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1848(4) 0.9261(3) 0.2644(2) 0.142(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2501(4) 0.8841(3) 0.3979(3) 0.154(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3617(6) 0.9799(3) 0.3283(4) 0.207(4) Uani 1 1 d . . . . .
C91 C 0.2834(13) 0.9058(9) 0.3212(8) 0.119(6) Uani 1 1 d . . . . .
H91 H 0.3178 0.8646 0.3039 0.143 Uiso 1 1 calc R . . . .
Cl4 Cl 0.2810(4) 0.6059(3) 0.2568(2) 0.1277(16) Uani 1 1 d . . . . .
Cl5 Cl 0.3313(3) 0.7015(3) 0.36545(19) 0.1164(15) Uani 1 1 d . . . . .
Cl6 Cl 0.1843(3) 0.7412(3) 0.2629(2) 0.1354(18) Uani 1 1 d . . . . .
C92 C 0.2854(12) 0.6896(10) 0.2822(6) 0.116(6) Uani 1 1 d . . . . .
H92 H 0.3343 0.7118 0.2566 0.139 Uiso 1 1 calc 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 P1 2.3355(19) . ?
Pd1 P2 2.351(2) . ?
Pd1 C1 2.097(8) . ?
Pd1 C2 2.117(7) . ?
S1 O1 1.443(6) . ?
S1 O2 1.441(6) . ?
S1 C1 1.727(7) . ?
S1 C71 1.781(8) . ?
S2 O3 1.438(7) . ?
S2 O4 1.441(6) . ?
S2 C2 1.742(8) . ?
S2 C81 1.784(8) . ?
P1 C11 1.825(8) . ?
P1 C21 1.818(8) . ?
P1 C31 1.827(7) . ?
P2 C41 1.834(8) . ?
P2 C51 1.827(9) . ?
P2 C61 1.836(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C12 1.386(10) . ?
C11 C16 1.387(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(13) . ?
C16 H16 0.9500 . ?
C21 C22 1.392(10) . ?
C21 C26 1.373(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.363(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(12) . ?
C26 H26 0.9500 . ?
C31 C32 1.387(11) . ?
C31 C36 1.378(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(12) . ?
C36 H36 0.9500 . ?
C41 C42 1.390(11) . ?
C41 C46 1.388(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(11) . ?
C46 H46 0.9500 . ?
C51 C52 1.395(10) . ?
C51 C56 1.391(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(12) . ?
C56 H56 0.9500 . ?
C61 C62 1.394(11) . ?
C61 C66 1.362(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.373(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(10) . ?
C66 H66 0.9500 . ?
C71 C72 1.393(11) . ?
C71 C76 1.372(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.367(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.367(14) . ?
C74 C75 1.408(13) . ?
C74 C77 1.520(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(12) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C82 1.372(12) . ?
C81 C86 1.371(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.393(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.380(13) . ?
C84 C85 1.384(14) . ?
C84 C87 1.507(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(12) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
Cl1 C91 1.751(16) . ?
Cl2 C91 1.723(18) . ?
Cl3 C91 1.78(2) . ?
C91 H91 1.0000 . ?
Cl4 C92 1.662(19) . ?
Cl5 C92 1.756(13) . ?
Cl6 C92 1.737(15) . ?
C92 H92 1.0000 . ?

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
P1 Pd1 P2 95.69(7) . . ?
C1 Pd1 P1 90.2(2) . . ?
C1 Pd1 P2 170.2(2) . . ?
C1 Pd1 C2 87.1(3) . . ?
C2 Pd1 P1 176.5(2) . . ?
C2 Pd1 P2 87.3(2) . . ?
O1 S1 C1 110.1(4) . . ?
O1 S1 C71 106.4(4) . . ?
O2 S1 O1 117.4(4) . . ?
O2 S1 C1 110.0(3) . . ?
O2 S1 C71 106.8(4) . . ?
C1 S1 C71 105.3(4) . . ?
O3 S2 O4 116.8(4) . . ?
O3 S2 C2 109.7(4) . . ?
O3 S2 C81 106.2(4) . . ?
O4 S2 C2 111.1(4) . . ?
O4 S2 C81 107.3(4) . . ?
C2 S2 C81 105.0(4) . . ?
C11 P1 Pd1 116.6(3) . . ?
C11 P1 C31 101.5(4) . . ?
C21 P1 Pd1 116.5(3) . . ?
C21 P1 C11 102.3(4) . . ?
C21 P1 C31 110.1(4) . . ?
C31 P1 Pd1 108.7(2) . . ?
C41 P2 Pd1 122.6(3) . . ?
C41 P2 C61 101.2(3) . . ?
C51 P2 Pd1 108.0(2) . . ?
C51 P2 C41 104.1(4) . . ?
C51 P2 C61 105.6(3) . . ?
C61 P2 Pd1 113.7(3) . . ?
Pd1 C1 H1A 110.1 . . ?
Pd1 C1 H1B 110.1 . . ?
S1 C1 Pd1 108.1(4) . . ?
S1 C1 H1A 110.1 . . ?
S1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
Pd1 C2 H2A 108.7 . . ?
Pd1 C2 H2B 108.7 . . ?
S2 C2 Pd1 114.3(4) . . ?
S2 C2 H2A 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C12 C11 P1 120.7(7) . . ?
C12 C11 C16 118.1(8) . . ?
C16 C11 P1 120.8(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(9) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(9) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(9) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(10) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C22 C21 P1 123.1(7) . . ?
C26 C21 P1 118.6(6) . . ?
C26 C21 C22 118.2(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(9) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(9) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(9) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.2(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C31 P1 125.1(6) . . ?
C36 C31 P1 115.1(6) . . ?
C36 C31 C32 119.7(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(8) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.0(8) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 120.9(6) . . ?
C46 C41 P2 121.0(6) . . ?
C46 C41 C42 118.1(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(8) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(8) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(8) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(8) . . ?
C45 C46 H46 119.5 . . ?
C52 C51 P2 119.8(7) . . ?
C56 C51 P2 121.9(6) . . ?
C56 C51 C52 118.3(8) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(8) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1(9) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(9) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.2(7) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C62 C61 P2 122.6(6) . . ?
C66 C61 P2 118.1(6) . . ?
C66 C61 C62 119.2(7) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(8) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8(8) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.8(7) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(9) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.4(8) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C72 C71 S1 119.4(7) . . ?
C76 C71 S1 120.4(6) . . ?
C76 C71 C72 120.1(8) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.1(9) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.7(8) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C75 119.6(8) . . ?
C73 C74 C77 122.1(9) . . ?
C75 C74 C77 118.3(10) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(9) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 119.9(8) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C81 S2 119.3(6) . . ?
C86 C81 S2 121.2(7) . . ?
C86 C81 C82 119.5(8) . . ?
C81 C82 H82 119.9 . . ?
C81 C82 C83 120.2(9) . . ?
C83 C82 H82 119.9 . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(9) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 C85 118.2(8) . . ?
C83 C84 C87 120.5(9) . . ?
C85 C84 C87 121.3(9) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.1(8) . . ?
C86 C85 H85 119.4 . . ?
C81 C86 C85 120.4(9) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Cl1 C91 Cl3 108.9(9) . . ?
Cl1 C91 H91 108.7 . . ?
Cl2 C91 Cl1 111.8(11) . . ?
Cl2 C91 Cl3 109.9(9) . . ?
Cl2 C91 H91 108.7 . . ?
Cl3 C91 H91 108.7 . . ?
Cl4 C92 Cl5 114.7(9) . . ?
Cl4 C92 Cl6 117.5(11) . . ?
Cl4 C92 H92 104.0 . . ?
Cl5 C92 H92 104.0 . . ?
Cl6 C92 Cl5 110.8(9) . . ?
Cl6 C92 H92 104.0 . . ?

_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 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1529832'
_audit_update_record             
;
2017-02-19 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 O5 P Pd S2'
_chemical_formula_sum            'C34 H35 O5 P Pd S2'
_chemical_formula_weight         725.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H35 O5 Pd S2'
_chemical_oxdiff_usercomment     colorless
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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                   10.5238(4)
_cell_length_b                   12.4909(6)
_cell_length_c                   12.9402(4)
_cell_angle_alpha                89.936(3)
_cell_angle_beta                 81.938(3)
_cell_angle_gamma                78.047(4)
_cell_volume                     1647.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.4720
_cell_measurement_theta_min      2.6710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 0 0.0353
5 2 0 0.0453
1 -1 5 0.0956
-1 1 -5 0.0876
-1 -5 0 0.0315
1 5 0 0.0405
1 0 0 0.0364
-1 5 0 0.0364
0 0 1 0.0991

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.072
loop_
_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
-5.0000 -2.0000 -0.0000 0.0258 0.3333 0.0775
5.0000 2.0000 0.0000 -0.0258 -0.3333 -0.0775
1.0000 -1.0000 5.0000 -0.0230 -0.0825 0.2699
-1.0000 1.0000 -5.0000 0.0230 0.0825 -0.2699
-1.0000 -5.0000 0.0000 -0.2529 0.1086 0.0703
1.0000 5.0000 -0.0000 0.2529 -0.1086 -0.0703
1.0000 0.0000 0.0000 -0.0276 -0.0630 -0.0107
-1.0000 5.0000 -0.0000 0.3081 0.0174 -0.0489
-0.0000 -0.0000 1.0000 0.0121 -0.0057 0.0537

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.944
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  39.00   1.00   36.33    --   11.82 -57.00  30.00   98
  2  ω    -16.00  76.00   1.00   36.33    --   11.82  77.00 -60.00   92
  3  ω    -10.00  79.00   1.00   36.33    --   11.82  57.00-180.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275912000
_diffrn_orient_matrix_UB_12      0.0560945000
_diffrn_orient_matrix_UB_13      0.0121395000
_diffrn_orient_matrix_UB_21      -0.0630001000
_diffrn_orient_matrix_UB_22      -0.0091249000
_diffrn_orient_matrix_UB_23      -0.0057156000
_diffrn_orient_matrix_UB_31      -0.0107362000
_diffrn_orient_matrix_UB_32      -0.0119176000
_diffrn_orient_matrix_UB_33      0.0537342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5960
_reflns_number_total             7775
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.055
_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)+(0.0262P)²+0.1327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0799
_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, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.55470(2) 0.42669(2) 0.77134(2) 0.03460(8) Uani 1 1 d . . . . .
S1 S 0.42905(8) 0.65934(7) 0.87593(5) 0.0482(2) Uani 1 1 d . . . . .
S2 S 0.58390(8) 0.16416(7) 0.76693(7) 0.0529(2) Uani 1 1 d . . . . .
P1 P 0.72216(6) 0.45931(7) 0.66177(5) 0.03533(18) Uani 1 1 d . . . . .
O1 O 0.5568(2) 0.6755(2) 0.88923(18) 0.0712(7) Uani 1 1 d . . . . .
O2 O 0.3595(3) 0.6103(2) 0.96166(15) 0.0719(7) Uani 1 1 d . . . . .
O3 O 0.5909(3) 0.1455(2) 0.65615(18) 0.0840(8) Uani 1 1 d . . . . .
O4 O 0.4542(2) 0.1871(2) 0.8272(2) 0.0745(7) Uani 1 1 d . . . . .
O5 O 0.39397(17) 0.39666(19) 0.88063(15) 0.0513(5) Uani 1 1 d . . . . .
H5A H 0.3902 0.4312 0.9390 0.077 Uiso 1 1 d GR . . . .
H5B H 0.4045 0.3276 0.8919 0.077 Uiso 1 1 d GR . . . .
C1 C 0.4382(2) 0.5831(2) 0.7625(2) 0.0394(7) Uani 1 1 d . . . . .
H1A H 0.4753 0.6202 0.7034 0.047 Uiso 1 1 calc R . . . .
H1B H 0.3507 0.5769 0.7516 0.047 Uiso 1 1 calc R . . . .
C2 C 0.6630(3) 0.2670(2) 0.7926(2) 0.0397(7) Uani 1 1 d . . . . .
H2A H 0.7465 0.2559 0.7473 0.048 Uiso 1 1 calc R . . . .
H2B H 0.6811 0.2617 0.8642 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3310(3) 0.7894(3) 0.8573(2) 0.0491(8) Uani 1 1 d . . . . .
C12 C 0.3867(4) 0.8689(3) 0.8052(2) 0.0596(9) Uani 1 1 d . . . . .
H12 H 0.4767 0.8559 0.7833 0.072 Uiso 1 1 calc R . . . .
C13 C 0.3087(5) 0.9672(3) 0.7858(3) 0.0759(12) Uani 1 1 d . . . . .
H13 H 0.3467 1.0196 0.7495 0.091 Uiso 1 1 calc R . . . .
C14 C 0.1755(5) 0.9901(4) 0.8187(4) 0.0834(13) Uani 1 1 d . . . . .
C15 C 0.1229(4) 0.9106(4) 0.8721(4) 0.0901(15) Uani 1 1 d . . . . .
H15 H 0.0333 0.9247 0.8961 0.108 Uiso 1 1 calc R . . . .
C16 C 0.1986(3) 0.8108(3) 0.8912(3) 0.0722(11) Uani 1 1 d . . . . .
H16 H 0.1603 0.7581 0.9268 0.087 Uiso 1 1 calc R . . . .
C17 C 0.0905(5) 1.0992(4) 0.7973(5) 0.134(2) Uani 1 1 d . . . . .
H17A H 0.0377 1.1301 0.8611 0.202 Uiso 1 1 calc GR . . . .
H17B H 0.0345 1.0884 0.7474 0.202 Uiso 1 1 calc GR . . . .
H17C H 0.1454 1.1481 0.7699 0.202 Uiso 1 1 calc GR . . . .
C21 C 0.6683(3) 0.0422(3) 0.8166(2) 0.0425(7) Uani 1 1 d . . . . .
C22 C 0.6420(3) 0.0201(3) 0.9208(2) 0.0489(8) Uani 1 1 d . . . . .
H22 H 0.5847 0.0716 0.9663 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7010(3) -0.0783(3) 0.9570(2) 0.0509(8) Uani 1 1 d . . . . .
H23 H 0.6829 -0.0928 1.0274 0.061 Uiso 1 1 calc R . . . .
C24 C 0.7862(3) -0.1563(3) 0.8916(2) 0.0467(7) Uani 1 1 d . . . . .
C25 C 0.8138(3) -0.1313(3) 0.7888(3) 0.0600(9) Uani 1 1 d . . . . .
H25 H 0.8736 -0.1820 0.7441 0.072 Uiso 1 1 calc R . . . .
C26 C 0.7558(3) -0.0336(3) 0.7498(2) 0.0548(9) Uani 1 1 d . . . . .
H26 H 0.7752 -0.0187 0.6796 0.066 Uiso 1 1 calc R . . . .
C27 C 0.8453(3) -0.2648(3) 0.9328(3) 0.0750(11) Uani 1 1 d . . . . .
H27A H 0.8303 -0.2613 1.0078 0.112 Uiso 1 1 calc GR . . . .
H27B H 0.9380 -0.2821 0.9090 0.112 Uiso 1 1 calc GR . . . .
H27C H 0.8055 -0.3205 0.9080 0.112 Uiso 1 1 calc GR . . . .
C31 C 0.7922(3) 0.3465(3) 0.56795(19) 0.0428(7) Uani 1 1 d . . . . .
C32 C 0.7086(3) 0.3052(3) 0.5126(2) 0.0601(9) Uani 1 1 d . . . . .
H32 H 0.6193 0.3360 0.5233 0.072 Uiso 1 1 calc R . . . .
C33 C 0.7564(4) 0.2186(4) 0.4417(3) 0.0752(12) Uani 1 1 d . . . . .
H33 H 0.6996 0.1925 0.4040 0.090 Uiso 1 1 calc R . . . .
C34 C 0.8874(4) 0.1711(4) 0.4272(3) 0.0831(13) Uani 1 1 d . . . . .
H34 H 0.9195 0.1125 0.3800 0.100 Uiso 1 1 calc R . . . .
C35 C 0.9710(4) 0.2101(4) 0.4822(3) 0.0801(12) Uani 1 1 d . . . . .
H35 H 1.0598 0.1774 0.4726 0.096 Uiso 1 1 calc R . . . .
C36 C 0.9241(3) 0.2983(3) 0.5527(2) 0.0589(9) Uani 1 1 d . . . . .
H36 H 0.9817 0.3248 0.5894 0.071 Uiso 1 1 calc R . . . .
C41 C 0.8577(2) 0.4767(2) 0.72949(19) 0.0371(7) Uani 1 1 d . . . . .
C42 C 0.8645(3) 0.4379(2) 0.8288(2) 0.0430(7) Uani 1 1 d . . . . .
H42 H 0.7964 0.4088 0.8636 0.052 Uiso 1 1 calc R . . . .
C43 C 0.9737(3) 0.4425(3) 0.8764(3) 0.0581(9) Uani 1 1 d . . . . .
H43 H 0.9800 0.4139 0.9424 0.070 Uiso 1 1 calc R . . . .
C44 C 1.0717(3) 0.4885(3) 0.8274(3) 0.0691(11) Uani 1 1 d . . . . .
H44 H 1.1448 0.4906 0.8596 0.083 Uiso 1 1 calc R . . . .
C45 C 1.0628(3) 0.5315(3) 0.7307(3) 0.0682(11) Uani 1 1 d . . . . .
H45 H 1.1284 0.5650 0.6984 0.082 Uiso 1 1 calc R . . . .
C46 C 0.9563(3) 0.5252(3) 0.6811(2) 0.0566(9) Uani 1 1 d . . . . .
H46 H 0.9510 0.5537 0.6150 0.068 Uiso 1 1 calc R . . . .
C51 C 0.6963(2) 0.5795(3) 0.58161(19) 0.0399(7) Uani 1 1 d . . . . .
C52 C 0.6833(3) 0.6822(3) 0.6274(2) 0.0533(8) Uani 1 1 d . . . . .
H52 H 0.6902 0.6882 0.6980 0.064 Uiso 1 1 calc R . . . .
C53 C 0.6601(3) 0.7758(3) 0.5701(3) 0.0625(9) Uani 1 1 d . . . . .
H53 H 0.6519 0.8440 0.6020 0.075 Uiso 1 1 calc R . . . .
C54 C 0.6493(3) 0.7681(4) 0.4654(3) 0.0687(10) Uani 1 1 d . . . . .
H54 H 0.6336 0.8309 0.4266 0.082 Uiso 1 1 calc R . . . .
C55 C 0.6618(3) 0.6673(4) 0.4193(3) 0.0697(11) Uani 1 1 d . . . . .
H55 H 0.6552 0.6618 0.3487 0.084 Uiso 1 1 calc R . . . .
C56 C 0.6842(3) 0.5735(3) 0.4766(2) 0.0542(9) Uani 1 1 d . . . . .
H56 H 0.6912 0.5056 0.4443 0.065 Uiso 1 1 calc 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 P1 2.2084(7) . ?
Pd1 O5 2.1430(18) . ?
Pd1 C1 2.093(3) . ?
Pd1 C2 2.121(3) . ?
S1 O1 1.433(2) . ?
S1 O2 1.449(2) . ?
S1 C1 1.731(3) . ?
S1 C11 1.771(3) . ?
S2 O3 1.442(2) . ?
S2 O4 1.447(2) . ?
S2 C2 1.725(3) . ?
S2 C21 1.766(3) . ?
P1 C31 1.823(3) . ?
P1 C41 1.825(2) . ?
P1 C51 1.819(3) . ?
O5 H5A 0.8617 . ?
O5 H5B 0.8613 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 C12 1.383(5) . ?
C11 C16 1.371(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(6) . ?
C14 C15 1.375(6) . ?
C14 C17 1.516(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.378(4) . ?
C21 C26 1.381(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 C25 1.371(4) . ?
C24 C27 1.500(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.385(4) . ?
C31 C36 1.381(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9300 . ?
C41 C42 1.379(4) . ?
C41 C46 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.387(4) . ?
C51 C56 1.386(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.368(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(5) . ?
C56 H56 0.9300 . ?

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
O5 Pd1 P1 178.64(6) . . ?
C1 Pd1 P1 94.70(8) . . ?
C1 Pd1 O5 85.19(9) . . ?
C1 Pd1 C2 175.15(10) . . ?
C2 Pd1 P1 89.79(8) . . ?
C2 Pd1 O5 90.28(9) . . ?
O1 S1 O2 116.51(15) . . ?
O1 S1 C1 110.05(14) . . ?
O1 S1 C11 107.44(15) . . ?
O2 S1 C1 109.04(14) . . ?
O2 S1 C11 107.15(15) . . ?
C1 S1 C11 106.10(13) . . ?
O3 S2 O4 116.56(16) . . ?
O3 S2 C2 111.27(15) . . ?
O3 S2 C21 106.79(15) . . ?
O4 S2 C2 108.53(14) . . ?
O4 S2 C21 105.70(15) . . ?
C2 S2 C21 107.48(13) . . ?
C31 P1 Pd1 112.62(10) . . ?
C31 P1 C41 104.89(13) . . ?
C41 P1 Pd1 111.74(9) . . ?
C51 P1 Pd1 118.58(9) . . ?
C51 P1 C31 104.12(13) . . ?
C51 P1 C41 103.60(13) . . ?
Pd1 O5 H5A 110.3 . . ?
Pd1 O5 H5B 109.7 . . ?
H5A O5 H5B 108.8 . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
S1 C1 Pd1 110.73(13) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
Pd1 C2 H2A 108.8 . . ?
Pd1 C2 H2B 108.8 . . ?
S2 C2 Pd1 113.83(13) . . ?
S2 C2 H2A 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C12 C11 S1 120.2(3) . . ?
C16 C11 S1 120.3(3) . . ?
C16 C11 C12 119.5(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.7(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C17 121.2(5) . . ?
C15 C14 C13 117.5(4) . . ?
C15 C14 C17 121.4(5) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 119.6(4) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 S2 120.0(2) . . ?
C22 C21 C26 120.0(3) . . ?
C26 C21 S2 119.9(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C27 120.4(3) . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C27 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 P1 118.5(2) . . ?
C36 C31 P1 122.7(2) . . ?
C36 C31 C32 118.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P1 119.7(2) . . ?
C42 C41 C46 119.5(2) . . ?
C46 C41 P1 120.8(2) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C52 C51 P1 119.2(2) . . ?
C56 C51 P1 122.8(3) . . ?
C56 C51 C52 118.0(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.6 . . ?

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
O5 H5A O2 0.86 2.21 2.802(3) 126.0 .
O5 H5B O4 0.86 1.89 2.632(3) 144.0 .

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 P1 C31 C32 50.7(3) . . . . ?
Pd1 P1 C31 C36 -126.9(3) . . . . ?
Pd1 P1 C41 C42 19.2(3) . . . . ?
Pd1 P1 C41 C46 -162.9(2) . . . . ?
Pd1 P1 C51 C52 74.1(2) . . . . ?
Pd1 P1 C51 C56 -103.6(2) . . . . ?
S1 C11 C12 C13 176.2(2) . . . . ?
S1 C11 C16 C15 -177.2(3) . . . . ?
S2 C21 C22 C23 175.3(2) . . . . ?
S2 C21 C26 C25 -175.6(2) . . . . ?
P1 C31 C32 C33 -179.0(3) . . . . ?
P1 C31 C36 C35 177.9(3) . . . . ?
P1 C41 C42 C43 174.3(2) . . . . ?
P1 C41 C46 C45 -175.8(3) . . . . ?
P1 C51 C52 C53 -178.3(2) . . . . ?
P1 C51 C56 C55 178.6(3) . . . . ?
O1 S1 C1 Pd1 63.05(19) . . . . ?
O1 S1 C11 C12 33.7(3) . . . . ?
O1 S1 C11 C16 -148.6(3) . . . . ?
O2 S1 C1 Pd1 -65.90(17) . . . . ?
O2 S1 C11 C12 159.6(2) . . . . ?
O2 S1 C11 C16 -22.6(3) . . . . ?
O3 S2 C2 Pd1 76.62(19) . . . . ?
O3 S2 C21 C22 -157.8(2) . . . . ?
O3 S2 C21 C26 19.0(3) . . . . ?
O4 S2 C2 Pd1 -52.91(18) . . . . ?
O4 S2 C21 C22 -33.0(3) . . . . ?
O4 S2 C21 C26 143.8(2) . . . . ?
C1 S1 C11 C12 -84.0(3) . . . . ?
C1 S1 C11 C16 93.8(3) . . . . ?
C2 S2 C21 C22 82.7(3) . . . . ?
C2 S2 C21 C26 -100.4(3) . . . . ?
C11 S1 C1 Pd1 178.99(14) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C12 C13 C14 C17 179.7(3) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C11 0.7(6) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C17 C14 C15 C16 179.3(4) . . . . ?
C21 S2 C2 Pd1 -166.79(13) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C22 C23 C24 C27 -177.8(3) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
C27 C24 C25 C26 177.4(3) . . . . ?
C31 P1 C41 C42 -103.1(2) . . . . ?
C31 P1 C41 C46 74.8(3) . . . . ?
C31 P1 C51 C52 -159.9(2) . . . . ?
C31 P1 C51 C56 22.5(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C36 C31 C32 C33 -1.3(5) . . . . ?
C41 P1 C31 C32 172.5(2) . . . . ?
C41 P1 C31 C36 -5.2(3) . . . . ?
C41 P1 C51 C52 -50.4(3) . . . . ?
C41 P1 C51 C56 132.0(2) . . . . ?
C41 C42 C43 C44 2.3(5) . . . . ?
C42 C41 C46 C45 2.1(5) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 C46 -2.1(6) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C46 C41 C42 C43 -3.6(4) . . . . ?
C51 P1 C31 C32 -79.0(3) . . . . ?
C51 P1 C31 C36 103.4(3) . . . . ?
C51 P1 C41 C42 148.0(2) . . . . ?
C51 P1 C41 C46 -34.2(3) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C51 C56 C55 1.0(4) . . . . ?
C52 C53 C54 C55 -0.1(5) . . . . ?
C53 C54 C55 C56 0.5(5) . . . . ?
C54 C55 C56 C51 -0.9(5) . . . . ?
C56 C51 C52 C53 -0.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1533563'
_audit_update_record             
;
2017-02-19 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H36 N O4 P Pd S2'
_chemical_formula_sum            'C34 H36 N O4 P Pd S2'
_chemical_formula_weight         724.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H36 N O4 P S2 Pd'
_chemical_oxdiff_usercomment     colourless
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'
Pd Pd -0.9988 1.0072 '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'

_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'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   10.5024(5)
_cell_length_b                   12.4119(9)
_cell_length_c                   13.1782(8)
_cell_angle_alpha                91.407(5)
_cell_angle_beta                 99.846(4)
_cell_angle_gamma                103.932(5)
_cell_volume                     1638.87(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8410
_cell_measurement_theta_min      2.6400
_cell_oxdiff_angle_alpha         91.407(5)
_cell_oxdiff_angle_beta          99.846(4)
_cell_oxdiff_angle_gamma         103.932(5)
_cell_oxdiff_length_a            10.5024(5)
_cell_oxdiff_length_b            12.4119(9)
_cell_oxdiff_length_c            13.1782(8)
_cell_oxdiff_measurement_reflns_used 5536
_cell_oxdiff_volume              1638.87(17)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0618
1 -1 0 0.0228
0 1 0 0.0880
0 -1 0 0.0220
-1 5 -5 0.1038
1 -5 5 0.1098

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
loop_
_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
-1.0000 1.0000 -0.0000 -0.0044 0.0676 0.0428
1.0000 -1.0000 0.0000 0.0044 -0.0676 -0.0428
-0.0000 1.0000 -0.0000 -0.0035 0.0527 -0.0264
0.0000 -1.0000 0.0000 0.0035 -0.0527 0.0264
-1.0000 5.0000 -5.0000 -0.2871 0.2646 -0.0123
1.0000 -5.0000 5.0000 0.2871 -0.2646 0.0123

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.889
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  85.00   1.00   19.36    --   11.82  57.00 -60.00   94
  2  ω    -15.00  74.00   1.00   19.36    --   11.82  77.00  60.00   89
  3  ω      2.00  28.00   1.00   19.36    --   11.82 -99.00 150.00   26
  4  ω    -54.00  40.00   1.00   19.36    --   11.82 -57.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008850000
_diffrn_orient_matrix_UB_12      -0.0034995000
_diffrn_orient_matrix_UB_13      0.0537474000
_diffrn_orient_matrix_UB_21      -0.0149134000
_diffrn_orient_matrix_UB_22      0.0526611000
_diffrn_orient_matrix_UB_23      0.0027169000
_diffrn_orient_matrix_UB_31      -0.0691751000
_diffrn_orient_matrix_UB_32      -0.0264144000
_diffrn_orient_matrix_UB_33      -0.0101125000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5628
_reflns_number_total             7775
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.031
_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)+(0.0316P)²+0.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C)
;
_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 0.54504(2) 0.56272(2) 0.22147(2) 0.03463(9) Uani 1 1 d . . . . .
S1 S 0.38688(9) 0.31598(8) 0.12577(6) 0.0502(2) Uani 1 1 d . . . . .
S2 S 0.58218(9) 0.82966(9) 0.23768(7) 0.0522(2) Uani 1 1 d . . . . .
P1 P 0.71591(7) 0.53592(8) 0.33761(6) 0.0356(2) Uani 1 1 d . . . . .
O1 O 0.5101(3) 0.3020(3) 0.1017(2) 0.0801(9) Uani 1 1 d . . . . .
O2 O 0.2999(3) 0.3543(3) 0.04455(19) 0.0835(9) Uani 1 1 d . . . . .
O3 O 0.6079(3) 0.8541(3) 0.34748(19) 0.0809(9) Uani 1 1 d . . . . .
O4 O 0.4438(2) 0.8028(2) 0.1869(2) 0.0690(8) Uani 1 1 d . . . . .
N1 N 0.4036(2) 0.5895(3) 0.09742(19) 0.0480(7) Uani 1 1 d . . . . .
H1A H 0.4444 0.6148 0.0457 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.3631 0.6392 0.1178 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.3434 0.5257 0.0762 0.058 Uiso 1 1 calc GR . . . .
C1 C 0.4190(3) 0.4045(3) 0.2350(2) 0.0367(8) Uani 1 1 d . . . . .
H1D H 0.4603 0.3702 0.2929 0.044 Uiso 1 1 calc R . . . .
H1E H 0.3351 0.4143 0.2500 0.044 Uiso 1 1 calc R . . . .
C2 C 0.6569(3) 0.7255(3) 0.2062(2) 0.0402(8) Uani 1 1 d . . . . .
H2A H 0.7438 0.7376 0.2503 0.048 Uiso 1 1 calc R . . . .
H2B H 0.6709 0.7315 0.1354 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2975(3) 0.1842(3) 0.1543(2) 0.0462(9) Uani 1 1 d . . . . .
C12 C 0.1610(4) 0.1504(4) 0.1263(3) 0.0735(13) Uani 1 1 d . . . . .
H12 H 0.1140 0.1970 0.0912 0.088 Uiso 1 1 calc R . . . .
C13 C 0.0943(4) 0.0473(5) 0.1503(4) 0.0861(15) Uani 1 1 d . . . . .
H13 H 0.0022 0.0247 0.1293 0.103 Uiso 1 1 calc R . . . .
C14 C 0.1585(6) -0.0230(4) 0.2039(4) 0.0797(14) Uani 1 1 d . . . . .
C15 C 0.2943(5) 0.0109(4) 0.2311(3) 0.0711(12) Uani 1 1 d . . . . .
H15 H 0.3406 -0.0357 0.2670 0.085 Uiso 1 1 calc R . . . .
C16 C 0.3636(4) 0.1128(4) 0.2062(3) 0.0564(10) Uani 1 1 d . . . . .
H16 H 0.4561 0.1336 0.2246 0.068 Uiso 1 1 calc R . . . .
C17 C 0.0804(6) -0.1353(5) 0.2278(5) 0.138(3) Uani 1 1 d . . . . .
H17A H 0.1296 -0.1898 0.2194 0.206 Uiso 1 1 calc GR . . . .
H17B H -0.0041 -0.1555 0.1816 0.206 Uiso 1 1 calc GR . . . .
H17C H 0.0659 -0.1319 0.2977 0.206 Uiso 1 1 calc GR . . . .
C21 C 0.6616(3) 0.9504(3) 0.1825(2) 0.0441(8) Uani 1 1 d . . . . .
C22 C 0.6344(4) 0.9588(4) 0.0774(3) 0.0589(10) Uani 1 1 d . . . . .
H22 H 0.5791 0.8988 0.0350 0.071 Uiso 1 1 calc R . . . .
C23 C 0.6882(4) 1.0545(4) 0.0355(3) 0.0600(10) Uani 1 1 d . . . . .
H23 H 0.6688 1.0593 -0.0355 0.072 Uiso 1 1 calc R . . . .
C24 C 0.7706(4) 1.1444(3) 0.0963(3) 0.0541(10) Uani 1 1 d . . . . .
C25 C 0.7995(4) 1.1334(4) 0.2008(3) 0.0637(11) Uani 1 1 d . . . . .
H25 H 0.8566 1.1926 0.2432 0.076 Uiso 1 1 calc R . . . .
C26 C 0.7465(4) 1.0377(4) 0.2439(3) 0.0566(10) Uani 1 1 d . . . . .
H26 H 0.7680 1.0319 0.3146 0.068 Uiso 1 1 calc R . . . .
C27 C 0.8260(4) 1.2505(4) 0.0499(4) 0.0826(13) Uani 1 1 d . . . . .
H27A H 0.8136 1.2374 -0.0236 0.124 Uiso 1 1 calc GR . . . .
H27B H 0.9194 1.2769 0.0777 0.124 Uiso 1 1 calc GR . . . .
H27C H 0.7803 1.3054 0.0658 0.124 Uiso 1 1 calc GR . . . .
C31 C 0.7953(3) 0.6528(3) 0.4315(2) 0.0422(8) Uani 1 1 d . . . . .
C32 C 0.7161(4) 0.6976(4) 0.4856(3) 0.0602(11) Uani 1 1 d . . . . .
H32 H 0.6243 0.6679 0.4727 0.072 Uiso 1 1 calc R . . . .
C33 C 0.7711(5) 0.7853(4) 0.5580(3) 0.0734(13) Uani 1 1 d . . . . .
H33 H 0.7171 0.8125 0.5958 0.088 Uiso 1 1 calc R . . . .
C34 C 0.9053(5) 0.8325(4) 0.5746(3) 0.0851(15) Uani 1 1 d . . . . .
H34 H 0.9424 0.8932 0.6222 0.102 Uiso 1 1 calc R . . . .
C35 C 0.9840(4) 0.7902(4) 0.5211(3) 0.0765(14) Uani 1 1 d . . . . .
H35 H 1.0753 0.8224 0.5325 0.092 Uiso 1 1 calc R . . . .
C36 C 0.9308(3) 0.7005(3) 0.4504(3) 0.0543(10) Uani 1 1 d . . . . .
H36 H 0.9863 0.6720 0.4152 0.065 Uiso 1 1 calc R . . . .
C41 C 0.8494(3) 0.5156(3) 0.2728(2) 0.0361(7) Uani 1 1 d . . . . .
C42 C 0.8588(3) 0.5554(3) 0.1763(2) 0.0425(8) Uani 1 1 d . . . . .
H42 H 0.7935 0.5879 0.1429 0.051 Uiso 1 1 calc R . . . .
C43 C 0.9648(4) 0.5471(3) 0.1293(3) 0.0574(10) Uani 1 1 d . . . . .
H43 H 0.9722 0.5760 0.0655 0.069 Uiso 1 1 calc R . . . .
C44 C 1.0591(3) 0.4959(4) 0.1772(3) 0.0633(12) Uani 1 1 d . . . . .
H44 H 1.1299 0.4898 0.1455 0.076 Uiso 1 1 calc R . . . .
C45 C 1.0489(3) 0.4541(4) 0.2713(3) 0.0648(12) Uani 1 1 d . . . . .
H45 H 1.1123 0.4186 0.3027 0.078 Uiso 1 1 calc R . . . .
C46 C 0.9462(3) 0.4639(3) 0.3197(3) 0.0506(10) Uani 1 1 d . . . . .
H46 H 0.9411 0.4360 0.3842 0.061 Uiso 1 1 calc R . . . .
C51 C 0.6886(3) 0.4161(3) 0.4158(2) 0.0403(8) Uani 1 1 d . . . . .
C52 C 0.6809(3) 0.4263(4) 0.5204(2) 0.0576(10) Uani 1 1 d . . . . .
H52 H 0.6924 0.4963 0.5529 0.069 Uiso 1 1 calc R . . . .
C53 C 0.6562(4) 0.3325(5) 0.5757(3) 0.0743(13) Uani 1 1 d . . . . .
H53 H 0.6531 0.3405 0.6455 0.089 Uiso 1 1 calc R . . . .
C54 C 0.6363(4) 0.2289(4) 0.5301(3) 0.0694(12) Uani 1 1 d . . . . .
H54 H 0.6185 0.1665 0.5680 0.083 Uiso 1 1 calc R . . . .
C55 C 0.6428(4) 0.2177(4) 0.4278(3) 0.0639(11) Uani 1 1 d . . . . .
H55 H 0.6298 0.1472 0.3961 0.077 Uiso 1 1 calc R . . . .
C56 C 0.6686(3) 0.3103(4) 0.3710(3) 0.0533(10) Uani 1 1 d . . . . .
H56 H 0.6725 0.3011 0.3015 0.064 Uiso 1 1 calc 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 P1 2.2465(8) . ?
Pd1 N1 2.103(2) . ?
Pd1 C1 2.119(3) . ?
Pd1 C2 2.112(3) . ?
S1 O1 1.433(3) . ?
S1 O2 1.451(3) . ?
S1 C1 1.724(3) . ?
S1 C11 1.763(4) . ?
S2 O3 1.437(3) . ?
S2 O4 1.447(3) . ?
S2 C2 1.742(3) . ?
S2 C21 1.769(4) . ?
P1 C31 1.818(3) . ?
P1 C41 1.824(3) . ?
P1 C51 1.824(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 C12 1.374(5) . ?
C11 C16 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(7) . ?
C14 C15 1.366(6) . ?
C14 C17 1.508(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.377(5) . ?
C21 C26 1.366(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 C25 1.376(5) . ?
C24 C27 1.497(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(6) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.384(4) . ?
C31 C36 1.380(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.366(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C36 H36 0.9300 . ?
C41 C42 1.386(4) . ?
C41 C46 1.396(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.367(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.399(4) . ?
C51 C56 1.380(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.359(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(5) . ?
C56 H56 0.9300 . ?

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
N1 Pd1 P1 171.79(7) . . ?
N1 Pd1 C1 89.74(11) . . ?
N1 Pd1 C2 86.86(12) . . ?
C1 Pd1 P1 94.08(8) . . ?
C2 Pd1 P1 89.68(8) . . ?
C2 Pd1 C1 175.42(11) . . ?
O1 S1 O2 116.41(18) . . ?
O1 S1 C1 109.52(16) . . ?
O1 S1 C11 106.69(17) . . ?
O2 S1 C1 109.28(16) . . ?
O2 S1 C11 106.68(18) . . ?
C1 S1 C11 107.90(15) . . ?
O3 S2 O4 116.50(17) . . ?
O3 S2 C2 110.57(17) . . ?
O3 S2 C21 107.20(18) . . ?
O4 S2 C2 109.93(16) . . ?
O4 S2 C21 105.87(17) . . ?
C2 S2 C21 106.11(15) . . ?
C31 P1 Pd1 114.68(11) . . ?
C31 P1 C41 104.45(14) . . ?
C31 P1 C51 103.96(15) . . ?
C41 P1 Pd1 110.14(10) . . ?
C51 P1 Pd1 119.22(10) . . ?
C51 P1 C41 102.82(14) . . ?
Pd1 N1 H1A 109.5 . . ?
Pd1 N1 H1B 109.5 . . ?
Pd1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Pd1 C1 H1D 108.9 . . ?
Pd1 C1 H1E 108.9 . . ?
S1 C1 Pd1 113.50(15) . . ?
S1 C1 H1D 108.9 . . ?
S1 C1 H1E 108.9 . . ?
H1D C1 H1E 107.7 . . ?
Pd1 C2 H2A 108.7 . . ?
Pd1 C2 H2B 108.7 . . ?
S2 C2 Pd1 114.01(14) . . ?
S2 C2 H2A 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C12 C11 S1 121.2(3) . . ?
C12 C11 C16 118.4(4) . . ?
C16 C11 S1 120.4(3) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(4) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 117.6(5) . . ?
C13 C14 C17 120.1(5) . . ?
C15 C14 C17 122.2(5) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 S2 120.1(3) . . ?
C26 C21 S2 120.4(3) . . ?
C26 C21 C22 119.4(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 117.8(4) . . ?
C23 C24 C27 120.8(4) . . ?
C25 C24 C27 121.4(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 P1 118.6(3) . . ?
C36 C31 P1 123.3(2) . . ?
C36 C31 C32 118.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 P1 119.9(2) . . ?
C42 C41 C46 118.6(3) . . ?
C46 C41 P1 121.4(2) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(3) . . ?
C45 C46 H46 119.9 . . ?
C52 C51 P1 122.3(3) . . ?
C56 C51 P1 120.0(2) . . ?
C56 C51 C52 117.6(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(4) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 121.1(4) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?

_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.617
