# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_jh1nl5
_audit_block_doi                 10.5517/ccdc.csd.cc1ppj74
_database_code_depnum_ccdc_archive 'CCDC 1569816'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2014-08-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H14 N4 S'
_chemical_formula_sum            'C12 H14 N4 S'
_chemical_formula_weight         246.33
_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'
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                   15.073(5)
_cell_length_b                   4.9158(16)
_cell_length_c                   16.419(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.242(4)
_cell_angle_gamma                90
_cell_volume                     1200.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5059
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.316
_cell_measurement_theta_min      2.514
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1549 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8570.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12650
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.360
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2379
_reflns_number_total             2698
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.026
_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)+(0.0324P)²+0.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0847
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), C2(H2), C3(H3A), C4(H4A), C5(H5), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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
S1 S 0.89743(2) -0.10704(8) 0.57126(2) 0.01678(11) Uani 1 1 d . . . . .
N1 N 0.84277(9) 1.1154(3) 0.20186(8) 0.0221(3) Uani 1 1 d . . . . .
H1 H 0.8578 1.2510 0.1718 0.027 Uiso 1 1 calc R U . . .
N2 N 0.84652(8) 0.4165(2) 0.38928(7) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.89157(8) 0.2618(2) 0.45310(7) 0.0146(3) Uani 1 1 d . . . . .
H3 H 0.9496 0.2842 0.4696 0.018 Uiso 1 1 calc R U . . .
N4 N 0.75834(8) 0.0523(3) 0.45982(8) 0.0187(3) Uani 1 1 d . . . . .
H4 H 0.7351 0.1660 0.4207 0.022 Uiso 1 1 calc R U . . .
C1 C 0.75717(11) 1.0141(3) 0.19902(9) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.67684(12) 1.0962(3) 0.15139(10) 0.0278(4) Uani 1 1 d . . . . .
H2 H 0.6752 1.2415 0.1130 0.033 Uiso 1 1 calc R U . . .
C3 C 0.59993(12) 0.9596(4) 0.16189(10) 0.0304(4) Uani 1 1 d . . . . .
H3A H 0.5441 1.0126 0.1304 0.037 Uiso 1 1 calc R U . . .
C4 C 0.60201(11) 0.7438(4) 0.21796(10) 0.0276(4) Uani 1 1 d . . . . .
H4A H 0.5478 0.6528 0.2237 0.033 Uiso 1 1 calc R U . . .
C5 C 0.68178(10) 0.6615(3) 0.26496(9) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.6827 0.5148 0.3028 0.026 Uiso 1 1 calc R U . . .
C6 C 0.76136(10) 0.7974(3) 0.25608(8) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.85453(10) 0.7742(3) 0.29382(8) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.90029(11) 0.9733(3) 0.25829(9) 0.0192(3) Uani 1 1 d . . . . .
H8 H 0.9631 1.0061 0.2715 0.023 Uiso 1 1 calc R U . . .
C9 C 0.89426(10) 0.5946(3) 0.35875(8) 0.0154(3) Uani 1 1 d . . . . .
H9 H 0.9567 0.6078 0.3794 0.019 Uiso 1 1 calc R U . . .
C10 C 0.84545(9) 0.0764(3) 0.48957(8) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.69886(10) -0.1485(3) 0.48737(10) 0.0231(3) Uani 1 1 d . . . . .
H11A H 0.7086 -0.1549 0.5484 0.028 Uiso 1 1 calc R U . . .
H11B H 0.7123 -0.3307 0.4667 0.028 Uiso 1 1 calc R U . . .
C12 C 0.60206(11) -0.0741(4) 0.45534(11) 0.0319(4) Uani 1 1 d . . . . .
H12A H 0.5923 -0.0730 0.3949 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5892 0.1068 0.4756 0.048 Uiso 1 1 calc R U . . .
H12C H 0.5621 -0.2080 0.4748 0.048 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
S1 C10 1.6995(15) . ?
N1 H1 0.8800 . ?
N1 C1 1.377(2) . ?
N1 C8 1.357(2) . ?
N2 N3 1.3818(16) . ?
N2 C9 1.2849(19) . ?
N3 H3 0.8800 . ?
N3 C10 1.3437(18) . ?
N4 H4 0.8800 . ?
N4 C10 1.3306(19) . ?
N4 C11 1.454(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.413(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.445(2) . ?
C7 C8 1.380(2) . ?
C7 C9 1.439(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 125.4 . . ?
C8 N1 H1 125.4 . . ?
C8 N1 C1 109.21(13) . . ?
C9 N2 N3 115.67(12) . . ?
N2 N3 H3 120.5 . . ?
C10 N3 N2 119.01(12) . . ?
C10 N3 H3 120.5 . . ?
C10 N4 H4 117.7 . . ?
C10 N4 C11 124.59(13) . . ?
C11 N4 H4 117.7 . . ?
N1 C1 C2 129.79(15) . . ?
N1 C1 C6 107.97(13) . . ?
C2 C1 C6 122.24(16) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.58(16) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.46(16) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 C3 120.95(17) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.04(15) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 106.31(13) . . ?
C5 C6 C1 118.72(14) . . ?
C5 C6 C7 134.97(14) . . ?
C8 C7 C6 106.25(13) . . ?
C8 C7 C9 124.88(14) . . ?
C9 C7 C6 128.79(14) . . ?
N1 C8 C7 110.26(14) . . ?
N1 C8 H8 124.9 . . ?
C7 C8 H8 124.9 . . ?
N2 C9 C7 120.97(13) . . ?
N2 C9 H9 119.5 . . ?
C7 C9 H9 119.5 . . ?
N3 C10 S1 120.37(11) . . ?
N4 C10 S1 123.03(11) . . ?
N4 C10 N3 116.57(13) . . ?
N4 C11 H11A 109.7 . . ?
N4 C11 H11B 109.7 . . ?
N4 C11 C12 109.63(14) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 S1 0.88 2.54 3.4182(15) 173.6 4_575
N3 H3 S1 0.88 2.65 3.3558(16) 138.0 3_756

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
N1 C1 C2 C3 -179.13(15) . . . . ?
N1 C1 C6 C5 179.54(13) . . . . ?
N1 C1 C6 C7 0.16(16) . . . . ?
N2 N3 C10 S1 -177.04(10) . . . . ?
N2 N3 C10 N4 1.16(19) . . . . ?
N3 N2 C9 C7 -178.00(12) . . . . ?
C1 N1 C8 C7 0.29(17) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C6 C7 C8 0.00(16) . . . . ?
C1 C6 C7 C9 176.69(14) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
C2 C1 C6 C7 -179.49(14) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C7 178.99(16) . . . . ?
C5 C6 C7 C8 -179.22(16) . . . . ?
C5 C6 C7 C9 -2.5(3) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C6 C7 C8 N1 -0.18(16) . . . . ?
C6 C7 C9 N2 2.9(2) . . . . ?
C8 N1 C1 C2 179.34(16) . . . . ?
C8 N1 C1 C6 -0.28(16) . . . . ?
C8 C7 C9 N2 179.06(14) . . . . ?
C9 N2 N3 C10 178.22(12) . . . . ?
C9 C7 C8 N1 -177.02(13) . . . . ?
C10 N4 C11 C12 166.61(14) . . . . ?
C11 N4 C10 S1 -6.1(2) . . . . ?
C11 N4 C10 N3 175.70(13) . . . . ?

####################################################################### 
# 
# 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_jhn1pdcl2
_audit_block_doi                 10.5517/ccdc.csd.cc1yx3ts
_database_code_depnum_ccdc_archive 'CCDC 1814486'
_audit_update_record             
;
2018-05-03 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H22 N8 Pd S2, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H36 N10 O2 Pd S2'
_chemical_formula_weight         715.19
_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'
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                   8.4859(5)
_cell_length_b                   10.4674(6)
_cell_length_c                   10.4763(6)
_cell_angle_alpha                62.2180(10)
_cell_angle_beta                 71.7410(10)
_cell_angle_gamma                78.4310(10)
_cell_volume                     780.19(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    99.97
_cell_measurement_theta_max      27.585
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0296 after correction.
The Ratio of minimum to maximum transmission is 0.8998.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16232
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3500
_reflns_number_total             3596
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      1.097
_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)+(0.0200P)²+0.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0465
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C2S(H2S)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 1.0000 0.0000 0.00957(5) Uani 1 2 d S T P . .
S1 S 0.23202(4) 1.03806(3) 0.12069(4) 0.01605(7) Uani 1 1 d . . . . .
N1 N 0.46743(13) 0.79385(11) 0.15770(12) 0.0119(2) Uani 1 1 d . . . . .
N2 N 0.30887(13) 0.74714(12) 0.23914(12) 0.0129(2) Uani 1 1 d . . . . .
N3 N 0.51259(14) 0.31961(12) 0.45378(12) 0.0149(2) Uani 1 1 d . . . . .
H3 H 0.4516 0.2476 0.5232 0.018 Uiso 1 1 calc R . . . .
N4 N 0.03562(14) 0.82204(12) 0.29554(13) 0.0185(2) Uani 1 1 d . . . . .
H4 H -0.0432 0.8924 0.2842 0.022 Uiso 1 1 calc R . . . .
C1 C 0.58883(16) 0.69479(14) 0.18236(14) 0.0129(2) Uani 1 1 d . . . . .
H1 H 0.6968 0.7277 0.1268 0.015 Uiso 1 1 calc R . . . .
C2 C 0.58389(16) 0.54355(14) 0.28072(14) 0.0125(2) Uani 1 1 d . . . . .
C3 C 0.73235(16) 0.44666(14) 0.28804(14) 0.0129(2) Uani 1 1 d . . . . .
C4 C 0.68250(16) 0.30852(14) 0.39847(14) 0.0135(2) Uani 1 1 d . . . . .
C5 C 0.45350(17) 0.45926(14) 0.38444(15) 0.0149(2) Uani 1 1 d . . . . .
H5 H 0.3402 0.4937 0.4041 0.018 Uiso 1 1 calc R . . . .
C6 C 0.89989(17) 0.46372(15) 0.20937(15) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.9358 0.5555 0.1333 0.020 Uiso 1 1 calc R . . . .
C7 C 1.01213(18) 0.34438(16) 0.24443(17) 0.0209(3) Uani 1 1 d . . . . .
H7 H 1.1259 0.3546 0.1913 0.025 Uiso 1 1 calc R . . . .
C8 C 0.96037(18) 0.20815(16) 0.35757(16) 0.0206(3) Uani 1 1 d . . . . .
H8 H 1.0404 0.1285 0.3807 0.025 Uiso 1 1 calc R . . . .
C9 C 0.79602(17) 0.18787(14) 0.43551(15) 0.0168(3) Uani 1 1 d . . . . .
H9 H 0.7611 0.0957 0.5114 0.020 Uiso 1 1 calc R . . . .
C10 C 0.19404(16) 0.85438(14) 0.22484(14) 0.0132(2) Uani 1 1 d . . . . .
C11 C -0.00859(18) 0.67390(15) 0.39016(18) 0.0247(3) Uani 1 1 d . . . . .
H11A H 0.0308 0.6173 0.3322 0.037 Uiso 1 1 calc GR . . . .
H11B H -0.1297 0.6717 0.4285 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.0432 0.6324 0.4739 0.037 Uiso 1 1 calc GR . . . .
O1S O 0.32286(13) 0.06865(11) 0.66507(12) 0.0233(2) Uani 1 1 d . . . . .
N3S N 0.36110(15) -0.16562(13) 0.82997(14) 0.0195(2) Uani 1 1 d . . . . .
C2S C 0.41120(18) -0.04378(16) 0.71305(18) 0.0229(3) Uani 1 1 d . . . . .
H2S H 0.5253 -0.0423 0.6611 0.027 Uiso 1 1 calc R . . . .
C4S C 0.1884(2) -0.17515(18) 0.91676(17) 0.0256(3) Uani 1 1 d . . . . .
H4SA H 0.1452 -0.0816 0.9182 0.038 Uiso 1 1 calc GR . . . .
H4SB H 0.1818 -0.2496 1.0191 0.038 Uiso 1 1 calc GR . . . .
H4SC H 0.1221 -0.2007 0.8714 0.038 Uiso 1 1 calc GR . . . .
C5S C 0.4713(2) -0.29522(17) 0.8719(2) 0.0314(4) Uani 1 1 d . . . . .
H5SA H 0.4307 -0.3706 0.8619 0.047 Uiso 1 1 calc GR . . . .
H5SB H 0.4743 -0.3293 0.9756 0.047 Uiso 1 1 calc GR . . . .
H5SC H 0.5835 -0.2734 0.8065 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.2876(3) . ?
Pd1 S1 2.2876(3) 2_675 ?
Pd1 N1 2.0229(11) 2_675 ?
Pd1 N1 2.0229(11) . ?
S1 C10 1.7503(13) . ?
N1 N2 1.3903(15) . ?
N1 C1 1.3007(17) . ?
N2 C10 1.3146(17) . ?
N3 H3 0.8800 . ?
N3 C4 1.3784(17) . ?
N3 C5 1.3639(16) . ?
N4 H4 0.8800 . ?
N4 C10 1.3399(17) . ?
N4 C11 1.4475(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.4313(17) . ?
C2 C3 1.4481(17) . ?
C2 C5 1.3885(18) . ?
C3 C4 1.4098(18) . ?
C3 C6 1.4010(18) . ?
C4 C9 1.4010(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.3845(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1S C2S 1.2371(18) . ?
N3S C2S 1.320(2) . ?
N3S C4S 1.457(2) . ?
N3S C5S 1.4496(19) . ?
C2S H2S 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 S1 180.0 . 2_675 ?
N1 Pd1 S1 97.05(3) . 2_675 ?
N1 Pd1 S1 97.05(3) 2_675 . ?
N1 Pd1 S1 82.95(3) . . ?
N1 Pd1 S1 82.94(3) 2_675 2_675 ?
N1 Pd1 N1 180.0 2_675 . ?
C10 S1 Pd1 95.19(4) . . ?
N2 N1 Pd1 120.82(8) . . ?
C1 N1 Pd1 123.28(9) . . ?
C1 N1 N2 115.72(10) . . ?
C10 N2 N1 112.87(10) . . ?
C4 N3 H3 125.2 . . ?
C5 N3 H3 125.2 . . ?
C5 N3 C4 109.58(11) . . ?
C10 N4 H4 119.3 . . ?
C10 N4 C11 121.40(12) . . ?
C11 N4 H4 119.3 . . ?
N1 C1 H1 115.2 . . ?
N1 C1 C2 129.60(12) . . ?
C2 C1 H1 115.2 . . ?
C1 C2 C3 122.13(12) . . ?
C5 C2 C1 131.79(12) . . ?
C5 C2 C3 106.07(11) . . ?
C4 C3 C2 106.83(11) . . ?
C6 C3 C2 133.93(12) . . ?
C6 C3 C4 119.22(12) . . ?
N3 C4 C3 107.78(11) . . ?
N3 C4 C9 130.09(12) . . ?
C9 C4 C3 122.13(12) . . ?
N3 C5 C2 109.74(11) . . ?
N3 C5 H5 125.1 . . ?
C2 C5 H5 125.1 . . ?
C3 C6 H6 120.6 . . ?
C7 C6 C3 118.80(13) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.04(13) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.39(13) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 H9 121.3 . . ?
C8 C9 C4 117.39(12) . . ?
C8 C9 H9 121.3 . . ?
N2 C10 S1 124.93(10) . . ?
N2 C10 N4 118.14(12) . . ?
N4 C10 S1 116.93(10) . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2S N3S C4S 120.16(12) . . ?
C2S N3S C5S 121.92(14) . . ?
C5S N3S C4S 117.85(13) . . ?
O1S C2S N3S 125.85(14) . . ?
O1S C2S H2S 117.1 . . ?
N3S C2S H2S 117.1 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O1S 0.88 2.03 2.9043(15) 172.4 .
N4 H4 O1S 0.88 2.26 2.9984(16) 141.5 2_566

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 S1 C10 N2 12.83(12) . . . . ?
Pd1 S1 C10 N4 -167.59(10) . . . . ?
Pd1 N1 N2 C10 -13.41(14) . . . . ?
Pd1 N1 C1 C2 -174.65(11) . . . . ?
N1 N2 C10 S1 -2.05(16) . . . . ?
N1 N2 C10 N4 178.38(11) . . . . ?
N1 C1 C2 C3 176.49(13) . . . . ?
N1 C1 C2 C5 -4.6(2) . . . . ?
N2 N1 C1 C2 0.5(2) . . . . ?
N3 C4 C9 C8 178.01(13) . . . . ?
C1 N1 N2 C10 171.36(12) . . . . ?
C1 C2 C3 C4 178.29(12) . . . . ?
C1 C2 C3 C6 -3.6(2) . . . . ?
C1 C2 C5 N3 -178.68(13) . . . . ?
C2 C3 C4 N3 1.02(14) . . . . ?
C2 C3 C4 C9 -179.69(12) . . . . ?
C2 C3 C6 C7 -178.97(14) . . . . ?
C3 C2 C5 N3 0.31(15) . . . . ?
C3 C4 C9 C8 -1.1(2) . . . . ?
C3 C6 C7 C8 -0.5(2) . . . . ?
C4 N3 C5 C2 0.33(15) . . . . ?
C4 C3 C6 C7 -1.1(2) . . . . ?
C5 N3 C4 C3 -0.86(15) . . . . ?
C5 N3 C4 C9 179.93(14) . . . . ?
C5 C2 C3 C4 -0.82(14) . . . . ?
C5 C2 C3 C6 177.27(14) . . . . ?
C6 C3 C4 N3 -177.40(12) . . . . ?
C6 C3 C4 C9 1.9(2) . . . . ?
C6 C7 C8 C9 1.3(2) . . . . ?
C7 C8 C9 C4 -0.5(2) . . . . ?
C11 N4 C10 S1 -177.14(11) . . . . ?
C11 N4 C10 N2 2.5(2) . . . . ?
C4S N3S C2S O1S -1.1(2) . . . . ?
C5S N3S C2S O1S 175.66(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_inpdcl
_audit_block_doi                 10.5517/ccdc.csd.cc1ppj85
_database_code_depnum_ccdc_archive 'CCDC 1569817'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2014-01-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H26 Cl N4 P Pd S, C3 H7 N O'
_chemical_formula_sum            'C32 H33 Cl N5 O P Pd S'
_chemical_formula_weight         708.51
_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'
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/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                   17.995(4)
_cell_length_b                   9.0166(19)
_cell_length_c                   20.915(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.053(2)
_cell_angle_gamma                90
_cell_volume                     3187.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.553
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.8560.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6529
_reflns_number_total             7342
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+1.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C2S(H2S)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74691(2) 0.72396(2) 0.22214(2) 0.01885(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68952(3) 0.79063(5) 0.30283(2) 0.02809(9) Uani 1 1 d . . . . .
S1 S 0.81710(2) 0.68533(5) 0.15288(2) 0.02472(9) Uani 1 1 d . . . . .
P1 P 0.64701(2) 0.84147(5) 0.14097(2) 0.01897(9) Uani 1 1 d . . . . .
N1 N 0.83746(8) 0.60068(16) 0.29011(7) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.90018(8) 0.54718(17) 0.27198(7) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.99010(8) 0.31030(16) 0.45517(7) 0.0259(3) Uani 1 1 d . . . . .
H3 H 1.0332 0.2560 0.4654 0.031 Uiso 1 1 calc R U . . .
N4 N 0.95308(8) 0.54273(18) 0.18689(7) 0.0297(3) Uani 1 1 d . . . . .
H4 H 0.9505 0.5707 0.1459 0.036 Uiso 1 1 calc R U . . .
C1 C 0.83598(10) 0.55494(19) 0.34874(8) 0.0234(3) Uani 1 1 d . . . . .
H1 H 0.7932 0.5911 0.3612 0.028 Uiso 1 1 calc R U . . .
C2 C 0.88957(10) 0.45790(19) 0.39716(8) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.88240(9) 0.42476(18) 0.46248(8) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.94656(9) 0.33257(19) 0.49749(8) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.95682(10) 0.38397(19) 0.39589(8) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.9764 0.3850 0.3591 0.030 Uiso 1 1 calc R U . . .
C6 C 0.82879(10) 0.4640(2) 0.49467(9) 0.0278(4) Uani 1 1 d . . . . .
H6 H 0.7848 0.5258 0.4723 0.033 Uiso 1 1 calc R U . . .
C7 C 0.84075(11) 0.4115(2) 0.55944(9) 0.0307(4) Uani 1 1 d . . . . .
H7 H 0.8045 0.4377 0.5815 0.037 Uiso 1 1 calc R U . . .
C8 C 0.90529(11) 0.3205(2) 0.59318(9) 0.0303(4) Uani 1 1 d . . . . .
H8 H 0.9120 0.2857 0.6377 0.036 Uiso 1 1 calc R U . . .
C9 C 0.95916(10) 0.28050(19) 0.56297(9) 0.0273(4) Uani 1 1 d . . . . .
H9 H 1.0033 0.2196 0.5859 0.033 Uiso 1 1 calc R U . . .
C10 C 0.89517(9) 0.58393(19) 0.21062(8) 0.0230(3) Uani 1 1 d . . . . .
C11 C 1.01941(11) 0.4532(2) 0.22772(9) 0.0362(4) Uani 1 1 d . . . . .
H11A H 1.0553 0.4357 0.2023 0.054 Uiso 1 1 calc R U . . .
H11B H 0.9999 0.3580 0.2382 0.054 Uiso 1 1 calc R U . . .
H11C H 1.0477 0.5055 0.2702 0.054 Uiso 1 1 calc R U . . .
C12 C 0.62303(10) 0.77126(17) 0.05457(8) 0.0204(3) Uani 1 1 d . . . . .
C13 C 0.67844(11) 0.7873(2) 0.02174(8) 0.0262(4) Uani 1 1 d . . . . .
H13 H 0.7269 0.8371 0.0442 0.031 Uiso 1 1 calc R U . . .
C14 C 0.66334(11) 0.7314(2) -0.04305(9) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.7016 0.7423 -0.0647 0.035 Uiso 1 1 calc R U . . .
C15 C 0.59242(11) 0.6596(2) -0.07646(9) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.5820 0.6213 -0.1210 0.036 Uiso 1 1 calc R U . . .
C16 C 0.53714(11) 0.6439(2) -0.04487(9) 0.0301(4) Uani 1 1 d . . . . .
H16 H 0.4885 0.5952 -0.0678 0.036 Uiso 1 1 calc R U . . .
C17 C 0.55223(10) 0.69915(19) 0.02065(8) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.5139 0.6874 0.0422 0.030 Uiso 1 1 calc R U . . .
C18 C 0.66954(10) 1.03604(19) 0.13431(9) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.63815(11) 1.1139(2) 0.07352(11) 0.0343(4) Uani 1 1 d . . . . .
H19 H 0.6036 1.0659 0.0341 0.041 Uiso 1 1 calc R U . . .
C20 C 0.65776(13) 1.2628(2) 0.07099(14) 0.0480(6) Uani 1 1 d . . . . .
H20 H 0.6367 1.3165 0.0296 0.058 Uiso 1 1 calc R U . . .
C21 C 0.70724(15) 1.3322(3) 0.12799(16) 0.0577(7) Uani 1 1 d . . . . .
H21 H 0.7199 1.4340 0.1259 0.069 Uiso 1 1 calc R U . . .
C22 C 0.73863(17) 1.2561(3) 0.18789(16) 0.0595(7) Uani 1 1 d . . . . .
H22 H 0.7732 1.3051 0.2270 0.071 Uiso 1 1 calc R U . . .
C23 C 0.72008(13) 1.1072(2) 0.19163(11) 0.0418(5) Uani 1 1 d . . . . .
H23 H 0.7419 1.0545 0.2332 0.050 Uiso 1 1 calc R U . . .
C24 C 0.55293(9) 0.83803(19) 0.15619(8) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.50578(10) 0.9635(2) 0.14775(9) 0.0293(4) Uani 1 1 d . . . . .
H25 H 0.5210 1.0531 0.1317 0.035 Uiso 1 1 calc R U . . .
C26 C 0.43617(11) 0.9582(2) 0.16277(10) 0.0369(4) Uani 1 1 d . . . . .
H26 H 0.4042 1.0443 0.1572 0.044 Uiso 1 1 calc R U . . .
C27 C 0.41364(11) 0.8283(2) 0.18565(10) 0.0357(4) Uani 1 1 d . . . . .
H27 H 0.3666 0.8256 0.1966 0.043 Uiso 1 1 calc R U . . .
C28 C 0.45929(11) 0.7016(2) 0.19276(9) 0.0330(4) Uani 1 1 d . . . . .
H28 H 0.4427 0.6115 0.2072 0.040 Uiso 1 1 calc R U . . .
C29 C 0.52898(10) 0.7065(2) 0.17876(9) 0.0268(4) Uani 1 1 d . . . . .
H29 H 0.5608 0.6200 0.1845 0.032 Uiso 1 1 calc R U . . .
O1S O 1.09367(7) 0.07444(15) 0.46286(6) 0.0328(3) Uani 1 1 d . . . . .
N3S N 1.18003(8) -0.03873(17) 0.55562(7) 0.0264(3) Uani 1 1 d . . . . .
C2S C 1.15567(10) 0.0059(2) 0.49167(9) 0.0282(4) Uani 1 1 d . . . . .
H2S H 1.1884 -0.0165 0.4657 0.034 Uiso 1 1 calc R U . . .
C4S C 1.13271(11) -0.0121(2) 0.59855(9) 0.0358(4) Uani 1 1 d . . . . .
H4SA H 1.0776 0.0053 0.5699 0.054 Uiso 1 1 calc R U . . .
H4SB H 1.1531 0.0751 0.6271 0.054 Uiso 1 1 calc R U . . .
H4SC H 1.1356 -0.0988 0.6276 0.054 Uiso 1 1 calc R U . . .
C5S C 1.25410(11) -0.1185(2) 0.58592(10) 0.0357(4) Uani 1 1 d . . . . .
H5SA H 1.2813 -0.1266 0.5527 0.054 Uiso 1 1 calc R U . . .
H5SB H 1.2432 -0.2180 0.5994 0.054 Uiso 1 1 calc R U . . .
H5SC H 1.2878 -0.0646 0.6261 0.054 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 Cl1 2.3389(5) . ?
Pd1 S1 2.2517(5) . ?
Pd1 P1 2.2679(5) . ?
Pd1 N1 2.0791(14) . ?
S1 C10 1.7619(17) . ?
P1 C12 1.8216(16) . ?
P1 C18 1.8167(18) . ?
P1 C24 1.8272(16) . ?
N1 N2 1.3942(19) . ?
N1 C1 1.303(2) . ?
N2 C10 1.298(2) . ?
N3 H3 0.8800 . ?
N3 C4 1.383(2) . ?
N3 C5 1.352(2) . ?
N4 H4 0.8800 . ?
N4 C10 1.351(2) . ?
N4 C11 1.451(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.432(2) . ?
C2 C3 1.447(2) . ?
C2 C5 1.390(2) . ?
C3 C4 1.407(2) . ?
C3 C6 1.398(2) . ?
C4 C9 1.391(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.380(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.398(2) . ?
C12 C17 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(3) . ?
C18 C23 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C29 1.398(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
O1S C2S 1.237(2) . ?
N3S C2S 1.319(2) . ?
N3S C4S 1.454(2) . ?
N3S C5S 1.455(2) . ?
C2S H2S 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 Cl1 171.032(17) . . ?
S1 Pd1 P1 93.79(2) . . ?
P1 Pd1 Cl1 89.27(2) . . ?
N1 Pd1 Cl1 94.62(4) . . ?
N1 Pd1 S1 82.88(4) . . ?
N1 Pd1 P1 174.73(4) . . ?
C10 S1 Pd1 97.51(6) . . ?
C12 P1 Pd1 115.95(5) . . ?
C12 P1 C24 104.39(7) . . ?
C18 P1 Pd1 111.60(6) . . ?
C18 P1 C12 104.04(8) . . ?
C18 P1 C24 105.92(8) . . ?
C24 P1 Pd1 113.93(6) . . ?
N2 N1 Pd1 121.12(10) . . ?
C1 N1 Pd1 123.28(11) . . ?
C1 N1 N2 115.22(14) . . ?
C10 N2 N1 113.09(14) . . ?
C4 N3 H3 124.9 . . ?
C5 N3 H3 124.9 . . ?
C5 N3 C4 110.21(14) . . ?
C10 N4 H4 119.4 . . ?
C10 N4 C11 121.28(15) . . ?
C11 N4 H4 119.4 . . ?
N1 C1 H1 115.4 . . ?
N1 C1 C2 129.27(15) . . ?
C2 C1 H1 115.4 . . ?
C1 C2 C3 122.51(15) . . ?
C5 C2 C1 131.22(15) . . ?
C5 C2 C3 106.21(14) . . ?
C4 C3 C2 106.88(14) . . ?
C6 C3 C2 134.61(15) . . ?
C6 C3 C4 118.51(15) . . ?
N3 C4 C3 107.25(14) . . ?
N3 C4 C9 130.11(16) . . ?
C9 C4 C3 122.64(15) . . ?
N3 C5 C2 109.45(15) . . ?
N3 C5 H5 125.3 . . ?
C2 C5 H5 125.3 . . ?
C3 C6 H6 120.5 . . ?
C7 C6 C3 119.01(16) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.26(16) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.09(16) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 121.3 . . ?
C8 C9 C4 117.49(16) . . ?
C8 C9 H9 121.3 . . ?
N2 C10 S1 125.36(13) . . ?
N2 C10 N4 119.48(15) . . ?
N4 C10 S1 115.16(12) . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 119.00(13) . . ?
C17 C12 P1 122.22(12) . . ?
C17 C12 C13 118.76(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.66(17) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.09(16) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.83(16) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.36(16) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.30(16) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 P1 121.74(14) . . ?
C23 C18 P1 118.51(15) . . ?
C23 C18 C19 119.75(18) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.7(2) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 P1 121.75(13) . . ?
C25 C24 C29 119.25(15) . . ?
C29 C24 P1 118.98(13) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.03(17) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.16(18) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.26(17) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.93(18) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.35(17) . . ?
C28 C29 H29 119.8 . . ?
C2S N3S C4S 120.96(15) . . ?
C2S N3S C5S 121.91(15) . . ?
C4S N3S C5S 117.12(15) . . ?
O1S C2S N3S 125.24(16) . . ?
O1S C2S H2S 117.4 . . ?
N3S C2S H2S 117.4 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O1S 0.88 1.98 2.7958(19) 154.5 .
N4 H4 O1S 0.88 2.14 2.965(2) 156.6 2_755

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 S1 C10 N2 2.18(16) . . . . ?
Pd1 S1 C10 N4 -178.15(12) . . . . ?
Pd1 P1 C12 C13 -66.63(14) . . . . ?
Pd1 P1 C12 C17 111.85(13) . . . . ?
Pd1 P1 C18 C19 151.57(13) . . . . ?
Pd1 P1 C18 C23 -27.85(16) . . . . ?
Pd1 P1 C24 C25 135.59(13) . . . . ?
Pd1 P1 C24 C29 -42.59(14) . . . . ?
Pd1 N1 N2 C10 0.64(19) . . . . ?
Pd1 N1 C1 C2 173.09(14) . . . . ?
P1 C12 C13 C14 178.03(14) . . . . ?
P1 C12 C17 C16 -178.40(14) . . . . ?
P1 C18 C19 C20 -179.54(14) . . . . ?
P1 C18 C23 C22 179.72(17) . . . . ?
P1 C24 C25 C26 -177.13(14) . . . . ?
P1 C24 C29 C28 177.99(13) . . . . ?
N1 N2 C10 S1 -2.0(2) . . . . ?
N1 N2 C10 N4 178.32(15) . . . . ?
N1 C1 C2 C3 176.05(17) . . . . ?
N1 C1 C2 C5 -0.9(3) . . . . ?
N2 N1 C1 C2 0.1(3) . . . . ?
N3 C4 C9 C8 -179.80(17) . . . . ?
C1 N1 N2 C10 173.79(15) . . . . ?
C1 C2 C3 C4 -177.24(15) . . . . ?
C1 C2 C3 C6 2.4(3) . . . . ?
C1 C2 C5 N3 177.10(17) . . . . ?
C2 C3 C4 N3 -0.37(18) . . . . ?
C2 C3 C4 C9 179.00(16) . . . . ?
C2 C3 C6 C7 -179.47(18) . . . . ?
C3 C2 C5 N3 -0.20(19) . . . . ?
C3 C4 C9 C8 1.0(3) . . . . ?
C3 C6 C7 C8 0.1(3) . . . . ?
C4 N3 C5 C2 0.0(2) . . . . ?
C4 C3 C6 C7 0.2(3) . . . . ?
C5 N3 C4 C3 0.25(19) . . . . ?
C5 N3 C4 C9 -179.05(18) . . . . ?
C5 C2 C3 C4 0.35(18) . . . . ?
C5 C2 C3 C6 -179.96(19) . . . . ?
C6 C3 C4 N3 179.88(15) . . . . ?
C6 C3 C4 C9 -0.7(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C11 N4 C10 S1 -177.31(14) . . . . ?
C11 N4 C10 N2 2.4(3) . . . . ?
C12 P1 C18 C19 25.82(16) . . . . ?
C12 P1 C18 C23 -153.60(15) . . . . ?
C12 P1 C24 C25 -96.95(15) . . . . ?
C12 P1 C24 C29 84.87(14) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C17 C12 C13 C14 -0.5(3) . . . . ?
C18 P1 C12 C13 56.31(15) . . . . ?
C18 P1 C12 C17 -125.21(14) . . . . ?
C18 P1 C24 C25 12.54(16) . . . . ?
C18 P1 C24 C29 -165.64(13) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C24 P1 C12 C13 167.17(13) . . . . ?
C24 P1 C12 C17 -14.35(16) . . . . ?
C24 P1 C18 C19 -83.91(15) . . . . ?
C24 P1 C18 C23 96.67(16) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C24 C29 C28 -0.2(2) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C27 C28 C29 1.9(3) . . . . ?
C27 C28 C29 C24 -1.2(3) . . . . ?
C29 C24 C25 C26 1.0(3) . . . . ?
C4S N3S C2S O1S 1.4(3) . . . . ?
C5S N3S C2S O1S -179.72(17) . . . . ?

####################################################################### 
# 
# 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_jhpd5
_audit_block_doi                 10.5517/ccdc.csd.cc1ppjc8
_database_code_depnum_ccdc_archive 'CCDC 1569820'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT415_jhpd5               
;
PROBLEM: Short Inter D-H..H-X       H4C    ..  H12T    ..       2.00 Ang.  
RESPONSE: Three molecules of DMF were found solvated. The residual 
electron densities near one of the DMF suggested disorder. Our 
efforts to model this disorder did not account the intermolecular
hydrogen distances very well. No further efforts were made to 
model the solvent molecule more accurately.
;
# end Validation Reply Form


_audit_creation_date             2015-04-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H28 Cl N4 P Pd S, C3 H7 N O'
_chemical_formula_sum            'C33 H35 Cl N5 O P Pd S'
_chemical_formula_weight         722.54
_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'
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/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                   32.724(9)
_cell_length_b                   8.830(2)
_cell_length_c                   35.834(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.159(3)
_cell_angle_gamma                90
_cell_volume                     9838(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.393
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.7362
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.7825.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            111386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         0.655
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18130
_reflns_number_total             22425
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.163
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         22425
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+32.0530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1163
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11S) = Uanis(C12S) = Uanis(N13S) = Uanis(C14S) = Uanis(C15S) =
Uanis(O11T) = Uanis(C12T) = Uanis(N13T) = Uanis(C14T) = Uanis(C15T)
3. Same fragment restrains
{O6S, C7S, N8S, C9S, C10S} sigma for 1-2: 0.005, 1-3: 0.04
as
{O11S, C12S, N13S, C14S, C15S}
{O6S, C7S, N8S, C9S, C10S} sigma for 1-2: 0.005, 1-3: 0.04
as
{O11T, C12T, N13T, C14T, C15T}
4. Others
 Sof(O11T)=Sof(C12T)=Sof(H12T)=Sof(N13T)=Sof(C14T)=Sof(H14F)=Sof(H14G)=
 Sof(H14H)=Sof(C15T)=Sof(H15F)=Sof(H15G)=Sof(H15H)=1-FVAR(1)
 Sof(O11S)=Sof(C12S)=Sof(H12S)=Sof(N13S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=
 Sof(H14D)=Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(H15D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11C(H11C,H11D), C11E(H11E,H11F)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), N2C(H2C),
 N4C(H4C), C1C(H1C), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C), C9C(H9C),
 C14C(H14C), C15C(H15C), C16C(H16C), C17C(H17C), C18C(H18C), C20C(H20C),
 C21C(H21C), C22C(H22C), C23C(H23C), C24C(H24C), C26C(H26C), C27C(H27C),
 C28C(H28C), C29C(H29C), C30C(H30C), N2E(H2E), N4E(H4E), C1E(H1E), C5E(H5E),
 C6E(H6E), C7E(H7E), C8E(H8E), C9E(H9E), C14E(H14E), C15E(H15E), C16E(H16E),
 C17E(H17E), C18E(H18E), C20E(H20E), C21E(H21E), C22E(H22E), C23E(H23E),
 C24E(H24E), C26E(H26E), C27E(H27E), C28E(H28E), C29E(H29E), C30E(H30E),
 C2S(H2S), C7S(H7S), C12S(H12S), C12T(H12T)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12C(H12D,H12E,H12F), C12E(H12G,H12H,H12I), C4S(H4SA,
 H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C9S(H9SA,H9SB,H9SC), C10S(H10A,H10B,H10C),
 C14S(H14A,H14B,H14D), C15S(H15A,H15B,H15D), C14T(H14F,H14G,H14H), C15T(H15F,
 H15G,H15H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.07124(2) 0.23345(3) 0.15479(2) 0.01784(7) Uani 1 1 d . . . . .
Cl1 Cl 0.14266(3) 0.29768(13) 0.16113(3) 0.0304(2) Uani 1 1 d . . . . .
S1 S 0.00370(3) 0.19815(12) 0.15599(3) 0.0223(2) Uani 1 1 d . . . . .
P1 P 0.04747(3) 0.34735(11) 0.09504(3) 0.01678(19) Uani 1 1 d . . . . .
N1 N 0.08707(10) 0.1146(4) 0.20777(9) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.14278(10) -0.1894(4) 0.30996(9) 0.0227(7) Uani 1 1 d . . . . .
H2 H 0.1346 -0.2512 0.3256 0.027 Uiso 1 1 calc R . . . .
N3 N 0.05474(10) 0.0643(4) 0.22247(9) 0.0226(7) Uani 1 1 d . . . . .
N4 N -0.01761(10) 0.0674(4) 0.21311(9) 0.0258(8) Uani 1 1 d . . . . .
H4 H -0.0433 0.0971 0.1986 0.031 Uiso 1 1 calc R . . . .
C1 C 0.12544(12) 0.0701(4) 0.22738(11) 0.0206(8) Uani 1 1 d . . . . .
H1 H 0.1477 0.1069 0.2179 0.025 Uiso 1 1 calc R . . . .
C2 C 0.13943(12) -0.0260(4) 0.26105(11) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.18418(12) -0.0555(5) 0.28249(11) 0.0222(8) Uani 1 1 d . . . . .
C4 C 0.18486(12) -0.1584(5) 0.31253(11) 0.0231(8) Uani 1 1 d . . . . .
C5 C 0.11594(12) -0.1105(4) 0.27981(11) 0.0221(8) Uani 1 1 d . . . . .
H5 H 0.0854 -0.1127 0.2726 0.026 Uiso 1 1 calc R . . . .
C6 C 0.22318(13) -0.0014(5) 0.27941(12) 0.0284(9) Uani 1 1 d . . . . .
H6 H 0.2236 0.0700 0.2597 0.034 Uiso 1 1 calc R . . . .
C7 C 0.26095(13) -0.0540(6) 0.30555(14) 0.0370(11) Uani 1 1 d . . . . .
H7 H 0.2876 -0.0175 0.3039 0.044 Uiso 1 1 calc R . . . .
C8 C 0.26071(14) -0.1594(6) 0.33433(14) 0.0380(11) Uani 1 1 d . . . . .
H8 H 0.2873 -0.1956 0.3514 0.046 Uiso 1 1 calc R . . . .
C9 C 0.22308(13) -0.2126(5) 0.33867(12) 0.0293(9) Uani 1 1 d . . . . .
H9 H 0.2231 -0.2833 0.3586 0.035 Uiso 1 1 calc R . . . .
C10 C 0.01628(12) 0.1019(4) 0.20105(11) 0.0201(8) Uani 1 1 d . . . . .
C11 C -0.01381(12) -0.0166(5) 0.24888(11) 0.0266(9) Uani 1 1 d . . . . .
H11A H 0.0122 0.0171 0.2699 0.032 Uiso 1 1 calc R . . . .
H11B H -0.0107 -0.1259 0.2443 0.032 Uiso 1 1 calc R . . . .
C12 C -0.05287(15) 0.0083(6) 0.26160(14) 0.0441(13) Uani 1 1 d . . . . .
H12A H -0.0504 -0.0519 0.2852 0.066 Uiso 1 1 calc GR . . . .
H12B H -0.0786 -0.0228 0.2405 0.066 Uiso 1 1 calc GR . . . .
H12C H -0.0551 0.1158 0.2674 0.066 Uiso 1 1 calc GR . . . .
C13 C -0.00136(11) 0.2708(4) 0.06024(11) 0.0198(7) Uani 1 1 d . . . . .
C14 C -0.04067(12) 0.2869(5) 0.06803(11) 0.0253(8) Uani 1 1 d . . . . .
H14 H -0.0414 0.3376 0.0912 0.030 Uiso 1 1 calc R . . . .
C15 C -0.07811(12) 0.2298(5) 0.04241(12) 0.0287(9) Uani 1 1 d . . . . .
H15 H -0.1044 0.2397 0.0482 0.034 Uiso 1 1 calc R . . . .
C16 C -0.07760(13) 0.1583(5) 0.00826(12) 0.0266(9) Uani 1 1 d . . . . .
H16 H -0.1035 0.1200 -0.0095 0.032 Uiso 1 1 calc R . . . .
C17 C -0.03941(12) 0.1424(5) 0.00003(12) 0.0258(9) Uani 1 1 d . . . . .
H17 H -0.0391 0.0930 -0.0234 0.031 Uiso 1 1 calc R . . . .
C18 C -0.00144(12) 0.1982(4) 0.02581(11) 0.0225(8) Uani 1 1 d . . . . .
H18 H 0.0247 0.1867 0.0199 0.027 Uiso 1 1 calc R . . . .
C19 C 0.03357(13) 0.5440(4) 0.09899(11) 0.0232(8) Uani 1 1 d . . . . .
C20 C 0.00337(14) 0.6180(5) 0.06837(13) 0.0317(10) Uani 1 1 d . . . . .
H20 H -0.0101 0.5657 0.0446 0.038 Uiso 1 1 calc R . . . .
C21 C -0.00706(17) 0.7675(5) 0.07242(16) 0.0434(12) Uani 1 1 d . . . . .
H21 H -0.0278 0.8177 0.0515 0.052 Uiso 1 1 calc R . . . .
C22 C 0.01253(18) 0.8435(6) 0.10677(18) 0.0498(15) Uani 1 1 d . . . . .
H22 H 0.0054 0.9465 0.1094 0.060 Uiso 1 1 calc R . . . .
C23 C 0.04222(18) 0.7722(6) 0.13726(17) 0.0480(14) Uani 1 1 d . . . . .
H23 H 0.0556 0.8259 0.1609 0.058 Uiso 1 1 calc R . . . .
C24 C 0.05286(14) 0.6214(5) 0.13381(13) 0.0322(10) Uani 1 1 d . . . . .
H24 H 0.0732 0.5716 0.1551 0.039 Uiso 1 1 calc R . . . .
C25 C 0.08576(11) 0.3430(4) 0.06751(10) 0.0188(8) Uani 1 1 d . . . . .
C26 C 0.09279(12) 0.4683(5) 0.04696(11) 0.0250(9) Uani 1 1 d . . . . .
H26 H 0.0775 0.5598 0.0471 0.030 Uiso 1 1 calc R . . . .
C27 C 0.12224(14) 0.4599(5) 0.02610(12) 0.0311(10) Uani 1 1 d . . . . .
H27 H 0.1273 0.5461 0.0123 0.037 Uiso 1 1 calc R . . . .
C28 C 0.14390(13) 0.3273(5) 0.02538(12) 0.0308(10) Uani 1 1 d . . . . .
H28 H 0.1640 0.3225 0.0112 0.037 Uiso 1 1 calc R . . . .
C29 C 0.13669(13) 0.2013(5) 0.04512(12) 0.0307(10) Uani 1 1 d . . . . .
H29 H 0.1514 0.1093 0.0441 0.037 Uiso 1 1 calc R . . . .
C30 C 0.10785(12) 0.2091(5) 0.06646(11) 0.0254(8) Uani 1 1 d . . . . .
H30 H 0.1032 0.1227 0.0804 0.030 Uiso 1 1 calc R . . . .
Pd1C Pd 0.74239(2) 0.22304(3) 0.48372(2) 0.01685(7) Uani 1 1 d . . . . .
Cl1C Cl 0.81385(3) 0.29585(13) 0.49654(3) 0.0276(2) Uani 1 1 d . . . . .
S1C S 0.67286(3) 0.18173(12) 0.47797(3) 0.0233(2) Uani 1 1 d . . . . .
P1C P 0.72918(3) 0.33343(11) 0.42437(3) 0.01693(19) Uani 1 1 d . . . . .
N1C N 0.75294(10) 0.1047(4) 0.53583(9) 0.0212(7) Uani 1 1 d . . . . .
N2C N 0.80290(10) -0.1872(4) 0.64156(10) 0.0254(7) Uani 1 1 d . . . . .
H2C H 0.7937 -0.2428 0.6577 0.031 Uiso 1 1 calc R . . . .
N3C N 0.71871(10) 0.0602(4) 0.54849(9) 0.0227(7) Uani 1 1 d . . . . .
N4C N 0.64597(10) 0.0689(4) 0.53457(10) 0.0300(8) Uani 1 1 d . . . . .
H4C H 0.6208 0.0971 0.5186 0.036 Uiso 1 1 calc R . . . .
C1C C 0.79069(12) 0.0593(4) 0.55712(11) 0.0211(8) Uani 1 1 d . . . . .
H1C H 0.8140 0.0936 0.5488 0.025 Uiso 1 1 calc R . . . .
C2C C 0.80233(12) -0.0350(4) 0.59125(11) 0.0214(8) Uani 1 1 d . . . . .
C3C C 0.84669(12) -0.0700(4) 0.61309(11) 0.0219(8) Uani 1 1 d . . . . .
C4C C 0.84547(12) -0.1651(4) 0.64427(11) 0.0225(8) Uani 1 1 d . . . . .
C5C C 0.77739(12) -0.1103(4) 0.61028(11) 0.0229(8) Uani 1 1 d . . . . .
H5C H 0.7469 -0.1083 0.6025 0.027 Uiso 1 1 calc R . . . .
C6C C 0.88644(12) -0.0308(5) 0.60922(12) 0.0284(9) Uani 1 1 d . . . . .
H6C H 0.8881 0.0338 0.5885 0.034 Uiso 1 1 calc R . . . .
C7C C 0.92350(13) -0.0878(5) 0.63611(13) 0.0336(10) Uani 1 1 d . . . . .
H7C H 0.9508 -0.0622 0.6337 0.040 Uiso 1 1 calc R . . . .
C8C C 0.92127(13) -0.1819(5) 0.66656(13) 0.0331(10) Uani 1 1 d . . . . .
H8C H 0.9471 -0.2199 0.6845 0.040 Uiso 1 1 calc R . . . .
C9C C 0.88277(13) -0.2212(5) 0.67141(12) 0.0283(9) Uani 1 1 d . . . . .
H9C H 0.8815 -0.2844 0.6925 0.034 Uiso 1 1 calc R . . . .
C10C C 0.68139(12) 0.0970(5) 0.52426(11) 0.0232(8) Uani 1 1 d . . . . .
C11C C 0.64756(14) -0.0065(5) 0.57116(12) 0.0307(10) Uani 1 1 d . . . . .
H11C H 0.6752 0.0173 0.5915 0.037 Uiso 1 1 calc R . . . .
H11D H 0.6461 -0.1175 0.5671 0.037 Uiso 1 1 calc R . . . .
C12C C 0.61115(16) 0.0434(7) 0.58498(14) 0.0465(13) Uani 1 1 d . . . . .
H12D H 0.5839 0.0258 0.5642 0.070 Uiso 1 1 calc GR . . . .
H12E H 0.6142 0.1516 0.5914 0.070 Uiso 1 1 calc GR . . . .
H12F H 0.6115 -0.0143 0.6084 0.070 Uiso 1 1 calc GR . . . .
C13C C 0.72116(12) 0.5354(4) 0.42559(11) 0.0226(8) Uani 1 1 d . . . . .
C14C C 0.73177(14) 0.6104(5) 0.46152(13) 0.0321(10) Uani 1 1 d . . . . .
H14C H 0.7449 0.5566 0.4852 0.039 Uiso 1 1 calc R . . . .
C15C C 0.72317(18) 0.7639(6) 0.46272(16) 0.0466(13) Uani 1 1 d . . . . .
H15C H 0.7302 0.8150 0.4872 0.056 Uiso 1 1 calc R . . . .
C16C C 0.70448(18) 0.8421(6) 0.42841(17) 0.0494(14) Uani 1 1 d . . . . .
H16C H 0.6986 0.9472 0.4293 0.059 Uiso 1 1 calc R . . . .
C17C C 0.69430(18) 0.7688(5) 0.39294(16) 0.0465(13) Uani 1 1 d . . . . .
H17C H 0.6815 0.8234 0.3693 0.056 Uiso 1 1 calc R . . . .
C18C C 0.70249(15) 0.6163(5) 0.39140(13) 0.0333(10) Uani 1 1 d . . . . .
H18C H 0.6953 0.5663 0.3667 0.040 Uiso 1 1 calc R . . . .
C19C C 0.68117(12) 0.2694(4) 0.38594(11) 0.0222(8) Uani 1 1 d . . . . .
C20C C 0.64097(13) 0.3077(5) 0.38946(12) 0.0316(10) Uani 1 1 d . . . . .
H20C H 0.6395 0.3669 0.4111 0.038 Uiso 1 1 calc R . . . .
C21C C 0.60352(14) 0.2602(6) 0.36178(14) 0.0404(12) Uani 1 1 d . . . . .
H21C H 0.5764 0.2877 0.3643 0.049 Uiso 1 1 calc R . . . .
C22C C 0.60536(16) 0.1746(6) 0.33103(14) 0.0420(12) Uani 1 1 d . . . . .
H22C H 0.5795 0.1400 0.3125 0.050 Uiso 1 1 calc R . . . .
C23C C 0.64409(17) 0.1369(6) 0.32628(14) 0.0472(13) Uani 1 1 d . . . . .
H23C H 0.6448 0.0788 0.3042 0.057 Uiso 1 1 calc R . . . .
C24C C 0.68255(14) 0.1841(5) 0.35396(12) 0.0346(10) Uani 1 1 d . . . . .
H24C H 0.7094 0.1577 0.3508 0.041 Uiso 1 1 calc R . . . .
C25C C 0.77268(12) 0.3009(5) 0.40358(11) 0.0231(8) Uani 1 1 d . . . . .
C26C C 0.78543(14) 0.1508(6) 0.40117(12) 0.0352(11) Uani 1 1 d . . . . .
H26C H 0.7722 0.0710 0.4109 0.042 Uiso 1 1 calc R . . . .
C27C C 0.81731(16) 0.1191(7) 0.38458(14) 0.0486(14) Uani 1 1 d . . . . .
H27C H 0.8254 0.0171 0.3821 0.058 Uiso 1 1 calc R . . . .
C28C C 0.83734(15) 0.2357(8) 0.37158(14) 0.0535(16) Uani 1 1 d . . . . .
H28C H 0.8594 0.2136 0.3603 0.064 Uiso 1 1 calc R . . . .
C29C C 0.82594(15) 0.3822(7) 0.37470(13) 0.0471(14) Uani 1 1 d . . . . .
H29C H 0.8403 0.4615 0.3659 0.057 Uiso 1 1 calc R . . . .
C30C C 0.79307(13) 0.4167(6) 0.39081(11) 0.0304(10) Uani 1 1 d . . . . .
H30C H 0.7850 0.5190 0.3929 0.036 Uiso 1 1 calc R . . . .
Pd1E Pd 0.41679(2) 0.23438(3) 0.32438(2) 0.01881(7) Uani 1 1 d . . . . .
Cl1E Cl 0.48829(3) 0.18937(12) 0.32566(3) 0.0310(2) Uani 1 1 d . . . . .
S1E S 0.34927(3) 0.26909(12) 0.32522(3) 0.0254(2) Uani 1 1 d . . . . .
P1E P 0.39455(3) 0.10869(11) 0.26719(3) 0.0187(2) Uani 1 1 d . . . . .
N1E N 0.43272(10) 0.3502(4) 0.37753(9) 0.0201(7) Uani 1 1 d . . . . .
N2E N 0.48818(10) 0.6680(4) 0.47601(9) 0.0256(7) Uani 1 1 d . . . . .
H2E H 0.4799 0.7288 0.4918 0.031 Uiso 1 1 calc R . . . .
N3E N 0.40057(10) 0.4004(4) 0.39222(9) 0.0221(7) Uani 1 1 d . . . . .
N4E N 0.32835(10) 0.4040(4) 0.38250(9) 0.0273(8) Uani 1 1 d . . . . .
H4E H 0.3025 0.3714 0.3691 0.033 Uiso 1 1 calc R . . . .
C1E C 0.47137(12) 0.3948(5) 0.39639(11) 0.0234(8) Uani 1 1 d . . . . .
H1E H 0.4934 0.3547 0.3872 0.028 Uiso 1 1 calc R . . . .
C2E C 0.48550(12) 0.4964(5) 0.42917(11) 0.0216(8) Uani 1 1 d . . . . .
C3E C 0.52981(12) 0.5434(5) 0.44654(11) 0.0235(8) Uani 1 1 d . . . . .
C4E C 0.52984(13) 0.6509(5) 0.47556(11) 0.0240(8) Uani 1 1 d . . . . .
C5E C 0.46183(12) 0.5769(5) 0.44850(11) 0.0240(8) Uani 1 1 d . . . . .
H5E H 0.4316 0.5693 0.4432 0.029 Uiso 1 1 calc R . . . .
C6E C 0.56834(14) 0.5062(5) 0.44022(13) 0.0353(11) Uani 1 1 d . . . . .
H6E H 0.5691 0.4324 0.4211 0.042 Uiso 1 1 calc R . . . .
C7E C 0.60573(15) 0.5783(6) 0.46217(15) 0.0440(13) Uani 1 1 d . . . . .
H7E H 0.6322 0.5540 0.4579 0.053 Uiso 1 1 calc R . . . .
C8E C 0.60506(14) 0.6859(5) 0.49042(14) 0.0373(11) Uani 1 1 d . . . . .
H8E H 0.6310 0.7349 0.5048 0.045 Uiso 1 1 calc R . . . .
C9E C 0.56751(13) 0.7224(5) 0.49786(12) 0.0313(9) Uani 1 1 d . . . . .
H9E H 0.5672 0.7940 0.5176 0.038 Uiso 1 1 calc R . . . .
C10E C 0.36203(12) 0.3650(4) 0.37050(10) 0.0208(8) Uani 1 1 d . . . . .
C11E C 0.33343(13) 0.4984(5) 0.41689(12) 0.0307(10) Uani 1 1 d . . . . .
H11E H 0.3394 0.6040 0.4109 0.037 Uiso 1 1 calc R . . . .
H11F H 0.3582 0.4618 0.4388 0.037 Uiso 1 1 calc R . . . .
C12E C 0.29337(15) 0.4945(7) 0.42910(14) 0.0447(13) Uani 1 1 d . . . . .
H12G H 0.2969 0.5627 0.4515 0.067 Uiso 1 1 calc GR . . . .
H12H H 0.2885 0.3911 0.4367 0.067 Uiso 1 1 calc GR . . . .
H12I H 0.2687 0.5272 0.4071 0.067 Uiso 1 1 calc GR . . . .
C13E C 0.33748(12) 0.1107(5) 0.24009(11) 0.0248(9) Uani 1 1 d . . . . .
C14E C 0.31817(15) 0.2508(6) 0.22939(13) 0.0404(12) Uani 1 1 d . . . . .
H14E H 0.3341 0.3412 0.2380 0.048 Uiso 1 1 calc R . . . .
C15E C 0.27541(17) 0.2580(7) 0.20602(14) 0.0528(16) Uani 1 1 d . . . . .
H15E H 0.2621 0.3539 0.1989 0.063 Uiso 1 1 calc R . . . .
C16E C 0.25224(15) 0.1286(8) 0.19315(14) 0.0517(16) Uani 1 1 d . . . . .
H16E H 0.2232 0.1348 0.1769 0.062 Uiso 1 1 calc R . . . .
C17E C 0.27110(15) -0.0093(7) 0.20381(13) 0.0461(14) Uani 1 1 d . . . . .
H17E H 0.2549 -0.0991 0.1951 0.055 Uiso 1 1 calc R . . . .
C18E C 0.31359(14) -0.0194(6) 0.22714(12) 0.0339(10) Uani 1 1 d . . . . .
H18E H 0.3264 -0.1160 0.2343 0.041 Uiso 1 1 calc R . . . .
C19E C 0.41621(13) 0.1689(4) 0.22864(11) 0.0243(8) Uani 1 1 d . . . . .
C20E C 0.40336(15) 0.0928(5) 0.19290(12) 0.0342(10) Uani 1 1 d . . . . .
H20E H 0.3851 0.0068 0.1894 0.041 Uiso 1 1 calc R . . . .
C21E C 0.41736(18) 0.1431(7) 0.16238(14) 0.0508(14) Uani 1 1 d . . . . .
H21E H 0.4090 0.0908 0.1380 0.061 Uiso 1 1 calc R . . . .
C22E C 0.44310(19) 0.2679(7) 0.16730(17) 0.0560(16) Uani 1 1 d . . . . .
H22E H 0.4529 0.3011 0.1463 0.067 Uiso 1 1 calc R . . . .
C23E C 0.45498(16) 0.3451(6) 0.20178(17) 0.0485(14) Uani 1 1 d . . . . .
H23E H 0.4725 0.4327 0.2046 0.058 Uiso 1 1 calc R . . . .
C24E C 0.44155(14) 0.2965(5) 0.23291(14) 0.0337(10) Uani 1 1 d . . . . .
H24E H 0.4498 0.3508 0.2570 0.040 Uiso 1 1 calc R . . . .
C25E C 0.40852(13) -0.0879(4) 0.27823(11) 0.0250(9) Uani 1 1 d . . . . .
C26E C 0.43652(14) -0.1660(5) 0.26308(13) 0.0318(10) Uani 1 1 d . . . . .
H26E H 0.4471 -0.1190 0.2441 0.038 Uiso 1 1 calc R . . . .
C27E C 0.44925(17) -0.3119(5) 0.27541(15) 0.0451(13) Uani 1 1 d . . . . .
H27E H 0.4685 -0.3643 0.2649 0.054 Uiso 1 1 calc R . . . .
C28E C 0.4343(2) -0.3808(6) 0.30257(16) 0.0567(16) Uani 1 1 d . . . . .
H28E H 0.4434 -0.4807 0.3111 0.068 Uiso 1 1 calc R . . . .
C29E C 0.4061(2) -0.3057(6) 0.31777(16) 0.0611(17) Uani 1 1 d . . . . .
H29E H 0.3953 -0.3549 0.3363 0.073 Uiso 1 1 calc R . . . .
C30E C 0.39339(18) -0.1583(5) 0.30610(13) 0.0416(12) Uani 1 1 d . . . . .
H30E H 0.3745 -0.1059 0.3171 0.050 Uiso 1 1 calc R . . . .
O1S O 0.24177(9) 0.3918(4) 0.32307(9) 0.0347(7) Uani 1 1 d . . . . .
N3S N 0.21351(12) 0.5094(5) 0.26430(11) 0.0355(9) Uani 1 1 d . . . . .
C2S C 0.24525(14) 0.4641(5) 0.29513(13) 0.0330(10) Uani 1 1 d . . . . .
H2S H 0.2736 0.4903 0.2956 0.040 Uiso 1 1 calc R . . . .
C4S C 0.16918(15) 0.4771(8) 0.26196(16) 0.0553(15) Uani 1 1 d . . . . .
H4SA H 0.1683 0.4366 0.2872 0.083 Uiso 1 1 calc GR . . . .
H4SB H 0.1571 0.4024 0.2412 0.083 Uiso 1 1 calc GR . . . .
H4SC H 0.1522 0.5706 0.2559 0.083 Uiso 1 1 calc GR . . . .
C5S C 0.22022(19) 0.6033(6) 0.23384(15) 0.0498(13) Uani 1 1 d . . . . .
H5SA H 0.2511 0.6171 0.2386 0.075 Uiso 1 1 calc GR . . . .
H5SB H 0.2066 0.7021 0.2339 0.075 Uiso 1 1 calc GR . . . .
H5SC H 0.2074 0.5545 0.2083 0.075 Uiso 1 1 calc GR . . . .
O6S O -0.10333(9) 0.0997(3) 0.15277(8) 0.0323(7) Uani 1 1 d D . . . .
C7S C -0.10167(12) 0.0263(5) 0.12391(11) 0.0299(9) Uani 1 1 d D . . . .
H7S H -0.0741 -0.0049 0.1233 0.036 Uiso 1 1 calc R . . . .
N8S N -0.13496(10) -0.0117(4) 0.09413(9) 0.0289(8) Uani 1 1 d D . . . .
C9S C -0.17805(12) 0.0256(7) 0.09316(14) 0.0466(14) Uani 1 1 d D . . . .
H9SA H -0.1844 0.1308 0.0846 0.070 Uiso 1 1 calc GR . . . .
H9SB H -0.1808 0.0134 0.1195 0.070 Uiso 1 1 calc GR . . . .
H9SC H -0.1984 -0.0420 0.0748 0.070 Uiso 1 1 calc GR . . . .
C10S C -0.13036(16) -0.1054(5) 0.06194(12) 0.0379(11) Uani 1 1 d D . . . .
H10A H -0.1453 -0.2020 0.0614 0.057 Uiso 1 1 calc GR . . . .
H10B H -0.0998 -0.1245 0.0659 0.057 Uiso 1 1 calc GR . . . .
H10C H -0.1429 -0.0525 0.0369 0.057 Uiso 1 1 calc GR . . . .
O11S O 0.45089(13) 0.8761(5) 0.51684(11) 0.0260(5) Uani 0.754(4) 1 d D . P A 1
C12S C 0.47937(16) 0.9459(6) 0.54226(13) 0.0260(5) Uani 0.754(4) 1 d D . P A 1
H12S H 0.5071 0.9544 0.5391 0.031 Uiso 0.754(4) 1 calc R . P A 1
N13S N 0.47286(13) 1.0080(5) 0.57313(12) 0.0260(5) Uani 0.754(4) 1 d D . P A 1
C14S C 0.43081(16) 1.0102(7) 0.57777(17) 0.0260(5) Uani 0.754(4) 1 d D . P A 1
H14A H 0.4120 0.9392 0.5592 0.039 Uiso 0.754(4) 1 calc GR . P A 1
H14B H 0.4188 1.1126 0.5727 0.039 Uiso 0.754(4) 1 calc GR . P A 1
H14D H 0.4329 0.9804 0.6046 0.039 Uiso 0.754(4) 1 calc GR . P A 1
C15S C 0.50612(16) 1.0978(6) 0.60147(14) 0.0260(5) Uani 0.754(4) 1 d D . P A 1
H15A H 0.4970 1.2039 0.6000 0.039 Uiso 0.754(4) 1 calc GR . P A 1
H15B H 0.5332 1.0903 0.5952 0.039 Uiso 0.754(4) 1 calc GR . P A 1
H15D H 0.5104 1.0590 0.6280 0.039 Uiso 0.754(4) 1 calc GR . P A 1
O11T O 0.4587(4) 0.9024(15) 0.5085(3) 0.0260(5) Uani 0.246(4) 1 d D . P A 2
C12T C 0.4394(4) 0.8277(13) 0.5266(3) 0.0260(5) Uani 0.246(4) 1 d D . P A 2
H12T H 0.4177 0.7530 0.5175 0.031 Uiso 0.246(4) 1 calc R . P A 2
N13T N 0.4572(3) 0.8800(14) 0.5621(3) 0.0260(5) Uani 0.246(4) 1 d D . P A 2
C14T C 0.4317(5) 0.9588(16) 0.5821(5) 0.0260(5) Uani 0.246(4) 1 d D . P A 2
H14F H 0.4089 0.8917 0.5847 0.039 Uiso 0.246(4) 1 calc GR . P A 2
H14G H 0.4189 1.0488 0.5670 0.039 Uiso 0.246(4) 1 calc GR . P A 2
H14H H 0.4501 0.9895 0.6082 0.039 Uiso 0.246(4) 1 calc GR . P A 2
C15T C 0.4978(4) 0.9667(19) 0.5745(4) 0.0260(5) Uani 0.246(4) 1 d D . P A 2
H15F H 0.5043 0.9959 0.6022 0.039 Uiso 0.246(4) 1 calc GR . P A 2
H15G H 0.4949 1.0578 0.5583 0.039 Uiso 0.246(4) 1 calc GR . P A 2
H15H H 0.5212 0.9038 0.5714 0.039 Uiso 0.246(4) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3462(11) . ?
Pd1 S1 2.2454(11) . ?
Pd1 P1 2.2722(11) . ?
Pd1 N1 2.088(3) . ?
S1 C10 1.757(4) . ?
P1 C13 1.823(4) . ?
P1 C19 1.812(4) . ?
P1 C25 1.821(4) . ?
N1 N3 1.393(4) . ?
N1 C1 1.294(5) . ?
N2 H2 0.8800 . ?
N2 C4 1.378(5) . ?
N2 C5 1.354(5) . ?
N3 C10 1.297(5) . ?
N4 H4 0.8800 . ?
N4 C10 1.344(5) . ?
N4 C11 1.452(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.428(5) . ?
C2 C3 1.450(5) . ?
C2 C5 1.386(5) . ?
C3 C4 1.404(5) . ?
C3 C6 1.399(5) . ?
C4 C9 1.393(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.406(5) . ?
C13 C18 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 C24 1.389(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 C30 1.392(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9500 . ?
Pd1C Cl1C 2.3287(11) . ?
Pd1C S1C 2.2495(11) . ?
Pd1C P1C 2.2555(11) . ?
Pd1C N1C 2.073(3) . ?
S1C C10C 1.761(4) . ?
P1C C13C 1.805(4) . ?
P1C C19C 1.826(4) . ?
P1C C25C 1.823(4) . ?
N1C N3C 1.390(4) . ?
N1C C1C 1.297(5) . ?
N2C H2C 0.8800 . ?
N2C C4C 1.380(5) . ?
N2C C5C 1.353(5) . ?
N3C C10C 1.300(5) . ?
N4C H4C 0.8800 . ?
N4C C10C 1.345(5) . ?
N4C C11C 1.457(5) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.430(5) . ?
C2C C3C 1.452(5) . ?
C2C C5C 1.386(5) . ?
C3C C4C 1.408(5) . ?
C3C C6C 1.394(5) . ?
C4C C9C 1.393(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C6C C7C 1.387(6) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.392(6) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.369(6) . ?
C9C H9C 0.9500 . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C11C C12C 1.492(6) . ?
C12C H12D 0.9800 . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C13C C14C 1.392(5) . ?
C13C C18C 1.385(6) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.387(6) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.377(8) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.372(7) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.377(6) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.402(6) . ?
C19C C24C 1.384(6) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.379(6) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.353(7) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.371(7) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.401(6) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.400(6) . ?
C25C C30C 1.375(6) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.381(6) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.378(8) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.360(8) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.403(6) . ?
C30C H30C 0.9500 . ?
Pd1E Cl1E 2.3595(12) . ?
Pd1E S1E 2.2403(12) . ?
Pd1E P1E 2.2429(11) . ?
Pd1E N1E 2.080(3) . ?
S1E C10E 1.761(4) . ?
P1E C13E 1.817(4) . ?
P1E C19E 1.818(4) . ?
P1E C25E 1.807(4) . ?
N1E N3E 1.388(4) . ?
N1E C1E 1.296(5) . ?
N2E H2E 0.8800 . ?
N2E C4E 1.377(5) . ?
N2E C5E 1.354(5) . ?
N3E C10E 1.297(5) . ?
N4E H4E 0.8800 . ?
N4E C10E 1.347(5) . ?
N4E C11E 1.453(5) . ?
C1E H1E 0.9500 . ?
C1E C2E 1.435(5) . ?
C2E C3E 1.449(5) . ?
C2E C5E 1.386(5) . ?
C3E C4E 1.408(5) . ?
C3E C6E 1.388(6) . ?
C4E C9E 1.394(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C6E C7E 1.386(6) . ?
C7E H7E 0.9500 . ?
C7E C8E 1.393(6) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.374(6) . ?
C9E H9E 0.9500 . ?
C11E H11E 0.9900 . ?
C11E H11F 0.9900 . ?
C11E C12E 1.506(6) . ?
C12E H12G 0.9800 . ?
C12E H12H 0.9800 . ?
C12E H12I 0.9800 . ?
C13E C14E 1.388(6) . ?
C13E C18E 1.386(6) . ?
C14E H14E 0.9500 . ?
C14E C15E 1.390(7) . ?
C15E H15E 0.9500 . ?
C15E C16E 1.370(8) . ?
C16E H16E 0.9500 . ?
C16E C17E 1.365(8) . ?
C17E H17E 0.9500 . ?
C17E C18E 1.384(6) . ?
C18E H18E 0.9500 . ?
C19E C20E 1.390(6) . ?
C19E C24E 1.379(6) . ?
C20E H20E 0.9500 . ?
C20E C21E 1.384(6) . ?
C21E H21E 0.9500 . ?
C21E C22E 1.364(8) . ?
C22E H22E 0.9500 . ?
C22E C23E 1.358(8) . ?
C23E H23E 0.9500 . ?
C23E C24E 1.388(6) . ?
C24E H24E 0.9500 . ?
C25E C26E 1.386(6) . ?
C25E C30E 1.391(6) . ?
C26E H26E 0.9500 . ?
C26E C27E 1.384(6) . ?
C27E H27E 0.9500 . ?
C27E C28E 1.360(7) . ?
C28E H28E 0.9500 . ?
C28E C29E 1.380(8) . ?
C29E H29E 0.9500 . ?
C29E C30E 1.390(7) . ?
C30E H30E 0.9500 . ?
O1S C2S 1.222(5) . ?
N3S C2S 1.321(6) . ?
N3S C4S 1.455(6) . ?
N3S C5S 1.441(6) . ?
C2S H2S 0.9500 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
O6S C7S 1.236(4) . ?
C7S H7S 0.9500 . ?
C7S N8S 1.309(4) . ?
N8S C9S 1.438(4) . ?
N8S C10S 1.465(5) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O11S C12S 1.244(5) . ?
C12S H12S 0.9500 . ?
C12S N13S 1.310(5) . ?
N13S C14S 1.437(5) . ?
N13S C15S 1.468(5) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14D 0.9800 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15D 0.9800 . ?
O11T C12T 1.230(6) . ?
C12T H12T 0.9500 . ?
C12T N13T 1.305(6) . ?
N13T C14T 1.438(6) . ?
N13T C15T 1.476(6) . ?
C14T H14F 0.9800 . ?
C14T H14G 0.9800 . ?
C14T H14H 0.9800 . ?
C15T H15F 0.9800 . ?
C15T H15G 0.9800 . ?
C15T H15H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 Cl1 171.25(4) . . ?
S1 Pd1 P1 91.69(4) . . ?
P1 Pd1 Cl1 91.28(4) . . ?
N1 Pd1 Cl1 94.37(9) . . ?
N1 Pd1 S1 83.09(9) . . ?
N1 Pd1 P1 173.82(9) . . ?
C10 S1 Pd1 97.74(12) . . ?
C13 P1 Pd1 116.75(12) . . ?
C19 P1 Pd1 111.79(13) . . ?
C19 P1 C13 102.77(18) . . ?
C19 P1 C25 107.12(18) . . ?
C25 P1 Pd1 114.20(12) . . ?
C25 P1 C13 103.06(17) . . ?
N3 N1 Pd1 120.1(2) . . ?
C1 N1 Pd1 124.7(2) . . ?
C1 N1 N3 114.9(3) . . ?
C4 N2 H2 125.1 . . ?
C5 N2 H2 125.1 . . ?
C5 N2 C4 109.7(3) . . ?
C10 N3 N1 114.0(3) . . ?
C10 N4 H4 118.4 . . ?
C10 N4 C11 123.2(3) . . ?
C11 N4 H4 118.4 . . ?
N1 C1 H1 115.1 . . ?
N1 C1 C2 129.8(3) . . ?
C2 C1 H1 115.1 . . ?
C1 C2 C3 124.0(3) . . ?
C5 C2 C1 130.5(3) . . ?
C5 C2 C3 105.5(3) . . ?
C4 C3 C2 107.1(3) . . ?
C6 C3 C2 133.8(4) . . ?
C6 C3 C4 119.0(4) . . ?
N2 C4 C3 107.5(3) . . ?
N2 C4 C9 130.2(4) . . ?
C9 C4 C3 122.3(4) . . ?
N2 C5 C2 110.1(3) . . ?
N2 C5 H5 124.9 . . ?
C2 C5 H5 124.9 . . ?
C3 C6 H6 120.7 . . ?
C7 C6 C3 118.6(4) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 121.4 . . ?
C8 C9 C4 117.1(4) . . ?
C8 C9 H9 121.4 . . ?
N3 C10 S1 125.0(3) . . ?
N3 C10 N4 119.8(3) . . ?
N4 C10 S1 115.1(3) . . ?
N4 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
N4 C11 C12 110.3(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 119.2(3) . . ?
C18 C13 P1 122.5(3) . . ?
C18 C13 C14 118.3(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P1 121.5(3) . . ?
C24 C19 P1 119.1(3) . . ?
C24 C19 C20 119.4(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.6(5) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P1 121.8(3) . . ?
C26 C25 C30 119.3(3) . . ?
C30 C25 P1 118.9(3) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
S1C Pd1C Cl1C 170.99(4) . . ?
S1C Pd1C P1C 95.31(4) . . ?
P1C Pd1C Cl1C 87.28(4) . . ?
N1C Pd1C Cl1C 94.95(9) . . ?
N1C Pd1C S1C 83.13(9) . . ?
N1C Pd1C P1C 175.24(9) . . ?
C10C S1C Pd1C 97.11(13) . . ?
C13C P1C Pd1C 113.00(13) . . ?
C13C P1C C19C 103.11(18) . . ?
C13C P1C C25C 107.67(19) . . ?
C19C P1C Pd1C 116.38(13) . . ?
C25C P1C Pd1C 111.86(13) . . ?
C25C P1C C19C 103.93(18) . . ?
N3C N1C Pd1C 120.8(2) . . ?
C1C N1C Pd1C 123.1(3) . . ?
C1C N1C N3C 115.9(3) . . ?
C4C N2C H2C 125.2 . . ?
C5C N2C H2C 125.2 . . ?
C5C N2C C4C 109.7(3) . . ?
C10C N3C N1C 113.3(3) . . ?
C10C N4C H4C 118.7 . . ?
C10C N4C C11C 122.7(3) . . ?
C11C N4C H4C 118.7 . . ?
N1C C1C H1C 115.3 . . ?
N1C C1C C2C 129.4(4) . . ?
C2C C1C H1C 115.3 . . ?
C1C C2C C3C 122.7(3) . . ?
C5C C2C C1C 131.3(4) . . ?
C5C C2C C3C 106.0(3) . . ?
C4C C3C C2C 106.5(3) . . ?
C6C C3C C2C 134.5(4) . . ?
C6C C3C C4C 119.0(4) . . ?
N2C C4C C3C 107.8(3) . . ?
N2C C4C C9C 130.1(4) . . ?
C9C C4C C3C 122.0(4) . . ?
N2C C5C C2C 110.0(3) . . ?
N2C C5C H5C 125.0 . . ?
C2C C5C H5C 125.0 . . ?
C3C C6C H6C 120.6 . . ?
C7C C6C C3C 118.8(4) . . ?
C7C C6C H6C 120.6 . . ?
C6C C7C H7C 119.6 . . ?
C6C C7C C8C 120.9(4) . . ?
C8C C7C H7C 119.6 . . ?
C7C C8C H8C 119.1 . . ?
C9C C8C C7C 121.8(4) . . ?
C9C C8C H8C 119.1 . . ?
C4C C9C H9C 121.2 . . ?
C8C C9C C4C 117.5(4) . . ?
C8C C9C H9C 121.2 . . ?
N3C C10C S1C 125.1(3) . . ?
N3C C10C N4C 118.7(4) . . ?
N4C C10C S1C 116.1(3) . . ?
N4C C11C H11C 109.5 . . ?
N4C C11C H11D 109.5 . . ?
N4C C11C C12C 110.8(4) . . ?
H11C C11C H11D 108.1 . . ?
C12C C11C H11C 109.5 . . ?
C12C C11C H11D 109.5 . . ?
C11C C12C H12D 109.5 . . ?
C11C C12C H12E 109.5 . . ?
C11C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C14C C13C P1C 119.7(3) . . ?
C18C C13C P1C 121.0(3) . . ?
C18C C13C C14C 119.1(4) . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C C13C 119.9(4) . . ?
C15C C14C H14C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C C14C 120.0(5) . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C H16C 119.9 . . ?
C17C C16C C15C 120.2(5) . . ?
C17C C16C H16C 119.9 . . ?
C16C C17C H17C 119.9 . . ?
C16C C17C C18C 120.3(5) . . ?
C18C C17C H17C 119.9 . . ?
C13C C18C H18C 119.8 . . ?
C17C C18C C13C 120.4(4) . . ?
C17C C18C H18C 119.8 . . ?
C20C C19C P1C 117.9(3) . . ?
C24C C19C P1C 123.4(3) . . ?
C24C C19C C20C 118.7(4) . . ?
C19C C20C H20C 119.6 . . ?
C21C C20C C19C 120.7(4) . . ?
C21C C20C H20C 119.6 . . ?
C20C C21C H21C 120.0 . . ?
C22C C21C C20C 120.0(5) . . ?
C22C C21C H21C 120.0 . . ?
C21C C22C H22C 119.5 . . ?
C21C C22C C23C 120.9(4) . . ?
C23C C22C H22C 119.5 . . ?
C22C C23C H23C 120.0 . . ?
C22C C23C C24C 120.1(5) . . ?
C24C C23C H23C 120.0 . . ?
C19C C24C C23C 119.6(4) . . ?
C19C C24C H24C 120.2 . . ?
C23C C24C H24C 120.2 . . ?
C26C C25C P1C 117.4(3) . . ?
C30C C25C P1C 122.7(3) . . ?
C30C C25C C26C 119.9(4) . . ?
C25C C26C H26C 120.1 . . ?
C27C C26C C25C 119.9(5) . . ?
C27C C26C H26C 120.1 . . ?
C26C C27C H27C 120.1 . . ?
C28C C27C C26C 119.8(5) . . ?
C28C C27C H27C 120.1 . . ?
C27C C28C H28C 119.6 . . ?
C29C C28C C27C 120.7(5) . . ?
C29C C28C H28C 119.6 . . ?
C28C C29C H29C 119.8 . . ?
C28C C29C C30C 120.4(5) . . ?
C30C C29C H29C 119.8 . . ?
C25C C30C C29C 119.3(5) . . ?
C25C C30C H30C 120.4 . . ?
C29C C30C H30C 120.4 . . ?
S1E Pd1E Cl1E 177.43(4) . . ?
S1E Pd1E P1E 92.26(4) . . ?
P1E Pd1E Cl1E 88.39(4) . . ?
N1E Pd1E Cl1E 95.80(9) . . ?
N1E Pd1E S1E 83.52(9) . . ?
N1E Pd1E P1E 175.72(9) . . ?
C10E S1E Pd1E 97.26(13) . . ?
C13E P1E Pd1E 118.05(13) . . ?
C13E P1E C19E 99.80(18) . . ?
C19E P1E Pd1E 117.22(14) . . ?
C25E P1E Pd1E 106.70(13) . . ?
C25E P1E C13E 105.91(19) . . ?
C25E P1E C19E 108.39(19) . . ?
N3E N1E Pd1E 120.1(2) . . ?
C1E N1E Pd1E 123.5(3) . . ?
C1E N1E N3E 115.9(3) . . ?
C4E N2E H2E 125.2 . . ?
C5E N2E H2E 125.2 . . ?
C5E N2E C4E 109.6(3) . . ?
C10E N3E N1E 113.9(3) . . ?
C10E N4E H4E 119.1 . . ?
C10E N4E C11E 121.9(3) . . ?
C11E N4E H4E 119.1 . . ?
N1E C1E H1E 115.5 . . ?
N1E C1E C2E 129.1(4) . . ?
C2E C1E H1E 115.5 . . ?
C1E C2E C3E 123.7(3) . . ?
C5E C2E C1E 130.0(4) . . ?
C5E C2E C3E 106.2(3) . . ?
C4E C3E C2E 106.3(3) . . ?
C6E C3E C2E 134.4(4) . . ?
C6E C3E C4E 119.3(4) . . ?
N2E C4E C3E 108.0(3) . . ?
N2E C4E C9E 130.2(4) . . ?
C9E C4E C3E 121.7(4) . . ?
N2E C5E C2E 109.9(3) . . ?
N2E C5E H5E 125.0 . . ?
C2E C5E H5E 125.0 . . ?
C3E C6E H6E 120.5 . . ?
C7E C6E C3E 119.0(4) . . ?
C7E C6E H6E 120.5 . . ?
C6E C7E H7E 119.5 . . ?
C6E C7E C8E 121.0(4) . . ?
C8E C7E H7E 119.5 . . ?
C7E C8E H8E 119.4 . . ?
C9E C8E C7E 121.2(4) . . ?
C9E C8E H8E 119.4 . . ?
C4E C9E H9E 121.1 . . ?
C8E C9E C4E 117.9(4) . . ?
C8E C9E H9E 121.1 . . ?
N3E C10E S1E 125.2(3) . . ?
N3E C10E N4E 119.1(3) . . ?
N4E C10E S1E 115.7(3) . . ?
N4E C11E H11E 109.5 . . ?
N4E C11E H11F 109.5 . . ?
N4E C11E C12E 110.7(4) . . ?
H11E C11E H11F 108.1 . . ?
C12E C11E H11E 109.5 . . ?
C12E C11E H11F 109.5 . . ?
C11E C12E H12G 109.5 . . ?
C11E C12E H12H 109.5 . . ?
C11E C12E H12I 109.5 . . ?
H12G C12E H12H 109.5 . . ?
H12G C12E H12I 109.5 . . ?
H12H C12E H12I 109.5 . . ?
C14E C13E P1E 117.4(3) . . ?
C18E C13E P1E 123.3(3) . . ?
C18E C13E C14E 119.1(4) . . ?
C13E C14E H14E 120.2 . . ?
C13E C14E C15E 119.6(5) . . ?
C15E C14E H14E 120.2 . . ?
C14E C15E H15E 119.6 . . ?
C16E C15E C14E 120.8(5) . . ?
C16E C15E H15E 119.6 . . ?
C15E C16E H16E 120.1 . . ?
C17E C16E C15E 119.7(4) . . ?
C17E C16E H16E 120.1 . . ?
C16E C17E H17E 119.7 . . ?
C16E C17E C18E 120.5(5) . . ?
C18E C17E H17E 119.7 . . ?
C13E C18E H18E 119.8 . . ?
C17E C18E C13E 120.3(5) . . ?
C17E C18E H18E 119.8 . . ?
C20E C19E P1E 118.8(3) . . ?
C24E C19E P1E 121.2(3) . . ?
C24E C19E C20E 119.7(4) . . ?
C19E C20E H20E 120.2 . . ?
C21E C20E C19E 119.5(5) . . ?
C21E C20E H20E 120.2 . . ?
C20E C21E H21E 120.0 . . ?
C22E C21E C20E 120.0(5) . . ?
C22E C21E H21E 120.0 . . ?
C21E C22E H22E 119.6 . . ?
C23E C22E C21E 120.9(5) . . ?
C23E C22E H22E 119.6 . . ?
C22E C23E H23E 119.9 . . ?
C22E C23E C24E 120.2(5) . . ?
C24E C23E H23E 119.9 . . ?
C19E C24E C23E 119.6(5) . . ?
C19E C24E H24E 120.2 . . ?
C23E C24E H24E 120.2 . . ?
C26E C25E P1E 123.0(3) . . ?
C26E C25E C30E 119.0(4) . . ?
C30E C25E P1E 117.6(3) . . ?
C25E C26E H26E 119.7 . . ?
C27E C26E C25E 120.5(4) . . ?
C27E C26E H26E 119.7 . . ?
C26E C27E H27E 119.8 . . ?
C28E C27E C26E 120.3(5) . . ?
C28E C27E H27E 119.8 . . ?
C27E C28E H28E 120.0 . . ?
C27E C28E C29E 120.1(5) . . ?
C29E C28E H28E 120.0 . . ?
C28E C29E H29E 119.8 . . ?
C28E C29E C30E 120.3(5) . . ?
C30E C29E H29E 119.8 . . ?
C25E C30E H30E 120.2 . . ?
C29E C30E C25E 119.6(5) . . ?
C29E C30E H30E 120.2 . . ?
C2S N3S C4S 120.0(4) . . ?
C2S N3S C5S 122.8(4) . . ?
C5S N3S C4S 117.0(4) . . ?
O1S C2S N3S 126.4(4) . . ?
O1S C2S H2S 116.8 . . ?
N3S C2S H2S 116.8 . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O6S C7S H7S 117.5 . . ?
O6S C7S N8S 125.1(4) . . ?
N8S C7S H7S 117.5 . . ?
C7S N8S C9S 121.4(4) . . ?
C7S N8S C10S 121.6(3) . . ?
C9S N8S C10S 116.8(4) . . ?
N8S C9S H9SA 109.5 . . ?
N8S C9S H9SB 109.5 . . ?
N8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
N8S C10S H10A 109.5 . . ?
N8S C10S H10B 109.5 . . ?
N8S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
O11S C12S H12S 118.5 . . ?
O11S C12S N13S 122.9(4) . . ?
N13S C12S H12S 118.5 . . ?
C12S N13S C14S 121.1(4) . . ?
C12S N13S C15S 122.0(4) . . ?
C14S N13S C15S 116.3(4) . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
N13S C14S H14D 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14D 109.5 . . ?
H14B C14S H14D 109.5 . . ?
N13S C15S H15A 109.5 . . ?
N13S C15S H15B 109.5 . . ?
N13S C15S H15D 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15D 109.5 . . ?
H15B C15S H15D 109.5 . . ?
O11T C12T H12T 129.9 . . ?
O11T C12T N13T 100.2(10) . . ?
N13T C12T H12T 129.9 . . ?
C12T N13T C14T 120.2(12) . . ?
C12T N13T C15T 124.4(10) . . ?
C14T N13T C15T 101.8(10) . . ?
N13T C14T H14F 109.5 . . ?
N13T C14T H14G 109.5 . . ?
N13T C14T H14H 109.5 . . ?
H14F C14T H14G 109.5 . . ?
H14F C14T H14H 109.5 . . ?
H14G C14T H14H 109.5 . . ?
N13T C15T H15F 109.5 . . ?
N13T C15T H15G 109.5 . . ?
N13T C15T H15H 109.5 . . ?
H15F C15T H15G 109.5 . . ?
H15F C15T H15H 109.5 . . ?
H15G C15T H15H 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O6S 0.88 1.97 2.827(4) 164.3 2_545
N4 H4 O6S 0.88 2.13 2.974(4) 160.0 .
N2C H2C O1S 0.88 2.01 2.857(4) 160.2 3_656
N4C H4C O11S 0.88 2.31 3.168(5) 166.5 3_666
N4C H4C O11T 0.88 2.48 3.298(14) 155.6 3_666
N2E H2E O11S 0.88 1.98 2.849(5) 167.5 .
N2E H2E O11T 0.88 1.86 2.696(14) 158.5 .
N4E H4E O1S 0.88 2.16 2.969(4) 152.6 .

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 S1 C10 N3 -3.1(4) . . . . ?
Pd1 S1 C10 N4 176.7(3) . . . . ?
Pd1 P1 C13 C14 67.7(3) . . . . ?
Pd1 P1 C13 C18 -113.2(3) . . . . ?
Pd1 P1 C19 C20 -153.5(3) . . . . ?
Pd1 P1 C19 C24 25.0(4) . . . . ?
Pd1 P1 C25 C26 -137.6(3) . . . . ?
Pd1 P1 C25 C30 43.8(3) . . . . ?
Pd1 N1 N3 C10 -1.7(4) . . . . ?
Pd1 N1 C1 C2 -171.8(3) . . . . ?
P1 C13 C14 C15 -179.8(3) . . . . ?
P1 C13 C18 C17 -179.6(3) . . . . ?
P1 C19 C20 C21 179.0(3) . . . . ?
P1 C19 C24 C23 -179.6(3) . . . . ?
P1 C25 C26 C27 -179.7(3) . . . . ?
P1 C25 C30 C29 178.8(3) . . . . ?
N1 N3 C10 S1 3.4(5) . . . . ?
N1 N3 C10 N4 -176.4(3) . . . . ?
N1 C1 C2 C3 -173.9(4) . . . . ?
N1 C1 C2 C5 7.4(7) . . . . ?
N2 C4 C9 C8 -179.2(4) . . . . ?
N3 N1 C1 C2 2.0(6) . . . . ?
C1 N1 N3 C10 -175.8(3) . . . . ?
C1 C2 C3 C4 -178.0(4) . . . . ?
C1 C2 C3 C6 3.8(7) . . . . ?
C1 C2 C5 N2 177.8(4) . . . . ?
C2 C3 C4 N2 -0.5(4) . . . . ?
C2 C3 C4 C9 179.3(4) . . . . ?
C2 C3 C6 C7 179.4(4) . . . . ?
C3 C2 C5 N2 -1.1(4) . . . . ?
C3 C4 C9 C8 0.9(6) . . . . ?
C3 C6 C7 C8 0.5(7) . . . . ?
C4 N2 C5 C2 0.8(5) . . . . ?
C4 C3 C6 C7 1.4(6) . . . . ?
C5 N2 C4 C3 -0.1(4) . . . . ?
C5 N2 C4 C9 180.0(4) . . . . ?
C5 C2 C3 C4 1.0(4) . . . . ?
C5 C2 C3 C6 -177.2(4) . . . . ?
C6 C3 C4 N2 178.0(4) . . . . ?
C6 C3 C4 C9 -2.2(6) . . . . ?
C6 C7 C8 C9 -1.8(7) . . . . ?
C7 C8 C9 C4 1.1(7) . . . . ?
C10 N4 C11 C12 160.6(4) . . . . ?
C11 N4 C10 S1 177.8(3) . . . . ?
C11 N4 C10 N3 -2.4(6) . . . . ?
C13 P1 C19 C20 -27.5(4) . . . . ?
C13 P1 C19 C24 151.0(3) . . . . ?
C13 P1 C25 C26 94.8(3) . . . . ?
C13 P1 C25 C30 -83.9(3) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C13 C18 C17 -0.4(6) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C18 C13 C14 C15 1.0(6) . . . . ?
C19 P1 C13 C14 -55.0(3) . . . . ?
C19 P1 C13 C18 124.1(3) . . . . ?
C19 P1 C25 C26 -13.2(4) . . . . ?
C19 P1 C25 C30 168.1(3) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C19 C24 C23 -1.1(6) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C19 0.9(7) . . . . ?
C24 C19 C20 C21 0.6(6) . . . . ?
C25 P1 C13 C14 -166.3(3) . . . . ?
C25 P1 C13 C18 12.9(4) . . . . ?
C25 P1 C19 C20 80.7(4) . . . . ?
C25 P1 C19 C24 -100.8(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C25 C30 C29 0.1(6) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C28 C29 C30 C25 0.9(6) . . . . ?
C30 C25 C26 C27 -1.0(6) . . . . ?
Pd1C S1C C10C N3C -7.5(4) . . . . ?
Pd1C S1C C10C N4C 172.8(3) . . . . ?
Pd1C P1C C13C C14C 12.7(4) . . . . ?
Pd1C P1C C13C C18C -163.9(3) . . . . ?
Pd1C P1C C19C C20C 69.3(3) . . . . ?
Pd1C P1C C19C C24C -109.9(3) . . . . ?
Pd1C P1C C25C C26C 53.0(3) . . . . ?
Pd1C P1C C25C C30C -126.4(3) . . . . ?
Pd1C N1C N3C C10C 1.6(4) . . . . ?
Pd1C N1C C1C C2C -173.2(3) . . . . ?
P1C C13C C14C C15C -176.0(4) . . . . ?
P1C C13C C18C C17C 176.3(4) . . . . ?
P1C C19C C20C C21C -178.8(3) . . . . ?
P1C C19C C24C C23C 178.6(4) . . . . ?
P1C C25C C26C C27C 178.0(3) . . . . ?
P1C C25C C30C C29C -179.2(3) . . . . ?
N1C N3C C10C S1C 4.7(5) . . . . ?
N1C N3C C10C N4C -175.6(3) . . . . ?
N1C C1C C2C C3C -176.9(4) . . . . ?
N1C C1C C2C C5C 3.6(7) . . . . ?
N2C C4C C9C C8C 179.1(4) . . . . ?
N3C N1C C1C C2C 2.4(6) . . . . ?
C1C N1C N3C C10C -174.1(4) . . . . ?
C1C C2C C3C C4C -179.7(4) . . . . ?
C1C C2C C3C C6C 0.2(7) . . . . ?
C1C C2C C5C N2C 179.6(4) . . . . ?
C2C C3C C4C N2C 0.1(4) . . . . ?
C2C C3C C4C C9C 180.0(4) . . . . ?
C2C C3C C6C C7C -179.4(4) . . . . ?
C3C C2C C5C N2C 0.0(5) . . . . ?
C3C C4C C9C C8C -0.7(6) . . . . ?
C3C C6C C7C C8C -0.3(7) . . . . ?
C4C N2C C5C C2C 0.0(5) . . . . ?
C4C C3C C6C C7C 0.4(6) . . . . ?
C5C N2C C4C C3C -0.1(4) . . . . ?
C5C N2C C4C C9C -179.9(4) . . . . ?
C5C C2C C3C C4C -0.1(4) . . . . ?
C5C C2C C3C C6C 179.8(5) . . . . ?
C6C C3C C4C N2C -179.8(4) . . . . ?
C6C C3C C4C C9C 0.1(6) . . . . ?
C6C C7C C8C C9C -0.4(7) . . . . ?
C7C C8C C9C C4C 0.9(7) . . . . ?
C10C N4C C11C C12C 151.3(4) . . . . ?
C11C N4C C10C S1C 177.3(3) . . . . ?
C11C N4C C10C N3C -2.4(6) . . . . ?
C13C P1C C19C C20C -54.9(4) . . . . ?
C13C P1C C19C C24C 125.8(4) . . . . ?
C13C P1C C25C C26C 177.8(3) . . . . ?
C13C P1C C25C C30C -1.7(4) . . . . ?
C13C C14C C15C C16C -0.5(7) . . . . ?
C14C C13C C18C C17C -0.4(7) . . . . ?
C14C C15C C16C C17C 0.0(8) . . . . ?
C15C C16C C17C C18C 0.3(8) . . . . ?
C16C C17C C18C C13C -0.1(8) . . . . ?
C18C C13C C14C C15C 0.7(6) . . . . ?
C19C P1C C13C C14C 139.2(3) . . . . ?
C19C P1C C13C C18C -37.4(4) . . . . ?
C19C P1C C25C C26C -73.3(3) . . . . ?
C19C P1C C25C C30C 107.2(3) . . . . ?
C19C C20C C21C C22C 0.7(7) . . . . ?
C20C C19C C24C C23C -0.7(7) . . . . ?
C20C C21C C22C C23C -1.7(7) . . . . ?
C21C C22C C23C C24C 1.5(8) . . . . ?
C22C C23C C24C C19C -0.3(7) . . . . ?
C24C C19C C20C C21C 0.5(6) . . . . ?
C25C P1C C13C C14C -111.3(3) . . . . ?
C25C P1C C13C C18C 72.1(4) . . . . ?
C25C P1C C19C C20C -167.2(3) . . . . ?
C25C P1C C19C C24C 13.5(4) . . . . ?
C25C C26C C27C C28C 2.0(7) . . . . ?
C26C C25C C30C C29C 1.3(6) . . . . ?
C26C C27C C28C C29C -0.3(7) . . . . ?
C27C C28C C29C C30C -0.8(7) . . . . ?
C28C C29C C30C C25C 0.3(7) . . . . ?
C30C C25C C26C C27C -2.5(6) . . . . ?
Pd1E S1E C10E N3E 2.1(4) . . . . ?
Pd1E S1E C10E N4E -178.4(3) . . . . ?
Pd1E P1E C13E C14E 58.0(4) . . . . ?
Pd1E P1E C13E C18E -127.3(3) . . . . ?
Pd1E P1E C19E C20E 179.5(3) . . . . ?
Pd1E P1E C19E C24E -6.8(4) . . . . ?
Pd1E P1E C25E C26E -118.4(3) . . . . ?
Pd1E P1E C25E C30E 55.5(4) . . . . ?
Pd1E N1E N3E C10E 1.5(4) . . . . ?
Pd1E N1E C1E C2E 168.2(3) . . . . ?
P1E C13E C14E C15E 175.0(4) . . . . ?
P1E C13E C18E C17E -174.5(3) . . . . ?
P1E C19E C20E C21E 175.9(4) . . . . ?
P1E C19E C24E C23E -175.4(3) . . . . ?
P1E C25E C26E C27E 173.8(3) . . . . ?
P1E C25E C30E C29E -175.0(4) . . . . ?
N1E N3E C10E S1E -2.5(5) . . . . ?
N1E N3E C10E N4E 178.0(3) . . . . ?
N1E C1E C2E C3E -176.8(4) . . . . ?
N1E C1E C2E C5E -2.3(7) . . . . ?
N2E C4E C9E C8E -178.3(4) . . . . ?
N3E N1E C1E C2E -4.0(6) . . . . ?
C1E N1E N3E C10E 174.0(4) . . . . ?
C1E C2E C3E C4E 175.5(4) . . . . ?
C1E C2E C3E C6E -4.0(8) . . . . ?
C1E C2E C5E N2E -175.4(4) . . . . ?
C2E C3E C4E N2E 0.2(4) . . . . ?
C2E C3E C4E C9E -178.9(4) . . . . ?
C2E C3E C6E C7E 178.2(5) . . . . ?
C3E C2E C5E N2E -0.1(5) . . . . ?
C3E C4E C9E C8E 0.7(6) . . . . ?
C3E C6E C7E C8E 0.5(8) . . . . ?
C4E N2E C5E C2E 0.3(5) . . . . ?
C4E C3E C6E C7E -1.3(7) . . . . ?
C5E N2E C4E C3E -0.3(5) . . . . ?
C5E N2E C4E C9E 178.7(4) . . . . ?
C5E C2E C3E C4E -0.1(4) . . . . ?
C5E C2E C3E C6E -179.6(5) . . . . ?
C6E C3E C4E N2E 179.9(4) . . . . ?
C6E C3E C4E C9E 0.7(6) . . . . ?
C6E C7E C8E C9E 1.0(8) . . . . ?
C7E C8E C9E C4E -1.5(7) . . . . ?
C10E N4E C11E C12E -166.8(4) . . . . ?
C11E N4E C10E S1E -172.9(3) . . . . ?
C11E N4E C10E N3E 6.7(6) . . . . ?
C13E P1E C19E C20E -51.8(4) . . . . ?
C13E P1E C19E C24E 121.9(4) . . . . ?
C13E P1E C25E C26E 115.0(4) . . . . ?
C13E P1E C25E C30E -71.1(4) . . . . ?
C13E C14E C15E C16E -0.6(7) . . . . ?
C14E C13E C18E C17E 0.1(6) . . . . ?
C14E C15E C16E C17E 0.9(8) . . . . ?
C15E C16E C17E C18E -0.8(7) . . . . ?
C16E C17E C18E C13E 0.2(7) . . . . ?
C18E C13E C14E C15E 0.1(6) . . . . ?
C19E P1E C13E C14E -70.1(3) . . . . ?
C19E P1E C13E C18E 104.6(4) . . . . ?
C19E P1E C25E C26E 8.7(4) . . . . ?
C19E P1E C25E C30E -177.5(3) . . . . ?
C19E C20E C21E C22E -0.9(8) . . . . ?
C20E C19E C24E C23E -1.8(6) . . . . ?
C20E C21E C22E C23E -0.7(9) . . . . ?
C21E C22E C23E C24E 1.0(8) . . . . ?
C22E C23E C24E C19E 0.2(7) . . . . ?
C24E C19E C20E C21E 2.1(7) . . . . ?
C25E P1E C13E C14E 177.4(3) . . . . ?
C25E P1E C13E C18E -7.9(4) . . . . ?
C25E P1E C19E C20E 58.8(4) . . . . ?
C25E P1E C19E C24E -127.5(3) . . . . ?
C25E C26E C27E C28E 0.1(7) . . . . ?
C26E C25E C30E C29E -0.9(7) . . . . ?
C26E C27E C28E C29E 0.5(8) . . . . ?
C27E C28E C29E C30E -1.3(9) . . . . ?
C28E C29E C30E C25E 1.5(8) . . . . ?
C30E C25E C26E C27E 0.1(6) . . . . ?
C4S N3S C2S O1S 1.7(8) . . . . ?
C5S N3S C2S O1S 175.6(5) . . . . ?
O6S C7S N8S C9S -2.3(7) . . . . ?
O6S C7S N8S C10S -176.9(4) . . . . ?
O11S C12S N13S C14S -5.4(9) . . . . ?
O11S C12S N13S C15S -176.1(5) . . . . ?
O11T C12T N13T C14T 117.1(14) . . . . ?
O11T C12T N13T C15T -16.3(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_inppd_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1ppjb7
_database_code_depnum_ccdc_archive 'CCDC 1569819'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2014-06-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H28 Cl N4 P Pd S'
_chemical_formula_sum            'C34 H28 Cl N4 P Pd S'
_chemical_formula_weight         697.48
_chemical_absolute_configuration ?
_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'
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'
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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.0748(19)
_cell_length_b                   11.326(2)
_cell_length_c                   15.049(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.909(2)
_cell_angle_gamma                90
_cell_volume                     1704.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.343
_cell_measurement_theta_min      2.256
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.7876.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18810
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.344
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                7505
_reflns_number_total             7602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0151
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.00197(2) 0.29712(2) 0.49919(2) 0.01422(4) Uani 1 1 d . . . . .
Cl1 Cl -0.20592(7) 0.29121(5) 0.56202(5) 0.02073(15) Uani 1 1 d . . . . .
S1 S 0.18506(7) 0.30688(5) 0.43354(5) 0.01789(15) Uani 1 1 d . . . . .
P1 P 0.07073(6) 0.42567(5) 0.60908(4) 0.01453(11) Uani 1 1 d . . . . .
N1 N -0.05650(19) 0.17517(16) 0.39831(12) 0.0180(4) Uani 1 1 d . . . . .
N2 N -0.2448(2) -0.11020(18) 0.22345(15) 0.0261(4) Uani 1 1 d . . . . .
H2 H -0.2334 -0.1501 0.1748 0.031 Uiso 1 1 calc R U . . .
N3 N 0.02939(19) 0.14529(17) 0.33600(12) 0.0200(4) Uani 1 1 d . . . . .
N4 N 0.2409(2) 0.18086(18) 0.29719(14) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.3177 0.2161 0.3139 0.030 Uiso 1 1 calc R U . . .
C1 C -0.1670(2) 0.11587(19) 0.39374(15) 0.0205(4) Uani 1 1 d . . . . .
H1 H -0.2248 0.1369 0.4366 0.025 Uiso 1 1 calc R U . . .
C2 C -0.2147(2) 0.02323(19) 0.33344(15) 0.0208(4) Uani 1 1 d . . . . .
C3 C -0.1683(2) -0.0191(2) 0.25679(16) 0.0236(5) Uani 1 1 d . . . . .
H3 H -0.0936 0.0115 0.2313 0.028 Uiso 1 1 calc R U . . .
C4 C -0.3436(2) -0.1312(2) 0.27726(17) 0.0259(5) Uani 1 1 d . . . . .
C5 C -0.3290(2) -0.0482(2) 0.34683(17) 0.0231(5) Uani 1 1 d . . . . .
C6 C -0.4441(3) -0.2161(3) 0.2697(2) 0.0407(7) Uani 1 1 d . . . . .
H6 H -0.4523 -0.2719 0.2222 0.049 Uiso 1 1 calc R U . . .
C7 C -0.5304(3) -0.2164(3) 0.3328(3) 0.0502(9) Uani 1 1 d . . . . .
H7 H -0.6000 -0.2734 0.3293 0.060 Uiso 1 1 calc R U . . .
C8 C -0.5181(3) -0.1339(3) 0.4029(2) 0.0452(7) Uani 1 1 d . . . . .
H8 H -0.5798 -0.1361 0.4459 0.054 Uiso 1 1 calc R U . . .
C9 C -0.4192(3) -0.0504(2) 0.41059(18) 0.0304(5) Uani 1 1 d . . . . .
H9 H -0.4119 0.0051 0.4583 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1417(2) 0.20139(18) 0.34896(15) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.2352(2) 0.1097(2) 0.21988(17) 0.0243(5) Uani 1 1 d . . . . .
C12 C 0.3514(3) 0.0508(2) 0.20310(19) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.4297 0.0548 0.2451 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3520(3) -0.0138(3) 0.1249(2) 0.0441(8) Uani 1 1 d . . . . .
H13 H 0.4310 -0.0539 0.1135 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2383(3) -0.0205(2) 0.06278(19) 0.0417(7) Uani 1 1 d . . . . .
H14 H 0.2394 -0.0647 0.0092 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1240(3) 0.0376(2) 0.07986(18) 0.0358(6) Uani 1 1 d . . . . .
H15 H 0.0459 0.0331 0.0378 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1218(3) 0.1027(2) 0.15806(16) 0.0261(5) Uani 1 1 d . . . . .
H16 H 0.0424 0.1425 0.1691 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2348(2) 0.49129(19) 0.60532(13) 0.0162(4) Uani 1 1 d . . . . .
C18 C 0.2546(2) 0.6132(2) 0.60354(15) 0.0218(5) Uani 1 1 d . . . . .
H18 H 0.1815 0.6655 0.6065 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3814(3) 0.6577(2) 0.59740(18) 0.0319(6) Uani 1 1 d . . . . .
H19 H 0.3951 0.7407 0.5960 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4876(3) 0.5822(3) 0.59334(18) 0.0349(6) Uani 1 1 d . . . . .
H20 H 0.5737 0.6133 0.5875 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4697(2) 0.4613(3) 0.59765(16) 0.0297(5) Uani 1 1 d . . . . .
H21 H 0.5436 0.4096 0.5961 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3443(2) 0.4162(2) 0.60425(15) 0.0224(5) Uani 1 1 d . . . . .
H22 H 0.3323 0.3332 0.6081 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0926(2) 0.35836(19) 0.71896(14) 0.0173(4) Uani 1 1 d . . . . .
C24 C 0.1427(3) 0.4267(2) 0.79276(15) 0.0233(5) Uani 1 1 d . . . . .
H24 H 0.1601 0.5084 0.7853 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1670(3) 0.3757(2) 0.87662(15) 0.0276(5) Uani 1 1 d . . . . .
H25 H 0.1998 0.4227 0.9268 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1437(3) 0.2561(2) 0.88777(16) 0.0268(5) Uani 1 1 d . . . . .
H26 H 0.1582 0.2218 0.9457 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0992(3) 0.1871(2) 0.81437(17) 0.0246(5) Uani 1 1 d . . . . .
H27 H 0.0868 0.1047 0.8216 0.030 Uiso 1 1 calc R U . . .
C28 C 0.0727(2) 0.2381(2) 0.73014(15) 0.0206(4) Uani 1 1 d . . . . .
H28 H 0.0408 0.1906 0.6800 0.025 Uiso 1 1 calc R U . . .
C29 C -0.0424(2) 0.55126(18) 0.60786(15) 0.0184(4) Uani 1 1 d . . . . .
C30 C -0.0808(2) 0.6031(2) 0.52523(17) 0.0269(5) Uani 1 1 d . . . . .
H30 H -0.0519 0.5698 0.4729 0.032 Uiso 1 1 calc R U . . .
C31 C -0.1616(3) 0.7037(2) 0.5182(2) 0.0340(6) Uani 1 1 d . . . . .
H31 H -0.1869 0.7393 0.4616 0.041 Uiso 1 1 calc R U . . .
C32 C -0.2039(3) 0.7505(2) 0.5940(2) 0.0325(6) Uani 1 1 d . . . . .
H32 H -0.2571 0.8200 0.5898 0.039 Uiso 1 1 calc R U . . .
C33 C -0.1701(3) 0.6980(2) 0.6758(2) 0.0322(6) Uani 1 1 d . . . . .
H33 H -0.2026 0.7298 0.7274 0.039 Uiso 1 1 calc R U . . .
C34 C -0.0886(2) 0.5984(2) 0.68354(18) 0.0260(5) Uani 1 1 d . . . . .
H34 H -0.0647 0.5629 0.7404 0.031 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 Cl1 2.3639(8) . ?
Pd1 S1 2.2331(8) . ?
Pd1 P1 2.2582(6) . ?
Pd1 N1 2.0770(19) . ?
S1 C10 1.762(2) . ?
P1 C17 1.819(2) . ?
P1 C23 1.810(2) . ?
P1 C29 1.822(2) . ?
N1 N3 1.392(3) . ?
N1 C1 1.294(3) . ?
N2 H2 0.8800 . ?
N2 C3 1.349(3) . ?
N2 C4 1.377(3) . ?
N3 C10 1.292(3) . ?
N4 H4 0.8800 . ?
N4 C10 1.359(3) . ?
N4 C11 1.411(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.432(3) . ?
C2 C3 1.381(3) . ?
C2 C5 1.442(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 C6 1.391(4) . ?
C5 C9 1.399(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.398(3) . ?
C11 C16 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C22 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C28 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 C34 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 H34 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
S1 Pd1 Cl1 177.06(3) . . ?
S1 Pd1 P1 94.33(2) . . ?
P1 Pd1 Cl1 86.92(2) . . ?
N1 Pd1 Cl1 96.16(6) . . ?
N1 Pd1 S1 82.68(5) . . ?
N1 Pd1 P1 176.39(6) . . ?
C10 S1 Pd1 97.87(8) . . ?
C17 P1 Pd1 117.16(7) . . ?
C17 P1 C29 104.51(10) . . ?
C23 P1 Pd1 112.99(7) . . ?
C23 P1 C17 100.90(10) . . ?
C23 P1 C29 110.21(10) . . ?
C29 P1 Pd1 110.41(7) . . ?
N3 N1 Pd1 121.52(14) . . ?
C1 N1 Pd1 122.27(15) . . ?
C1 N1 N3 115.99(18) . . ?
C3 N2 H2 125.2 . . ?
C3 N2 C4 109.6(2) . . ?
C4 N2 H2 125.2 . . ?
C10 N3 N1 112.51(18) . . ?
C10 N4 H4 116.2 . . ?
C10 N4 C11 127.7(2) . . ?
C11 N4 H4 116.2 . . ?
N1 C1 H1 115.3 . . ?
N1 C1 C2 129.4(2) . . ?
C2 C1 H1 115.3 . . ?
C1 C2 C5 122.4(2) . . ?
C3 C2 C1 131.4(2) . . ?
C3 C2 C5 106.1(2) . . ?
N2 C3 C2 109.9(2) . . ?
N2 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
N2 C4 C5 107.8(2) . . ?
N2 C4 C6 129.9(2) . . ?
C6 C4 C5 122.3(2) . . ?
C4 C5 C2 106.6(2) . . ?
C9 C5 C2 134.5(2) . . ?
C9 C5 C4 118.8(2) . . ?
C4 C6 H6 121.2 . . ?
C7 C6 C4 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C5 C9 H9 120.6 . . ?
C8 C9 C5 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
N3 C10 S1 125.40(18) . . ?
N3 C10 N4 121.3(2) . . ?
N4 C10 S1 113.24(17) . . ?
C12 C11 N4 118.1(2) . . ?
C16 C11 N4 122.3(2) . . ?
C16 C11 C12 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 P1 122.50(16) . . ?
C22 C17 P1 118.30(17) . . ?
C22 C17 C18 119.2(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P1 119.03(17) . . ?
C28 C23 P1 121.32(16) . . ?
C28 C23 C24 119.37(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 P1 116.50(17) . . ?
C30 C29 C34 119.2(2) . . ?
C34 C29 P1 124.29(18) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.7(2) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?

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 S1 C10 N3 1.7(2) . . . . ?
Pd1 S1 C10 N4 -176.94(15) . . . . ?
Pd1 P1 C17 C18 123.39(16) . . . . ?
Pd1 P1 C17 C22 -56.64(18) . . . . ?
Pd1 P1 C23 C24 177.29(16) . . . . ?
Pd1 P1 C23 C28 3.40(19) . . . . ?
Pd1 P1 C29 C30 -47.19(19) . . . . ?
Pd1 P1 C29 C34 134.36(18) . . . . ?
Pd1 N1 N3 C10 -0.2(3) . . . . ?
Pd1 N1 C1 C2 -174.82(19) . . . . ?
P1 C17 C18 C19 -177.66(18) . . . . ?
P1 C17 C22 C21 177.28(18) . . . . ?
P1 C23 C24 C25 -176.56(19) . . . . ?
P1 C23 C28 C27 175.45(18) . . . . ?
P1 C29 C30 C31 -176.54(19) . . . . ?
P1 C29 C34 C33 177.09(19) . . . . ?
N1 N3 C10 S1 -1.2(3) . . . . ?
N1 N3 C10 N4 177.39(19) . . . . ?
N1 C1 C2 C3 -9.9(4) . . . . ?
N1 C1 C2 C5 168.8(2) . . . . ?
N2 C4 C5 C2 -0.9(3) . . . . ?
N2 C4 C5 C9 179.4(2) . . . . ?
N2 C4 C6 C7 -179.5(3) . . . . ?
N3 N1 C1 C2 -0.1(3) . . . . ?
N4 C11 C12 C13 -175.9(2) . . . . ?
N4 C11 C16 C15 175.7(2) . . . . ?
C1 N1 N3 C10 -174.93(19) . . . . ?
C1 C2 C3 N2 178.5(2) . . . . ?
C1 C2 C5 C4 -178.2(2) . . . . ?
C1 C2 C5 C9 1.5(4) . . . . ?
C2 C5 C9 C8 -179.3(3) . . . . ?
C3 N2 C4 C5 0.8(3) . . . . ?
C3 N2 C4 C6 -179.4(3) . . . . ?
C3 C2 C5 C4 0.8(3) . . . . ?
C3 C2 C5 C9 -179.6(3) . . . . ?
C4 N2 C3 C2 -0.3(3) . . . . ?
C4 C5 C9 C8 0.3(4) . . . . ?
C4 C6 C7 C8 0.0(5) . . . . ?
C5 C2 C3 N2 -0.3(3) . . . . ?
C5 C4 C6 C7 0.3(5) . . . . ?
C6 C4 C5 C2 179.3(3) . . . . ?
C6 C4 C5 C9 -0.5(4) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C5 -0.1(5) . . . . ?
C10 N4 C11 C12 -147.3(2) . . . . ?
C10 N4 C11 C16 36.8(4) . . . . ?
C11 N4 C10 S1 -174.32(19) . . . . ?
C11 N4 C10 N3 6.9(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C17 P1 C23 C24 51.4(2) . . . . ?
C17 P1 C23 C28 -122.52(18) . . . . ?
C17 P1 C29 C30 79.63(19) . . . . ?
C17 P1 C29 C34 -98.8(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C17 C22 C21 -2.7(3) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
C23 P1 C17 C18 -113.53(18) . . . . ?
C23 P1 C17 C22 66.44(18) . . . . ?
C23 P1 C29 C30 -172.71(17) . . . . ?
C23 P1 C29 C34 8.8(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C23 C28 C27 1.6(3) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 -2.6(4) . . . . ?
C26 C27 C28 C23 1.0(4) . . . . ?
C28 C23 C24 C25 -2.6(3) . . . . ?
C29 P1 C17 C18 0.9(2) . . . . ?
C29 P1 C17 C22 -179.15(16) . . . . ?
C29 P1 C23 C24 -58.7(2) . . . . ?
C29 P1 C23 C28 127.44(17) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C32 C33 C34 2.1(4) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
C34 C29 C30 C31 2.0(4) . . . . ?

####################################################################### 
# 
# 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_inkpd
_audit_block_doi                 10.5517/ccdc.csd.cc1ppj96
_database_code_depnum_ccdc_archive 'CCDC 1569818'
_audit_update_record             
;
2017-08-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_THETM01_inkpd               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_inkpd               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.836 Why ? 
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions.
;
# end Validation Reply Form




_audit_creation_date             2014-06-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H34 Cl N4 P Pd S, 0.25(H2 O)'
_chemical_formula_sum            'C34 H34.50 Cl N4 O0.25 P Pd S'
_chemical_formula_weight         708.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5377(5)
_cell_length_b                   9.5497(5)
_cell_length_c                   35.8336(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.015(3)
_cell_angle_gamma                90
_cell_volume                     3255.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      60.753
_cell_measurement_theta_min      2.472
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8034.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.786
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22035
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.814
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3666
_reflns_number_total             4642
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+1.0980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1221
_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) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.25) H1WA(0.25) H1WB(0.25)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C11(H11)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C12(H12A,H12B), C15(H15A,H15B), C13(H13A,H13B), C14(H14A,H14B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C22(H22), C20(H20), C24(H24), C33(H33), C9(H9), C19(H19),
 C27(H27), C21(H21), C32(H32), C1(H1), C25(H25), C18(H18), C28(H28), C34(H34),
 C31(H31), C30(H30), C3(H3), C26(H26), C7(H7), C8(H8), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57648(4) 0.08205(5) 0.87130(2) 0.02016(15) Uani 1 1 d . . . . .
Cl1 Cl 0.73950(14) 0.22096(16) 0.90658(3) 0.0267(3) Uani 1 1 d . . . . .
S1 S 0.39487(15) -0.03371(16) 0.84228(3) 0.0228(3) Uani 1 1 d . . . . .
P1 P 0.62824(15) 0.19868(16) 0.81918(3) 0.0198(3) Uani 1 1 d . . . . .
N1 N 0.5299(5) -0.0409(5) 0.91661(12) 0.0231(11) Uani 1 1 d . . . . .
N4 N 0.2142(5) -0.1840(5) 0.87793(12) 0.0269(12) Uani 1 1 d . . . . .
H4 H 0.1758 -0.1950 0.8551 0.032 Uiso 1 1 calc R U . . .
N3 N 0.4064(5) -0.1167(5) 0.91559(12) 0.0239(11) Uani 1 1 d . . . . .
N2 N 0.4971(6) -0.2503(6) 1.02630(13) 0.0355(13) Uani 1 1 d . . . . .
H2 H 0.4362 -0.2969 1.0389 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5030(6) 0.0384(6) 0.76099(14) 0.0246(13) Uani 1 1 d . . . . .
H22 H 0.5567 -0.0363 0.7722 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5114(6) 0.1726(6) 0.77686(13) 0.0189(12) Uani 1 1 d . . . . .
C20 C 0.3387(6) 0.1228(6) 0.71261(14) 0.0238(14) Uani 1 1 d . . . . .
H20 H 0.2797 0.1066 0.6906 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7454(6) 0.4678(6) 0.81763(14) 0.0226(13) Uani 1 1 d . . . . .
H24 H 0.8194 0.4259 0.8051 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5884(6) -0.1329(7) 0.97985(14) 0.0244(14) Uani 1 1 d . . . . .
C11 C 0.1414(6) -0.2426(7) 0.90956(15) 0.0270(14) Uani 1 1 d . . . . .
H11 H 0.1582 -0.1784 0.9315 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9699(6) 0.1542(6) 0.75701(15) 0.0256(14) Uani 1 1 d . . . . .
H33 H 0.9909 0.1671 0.7317 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8299(6) -0.0910(7) 1.01798(16) 0.0333(16) Uani 1 1 d . . . . .
H9 H 0.8735 -0.0383 0.9995 0.040 Uiso 1 1 calc R U . . .
C29 C 0.8023(6) 0.1560(6) 0.80449(14) 0.0222(13) Uani 1 1 d . . . . .
C19 C 0.3467(6) 0.2553(7) 0.72825(15) 0.0270(14) Uani 1 1 d . . . . .
H19 H 0.2926 0.3295 0.7170 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6937(6) -0.1393(7) 1.01131(14) 0.0255(14) Uani 1 1 d . . . . .
C27 C 0.5305(7) 0.5898(7) 0.85395(16) 0.0348(16) Uani 1 1 d . . . . .
H27 H 0.4562 0.6320 0.8663 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6322(6) -0.2156(7) 1.03972(15) 0.0287(15) Uani 1 1 d . . . . .
C21 C 0.4160(6) 0.0146(7) 0.72882(14) 0.0258(14) Uani 1 1 d . . . . .
H21 H 0.4101 -0.0763 0.7181 0.031 Uiso 1 1 calc R U . . .
C32 C 1.0755(6) 0.1153(6) 0.78390(15) 0.0261(14) Uani 1 1 d . . . . .
H32 H 1.1689 0.1019 0.7770 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6117(6) -0.0539(7) 0.94688(15) 0.0283(14) Uani 1 1 d . . . . .
H1 H 0.6983 -0.0047 0.9472 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3372(6) -0.1146(6) 0.88284(15) 0.0214(13) Uani 1 1 d . . . . .
C25 C 0.7509(7) 0.6103(7) 0.82596(15) 0.0295(15) Uani 1 1 d . . . . .
H25 H 0.8269 0.6664 0.8189 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4340(6) 0.2806(6) 0.76061(14) 0.0220(13) Uani 1 1 d . . . . .
H18 H 0.4397 0.3717 0.7712 0.026 Uiso 1 1 calc R U . . .
C28 C 0.5258(6) 0.4495(7) 0.84523(15) 0.0267(14) Uani 1 1 d . . . . .
H28 H 0.4478 0.3946 0.8515 0.032 Uiso 1 1 calc R U . . .
C34 C 0.8339(6) 0.1739(6) 0.76745(15) 0.0226(13) Uani 1 1 d . . . . .
H34 H 0.7617 0.1998 0.7491 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6347(6) 0.3877(6) 0.82724(14) 0.0221(13) Uani 1 1 d . . . . .
C31 C 1.0440(6) 0.0963(6) 0.82053(15) 0.0279(14) Uani 1 1 d . . . . .
H31 H 1.1165 0.0710 0.8388 0.033 Uiso 1 1 calc R U . . .
C30 C 0.9078(6) 0.1139(7) 0.83104(15) 0.0261(14) Uani 1 1 d . . . . .
H30 H 0.8865 0.0973 0.8562 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4727(7) -0.2019(7) 0.99096(15) 0.0332(16) Uani 1 1 d . . . . .
H3 H 0.3874 -0.2140 0.9760 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1960(7) -0.3870(7) 0.92100(16) 0.0329(16) Uani 1 1 d . . . . .
H16A H 0.2979 -0.3817 0.9284 0.039 Uiso 1 1 calc R U . . .
H16B H 0.1824 -0.4522 0.8996 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6435(7) 0.6680(7) 0.84469(15) 0.0340(16) Uani 1 1 d . . . . .
H26 H 0.6478 0.7642 0.8513 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8392(7) -0.1943(7) 1.07966(16) 0.0377(17) Uani 1 1 d . . . . .
H7 H 0.8911 -0.2120 1.1028 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0158(6) -0.2459(8) 0.89888(16) 0.0390(17) Uani 1 1 d . . . . .
H12A H -0.0342 -0.3048 0.8763 0.047 Uiso 1 1 calc R U . . .
H12B H -0.0492 -0.1499 0.8928 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9020(7) -0.1208(7) 1.05225(15) 0.0344(16) Uani 1 1 d . . . . .
H8 H 0.9963 -0.0898 1.0568 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7031(7) -0.2428(7) 1.07443(15) 0.0352(16) Uani 1 1 d . . . . .
H6 H 0.6596 -0.2922 1.0935 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1171(7) -0.4417(7) 0.95392(16) 0.0383(17) Uani 1 1 d . . . . .
H15A H 0.1361 -0.3798 0.9759 0.046 Uiso 1 1 calc R U . . .
H15B H 0.1509 -0.5368 0.9608 0.046 Uiso 1 1 calc R U . . .
C13 C -0.0966(7) -0.3041(8) 0.93067(18) 0.0432(18) Uani 1 1 d . . . . .
H13A H -0.0883 -0.2384 0.9521 0.052 Uiso 1 1 calc R U . . .
H13B H -0.1974 -0.3120 0.9222 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0421(8) -0.4461(8) 0.94327(18) 0.050(2) Uani 1 1 d . . . . .
H14A H -0.0616 -0.5148 0.9229 0.060 Uiso 1 1 calc R U . . .
H14B H -0.0919 -0.4772 0.9651 0.060 Uiso 1 1 calc R U . . .
O1W O 0.404(3) -0.495(3) 1.0589(6) 0.093(9) Uani 0.25 1 d . . P . .
H1WA H 0.4031 -0.5118 1.0822 0.140 Uiso 0.25 1 d R U P . .
H1WB H 0.3721 -0.5660 1.0466 0.140 Uiso 0.25 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3453(14) . ?
Pd1 S1 2.2476(15) . ?
Pd1 P1 2.2585(14) . ?
Pd1 N1 2.077(5) . ?
S1 C10 1.768(5) . ?
P1 C17 1.835(5) . ?
P1 C29 1.823(6) . ?
P1 C23 1.828(6) . ?
N1 N3 1.380(7) . ?
N1 C1 1.297(7) . ?
N4 H4 0.8800 . ?
N4 C11 1.480(7) . ?
N4 C10 1.348(7) . ?
N3 C10 1.306(7) . ?
N2 H2 0.8800 . ?
N2 C4 1.384(8) . ?
N2 C3 1.353(7) . ?
C22 H22 0.9500 . ?
C22 C17 1.402(8) . ?
C22 C21 1.391(8) . ?
C17 C18 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(9) . ?
C20 C21 1.374(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(8) . ?
C24 C23 1.368(8) . ?
C2 C5 1.458(7) . ?
C2 C1 1.432(8) . ?
C2 C3 1.368(9) . ?
C11 H11 1.0000 . ?
C11 C16 1.521(9) . ?
C11 C12 1.522(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(8) . ?
C33 C34 1.388(8) . ?
C9 H9 0.9500 . ?
C9 C5 1.383(8) . ?
C9 C8 1.394(8) . ?
C29 C34 1.392(7) . ?
C29 C30 1.394(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.401(8) . ?
C5 C4 1.412(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(9) . ?
C27 C26 1.371(9) . ?
C4 C6 1.398(8) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.379(8) . ?
C1 H1 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.378(9) . ?
C18 H18 0.9500 . ?
C28 H28 0.9500 . ?
C28 C23 1.392(8) . ?
C34 H34 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.388(8) . ?
C30 H30 0.9500 . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.535(8) . ?
C26 H26 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.378(9) . ?
C7 C6 1.378(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(8) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.540(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O1W H1WA 0.8506 . ?
O1W H1WB 0.8500 . ?

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
S1 Pd1 Cl1 171.11(5) . . ?
S1 Pd1 P1 93.78(5) . . ?
P1 Pd1 Cl1 89.53(5) . . ?
N1 Pd1 Cl1 93.93(13) . . ?
N1 Pd1 S1 83.31(13) . . ?
N1 Pd1 P1 175.09(14) . . ?
C10 S1 Pd1 96.2(2) . . ?
C17 P1 Pd1 117.47(18) . . ?
C29 P1 Pd1 112.63(18) . . ?
C29 P1 C17 104.1(2) . . ?
C29 P1 C23 104.2(3) . . ?
C23 P1 Pd1 111.29(17) . . ?
C23 P1 C17 106.0(3) . . ?
N3 N1 Pd1 120.3(3) . . ?
C1 N1 Pd1 124.0(4) . . ?
C1 N1 N3 115.7(5) . . ?
C11 N4 H4 118.8 . . ?
C10 N4 H4 118.8 . . ?
C10 N4 C11 122.4(4) . . ?
C10 N3 N1 113.1(4) . . ?
C4 N2 H2 125.1 . . ?
C3 N2 H2 125.1 . . ?
C3 N2 C4 109.7(5) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C17 119.9(5) . . ?
C22 C17 P1 118.3(4) . . ?
C18 C17 P1 121.7(4) . . ?
C18 C17 C22 120.0(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.3(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C1 C2 C5 121.5(5) . . ?
C3 C2 C5 106.3(5) . . ?
C3 C2 C1 132.0(5) . . ?
N4 C11 H11 108.1 . . ?
N4 C11 C16 112.2(5) . . ?
N4 C11 C12 108.8(4) . . ?
C16 C11 H11 108.1 . . ?
C16 C11 C12 111.2(5) . . ?
C12 C11 H11 108.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(5) . . ?
C5 C9 H9 120.5 . . ?
C5 C9 C8 118.9(6) . . ?
C8 C9 H9 120.5 . . ?
C34 C29 P1 120.7(4) . . ?
C34 C29 C30 119.5(5) . . ?
C30 C29 P1 119.7(4) . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C9 C5 C2 135.0(5) . . ?
C9 C5 C4 118.7(5) . . ?
C4 C5 C2 106.3(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(6) . . ?
N2 C4 C5 107.3(5) . . ?
N2 C4 C6 130.2(6) . . ?
C6 C4 C5 122.5(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
N1 C1 C2 128.4(6) . . ?
N1 C1 H1 115.8 . . ?
C2 C1 H1 115.8 . . ?
N4 C10 S1 115.2(4) . . ?
N3 C10 S1 125.4(5) . . ?
N3 C10 N4 119.4(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 H25 120.8 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C23 120.3(6) . . ?
C23 C28 H28 119.8 . . ?
C33 C34 C29 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C24 C23 P1 122.1(4) . . ?
C24 C23 C28 119.6(6) . . ?
C28 C23 P1 118.3(4) . . ?
C32 C31 H31 119.6 . . ?
C32 C31 C30 120.9(5) . . ?
C30 C31 H31 119.6 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
N2 C3 C2 110.4(5) . . ?
N2 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C11 C16 C15 109.8(5) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C27 C26 C25 121.6(6) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C8 C7 H7 119.1 . . ?
C8 C7 C6 121.8(6) . . ?
C6 C7 H7 119.1 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(5) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 H8 119.4 . . ?
C4 C6 H6 121.6 . . ?
C7 C6 C4 116.8(6) . . ?
C7 C6 H6 121.6 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C16 C15 C14 110.3(5) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 111.7(6) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 C15 111.3(6) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl1 0.88 2.76 3.423(5) 133.2 3_657
N2 H2 O1W 0.88 2.06 2.79(3) 139.9 .

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 S1 C10 N4 172.2(4) . . . . ?
Pd1 S1 C10 N3 -10.9(5) . . . . ?
Pd1 P1 C17 C22 -63.9(5) . . . . ?
Pd1 P1 C17 C18 116.4(4) . . . . ?
Pd1 P1 C29 C34 156.3(4) . . . . ?
Pd1 P1 C29 C30 -28.0(5) . . . . ?
Pd1 P1 C23 C24 130.1(4) . . . . ?
Pd1 P1 C23 C28 -47.0(5) . . . . ?
Pd1 N1 N3 C10 7.8(6) . . . . ?
Pd1 N1 C1 C2 178.5(5) . . . . ?
P1 C17 C18 C19 179.8(4) . . . . ?
P1 C29 C34 C33 173.8(5) . . . . ?
P1 C29 C30 C31 -172.9(5) . . . . ?
N1 N3 C10 S1 3.5(7) . . . . ?
N1 N3 C10 N4 -179.8(5) . . . . ?
N4 C11 C16 C15 179.8(5) . . . . ?
N4 C11 C12 C13 -179.5(6) . . . . ?
N3 N1 C1 C2 -2.3(9) . . . . ?
N2 C4 C6 C7 180.0(7) . . . . ?
C22 C17 C18 C19 0.2(8) . . . . ?
C17 P1 C29 C34 28.0(5) . . . . ?
C17 P1 C29 C30 -156.3(5) . . . . ?
C17 P1 C23 C24 -101.0(5) . . . . ?
C17 P1 C23 C28 81.8(5) . . . . ?
C17 C22 C21 C20 0.2(8) . . . . ?
C20 C19 C18 C17 -0.3(8) . . . . ?
C24 C25 C26 C27 -2.3(9) . . . . ?
C2 C5 C4 N2 -1.1(7) . . . . ?
C2 C5 C4 C6 -179.9(6) . . . . ?
C11 N4 C10 S1 -172.1(4) . . . . ?
C11 N4 C10 N3 10.8(8) . . . . ?
C11 C16 C15 C14 57.6(7) . . . . ?
C11 C12 C13 C14 -54.6(8) . . . . ?
C33 C32 C31 C30 0.8(9) . . . . ?
C9 C5 C4 N2 179.5(6) . . . . ?
C9 C5 C4 C6 0.7(9) . . . . ?
C29 P1 C17 C22 61.4(5) . . . . ?
C29 P1 C17 C18 -118.3(5) . . . . ?
C29 P1 C23 C24 8.5(5) . . . . ?
C29 P1 C23 C28 -168.7(4) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C5 C2 C1 N1 178.4(6) . . . . ?
C5 C2 C3 N2 -0.1(7) . . . . ?
C5 C9 C8 C7 -1.5(10) . . . . ?
C5 C4 C6 C7 -1.6(10) . . . . ?
C27 C28 C23 P1 176.0(4) . . . . ?
C27 C28 C23 C24 -1.2(8) . . . . ?
C4 N2 C3 C2 -0.6(8) . . . . ?
C21 C22 C17 P1 -179.8(4) . . . . ?
C21 C22 C17 C18 -0.1(8) . . . . ?
C21 C20 C19 C18 0.4(8) . . . . ?
C32 C33 C34 C29 0.4(9) . . . . ?
C32 C31 C30 C29 -2.3(10) . . . . ?
C1 N1 N3 C10 -171.5(5) . . . . ?
C1 C2 C5 C9 -5.3(11) . . . . ?
C1 C2 C5 C4 175.4(6) . . . . ?
C1 C2 C3 N2 -173.9(7) . . . . ?
C10 N4 C11 C16 -84.8(7) . . . . ?
C10 N4 C11 C12 151.7(6) . . . . ?
C25 C24 C23 P1 -176.5(4) . . . . ?
C25 C24 C23 C28 0.6(8) . . . . ?
C28 C27 C26 C25 1.7(9) . . . . ?
C34 C33 C32 C31 0.2(9) . . . . ?
C34 C29 C30 C31 2.8(9) . . . . ?
C23 P1 C17 C22 170.9(4) . . . . ?
C23 P1 C17 C18 -8.7(5) . . . . ?
C23 P1 C29 C34 -82.9(5) . . . . ?
C23 P1 C29 C30 92.8(5) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C30 C29 C34 C33 -1.9(9) . . . . ?
C3 N2 C4 C5 1.1(7) . . . . ?
C3 N2 C4 C6 179.7(7) . . . . ?
C3 C2 C5 C9 -180.0(7) . . . . ?
C3 C2 C5 C4 0.8(7) . . . . ?
C3 C2 C1 N1 -8.6(12) . . . . ?
C16 C11 C12 C13 56.4(7) . . . . ?
C16 C15 C14 C13 -56.4(7) . . . . ?
C26 C27 C28 C23 0.1(9) . . . . ?
C12 C11 C16 C15 -58.1(6) . . . . ?
C12 C13 C14 C15 54.7(7) . . . . ?
C8 C9 C5 C2 -178.4(7) . . . . ?
C8 C9 C5 C4 0.8(9) . . . . ?
C8 C7 C6 C4 0.9(10) . . . . ?
C6 C7 C8 C9 0.6(10) . . . . ?

