# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2320675'
loop_
_audit_author_name
_audit_author_address
'Yongqing Li'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H32 N O5 P Pd S'
_chemical_formula_weight         692.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.0896(6)
_cell_length_b                   12.0006(7)
_cell_length_c                   22.7952(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3033.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9784
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      53.91

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   0.458
_exptl_transmission_factor_max   0.649
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.324
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23824
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         52.094
_diffrn_reflns_theta_full        52.094
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             4771
_reflns_number_gt                4764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.876

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.4327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.875(10)
_chemical_absolute_configuration .
_refine_ls_number_reflns         4771
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.03989(2) 0.92690(2) 0.57957(2) 0.01815(9) Uani 1 1 d . . . . .
S1 S 0.22025(9) 1.05254(8) 0.49915(4) 0.0231(2) Uani 1 1 d . . . . .
P1 P 0.20047(8) 0.94674(8) 0.63786(4) 0.0179(2) Uani 1 1 d . . . . .
O1 O -0.1544(3) 0.9189(3) 0.73491(14) 0.0367(7) Uani 1 1 d . . . . .
O2 O 0.0889(3) 1.2052(3) 0.66423(14) 0.0315(7) Uani 1 1 d . . . . .
O3 O 0.2602(3) 0.9397(3) 0.48856(13) 0.0361(7) Uani 1 1 d . . . . .
O4 O 0.2376(3) 1.1289(3) 0.45110(13) 0.0340(7) Uani 1 1 d . . . . .
O5 O 0.0944(3) 1.0583(3) 0.52058(12) 0.0259(6) Uani 1 1 d . . . . .
N1 N -0.1199(3) 0.9139(3) 0.52894(15) 0.0265(7) Uani 1 1 d . . . . .
C1 C 0.2991(3) 1.0642(4) 0.61640(16) 0.0207(8) Uani 1 1 d . . . . .
C2 C 0.3688(4) 1.1156(3) 0.65930(19) 0.0246(9) Uani 1 1 d . . . . .
H2 H 0.362836 1.089487 0.698540 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4470(4) 1.2036(3) 0.6473(2) 0.0276(9) Uani 1 1 d . . . . .
C4 C 0.4572(4) 1.2392(3) 0.58964(19) 0.0309(9) Uani 1 1 d . . . . .
H4 H 0.511699 1.297553 0.580035 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3884(4) 1.1903(4) 0.5459(2) 0.0269(9) Uani 1 1 d . . . . .
H5 H 0.395836 1.215769 0.506658 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3085(4) 1.1042(3) 0.55883(17) 0.0212(8) Uani 1 1 d . . . . .
C7 C 0.1703(4) 0.9712(3) 0.71582(17) 0.0187(8) Uani 1 1 d . . . . .
C8 C 0.2574(3) 0.9408(4) 0.75692(17) 0.0249(8) Uani 1 1 d . . . . .
H8 H 0.328550 0.904404 0.743883 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0648(3) 1.0245(3) 0.73558(17) 0.0197(8) Uani 1 1 d . . . . .
C10 C 0.0523(4) 1.0438(3) 0.79587(18) 0.0265(9) Uani 1 1 d . . . . .
H10 H -0.019297 1.078238 0.809867 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1405(4) 1.0144(4) 0.83549(19) 0.0296(10) Uani 1 1 d . . . . .
H11 H 0.130348 1.030188 0.876027 0.036 Uiso 1 1 calc R U . . .
C12 C -0.0352(4) 1.0623(3) 0.69713(16) 0.0233(8) Uani 1 1 d . . . . .
C13 C -0.0224(4) 1.1582(3) 0.66262(18) 0.0258(9) Uani 1 1 d . . . . .
C14 C -0.1185(4) 1.1987(4) 0.6299(2) 0.0348(11) Uani 1 1 d . . . . .
H14 H -0.109236 1.263804 0.606621 0.042 Uiso 1 1 calc R U . . .
C15 C -0.1472(4) 1.0095(4) 0.69877(19) 0.0280(9) Uani 1 1 d . . . . .
C16 C -0.2440(4) 1.0488(5) 0.6651(2) 0.0385(12) Uani 1 1 d . . . . .
H16 H -0.319337 1.011165 0.665327 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2585(5) 0.8504(5) 0.7316(3) 0.0531(15) Uani 1 1 d . . . . .
H17A H -0.329220 0.892972 0.744279 0.080 Uiso 1 1 calc R U . . .
H17B H -0.248079 0.785446 0.757168 0.080 Uiso 1 1 calc R U . . .
H17C H -0.269991 0.825422 0.691046 0.080 Uiso 1 1 calc R U . . .
C18 C -0.0141(4) 0.7956(3) 0.63032(18) 0.0247(9) Uani 1 1 d . . . . .
H18A H -0.101479 0.785913 0.626669 0.037 Uiso 1 1 calc R U . . .
H18B H 0.006546 0.810394 0.671399 0.037 Uiso 1 1 calc R U . . .
H18C H 0.026885 0.727682 0.617226 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3037(4) 0.8276(3) 0.63836(18) 0.0244(9) Uani 1 1 d . . . . .
C20 C 0.4122(4) 0.8290(4) 0.6078(2) 0.0351(11) Uani 1 1 d . . . . .
H20 H 0.437445 0.894697 0.588060 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4835(5) 0.7341(5) 0.6062(3) 0.0502(14) Uani 1 1 d . . . . .
H21 H 0.557783 0.735392 0.585379 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4478(6) 0.6376(5) 0.6344(3) 0.0548(15) Uani 1 1 d . . . . .
H22 H 0.496434 0.572582 0.632280 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2694(5) 0.7301(4) 0.6679(2) 0.0358(11) Uani 1 1 d . . . . .
H23 H 0.196103 0.728254 0.689438 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2431(4) 0.9622(4) 0.81603(19) 0.0279(10) Uani 1 1 d . . . . .
H24 H 0.303997 0.940792 0.843105 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1117(5) 1.2957(4) 0.6250(2) 0.0425(12) Uani 1 1 d . . . . .
H25A H 0.091263 1.273219 0.584904 0.064 Uiso 1 1 calc R U . . .
H25B H 0.197249 1.316005 0.626890 0.064 Uiso 1 1 calc R U . . .
H25C H 0.062383 1.359900 0.636372 0.064 Uiso 1 1 calc R U . . .
C26 C -0.1690(5) 1.0120(4) 0.5122(2) 0.0323(11) Uani 1 1 d . . . . .
H26 H -0.124395 1.078547 0.518426 0.039 Uiso 1 1 calc R U . . .
C27 C -0.2805(6) 1.0194(4) 0.4865(3) 0.0462(14) Uani 1 1 d . . . . .
H27 H -0.313038 1.089973 0.476297 0.055 Uiso 1 1 calc R U . . .
C28 C -0.3452(5) 0.9233(5) 0.4757(2) 0.0496(13) Uani 1 1 d . . . . .
H28 H -0.423388 0.926571 0.458763 0.059 Uiso 1 1 calc R U . . .
C29 C -0.2939(5) 0.8228(4) 0.4901(2) 0.0389(12) Uani 1 1 d . . . . .
H29 H -0.334391 0.755000 0.481349 0.047 Uiso 1 1 calc R U . . .
C30 C -0.1834(4) 0.8214(4) 0.5172(2) 0.0290(10) Uani 1 1 d . . . . .
H30 H -0.150240 0.751450 0.528172 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3423(6) 0.6361(4) 0.6655(3) 0.0489(14) Uani 1 1 d . . . . .
H31 H 0.318775 0.570279 0.685685 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5165(4) 1.2586(4) 0.6959(2) 0.0374(11) Uani 1 1 d . . . . .
H32A H 0.602557 1.242037 0.691426 0.056 Uiso 1 1 calc R U . . .
H32B H 0.488212 1.230273 0.733805 0.056 Uiso 1 1 calc R U . . .
H32C H 0.504115 1.339403 0.694205 0.056 Uiso 1 1 calc R U . . .
C33 C -0.2276(4) 1.1435(4) 0.6315(2) 0.0380(12) Uani 1 1 d . . . . .
H33 H -0.293052 1.171282 0.608909 0.046 Uiso 1 1 calc R U . . .


_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 C18 2.044(4) . ?
Pd1 N1 2.121(4) . ?
Pd1 O5 2.159(3) . ?
Pd1 P1 2.2345(10) . ?
S1 O4 1.441(3) . ?
S1 O3 1.445(3) . ?
S1 O5 1.480(3) . ?
S1 C6 1.787(4) . ?
P1 C19 1.831(4) . ?
P1 C7 1.832(4) . ?
P1 C1 1.850(4) . ?
O1 C15 1.367(6) . ?
O1 C17 1.419(6) . ?
O2 C13 1.357(5) . ?
O2 C25 1.429(5) . ?
N1 C30 1.342(6) . ?
N1 C26 1.352(6) . ?
C1 C2 1.391(6) . ?
C1 C6 1.401(6) . ?
C2 C3 1.395(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C32 1.502(6) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.394(6) . ?
C7 C9 1.407(6) . ?
C8 C24 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 C12 1.484(5) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C24 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.394(6) . ?
C12 C13 1.402(6) . ?
C13 C14 1.388(6) . ?
C14 C33 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(6) . ?
C16 C33 1.383(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.391(7) . ?
C19 C23 1.403(6) . ?
C20 C21 1.387(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(9) . ?
C21 H21 0.9500 . ?
C22 C31 1.368(9) . ?
C22 H22 0.9500 . ?
C23 C31 1.389(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.371(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?

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
C18 Pd1 N1 90.39(15) . . ?
C18 Pd1 O5 175.94(15) . . ?
N1 Pd1 O5 87.06(12) . . ?
C18 Pd1 P1 88.79(12) . . ?
N1 Pd1 P1 175.90(10) . . ?
O5 Pd1 P1 93.98(8) . . ?
O4 S1 O3 115.3(2) . . ?
O4 S1 O5 110.32(19) . . ?
O3 S1 O5 112.82(19) . . ?
O4 S1 C6 106.56(19) . . ?
O3 S1 C6 106.53(18) . . ?
O5 S1 C6 104.42(17) . . ?
C19 P1 C7 103.49(18) . . ?
C19 P1 C1 103.11(19) . . ?
C7 P1 C1 104.02(18) . . ?
C19 P1 Pd1 114.75(14) . . ?
C7 P1 Pd1 116.63(13) . . ?
C1 P1 Pd1 113.28(12) . . ?
C15 O1 C17 118.5(4) . . ?
C13 O2 C25 117.4(4) . . ?
S1 O5 Pd1 115.83(17) . . ?
C30 N1 C26 116.9(4) . . ?
C30 N1 Pd1 127.4(3) . . ?
C26 N1 Pd1 115.2(3) . . ?
C2 C1 C6 117.7(4) . . ?
C2 C1 P1 118.7(3) . . ?
C6 C1 P1 123.6(3) . . ?
C1 C2 C3 123.0(4) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 C32 121.5(4) . . ?
C2 C3 C32 120.5(4) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 S1 116.4(3) . . ?
C1 C6 S1 123.6(3) . . ?
C8 C7 C9 118.7(4) . . ?
C8 C7 P1 118.9(3) . . ?
C9 C7 P1 122.4(3) . . ?
C24 C8 C7 121.9(4) . . ?
C24 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C7 118.1(4) . . ?
C10 C9 C12 117.0(4) . . ?
C7 C9 C12 124.8(3) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C24 C11 C10 119.6(4) . . ?
C24 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C15 C12 C13 118.6(4) . . ?
C15 C12 C9 120.7(3) . . ?
C13 C12 C9 120.4(4) . . ?
O2 C13 C14 124.6(4) . . ?
O2 C13 C12 114.7(4) . . ?
C14 C13 C12 120.7(4) . . ?
C33 C14 C13 119.4(4) . . ?
C33 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O1 C15 C12 115.4(4) . . ?
O1 C15 C16 123.6(4) . . ?
C12 C15 C16 121.0(4) . . ?
C33 C16 C15 118.7(4) . . ?
C33 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Pd1 C18 H18A 109.5 . . ?
Pd1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Pd1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C23 119.0(4) . . ?
C20 C19 P1 121.9(3) . . ?
C23 C19 P1 119.0(3) . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C31 C22 C21 119.9(5) . . ?
C31 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C31 C23 C19 120.1(5) . . ?
C31 C23 H23 119.9 . . ?
C19 C23 H23 119.9 . . ?
C11 C24 C8 119.7(4) . . ?
C11 C24 H24 120.2 . . ?
C8 C24 H24 120.2 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 122.7(4) . . ?
N1 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N1 C30 C29 123.3(4) . . ?
N1 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C22 C31 C23 120.4(5) . . ?
C22 C31 H31 119.8 . . ?
C23 C31 H31 119.8 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C33 C16 121.6(4) . . ?
C14 C33 H33 119.2 . . ?
C16 C33 H33 119.2 . . ?

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
O4 S1 O5 Pd1 167.49(17) . . . . ?
O3 S1 O5 Pd1 36.9(2) . . . . ?
C6 S1 O5 Pd1 -78.4(2) . . . . ?
C19 P1 C1 C2 -82.3(3) . . . . ?
C7 P1 C1 C2 25.5(4) . . . . ?
Pd1 P1 C1 C2 153.1(3) . . . . ?
C19 P1 C1 C6 97.2(4) . . . . ?
C7 P1 C1 C6 -155.1(3) . . . . ?
Pd1 P1 C1 C6 -27.4(4) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
P1 C1 C2 C3 179.1(3) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C1 C2 C3 C32 177.7(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C32 C3 C4 C5 -177.3(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C4 C5 C6 S1 177.3(3) . . . . ?
C2 C1 C6 C5 1.9(6) . . . . ?
P1 C1 C6 C5 -177.5(3) . . . . ?
C2 C1 C6 S1 -176.8(3) . . . . ?
P1 C1 C6 S1 3.7(5) . . . . ?
O4 S1 C6 C5 -10.4(4) . . . . ?
O3 S1 C6 C5 113.2(3) . . . . ?
O5 S1 C6 C5 -127.2(3) . . . . ?
O4 S1 C6 C1 168.4(3) . . . . ?
O3 S1 C6 C1 -68.0(4) . . . . ?
O5 S1 C6 C1 51.6(4) . . . . ?
C19 P1 C7 C8 27.6(4) . . . . ?
C1 P1 C7 C8 -79.9(3) . . . . ?
Pd1 P1 C7 C8 154.6(3) . . . . ?
C19 P1 C7 C9 -155.5(3) . . . . ?
C1 P1 C7 C9 97.1(3) . . . . ?
Pd1 P1 C7 C9 -28.5(4) . . . . ?
C9 C7 C8 C24 -0.4(6) . . . . ?
P1 C7 C8 C24 176.6(3) . . . . ?
C8 C7 C9 C10 -0.3(5) . . . . ?
P1 C7 C9 C10 -177.2(3) . . . . ?
C8 C7 C9 C12 179.6(4) . . . . ?
P1 C7 C9 C12 2.7(6) . . . . ?
C7 C9 C10 C11 1.3(6) . . . . ?
C12 C9 C10 C11 -178.6(4) . . . . ?
C9 C10 C11 C24 -1.5(7) . . . . ?
C10 C9 C12 C15 -69.2(5) . . . . ?
C7 C9 C12 C15 110.9(5) . . . . ?
C10 C9 C12 C13 104.7(4) . . . . ?
C7 C9 C12 C13 -75.3(5) . . . . ?
C25 O2 C13 C14 -6.6(6) . . . . ?
C25 O2 C13 C12 173.2(4) . . . . ?
C15 C12 C13 O2 179.1(4) . . . . ?
C9 C12 C13 O2 5.0(5) . . . . ?
C15 C12 C13 C14 -1.2(6) . . . . ?
C9 C12 C13 C14 -175.2(4) . . . . ?
O2 C13 C14 C33 179.7(4) . . . . ?
C12 C13 C14 C33 0.0(7) . . . . ?
C17 O1 C15 C12 -169.8(4) . . . . ?
C17 O1 C15 C16 10.2(7) . . . . ?
C13 C12 C15 O1 -177.7(4) . . . . ?
C9 C12 C15 O1 -3.7(6) . . . . ?
C13 C12 C15 C16 2.3(6) . . . . ?
C9 C12 C15 C16 176.3(4) . . . . ?
O1 C15 C16 C33 177.9(4) . . . . ?
C12 C15 C16 C33 -2.1(7) . . . . ?
C7 P1 C19 C20 -129.0(4) . . . . ?
C1 P1 C19 C20 -20.8(4) . . . . ?
Pd1 P1 C19 C20 102.9(4) . . . . ?
C7 P1 C19 C23 54.5(4) . . . . ?
C1 P1 C19 C23 162.7(3) . . . . ?
Pd1 P1 C19 C23 -73.7(4) . . . . ?
C23 C19 C20 C21 1.0(7) . . . . ?
P1 C19 C20 C21 -175.6(4) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C31 -1.5(9) . . . . ?
C20 C19 C23 C31 -1.0(7) . . . . ?
P1 C19 C23 C31 175.6(4) . . . . ?
C10 C11 C24 C8 0.7(7) . . . . ?
C7 C8 C24 C11 0.2(7) . . . . ?
C30 N1 C26 C27 2.7(7) . . . . ?
Pd1 N1 C26 C27 -170.6(4) . . . . ?
N1 C26 C27 C28 -1.7(9) . . . . ?
C26 C27 C28 C29 -1.3(9) . . . . ?
C27 C28 C29 C30 3.2(8) . . . . ?
C26 N1 C30 C29 -0.7(7) . . . . ?
Pd1 N1 C30 C29 171.6(4) . . . . ?
C28 C29 C30 N1 -2.3(8) . . . . ?
C21 C22 C31 C23 1.4(9) . . . . ?
C19 C23 C31 C22 -0.2(8) . . . . ?
C13 C14 C33 C16 0.2(7) . . . . ?
C15 C16 C33 C14 0.8(7) . . . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2342194'
loop_
_audit_author_name
_audit_author_address
'Yongqing Li'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H34 N O5 P Pd S)'
_chemical_formula_sum            'C76 H69 N2 O10 P2 Pd2 S2'
_chemical_formula_weight         1509.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.077(3)
_cell_length_b                   19.687(4)
_cell_length_c                   20.582(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 91.10(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     6918(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.8349.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3092
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1963
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            129338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.017
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6014
_reflns_number_total             15116
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         13.877
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.521
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         15116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3259
_refine_ls_R_factor_gt           0.1906
_refine_ls_restrained_S_all      1.438
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3829
_refine_ls_wR_factor_ref         0.4786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q), C00T(H00T), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C01B(H01D), C01C(H01E), C01D(H01F),
 C01G(H01O), C01H(H01H), C01I(H01P), C01J(H01R), C01L(H01S), C01M(H01M),
 C01O(H01T), C01P(H01W), C01Q(H01Q), C01T(H01X), C01U(H01U), C01V(H01V),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02J), C02B(H02K), C02C(H02C),
 C02D(H02L), C02E(H02N), C02F(H02F), C02H(H02H), C02I(H02R), C02J(H02S),
 C02K(H02T), C02M(H02M)
2.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C01A(H01K,H01L,H01N), C01Y(H01G,H01I,H01J), C029(H02E,
 H02G,H02I), C02G(H02O,H02P,H02Q), C02L(H02A,H02B,H02D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.90536(6) 1.32130(6) -0.07872(5) 0.0502(4) Uani 1 1 d . . . . .
Pd02 Pd 0.58113(6) 0.82894(6) 0.00053(6) 0.0518(4) Uani 1 1 d . . . . .
S003 S 0.6280(2) 0.68041(19) 0.03120(19) 0.0550(10) Uani 1 1 d . . . . .
S004 S 0.8644(2) 1.16978(19) -0.05713(19) 0.0541(10) Uani 1 1 d . . . . .
P005 P 0.8300(2) 1.3013(2) -0.16693(19) 0.0504(10) Uani 1 1 d . . . . .
P006 P 0.6672(2) 0.8091(2) -0.07698(19) 0.0499(10) Uani 1 1 d . . . . .
O007 O 0.9335(5) 1.2146(5) -0.0639(5) 0.056(2) Uani 1 1 d . . . . .
O008 O 0.5585(6) 0.7222(5) 0.0169(5) 0.063(3) Uani 1 1 d . . . . .
O009 O 0.5197(6) 0.7199(5) -0.1426(5) 0.066(3) Uani 1 1 d . . . . .
O00A O 0.9933(6) 1.2257(6) -0.2146(5) 0.069(3) Uani 1 1 d . . . . .
O00B O 1.0165(6) 1.4615(6) -0.2006(6) 0.071(3) Uani 1 1 d . . . . .
O00C O 0.8874(7) 1.1041(5) -0.0332(5) 0.072(3) Uani 1 1 d . . . . .
O00D O 0.4690(6) 0.9538(6) -0.1522(6) 0.073(3) Uani 1 1 d . . . . .
O00E O 0.6854(6) 0.7177(6) 0.0708(5) 0.073(3) Uani 1 1 d . . . . .
O00F O 0.8019(6) 1.2035(6) -0.0222(5) 0.068(3) Uani 1 1 d . . . . .
N00G N 0.9706(7) 1.3356(6) 0.0084(6) 0.055(3) Uani 1 1 d . . . . .
O00H O 0.6053(7) 0.6150(6) 0.0546(5) 0.082(4) Uani 1 1 d . . . . .
N00I N 0.5095(7) 0.8483(7) 0.0828(6) 0.058(3) Uani 1 1 d . . . . .
C00J C 0.7865(8) 1.0726(8) -0.2199(8) 0.060(4) Uani 1 1 d . . . . .
H00J H 0.775885 1.026646 -0.231171 0.072 Uiso 1 1 calc R U . . .
C00K C 0.7067(9) 0.8566(7) -0.1990(7) 0.054(4) Uani 1 1 d . . . . .
H00K H 0.759099 0.852196 -0.183200 0.065 Uiso 1 1 calc R U . . .
C00L C 0.7743(8) 1.1240(7) -0.2645(7) 0.050(4) Uani 1 1 d . . . . .
C00M C 0.7478(8) 1.1080(7) -0.3339(7) 0.053(4) Uani 1 1 d . . . . .
C00N C 0.9424(8) 1.3514(8) -0.2551(7) 0.053(4) Uani 1 1 d . . . . .
C00O C 0.8609(9) 1.3363(7) -0.2458(7) 0.053(4) Uani 1 1 d . . . . .
C00P C 0.6101(9) 1.3182(8) -0.0971(8) 0.058(4) Uani 1 1 d . . . . .
H00P H 0.578177 1.291741 -0.069459 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.7871(8) 1.1899(7) -0.2455(7) 0.053(4) Uani 1 1 d . . . . .
H00Q H 0.776252 1.224572 -0.276429 0.064 Uiso 1 1 calc R U . . .
C00R C 0.7300(8) 1.3312(7) -0.1542(7) 0.047(3) Uani 1 1 d . . . . .
C00S C 1.0464(9) 1.4004(9) -0.1815(7) 0.060(4) Uani 1 1 d . . . . .
C00T C 0.7702(9) 1.1506(8) -0.3836(7) 0.055(4) Uani 1 1 d . . . . .
H00T H 0.800828 1.189984 -0.375009 0.066 Uiso 1 1 calc R U . . .
C00U C 0.6724(8) 0.6666(8) -0.0452(8) 0.056(4) Uani 1 1 d . . . . .
C00V C 0.5681(9) 0.8478(8) -0.1823(7) 0.057(4) Uani 1 1 d . . . . .
C00W C 0.8928(9) 0.8191(8) -0.0044(8) 0.063(4) Uani 1 1 d . . . . .
H00W H 0.929042 0.789248 0.016440 0.076 Uiso 1 1 calc R U . . .
C00X C 0.6838(8) 0.7159(8) -0.0918(7) 0.053(4) Uani 1 1 d . . . . .
C00Y C 0.8153(8) 1.0896(8) -0.1567(7) 0.058(4) Uani 1 1 d . . . . .
H00Y H 0.825289 1.054255 -0.126252 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.7296(9) 0.6466(8) -0.2903(7) 0.060(4) Uani 1 1 d . . . . .
H00Z H 0.697387 0.685469 -0.285095 0.072 Uiso 1 1 calc R U . . .
C010 C 0.9649(9) 1.3738(7) -0.3149(7) 0.058(4) Uani 1 1 d . . . . .
H010 H 1.017918 1.386058 -0.321505 0.070 Uiso 1 1 calc R U . . .
C011 C 0.7042(8) 1.3947(7) -0.1772(8) 0.057(4) Uani 1 1 d . . . . .
H011 H 0.735857 1.421334 -0.204886 0.068 Uiso 1 1 calc R U . . .
C012 C 0.8816(9) 1.4215(7) -0.0879(8) 0.060(4) Uani 1 1 d . . . . .
H01A H 0.836118 1.432994 -0.061722 0.090 Uiso 1 1 calc R U . . .
H01B H 0.870101 1.432096 -0.133636 0.090 Uiso 1 1 calc R U . . .
H01C H 0.926981 1.448006 -0.072831 0.090 Uiso 1 1 calc R U . . .
C013 C 0.7855(9) 0.9073(8) -0.0629(8) 0.061(4) Uani 1 1 d . . . . .
H013 H 0.749557 0.937192 -0.084085 0.074 Uiso 1 1 calc R U . . .
C014 C 0.8199(8) 0.7942(8) -0.0264(7) 0.057(4) Uani 1 1 d . . . . .
H014 H 0.807716 0.747334 -0.022666 0.069 Uiso 1 1 calc R U . . .
C015 C 0.7492(10) 0.6267(10) -0.3530(9) 0.074(5) Uani 1 1 d . . . . .
H015 H 0.728851 0.649468 -0.390366 0.089 Uiso 1 1 calc R U . . .
C016 C 0.8149(8) 1.2098(7) -0.1844(7) 0.051(4) Uani 1 1 d . . . . .
C017 C 0.8324(9) 1.3656(8) -0.3571(7) 0.059(4) Uani 1 1 d . . . . .
H017 H 0.794788 1.370421 -0.391448 0.071 Uiso 1 1 calc R U . . .
C018 C 0.6813(9) 1.2930(9) -0.1157(8) 0.064(4) Uani 1 1 d . . . . .
H018 H 0.697119 1.248911 -0.102010 0.077 Uiso 1 1 calc R U . . .
C019 C 0.7285(8) 0.6290(8) -0.1679(8) 0.057(4) Uani 1 1 d . . . . .
C01A C 0.5973(9) 0.9324(7) -0.0137(8) 0.064(4) Uani 1 1 d . . . . .
H01K H 0.648087 0.946113 0.005044 0.096 Uiso 1 1 calc R U . . .
H01L H 0.555419 0.957627 0.007396 0.096 Uiso 1 1 calc R U . . .
H01N H 0.596173 0.942305 -0.060421 0.096 Uiso 1 1 calc R U . . .
C01B C 0.5839(9) 1.3811(10) -0.1176(8) 0.073(5) Uani 1 1 d . . . . .
H01D H 0.535097 1.398810 -0.104078 0.088 Uiso 1 1 calc R U . . .
C01C C 0.9515(9) 1.3021(9) 0.0618(8) 0.070(5) Uani 1 1 d . . . . .
H01E H 0.901762 1.280605 0.062773 0.084 Uiso 1 1 calc R U . . .
C01D C 0.7020(9) 1.0526(8) -0.3468(8) 0.064(4) Uani 1 1 d . . . . .
H01F H 0.686546 1.024083 -0.312120 0.077 Uiso 1 1 calc R U . . .
C01E C 0.4737(8) 0.7718(9) -0.1231(8) 0.063(4) Uani 1 1 d . . . . .
C01F C 0.4945(9) 0.8369(8) -0.1411(7) 0.057(4) Uani 1 1 d . . . . .
C01G C 0.9121(8) 0.8861(9) -0.0129(7) 0.062(4) Uani 1 1 d . . . . .
H01O H 0.962534 0.901552 0.000551 0.074 Uiso 1 1 calc R U . . .
C01H C 0.8088(9) 1.3449(7) -0.2961(7) 0.055(4) Uani 1 1 d . . . . .
H01H H 0.754854 1.336534 -0.289172 0.066 Uiso 1 1 calc R U . . .
C01I C 0.5277(10) 0.8147(8) 0.1364(8) 0.065(4) Uani 1 1 d . . . . .
H01P H 0.572581 0.786134 0.136533 0.078 Uiso 1 1 calc R U . . .
C01J C 0.7124(8) 0.6975(7) -0.1527(7) 0.049(3) Uani 1 1 d . . . . .
H01R H 0.720996 0.731707 -0.184398 0.059 Uiso 1 1 calc R U . . .
C01K C 0.6459(8) 0.8424(7) -0.1582(7) 0.051(4) Uani 1 1 d . . . . .
C01L C 0.7187(8) 0.5808(8) -0.1207(8) 0.057(4) Uani 1 1 d . . . . .
H01S H 0.732091 0.534810 -0.129153 0.069 Uiso 1 1 calc R U . . .
C01M C 0.6314(9) 1.4173(8) -0.1583(8) 0.066(4) Uani 1 1 d . . . . .
H01M H 0.613241 1.459831 -0.174331 0.080 Uiso 1 1 calc R U . . .
C01N C 1.0342(8) 1.2794(9) -0.1883(8) 0.061(4) Uani 1 1 d . . . . .
C01O C 0.6162(11) 0.8825(8) -0.2866(8) 0.071(5) Uani 1 1 d . . . . .
H01T H 0.605798 0.895934 -0.330209 0.086 Uiso 1 1 calc R U . . .
C01P C 0.6932(10) 0.8769(8) -0.2622(8) 0.069(5) Uani 1 1 d . . . . .
H01W H 0.736000 0.887039 -0.289306 0.082 Uiso 1 1 calc R U . . .
C01Q C 1.1125(9) 1.3944(10) -0.1444(8) 0.069(5) Uani 1 1 d . . . . .
H01Q H 1.139652 1.433690 -0.129418 0.083 Uiso 1 1 calc R U . . .
C01R C 0.4459(9) 0.8915(9) -0.1290(8) 0.066(4) Uani 1 1 d . . . . .
C01S C 1.0058(8) 1.3451(8) -0.2063(7) 0.056(4) Uani 1 1 d . . . . .
C01T C 0.4474(9) 0.8892(9) 0.0837(8) 0.067(4) Uani 1 1 d . . . . .
H01X H 0.434357 0.913841 0.045336 0.080 Uiso 1 1 calc R U . . .
C01U C 0.7461(10) 1.1337(8) -0.4476(8) 0.066(4) Uani 1 1 d . . . . .
H01U H 0.762802 1.161368 -0.482561 0.079 Uiso 1 1 calc R U . . .
C01V C 0.9089(9) 1.3790(8) -0.3679(7) 0.060(4) Uani 1 1 d . . . . .
H01V H 0.925430 1.391756 -0.409948 0.072 Uiso 1 1 calc R U . . .
C01W C 0.8295(9) 1.1575(8) -0.1381(8) 0.060(4) Uani 1 1 d . . . . .
C01X C 0.7652(9) 0.8397(8) -0.0541(7) 0.055(4) Uani 1 1 d . . . . .
C01Y C 1.0173(12) 1.1596(9) -0.1984(9) 0.081(5) Uani 1 1 d . . . . .
H01G H 1.069080 1.150938 -0.216355 0.121 Uiso 1 1 calc R U . . .
H01I H 0.979575 1.126846 -0.216535 0.121 Uiso 1 1 calc R U . . .
H01J H 1.019967 1.154794 -0.151018 0.121 Uiso 1 1 calc R U . . .
C01Z C 0.8588(9) 0.9321(9) -0.0409(8) 0.068(4) Uani 1 1 d . . . . .
H01Z H 0.871718 0.978857 -0.044961 0.081 Uiso 1 1 calc R U . . .
C020 C 1.0341(9) 1.3784(8) 0.0114(8) 0.067(4) Uani 1 1 d . . . . .
H020 H 1.045693 1.406743 -0.024476 0.080 Uiso 1 1 calc R U . . .
C021 C 0.7557(8) 0.6113(8) -0.2343(7) 0.057(4) Uani 1 1 d . . . . .
C022 C 0.6888(9) 0.5987(8) -0.0597(8) 0.064(4) Uani 1 1 d . . . . .
H022 H 0.679865 0.564514 -0.028135 0.077 Uiso 1 1 calc R U . . .
C023 C 1.1404(10) 1.3288(12) -0.1283(10) 0.085(6) Uani 1 1 d . . . . .
H023 H 1.186420 1.324211 -0.102001 0.103 Uiso 1 1 calc R U . . .
C024 C 1.1024(9) 1.2720(10) -0.1498(8) 0.069(5) Uani 1 1 d . . . . .
H024 H 1.121727 1.228094 -0.138995 0.083 Uiso 1 1 calc R U . . .
C025 C 0.4049(9) 0.7608(10) -0.0872(9) 0.075(5) Uani 1 1 d . . . . .
H025 H 0.390816 0.716666 -0.072833 0.089 Uiso 1 1 calc R U . . .
C026 C 0.5572(10) 0.8682(8) -0.2457(9) 0.071(5) Uani 1 1 d . . . . .
H026 H 0.504972 0.872495 -0.261884 0.085 Uiso 1 1 calc R U . . .
C027 C 1.0004(10) 1.2968(9) 0.1166(8) 0.073(5) Uani 1 1 d . . . . .
H027 H 0.989079 1.265890 0.150571 0.088 Uiso 1 1 calc R U . . .
C028 C 0.8062(10) 0.5562(8) -0.2422(8) 0.066(4) Uani 1 1 d . . . . .
H028 H 0.825066 0.531519 -0.205471 0.080 Uiso 1 1 calc R U . . .
C029 C 0.4094(10) 1.0052(9) -0.1647(9) 0.078(5) Uani 1 1 d . . . . .
H02E H 0.372283 0.988746 -0.198051 0.117 Uiso 1 1 calc R U . . .
H02G H 0.434346 1.046980 -0.179961 0.117 Uiso 1 1 calc R U . . .
H02I H 0.381406 1.014642 -0.124592 0.117 Uiso 1 1 calc R U . . .
C02A C 0.3788(10) 0.8801(11) -0.0931(9) 0.081(5) Uani 1 1 d . . . . .
H02J H 0.346429 0.917431 -0.081949 0.097 Uiso 1 1 calc R U . . .
C02B C 0.4844(11) 0.8191(9) 0.1925(8) 0.070(5) Uani 1 1 d . . . . .
H02K H 0.497552 0.791940 0.229304 0.084 Uiso 1 1 calc R U . . .
C02C C 0.7007(10) 1.0802(9) -0.4606(8) 0.071(5) Uani 1 1 d . . . . .
H02C H 0.683874 1.071020 -0.503981 0.085 Uiso 1 1 calc R U . . .
C02D C 0.4021(10) 0.8977(10) 0.1360(10) 0.084(6) Uani 1 1 d . . . . .
H02L H 0.357276 0.926267 0.134608 0.101 Uiso 1 1 calc R U . . .
C02E C 0.8290(11) 0.5374(9) -0.3055(11) 0.083(6) Uani 1 1 d . . . . .
H02N H 0.864453 0.500734 -0.311185 0.100 Uiso 1 1 calc R U . . .
C02F C 1.0660(12) 1.3380(10) 0.1197(10) 0.085(6) Uani 1 1 d . . . . .
H02F H 1.099859 1.337691 0.156821 0.102 Uiso 1 1 calc R U . . .
C02G C 0.4982(11) 0.6504(9) -0.1253(10) 0.091(6) Uani 1 1 d . . . . .
H02O H 0.445933 0.640117 -0.143260 0.137 Uiso 1 1 calc R U . . .
H02P H 0.497824 0.645947 -0.077920 0.137 Uiso 1 1 calc R U . . .
H02Q H 0.536325 0.618673 -0.143221 0.137 Uiso 1 1 calc R U . . .
C02H C 0.6778(11) 1.0374(9) -0.4098(9) 0.078(5) Uani 1 1 d . . . . .
H02H H 0.646188 0.998604 -0.418454 0.094 Uiso 1 1 calc R U . . .
C02I C 0.4247(12) 0.8612(11) 0.1941(9) 0.087(6) Uani 1 1 d . . . . .
H02R H 0.396921 0.867640 0.233203 0.105 Uiso 1 1 calc R U . . .
C02J C 0.3591(10) 0.8168(11) -0.0737(10) 0.083(6) Uani 1 1 d . . . . .
H02S H 0.312287 0.810676 -0.050172 0.100 Uiso 1 1 calc R U . . .
C02K C 0.8003(12) 0.5716(12) -0.3578(10) 0.091(6) Uani 1 1 d . . . . .
H02T H 0.815723 0.557504 -0.399844 0.109 Uiso 1 1 calc R U . . .
C02L C 1.0503(11) 1.5223(9) -0.1695(9) 0.088(6) Uani 1 1 d . . . . .
H02A H 1.101357 1.532133 -0.188264 0.132 Uiso 1 1 calc R U . . .
H02B H 1.056920 1.514289 -0.122676 0.132 Uiso 1 1 calc R U . . .
H02D H 1.015158 1.561041 -0.176689 0.132 Uiso 1 1 calc R U . . .
C02M C 1.0811(12) 1.3800(10) 0.0670(10) 0.091(6) Uani 1 1 d . . . . .
H02M H 1.124360 1.410326 0.069159 0.109 Uiso 1 1 calc R U . . .


_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
Pd01 P005 2.240(4) . ?
Pd01 O007 2.176(10) . ?
Pd01 N00G 2.113(12) . ?
Pd01 C012 2.022(14) . ?
Pd02 P006 2.224(4) . ?
Pd02 O008 2.165(10) . ?
Pd02 N00I 2.142(12) . ?
Pd02 C01A 2.077(14) . ?
S003 O008 1.468(10) . ?
S003 O00E 1.461(12) . ?
S003 O00H 1.431(11) . ?
S003 C00U 1.780(17) . ?
S004 O007 1.481(10) . ?
S004 O00C 1.436(10) . ?
S004 O00F 1.458(11) . ?
S004 C01W 1.776(17) . ?
P005 C00O 1.849(16) . ?
P005 C00R 1.831(14) . ?
P005 C016 1.853(15) . ?
P006 C00X 1.882(16) . ?
P006 C01K 1.826(15) . ?
P006 C01X 1.832(15) . ?
O009 C01E 1.354(18) . ?
O009 C02G 1.461(19) . ?
O00A C01N 1.373(18) . ?
O00A C01Y 1.403(18) . ?
O00B C00S 1.361(18) . ?
O00B C02L 1.471(19) . ?
O00D C01R 1.375(19) . ?
O00D C029 1.456(18) . ?
N00G C01C 1.328(18) . ?
N00G C020 1.373(18) . ?
N00I C01I 1.317(19) . ?
N00I C01T 1.332(19) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.38(2) . ?
C00J C00Y 1.42(2) . ?
C00K H00K 0.9500 . ?
C00K C01K 1.377(19) . ?
C00K C01P 1.38(2) . ?
C00L C00M 1.522(19) . ?
C00L C00Q 1.372(19) . ?
C00M C00T 1.38(2) . ?
C00M C01D 1.37(2) . ?
C00N C00O 1.44(2) . ?
C00N C010 1.368(19) . ?
C00N C01S 1.47(2) . ?
C00O C01H 1.363(19) . ?
C00P H00P 0.9500 . ?
C00P C018 1.37(2) . ?
C00P C01B 1.38(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C016 1.392(19) . ?
C00R C011 1.405(19) . ?
C00R C018 1.38(2) . ?
C00S C01Q 1.36(2) . ?
C00S C01S 1.38(2) . ?
C00T H00T 0.9500 . ?
C00T C01U 1.41(2) . ?
C00U C00X 1.38(2) . ?
C00U C022 1.40(2) . ?
C00V C01F 1.54(2) . ?
C00V C01K 1.41(2) . ?
C00V C026 1.37(2) . ?
C00W H00W 0.9500 . ?
C00W C014 1.40(2) . ?
C00W C01G 1.37(2) . ?
C00X C01J 1.40(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C01W 1.41(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.39(2) . ?
C00Z C021 1.41(2) . ?
C010 H010 0.9500 . ?
C010 C01V 1.44(2) . ?
C011 H011 0.9500 . ?
C011 C01M 1.38(2) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C013 C01X 1.39(2) . ?
C013 C01Z 1.41(2) . ?
C014 H014 0.9500 . ?
C014 C01X 1.41(2) . ?
C015 H015 0.9500 . ?
C015 C02K 1.40(3) . ?
C016 C01W 1.42(2) . ?
C017 H017 0.9500 . ?
C017 C01H 1.39(2) . ?
C017 C01V 1.36(2) . ?
C018 H018 0.9500 . ?
C019 C01J 1.414(19) . ?
C019 C01L 1.37(2) . ?
C019 C021 1.49(2) . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01A H01N 0.9800 . ?
C01B H01D 0.9500 . ?
C01B C01M 1.38(2) . ?
C01C H01E 0.9500 . ?
C01C C027 1.39(2) . ?
C01D H01F 0.9500 . ?
C01D C02H 1.39(2) . ?
C01E C01F 1.38(2) . ?
C01E C025 1.42(2) . ?
C01F C01R 1.38(2) . ?
C01G H01O 0.9500 . ?
C01G C01Z 1.40(2) . ?
C01H H01H 0.9500 . ?
C01I H01P 0.9500 . ?
C01I C02B 1.39(2) . ?
C01J H01R 0.9500 . ?
C01L H01S 0.9500 . ?
C01L C022 1.41(2) . ?
C01M H01M 0.9500 . ?
C01N C01S 1.43(2) . ?
C01N C024 1.40(2) . ?
C01O H01T 0.9500 . ?
C01O C01P 1.40(2) . ?
C01O C026 1.35(2) . ?
C01P H01W 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C023 1.41(2) . ?
C01R C02A 1.39(2) . ?
C01T H01X 0.9500 . ?
C01T C02D 1.35(2) . ?
C01U H01U 0.9500 . ?
C01U C02C 1.33(2) . ?
C01V H01V 0.9500 . ?
C01Y H01G 0.9800 . ?
C01Y H01I 0.9800 . ?
C01Y H01J 0.9800 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02M 1.38(2) . ?
C021 C028 1.40(2) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C024 1.36(2) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02J 1.38(2) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02F 1.38(2) . ?
C028 H028 0.9500 . ?
C028 C02E 1.41(2) . ?
C029 H02E 0.9800 . ?
C029 H02G 0.9800 . ?
C029 H02I 0.9800 . ?
C02A H02J 0.9500 . ?
C02A C02J 1.35(3) . ?
C02B H02K 0.9500 . ?
C02B C02I 1.31(2) . ?
C02C H02C 0.9500 . ?
C02C C02H 1.40(2) . ?
C02D H02L 0.9500 . ?
C02D C02I 1.44(3) . ?
C02E H02N 0.9500 . ?
C02E C02K 1.36(3) . ?
C02F H02F 0.9500 . ?
C02F C02M 1.39(3) . ?
C02G H02O 0.9800 . ?
C02G H02P 0.9800 . ?
C02G H02Q 0.9800 . ?
C02H H02H 0.9500 . ?
C02I H02R 0.9500 . ?
C02J H02S 0.9500 . ?
C02K H02T 0.9500 . ?
C02L H02A 0.9800 . ?
C02L H02B 0.9800 . ?
C02L H02D 0.9800 . ?
C02M H02M 0.9500 . ?

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
O007 Pd01 P005 93.8(3) . . ?
N00G Pd01 P005 175.7(3) . . ?
N00G Pd01 O007 84.1(4) . . ?
C012 Pd01 P005 89.1(4) . . ?
C012 Pd01 O007 177.0(5) . . ?
C012 Pd01 N00G 92.9(5) . . ?
O008 Pd02 P006 93.6(3) . . ?
N00I Pd02 P006 173.4(4) . . ?
N00I Pd02 O008 86.8(4) . . ?
C01A Pd02 P006 88.8(5) . . ?
C01A Pd02 O008 177.2(5) . . ?
C01A Pd02 N00I 91.0(6) . . ?
O008 S003 C00U 105.4(7) . . ?
O00E S003 O008 111.2(6) . . ?
O00E S003 C00U 106.1(7) . . ?
O00H S003 O008 110.4(7) . . ?
O00H S003 O00E 116.6(7) . . ?
O00H S003 C00U 106.4(7) . . ?
O007 S004 C01W 104.3(7) . . ?
O00C S004 O007 110.8(6) . . ?
O00C S004 O00F 116.0(7) . . ?
O00C S004 C01W 106.5(7) . . ?
O00F S004 O007 111.5(6) . . ?
O00F S004 C01W 106.8(7) . . ?
C00O P005 Pd01 118.5(5) . . ?
C00O P005 C016 103.5(7) . . ?
C00R P005 Pd01 110.5(4) . . ?
C00R P005 C00O 106.8(7) . . ?
C00R P005 C016 102.3(6) . . ?
C016 P005 Pd01 113.8(5) . . ?
C00X P006 Pd02 113.1(5) . . ?
C01K P006 Pd02 118.1(5) . . ?
C01K P006 C00X 103.3(7) . . ?
C01K P006 C01X 106.3(7) . . ?
C01X P006 Pd02 111.7(5) . . ?
C01X P006 C00X 102.9(6) . . ?
S004 O007 Pd01 114.5(6) . . ?
S003 O008 Pd02 115.4(6) . . ?
C01E O009 C02G 119.0(13) . . ?
C01N O00A C01Y 118.5(13) . . ?
C00S O00B C02L 116.8(13) . . ?
C01R O00D C029 118.5(13) . . ?
C01C N00G Pd01 120.2(9) . . ?
C01C N00G C020 118.3(13) . . ?
C020 N00G Pd01 121.5(10) . . ?
C01I N00I Pd02 116.3(11) . . ?
C01I N00I C01T 117.8(14) . . ?
C01T N00I Pd02 125.8(11) . . ?
C00L C00J H00J 120.6 . . ?
C00L C00J C00Y 118.8(14) . . ?
C00Y C00J H00J 120.6 . . ?
C01K C00K H00K 119.3 . . ?
C01P C00K H00K 119.3 . . ?
C01P C00K C01K 121.4(15) . . ?
C00J C00L C00M 120.8(13) . . ?
C00Q C00L C00J 118.8(13) . . ?
C00Q C00L C00M 120.4(13) . . ?
C00T C00M C00L 119.2(13) . . ?
C01D C00M C00L 120.4(14) . . ?
C01D C00M C00T 120.4(14) . . ?
C00O C00N C01S 126.4(13) . . ?
C010 C00N C00O 118.3(14) . . ?
C010 C00N C01S 115.3(13) . . ?
C00N C00O P005 119.2(11) . . ?
C01H C00O P005 121.3(12) . . ?
C01H C00O C00N 119.4(14) . . ?
C018 C00P H00P 119.3 . . ?
C018 C00P C01B 121.4(15) . . ?
C01B C00P H00P 119.3 . . ?
C00L C00Q H00Q 117.4 . . ?
C00L C00Q C016 125.1(14) . . ?
C016 C00Q H00Q 117.4 . . ?
C011 C00R P005 121.6(11) . . ?
C018 C00R P005 118.7(12) . . ?
C018 C00R C011 119.3(13) . . ?
O00B C00S C01S 114.0(14) . . ?
C01Q C00S O00B 122.9(16) . . ?
C01Q C00S C01S 123.0(17) . . ?
C00M C00T H00T 121.0 . . ?
C00M C00T C01U 117.9(15) . . ?
C01U C00T H00T 121.0 . . ?
C00X C00U S003 125.1(12) . . ?
C00X C00U C022 119.4(15) . . ?
C022 C00U S003 115.2(12) . . ?
C01K C00V C01F 124.5(13) . . ?
C026 C00V C01F 117.7(14) . . ?
C026 C00V C01K 117.7(14) . . ?
C014 C00W H00W 119.7 . . ?
C01G C00W H00W 119.7 . . ?
C01G C00W C014 120.5(14) . . ?
C00U C00X P006 123.2(12) . . ?
C00U C00X C01J 119.8(14) . . ?
C01J C00X P006 116.9(11) . . ?
C00J C00Y H00Y 119.1 . . ?
C01W C00Y C00J 121.8(14) . . ?
C01W C00Y H00Y 119.1 . . ?
C015 C00Z H00Z 118.7 . . ?
C015 C00Z C021 122.7(16) . . ?
C021 C00Z H00Z 118.7 . . ?
C00N C010 H010 119.7 . . ?
C00N C010 C01V 120.7(14) . . ?
C01V C010 H010 119.7 . . ?
C00R C011 H011 121.0 . . ?
C01M C011 C00R 117.9(15) . . ?
C01M C011 H011 121.0 . . ?
Pd01 C012 H01A 109.5 . . ?
Pd01 C012 H01B 109.5 . . ?
Pd01 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C01X C013 H013 119.6 . . ?
C01X C013 C01Z 120.9(14) . . ?
C01Z C013 H013 119.6 . . ?
C00W C014 H014 120.4 . . ?
C00W C014 C01X 119.1(15) . . ?
C01X C014 H014 120.4 . . ?
C00Z C015 H015 121.8 . . ?
C00Z C015 C02K 116.4(18) . . ?
C02K C015 H015 121.8 . . ?
C00Q C016 P005 119.6(11) . . ?
C00Q C016 C01W 116.9(14) . . ?
C01W C016 P005 123.5(12) . . ?
C01H C017 H017 119.9 . . ?
C01V C017 H017 119.9 . . ?
C01V C017 C01H 120.1(14) . . ?
C00P C018 C00R 120.6(16) . . ?
C00P C018 H018 119.7 . . ?
C00R C018 H018 119.7 . . ?
C01J C019 C021 119.3(13) . . ?
C01L C019 C01J 118.5(14) . . ?
C01L C019 C021 122.1(14) . . ?
Pd02 C01A H01K 109.5 . . ?
Pd02 C01A H01L 109.5 . . ?
Pd02 C01A H01N 109.5 . . ?
H01K C01A H01L 109.5 . . ?
H01K C01A H01N 109.5 . . ?
H01L C01A H01N 109.5 . . ?
C00P C01B H01D 121.3 . . ?
C01M C01B C00P 117.4(15) . . ?
C01M C01B H01D 121.3 . . ?
N00G C01C H01E 118.2 . . ?
N00G C01C C027 123.6(14) . . ?
C027 C01C H01E 118.2 . . ?
C00M C01D H01F 119.5 . . ?
C00M C01D C02H 121.0(15) . . ?
C02H C01D H01F 119.5 . . ?
O009 C01E C01F 117.9(14) . . ?
O009 C01E C025 122.0(16) . . ?
C01F C01E C025 120.1(16) . . ?
C01E C01F C00V 119.5(14) . . ?
C01E C01F C01R 120.9(15) . . ?
C01R C01F C00V 119.2(14) . . ?
C00W C01G H01O 119.4 . . ?
C00W C01G C01Z 121.3(14) . . ?
C01Z C01G H01O 119.4 . . ?
C00O C01H C017 121.9(15) . . ?
C00O C01H H01H 119.1 . . ?
C017 C01H H01H 119.1 . . ?
N00I C01I H01P 118.5 . . ?
N00I C01I C02B 123.0(15) . . ?
C02B C01I H01P 118.5 . . ?
C00X C01J C019 121.1(14) . . ?
C00X C01J H01R 119.5 . . ?
C019 C01J H01R 119.5 . . ?
C00K C01K P006 119.5(11) . . ?
C00K C01K C00V 119.1(14) . . ?
C00V C01K P006 121.2(11) . . ?
C019 C01L H01S 119.7 . . ?
C019 C01L C022 120.6(14) . . ?
C022 C01L H01S 119.7 . . ?
C011 C01M H01M 118.4 . . ?
C01B C01M C011 123.3(16) . . ?
C01B C01M H01M 118.4 . . ?
O00A C01N C01S 115.3(13) . . ?
O00A C01N C024 123.5(16) . . ?
C024 C01N C01S 121.0(16) . . ?
C01P C01O H01T 121.2 . . ?
C026 C01O H01T 121.2 . . ?
C026 C01O C01P 117.7(16) . . ?
C00K C01P C01O 120.0(15) . . ?
C00K C01P H01W 120.0 . . ?
C01O C01P H01W 120.0 . . ?
C00S C01Q H01Q 120.5 . . ?
C00S C01Q C023 119.0(17) . . ?
C023 C01Q H01Q 120.5 . . ?
O00D C01R C01F 116.9(15) . . ?
O00D C01R C02A 124.9(16) . . ?
C01F C01R C02A 118.2(16) . . ?
C00S C01S C00N 122.9(14) . . ?
C00S C01S C01N 116.9(15) . . ?
C01N C01S C00N 119.8(15) . . ?
N00I C01T H01X 118.1 . . ?
N00I C01T C02D 123.7(17) . . ?
C02D C01T H01X 118.1 . . ?
C00T C01U H01U 119.0 . . ?
C02C C01U C00T 122.1(16) . . ?
C02C C01U H01U 119.0 . . ?
C010 C01V H01V 120.3 . . ?
C017 C01V C010 119.4(14) . . ?
C017 C01V H01V 120.3 . . ?
C00Y C01W S004 115.9(11) . . ?
C00Y C01W C016 118.5(14) . . ?
C016 C01W S004 125.6(13) . . ?
C013 C01X P006 120.8(11) . . ?
C013 C01X C014 119.8(14) . . ?
C014 C01X P006 119.4(12) . . ?
O00A C01Y H01G 109.5 . . ?
O00A C01Y H01I 109.5 . . ?
O00A C01Y H01J 109.5 . . ?
H01G C01Y H01I 109.5 . . ?
H01G C01Y H01J 109.5 . . ?
H01I C01Y H01J 109.5 . . ?
C013 C01Z H01Z 120.9 . . ?
C01G C01Z C013 118.2(15) . . ?
C01G C01Z H01Z 120.9 . . ?
N00G C020 H020 120.1 . . ?
N00G C020 C02M 119.7(16) . . ?
C02M C020 H020 120.1 . . ?
C00Z C021 C019 122.3(14) . . ?
C028 C021 C00Z 118.3(14) . . ?
C028 C021 C019 119.4(14) . . ?
C00U C022 C01L 120.5(15) . . ?
C00U C022 H022 119.7 . . ?
C01L C022 H022 119.7 . . ?
C01Q C023 H023 119.4 . . ?
C024 C023 C01Q 121.2(17) . . ?
C024 C023 H023 119.4 . . ?
C01N C024 H024 120.6 . . ?
C023 C024 C01N 118.8(17) . . ?
C023 C024 H024 120.6 . . ?
C01E C025 H025 121.3 . . ?
C02J C025 C01E 117.4(17) . . ?
C02J C025 H025 121.3 . . ?
C00V C026 H026 117.9 . . ?
C01O C026 C00V 124.2(16) . . ?
C01O C026 H026 117.9 . . ?
C01C C027 H027 121.1 . . ?
C02F C027 C01C 117.7(17) . . ?
C02F C027 H027 121.1 . . ?
C021 C028 H028 120.3 . . ?
C021 C028 C02E 119.5(17) . . ?
C02E C028 H028 120.3 . . ?
O00D C029 H02E 109.5 . . ?
O00D C029 H02G 109.5 . . ?
O00D C029 H02I 109.5 . . ?
H02E C029 H02G 109.5 . . ?
H02E C029 H02I 109.5 . . ?
H02G C029 H02I 109.5 . . ?
C01R C02A H02J 119.4 . . ?
C02J C02A C01R 121.1(18) . . ?
C02J C02A H02J 119.4 . . ?
C01I C02B H02K 120.4 . . ?
C02I C02B C01I 119.1(17) . . ?
C02I C02B H02K 120.4 . . ?
C01U C02C H02C 120.2 . . ?
C01U C02C C02H 119.7(16) . . ?
C02H C02C H02C 120.2 . . ?
C01T C02D H02L 121.6 . . ?
C01T C02D C02I 116.9(17) . . ?
C02I C02D H02L 121.6 . . ?
C028 C02E H02N 120.0 . . ?
C02K C02E C028 120.0(18) . . ?
C02K C02E H02N 120.0 . . ?
C027 C02F H02F 120.8 . . ?
C027 C02F C02M 118.3(17) . . ?
C02M C02F H02F 120.8 . . ?
O009 C02G H02O 109.5 . . ?
O009 C02G H02P 109.5 . . ?
O009 C02G H02Q 109.5 . . ?
H02O C02G H02P 109.5 . . ?
H02O C02G H02Q 109.5 . . ?
H02P C02G H02Q 109.5 . . ?
C01D C02H C02C 119.0(16) . . ?
C01D C02H H02H 120.5 . . ?
C02C C02H H02H 120.5 . . ?
C02B C02I C02D 119.3(17) . . ?
C02B C02I H02R 120.4 . . ?
C02D C02I H02R 120.4 . . ?
C025 C02J H02S 119.0 . . ?
C02A C02J C025 122.0(17) . . ?
C02A C02J H02S 119.0 . . ?
C015 C02K H02T 118.4 . . ?
C02E C02K C015 123.1(18) . . ?
C02E C02K H02T 118.4 . . ?
O00B C02L H02A 109.5 . . ?
O00B C02L H02B 109.5 . . ?
O00B C02L H02D 109.5 . . ?
H02A C02L H02B 109.5 . . ?
H02A C02L H02D 109.5 . . ?
H02B C02L H02D 109.5 . . ?
C020 C02M C02F 121.1(18) . . ?
C020 C02M H02M 119.5 . . ?
C02F C02M H02M 119.5 . . ?

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
Pd01 P005 C00O C00N 23.8(13) . . . . ?
Pd01 P005 C00O C01H -159.3(10) . . . . ?
Pd01 P005 C00R C011 97.6(11) . . . . ?
Pd01 P005 C00R C018 -76.3(12) . . . . ?
Pd01 P005 C016 C00Q -163.5(10) . . . . ?
Pd01 P005 C016 C01W 17.1(14) . . . . ?
Pd01 N00G C01C C027 165.4(14) . . . . ?
Pd01 N00G C020 C02M -172.0(13) . . . . ?
Pd02 P006 C00X C00U -25.6(13) . . . . ?
Pd02 P006 C00X C01J 157.1(9) . . . . ?
Pd02 P006 C01K C00K 153.4(10) . . . . ?
Pd02 P006 C01K C00V -32.8(14) . . . . ?
Pd02 P006 C01X C013 -83.2(13) . . . . ?
Pd02 P006 C01X C014 95.9(12) . . . . ?
Pd02 N00I C01I C02B -176.5(13) . . . . ?
Pd02 N00I C01T C02D 177.1(13) . . . . ?
S003 C00U C00X P006 9.1(19) . . . . ?
S003 C00U C00X C01J -173.7(11) . . . . ?
S003 C00U C022 C01L 175.3(12) . . . . ?
P005 C00O C01H C017 -174.4(11) . . . . ?
P005 C00R C011 C01M -171.8(11) . . . . ?
P005 C00R C018 C00P 170.4(12) . . . . ?
P005 C016 C01W S004 -0.3(19) . . . . ?
P005 C016 C01W C00Y 179.6(11) . . . . ?
P006 C00X C01J C019 178.5(10) . . . . ?
O007 S004 C01W C00Y 130.3(12) . . . . ?
O007 S004 C01W C016 -49.8(14) . . . . ?
O008 S003 C00U C00X 44.8(14) . . . . ?
O008 S003 C00U C022 -128.6(12) . . . . ?
O009 C01E C01F C00V 0(2) . . . . ?
O009 C01E C01F C01R 172.9(14) . . . . ?
O009 C01E C025 C02J -175.4(15) . . . . ?
O00A C01N C01S C00N -6.1(19) . . . . ?
O00A C01N C01S C00S -179.0(12) . . . . ?
O00A C01N C024 C023 177.3(15) . . . . ?
O00B C00S C01Q C023 -178.4(14) . . . . ?
O00B C00S C01S C00N 7(2) . . . . ?
O00B C00S C01S C01N 179.9(12) . . . . ?
O00C S004 O007 Pd01 -167.1(6) . . . . ?
O00C S004 C01W C00Y 13.0(14) . . . . ?
O00C S004 C01W C016 -167.1(13) . . . . ?
O00D C01R C02A C02J 178.0(17) . . . . ?
O00E S003 O008 Pd02 36.6(8) . . . . ?
O00E S003 C00U C00X -73.2(14) . . . . ?
O00E S003 C00U C022 113.4(12) . . . . ?
O00F S004 O007 Pd01 -36.1(8) . . . . ?
O00F S004 C01W C00Y -111.5(12) . . . . ?
O00F S004 C01W C016 68.3(14) . . . . ?
N00G C01C C027 C02F 12(3) . . . . ?
N00G C020 C02M C02F 1(3) . . . . ?
O00H S003 O008 Pd02 167.6(6) . . . . ?
O00H S003 C00U C00X 162.0(13) . . . . ?
O00H S003 C00U C022 -11.4(13) . . . . ?
N00I C01I C02B C02I -4(3) . . . . ?
N00I C01T C02D C02I 2(3) . . . . ?
C00J C00L C00M C00T -149.7(14) . . . . ?
C00J C00L C00M C01D 31(2) . . . . ?
C00J C00L C00Q C016 3(2) . . . . ?
C00J C00Y C01W S004 179.4(11) . . . . ?
C00J C00Y C01W C016 -1(2) . . . . ?
C00L C00J C00Y C01W 2(2) . . . . ?
C00L C00M C00T C01U 178.7(13) . . . . ?
C00L C00M C01D C02H -179.8(14) . . . . ?
C00L C00Q C016 P005 179.4(11) . . . . ?
C00L C00Q C016 C01W -1(2) . . . . ?
C00M C00L C00Q C016 -176.7(14) . . . . ?
C00M C00T C01U C02C 3(2) . . . . ?
C00M C01D C02H C02C 0(3) . . . . ?
C00N C00O C01H C017 2(2) . . . . ?
C00N C010 C01V C017 4(2) . . . . ?
C00O P005 C00R C011 -32.6(13) . . . . ?
C00O P005 C00R C018 153.5(12) . . . . ?
C00O P005 C016 C00Q -33.6(13) . . . . ?
C00O P005 C016 C01W 147.0(12) . . . . ?
C00O C00N C010 C01V -3(2) . . . . ?
C00O C00N C01S C00S -113.5(17) . . . . ?
C00O C00N C01S C01N 74(2) . . . . ?
C00P C01B C01M C011 -3(2) . . . . ?
C00Q C00L C00M C00T 30(2) . . . . ?
C00Q C00L C00M C01D -149.8(14) . . . . ?
C00Q C016 C01W S004 -179.7(11) . . . . ?
C00Q C016 C01W C00Y 0(2) . . . . ?
C00R P005 C00O C00N 149.3(11) . . . . ?
C00R P005 C00O C01H -33.9(14) . . . . ?
C00R P005 C016 C00Q 77.3(12) . . . . ?
C00R P005 C016 C01W -102.1(13) . . . . ?
C00R C011 C01M C01B 1(2) . . . . ?
C00S C01Q C023 C024 1(3) . . . . ?
C00T C00M C01D C02H 1(2) . . . . ?
C00T C01U C02C C02H -2(3) . . . . ?
C00U S003 O008 Pd02 -77.9(8) . . . . ?
C00U C00X C01J C019 1(2) . . . . ?
C00V C01F C01R O00D -3(2) . . . . ?
C00V C01F C01R C02A 178.5(15) . . . . ?
C00W C014 C01X P006 -175.2(12) . . . . ?
C00W C014 C01X C013 4(2) . . . . ?
C00W C01G C01Z C013 -3(2) . . . . ?
C00X P006 C01K C00K -80.9(12) . . . . ?
C00X P006 C01K C00V 92.9(13) . . . . ?
C00X P006 C01X C013 155.2(13) . . . . ?
C00X P006 C01X C014 -25.7(14) . . . . ?
C00X C00U C022 C01L 1(2) . . . . ?
C00Y C00J C00L C00M 176.5(13) . . . . ?
C00Y C00J C00L C00Q -3(2) . . . . ?
C00Z C015 C02K C02E 1(3) . . . . ?
C00Z C021 C028 C02E 0(2) . . . . ?
C010 C00N C00O P005 176.6(11) . . . . ?
C010 C00N C00O C01H 0(2) . . . . ?
C010 C00N C01S C00S 66.7(19) . . . . ?
C010 C00N C01S C01N -105.8(16) . . . . ?
C011 C00R C018 C00P -4(2) . . . . ?
C014 C00W C01G C01Z 3(2) . . . . ?
C015 C00Z C021 C019 -174.2(14) . . . . ?
C015 C00Z C021 C028 3(2) . . . . ?
C016 P005 C00O C00N -103.2(12) . . . . ?
C016 P005 C00O C01H 73.7(13) . . . . ?
C016 P005 C00R C011 -140.9(12) . . . . ?
C016 P005 C00R C018 45.2(13) . . . . ?
C018 C00P C01B C01M 1(2) . . . . ?
C018 C00R C011 C01M 2(2) . . . . ?
C019 C01L C022 C00U -3(2) . . . . ?
C019 C021 C028 C02E 177.0(14) . . . . ?
C01B C00P C018 C00R 2(2) . . . . ?
C01C N00G C020 C02M 7(2) . . . . ?
C01C C027 C02F C02M -3(3) . . . . ?
C01D C00M C00T C01U -2(2) . . . . ?
C01E C01F C01R O00D -176.0(14) . . . . ?
C01E C01F C01R C02A 6(2) . . . . ?
C01E C025 C02J C02A -1(3) . . . . ?
C01F C00V C01K P006 9(2) . . . . ?
C01F C00V C01K C00K -176.9(14) . . . . ?
C01F C00V C026 C01O 177.0(15) . . . . ?
C01F C01E C025 C02J 3(2) . . . . ?
C01F C01R C02A C02J -4(3) . . . . ?
C01G C00W C014 C01X -3(2) . . . . ?
C01H C017 C01V C010 -2(2) . . . . ?
C01I N00I C01T C02D -1(2) . . . . ?
C01I C02B C02I C02D 5(3) . . . . ?
C01J C019 C01L C022 4(2) . . . . ?
C01J C019 C021 C00Z -34(2) . . . . ?
C01J C019 C021 C028 148.9(14) . . . . ?
C01K P006 C00X C00U -154.4(12) . . . . ?
C01K P006 C00X C01J 28.3(12) . . . . ?
C01K P006 C01X C013 46.9(14) . . . . ?
C01K P006 C01X C014 -134.0(12) . . . . ?
C01K C00K C01P C01O -1(2) . . . . ?
C01K C00V C01F C01E -74(2) . . . . ?
C01K C00V C01F C01R 113.2(18) . . . . ?
C01K C00V C026 C01O 1(3) . . . . ?
C01L C019 C01J C00X -3(2) . . . . ?
C01L C019 C021 C00Z 146.2(15) . . . . ?
C01L C019 C021 C028 -31(2) . . . . ?
C01P C00K C01K P006 175.0(12) . . . . ?
C01P C00K C01K C00V 1(2) . . . . ?
C01P C01O C026 C00V -1(3) . . . . ?
C01Q C00S C01S C00N -169.4(14) . . . . ?
C01Q C00S C01S C01N 3(2) . . . . ?
C01Q C023 C024 C01N 0(3) . . . . ?
C01R C02A C02J C025 2(3) . . . . ?
C01S C00N C00O P005 -3(2) . . . . ?
C01S C00N C00O C01H 179.9(15) . . . . ?
C01S C00N C010 C01V 177.0(13) . . . . ?
C01S C00S C01Q C023 -2(2) . . . . ?
C01S C01N C024 C023 2(2) . . . . ?
C01T N00I C01I C02B 1(2) . . . . ?
C01T C02D C02I C02B -4(3) . . . . ?
C01U C02C C02H C01D 1(3) . . . . ?
C01V C017 C01H C00O -1(2) . . . . ?
C01W S004 O007 Pd01 78.7(7) . . . . ?
C01X P006 C00X C00U 95.1(13) . . . . ?
C01X P006 C00X C01J -82.2(11) . . . . ?
C01X P006 C01K C00K 27.0(14) . . . . ?
C01X P006 C01K C00V -159.2(12) . . . . ?
C01X C013 C01Z C01G 3(2) . . . . ?
C01Y O00A C01N C01S -179.3(13) . . . . ?
C01Y O00A C01N C024 5(2) . . . . ?
C01Z C013 C01X P006 175.2(12) . . . . ?
C01Z C013 C01X C014 -4(2) . . . . ?
C020 N00G C01C C027 -14(3) . . . . ?
C021 C00Z C015 C02K -4(2) . . . . ?
C021 C019 C01J C00X 177.5(13) . . . . ?
C021 C019 C01L C022 -176.5(14) . . . . ?
C021 C028 C02E C02K -2(3) . . . . ?
C022 C00U C00X P006 -177.7(11) . . . . ?
C022 C00U C00X C01J 0(2) . . . . ?
C024 C01N C01S C00N 169.8(14) . . . . ?
C024 C01N C01S C00S -3(2) . . . . ?
C025 C01E C01F C00V -177.9(14) . . . . ?
C025 C01E C01F C01R -5(2) . . . . ?
C026 C00V C01F C01E 110.1(17) . . . . ?
C026 C00V C01F C01R -63(2) . . . . ?
C026 C00V C01K P006 -174.8(12) . . . . ?
C026 C00V C01K C00K -1(2) . . . . ?
C026 C01O C01P C00K 1(2) . . . . ?
C027 C02F C02M C020 -3(3) . . . . ?
C028 C02E C02K C015 1(3) . . . . ?
C029 O00D C01R C01F 155.5(14) . . . . ?
C029 O00D C01R C02A -26(2) . . . . ?
C02G O009 C01E C01F -178.9(14) . . . . ?
C02G O009 C01E C025 -1(2) . . . . ?
C02L O00B C00S C01Q -11(2) . . . . ?
C02L O00B C00S C01S 172.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
