# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1838667'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H44 N8 Pd2 S2'
_chemical_formula_sum            'C46 H44 N8 Pd2 S2'
_chemical_formula_weight         985.81

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0567(6)
_cell_length_b                   16.0971(7)
_cell_length_c                   18.9179(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4280.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4371
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.47

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.981
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.7987
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            19693
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4371
_reflns_number_gt                3655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+5.6208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4371
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.012

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
N1 N 0.8525(2) 0.2035(2) 0.60976(18) 0.0494(8) Uani 1 1 d . . . . .
N2 N 0.8393(3) 0.3079(2) 0.6932(2) 0.0737(12) Uani 1 1 d . . . . .
H2 H 0.871543 0.339646 0.665567 0.088 Uiso 1 1 calc R U . . .
N3 N 0.7844(3) 0.1758(2) 0.71860(19) 0.0620(10) Uani 1 1 d . . . . .
H3 H 0.796342 0.181803 0.762887 0.074 Uiso 1 1 calc R U . . .
N4 N 0.9886(3) 0.0938(2) 0.5274(2) 0.0543(8) Uani 1 1 d . . . . .
C1 C 0.8266(3) 0.2281(3) 0.6716(2) 0.0528(10) Uani 1 1 d . . . . .
C2 C 0.8818(3) 0.2623(2) 0.5581(2) 0.0488(9) Uani 1 1 d . . . . .
C3 C 0.9735(3) 0.2947(3) 0.5590(3) 0.0650(12) Uani 1 1 d . . . . .
H3A H 1.016533 0.278267 0.593668 0.078 Uiso 1 1 calc R U . . .
C4 C 1.0002(4) 0.3518(3) 0.5079(3) 0.0812(16) Uani 1 1 d . . . . .
H4 H 1.061105 0.374360 0.508325 0.097 Uiso 1 1 calc R U . . .
C5 C 0.9377(6) 0.3744(4) 0.4577(4) 0.098(2) Uani 1 1 d . . . . .
H5 H 0.955743 0.413559 0.424173 0.118 Uiso 1 1 calc R U . . .
C6 C 0.8487(5) 0.3413(4) 0.4548(4) 0.0947(19) Uani 1 1 d . . . . .
H6 H 0.807302 0.356636 0.418693 0.114 Uiso 1 1 calc R U . . .
C7 C 0.8195(4) 0.2841(3) 0.5060(3) 0.0651(12) Uani 1 1 d . . . . .
C8 C 0.7232(4) 0.2470(4) 0.5043(4) 0.104(2) Uani 1 1 d . . . . .
H8A H 0.728466 0.187514 0.503203 0.156 Uiso 1 1 calc R U . . .
H8B H 0.690087 0.265761 0.462943 0.156 Uiso 1 1 calc R U . . .
H8C H 0.688655 0.263487 0.545781 0.156 Uiso 1 1 calc R U . . .
C9 C 0.8047(3) 0.3446(3) 0.7570(2) 0.0568(11) Uani 1 1 d . . . . .
C10 C 0.7203(4) 0.3859(4) 0.7573(3) 0.0837(15) Uani 1 1 d . . . . .
H10 H 0.682283 0.386357 0.717046 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6910(6) 0.4273(4) 0.8176(5) 0.109(2) Uani 1 1 d . . . . .
H11 H 0.633464 0.455831 0.817931 0.131 Uiso 1 1 calc R U . . .
C12 C 0.7458(6) 0.4262(4) 0.8754(4) 0.104(2) Uani 1 1 d . . . . .
H12 H 0.725600 0.453416 0.916112 0.124 Uiso 1 1 calc R U . . .
C13 C 0.8286(6) 0.3867(5) 0.8755(3) 0.0971(19) Uani 1 1 d . . . . .
H13 H 0.865694 0.387077 0.916161 0.116 Uiso 1 1 calc R U . . .
C14 C 0.8611(4) 0.3447(4) 0.8158(3) 0.0736(14) Uani 1 1 d . . . . .
C15 C 0.9564(5) 0.3012(6) 0.8166(4) 0.132(3) Uani 1 1 d . . . . .
H15A H 0.951889 0.250115 0.790581 0.198 Uiso 1 1 calc R U . . .
H15B H 0.974427 0.289533 0.864483 0.198 Uiso 1 1 calc R U . . .
H15C H 1.003398 0.336332 0.795073 0.198 Uiso 1 1 calc R U . . .
C16 C 0.7207(3) 0.1113(2) 0.6970(2) 0.0510(9) Uani 1 1 d . . . . .
C17 C 0.7379(3) 0.0653(2) 0.6355(2) 0.0489(9) Uani 1 1 d . . . . .
C18 C 0.6665(3) 0.0108(2) 0.6143(3) 0.0555(10) Uani 1 1 d . . . . .
H18 H 0.673333 -0.018328 0.572159 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5857(3) -0.0008(3) 0.6545(3) 0.0622(12) Uani 1 1 d . . . . .
H19 H 0.538925 -0.037266 0.638863 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5735(3) 0.0403(3) 0.7167(3) 0.0649(12) Uani 1 1 d . . . . .
H20 H 0.519850 0.029741 0.744021 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6403(3) 0.0981(3) 0.7397(3) 0.0579(11) Uani 1 1 d . . . . .
C22 C 0.6242(4) 0.1450(4) 0.8066(3) 0.0903(18) Uani 1 1 d . . . . .
H22A H 0.617114 0.202983 0.796125 0.135 Uiso 1 1 calc R U . . .
H22B H 0.677518 0.137173 0.837560 0.135 Uiso 1 1 calc R U . . .
H22C H 0.567469 0.124876 0.829128 0.135 Uiso 1 1 calc R U . . .
C23 C 0.9491(3) -0.0805(2) 0.5093(2) 0.0513(10) Uani 1 1 d . . . . .
Pd1 Pd 0.85979(2) 0.07979(2) 0.58355(2) 0.04714(12) Uani 1 1 d . . . . .
S1 S 0.85771(9) -0.06248(7) 0.56280(9) 0.0728(4) Uani 1 1 d . . . . .


_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
N1 C1 1.287(5) . ?
N1 C2 1.421(5) . ?
N1 Pd1 2.055(3) . ?
N2 C1 1.360(5) . ?
N2 C9 1.429(5) . ?
N2 H2 0.8600 . ?
N3 C1 1.360(5) . ?
N3 C16 1.430(5) . ?
N3 H3 0.8600 . ?
N4 C23 1.138(5) 5_756 ?
N4 Pd1 2.112(4) . ?
C2 C7 1.366(7) . ?
C2 C3 1.391(6) . ?
C3 C4 1.386(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.343(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.480(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.361(7) . ?
C9 C14 1.366(7) . ?
C10 C11 1.384(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.339(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.325(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.512(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.400(6) . ?
C16 C21 1.406(6) . ?
C17 C18 1.392(6) . ?
C17 Pd1 1.989(4) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.490(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 S1 1.660(4) . ?
Pd1 S1 2.3237(12) . ?

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 C2 120.2(3) . . ?
C1 N1 Pd1 122.1(3) . . ?
C2 N1 Pd1 117.7(2) . . ?
C1 N2 C9 126.8(4) . . ?
C1 N2 H2 116.6 . . ?
C9 N2 H2 116.6 . . ?
C1 N3 C16 122.3(4) . . ?
C1 N3 H3 118.8 . . ?
C16 N3 H3 118.8 . . ?
C23 N4 Pd1 161.2(3) 5_756 . ?
N1 C1 N2 121.7(4) . . ?
N1 C1 N3 121.8(4) . . ?
N2 C1 N3 116.4(4) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 N1 118.8(4) . . ?
C3 C2 N1 120.7(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 118.8(5) . . ?
C2 C7 C8 119.9(5) . . ?
C6 C7 C8 121.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.1(5) . . ?
C10 C9 N2 120.2(5) . . ?
C14 C9 N2 119.4(5) . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 118.1(6) . . ?
C9 C14 C15 121.4(5) . . ?
C13 C14 C15 120.5(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.4(4) . . ?
C17 C16 N3 120.9(4) . . ?
C21 C16 N3 116.6(4) . . ?
C18 C17 C16 116.6(4) . . ?
C18 C17 Pd1 123.6(3) . . ?
C16 C17 Pd1 119.8(3) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 117.6(4) . . ?
C20 C21 C22 120.1(4) . . ?
C16 C21 C22 122.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 S1 179.2(4) 5_756 . ?
C17 Pd1 N1 87.22(14) . . ?
C17 Pd1 N4 179.19(15) . . ?
N1 Pd1 N4 93.47(12) . . ?
C17 Pd1 S1 87.53(11) . . ?
N1 Pd1 S1 174.44(9) . . ?
N4 Pd1 S1 91.79(9) . . ?
C23 S1 Pd1 105.40(12) . . ?

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
C2 N1 C1 N2 -9.7(7) . . . . ?
Pd1 N1 C1 N2 167.0(4) . . . . ?
C2 N1 C1 N3 169.7(4) . . . . ?
Pd1 N1 C1 N3 -13.6(6) . . . . ?
C9 N2 C1 N1 172.7(5) . . . . ?
C9 N2 C1 N3 -6.7(8) . . . . ?
C16 N3 C1 N1 -34.9(7) . . . . ?
C16 N3 C1 N2 144.5(4) . . . . ?
C1 N1 C2 C7 -101.8(5) . . . . ?
Pd1 N1 C2 C7 81.4(4) . . . . ?
C1 N1 C2 C3 80.6(5) . . . . ?
Pd1 N1 C2 C3 -96.3(4) . . . . ?
C7 C2 C3 C4 2.2(7) . . . . ?
N1 C2 C3 C4 179.8(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C4 C5 C6 C7 1.9(10) . . . . ?
C3 C2 C7 C6 -1.7(7) . . . . ?
N1 C2 C7 C6 -179.3(5) . . . . ?
C3 C2 C7 C8 177.9(5) . . . . ?
N1 C2 C7 C8 0.3(7) . . . . ?
C5 C6 C7 C2 -0.4(9) . . . . ?
C5 C6 C7 C8 -180.0(6) . . . . ?
C1 N2 C9 C10 -93.9(7) . . . . ?
C1 N2 C9 C14 92.3(6) . . . . ?
C14 C9 C10 C11 -0.7(8) . . . . ?
N2 C9 C10 C11 -174.5(5) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C10 C11 C12 C13 0.9(12) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
N2 C9 C14 C13 174.9(5) . . . . ?
C10 C9 C14 C15 -178.4(6) . . . . ?
N2 C9 C14 C15 -4.6(8) . . . . ?
C12 C13 C14 C9 -0.5(10) . . . . ?
C12 C13 C14 C15 179.0(7) . . . . ?
C1 N3 C16 C17 38.7(6) . . . . ?
C1 N3 C16 C21 -140.2(4) . . . . ?
C21 C16 C17 C18 6.3(6) . . . . ?
N3 C16 C17 C18 -172.6(4) . . . . ?
C21 C16 C17 Pd1 -173.7(3) . . . . ?
N3 C16 C17 Pd1 7.5(5) . . . . ?
C16 C17 C18 C19 -4.0(6) . . . . ?
Pd1 C17 C18 C19 176.0(3) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 2.9(7) . . . . ?
C19 C20 C21 C16 -0.7(7) . . . . ?
C19 C20 C21 C22 177.7(5) . . . . ?
C17 C16 C21 C20 -4.0(7) . . . . ?
N3 C16 C21 C20 174.9(4) . . . . ?
C17 C16 C21 C22 177.6(5) . . . . ?
N3 C16 C21 C22 -3.5(7) . . . . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1838668'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 N8 Pd2 S2'
_chemical_formula_sum            'C52 H56 N8 Pd2 S2'
_chemical_formula_weight         1069.96

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.6247(5)
_cell_length_b                   14.8522(5)
_cell_length_c                   14.4971(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.424(4)
_cell_angle_gamma                90
_cell_volume                     2502.20(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5119
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregualr
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            19401
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5119
_reflns_number_gt                4063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+1.6509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5119
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 0.16876(3) 0.50656(2) 0.36238(3) 0.05360(13) Uani 1 1 d . . . . .
S1 S 0.04863(12) 0.38182(8) 0.37891(10) 0.0656(3) Uani 1 1 d . . . . .
N1 N 0.2892(3) 0.6065(3) 0.3497(3) 0.0632(11) Uani 1 1 d . . . . .
N2 N 0.4811(4) 0.6501(3) 0.3411(4) 0.0958(18) Uani 1 1 d . . . . .
H2 H 0.465762 0.697575 0.372341 0.115 Uiso 1 1 calc R U . . .
N3 N 0.4250(4) 0.5122(3) 0.2852(4) 0.0840(16) Uani 1 1 d . . . . .
H3 H 0.495544 0.495245 0.291508 0.101 Uiso 1 1 calc R U . . .
N4 N 0.0903(4) 0.5728(3) 0.4727(3) 0.0638(11) Uani 1 1 d . . . . .
C1 C 0.3956(5) 0.5898(4) 0.3262(4) 0.0734(15) Uani 1 1 d . . . . .
C2 C 0.2630(4) 0.6942(3) 0.3843(4) 0.0674(14) Uani 1 1 d . . . . .
C3 C 0.2848(5) 0.7155(4) 0.4763(5) 0.0813(17) Uani 1 1 d . . . . .
C4 C 0.2533(6) 0.8023(5) 0.5042(5) 0.093(2) Uani 1 1 d . . . . .
H4 H 0.269538 0.818708 0.565092 0.111 Uiso 1 1 calc R U . . .
C5 C 0.2014(6) 0.8631(5) 0.4490(8) 0.103(3) Uani 1 1 d . . . . .
C6 C 0.1827(5) 0.8403(4) 0.3573(6) 0.095(2) Uani 1 1 d . . . . .
H6 H 0.149326 0.882178 0.317114 0.114 Uiso 1 1 calc R U . . .
C7 C 0.2129(5) 0.7564(4) 0.3243(5) 0.0771(16) Uani 1 1 d . . . . .
C8 C 0.3386(10) 0.6500(7) 0.5379(8) 0.094(3) Uiso 0.62 1 d . . P . .
C8' C 0.2022(16) 0.7421(12) 0.2377(14) 0.094(5) Uiso 0.38 1 d . . P . .
C9 C 0.1681(8) 0.9541(5) 0.4845(8) 0.156(4) Uani 1 1 d . . . . .
H9A H 0.085875 0.960139 0.481268 0.234 Uiso 1 1 calc R U . . .
H9B H 0.202456 0.999956 0.447589 0.234 Uiso 1 1 calc R U . . .
H9C H 0.194611 0.960261 0.547434 0.234 Uiso 1 1 calc R U . . .
C10 C 0.5958(5) 0.6401(4) 0.3082(5) 0.0771(16) Uani 1 1 d . . . . .
C11 C 0.6769(6) 0.5934(5) 0.3626(5) 0.097(2) Uani 1 1 d . . . . .
C12 C 0.7883(6) 0.5852(5) 0.3301(6) 0.102(2) Uani 1 1 d . . . . .
H12 H 0.841772 0.551475 0.364038 0.122 Uiso 1 1 calc R U . . .
C13 C 0.8212(5) 0.6248(4) 0.2506(5) 0.0811(17) Uani 1 1 d . . . . .
C14 C 0.7396(5) 0.6724(5) 0.1995(4) 0.0859(18) Uani 1 1 d . . . . .
H14 H 0.761004 0.699963 0.144924 0.103 Uiso 1 1 calc R U . . .
C15 C 0.6282(5) 0.6799(4) 0.2271(5) 0.0810(17) Uani 1 1 d . . . . .
C16 C 0.5420(10) 0.7290(7) 0.1714(8) 0.116(3) Uiso 0.74 1 d . . P . .
C16' C 0.640(3) 0.560(2) 0.445(2) 0.108(9) Uiso 0.26 1 d . . P . .
C17 C 0.9449(5) 0.6219(6) 0.2210(6) 0.125(3) Uani 1 1 d . . . . .
H17A H 0.995095 0.629083 0.274108 0.188 Uiso 1 1 calc R U . . .
H17B H 0.958255 0.669629 0.178002 0.188 Uiso 1 1 calc R U . . .
H17C H 0.959907 0.565000 0.192243 0.188 Uiso 1 1 calc R U . . .
C18 C 0.3498(5) 0.4556(3) 0.2325(4) 0.0665(14) Uani 1 1 d . . . . .
C19 C 0.2354(4) 0.4453(3) 0.2532(3) 0.0562(11) Uani 1 1 d . . . . .
C20 C 0.1673(5) 0.3927(3) 0.1931(3) 0.0600(12) Uani 1 1 d . . . . .
H20 H 0.089101 0.387368 0.204192 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2111(5) 0.3488(3) 0.1189(4) 0.0682(14) Uani 1 1 d . . . . .
C22 C 0.3261(6) 0.3582(4) 0.1011(4) 0.0760(16) Uani 1 1 d . . . . .
H22 H 0.356330 0.327933 0.051058 0.091 Uiso 1 1 calc R U . . .
C23 C 0.3980(5) 0.4113(4) 0.1556(5) 0.0840(18) Uani 1 1 d . . . . .
C24 C 0.1324(6) 0.2954(5) 0.0561(5) 0.099(2) Uani 1 1 d . . . . .
H24A H 0.090148 0.335641 0.015992 0.149 Uiso 1 1 calc R U . . .
H24B H 0.079689 0.261482 0.092276 0.149 Uiso 1 1 calc R U . . .
H24C H 0.177132 0.254988 0.019734 0.149 Uiso 1 1 calc R U . . .
C25 C 0.5226(6) 0.4216(6) 0.1350(7) 0.133(3) Uani 1 1 d . . . . .
H25A H 0.544842 0.375529 0.092596 0.200 Uiso 1 1 calc R U . . .
H25B H 0.567634 0.416158 0.191169 0.200 Uiso 1 1 calc R U . . .
H25C H 0.535365 0.479694 0.108139 0.200 Uiso 1 1 calc R U . . .
C26 C -0.0322(4) 0.4080(3) 0.4674(4) 0.0534(11) Uani 1 1 d . . . . .


_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 C19 1.999(5) . ?
Pd1 N1 2.052(4) . ?
Pd1 N4 2.105(4) . ?
Pd1 S1 2.3359(12) . ?
S1 C26 1.655(5) . ?
N1 C1 1.315(6) . ?
N1 C2 1.431(6) . ?
N2 C1 1.350(7) . ?
N2 C10 1.435(7) . ?
N2 H2 0.8600 . ?
N3 C1 1.345(7) . ?
N3 C18 1.422(7) . ?
N3 H3 0.8600 . ?
N4 C26 1.149(6) 3_566 ?
C2 C3 1.387(8) . ?
C2 C7 1.388(8) . ?
C3 C4 1.403(9) . ?
C3 C8 1.451(12) . ?
C4 C5 1.341(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(10) . ?
C5 C9 1.500(9) . ?
C6 C7 1.383(9) . ?
C6 H6 0.9300 . ?
C7 C8' 1.276(19) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.376(8) . ?
C10 C11 1.398(9) . ?
C11 C16' 1.36(3) . ?
C11 C12 1.393(9) . ?
C12 C13 1.358(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(8) . ?
C13 C17 1.511(8) . ?
C14 C15 1.370(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.465(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.379(7) . ?
C18 C23 1.421(8) . ?
C19 C20 1.400(7) . ?
C20 C21 1.367(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 C24 1.502(8) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C23 C25 1.493(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Pd1 N1 88.85(18) . . ?
C19 Pd1 N4 176.77(19) . . ?
N1 Pd1 N4 92.26(15) . . ?
C19 Pd1 S1 87.97(14) . . ?
N1 Pd1 S1 173.68(12) . . ?
N4 Pd1 S1 91.21(11) . . ?
C26 S1 Pd1 104.24(16) . . ?
C1 N1 C2 118.2(4) . . ?
C1 N1 Pd1 122.4(3) . . ?
C2 N1 Pd1 118.4(3) . . ?
C1 N2 C10 124.4(5) . . ?
C1 N2 H2 117.8 . . ?
C10 N2 H2 117.8 . . ?
C1 N3 C18 125.8(5) . . ?
C1 N3 H3 117.1 . . ?
C18 N3 H3 117.1 . . ?
C26 N4 Pd1 164.6(4) 3_566 . ?
N1 C1 N3 121.8(5) . . ?
N1 C1 N2 121.8(5) . . ?
N3 C1 N2 116.4(5) . . ?
C3 C2 C7 121.0(5) . . ?
C3 C2 N1 120.6(5) . . ?
C7 C2 N1 118.4(5) . . ?
C2 C3 C4 116.4(7) . . ?
C2 C3 C8 120.3(7) . . ?
C4 C3 C8 123.3(7) . . ?
C5 C4 C3 124.3(7) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 C9 121.2(9) . . ?
C6 C5 C9 121.0(9) . . ?
C7 C6 C5 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8' C7 C6 118.1(11) . . ?
C8' C7 C2 122.4(10) . . ?
C6 C7 C2 119.3(7) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.0(5) . . ?
C15 C10 N2 121.0(6) . . ?
C11 C10 N2 118.9(6) . . ?
C16' C11 C12 125.1(15) . . ?
C16' C11 C10 116.8(14) . . ?
C12 C11 C10 118.2(6) . . ?
C13 C12 C11 122.2(6) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 118.2(6) . . ?
C12 C13 C17 121.2(6) . . ?
C14 C13 C17 120.5(6) . . ?
C15 C14 C13 121.7(6) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 119.7(6) . . ?
C14 C15 C16 121.2(7) . . ?
C10 C15 C16 119.1(7) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.4(5) . . ?
C19 C18 N3 122.2(5) . . ?
C23 C18 N3 116.4(5) . . ?
C18 C19 C20 117.4(5) . . ?
C18 C19 Pd1 121.1(4) . . ?
C20 C19 Pd1 121.5(4) . . ?
C21 C20 C19 122.6(5) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 C24 119.7(5) . . ?
C22 C21 C24 121.3(5) . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 117.8(5) . . ?
C22 C23 C25 121.3(6) . . ?
C18 C23 C25 120.9(6) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 S1 178.2(5) 3_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
C2 N1 C1 N3 -173.8(6) . . . . ?
Pd1 N1 C1 N3 18.3(8) . . . . ?
C2 N1 C1 N2 5.6(9) . . . . ?
Pd1 N1 C1 N2 -162.3(5) . . . . ?
C18 N3 C1 N1 24.6(10) . . . . ?
C18 N3 C1 N2 -154.8(6) . . . . ?
C10 N2 C1 N1 -173.0(6) . . . . ?
C10 N2 C1 N3 6.5(10) . . . . ?
C1 N1 C2 C3 -82.5(7) . . . . ?
Pd1 N1 C2 C3 85.9(5) . . . . ?
C1 N1 C2 C7 99.0(6) . . . . ?
Pd1 N1 C2 C7 -92.6(5) . . . . ?
C7 C2 C3 C4 0.1(8) . . . . ?
N1 C2 C3 C4 -178.4(5) . . . . ?
C7 C2 C3 C8 -179.2(7) . . . . ?
N1 C2 C3 C8 2.3(9) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C8 C3 C4 C5 -178.6(8) . . . . ?
C3 C4 C5 C6 -3.3(10) . . . . ?
C3 C4 C5 C9 178.7(6) . . . . ?
C4 C5 C6 C7 2.2(9) . . . . ?
C9 C5 C6 C7 -179.7(6) . . . . ?
C5 C6 C7 C8' -174.4(11) . . . . ?
C5 C6 C7 C2 -0.2(9) . . . . ?
C3 C2 C7 C8' 172.9(11) . . . . ?
N1 C2 C7 C8' -8.6(13) . . . . ?
C3 C2 C7 C6 -1.0(8) . . . . ?
N1 C2 C7 C6 177.5(5) . . . . ?
C1 N2 C10 C15 95.9(8) . . . . ?
C1 N2 C10 C11 -87.8(8) . . . . ?
C15 C10 C11 C16' 176.2(15) . . . . ?
N2 C10 C11 C16' -0.1(16) . . . . ?
C15 C10 C11 C12 -3.0(10) . . . . ?
N2 C10 C11 C12 -179.3(6) . . . . ?
C16' C11 C12 C13 -175.5(16) . . . . ?
C10 C11 C12 C13 3.6(11) . . . . ?
C11 C12 C13 C14 -2.0(11) . . . . ?
C11 C12 C13 C17 174.5(7) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C17 C13 C14 C15 -176.7(7) . . . . ?
C13 C14 C15 C10 0.7(10) . . . . ?
C13 C14 C15 C16 -178.8(7) . . . . ?
C11 C10 C15 C14 0.9(10) . . . . ?
N2 C10 C15 C14 177.2(6) . . . . ?
C11 C10 C15 C16 -179.5(7) . . . . ?
N2 C10 C15 C16 -3.3(10) . . . . ?
C1 N3 C18 C19 -34.1(9) . . . . ?
C1 N3 C18 C23 144.5(6) . . . . ?
C23 C18 C19 C20 -2.8(8) . . . . ?
N3 C18 C19 C20 175.8(5) . . . . ?
C23 C18 C19 Pd1 179.3(4) . . . . ?
N3 C18 C19 Pd1 -2.1(7) . . . . ?
C18 C19 C20 C21 3.2(7) . . . . ?
Pd1 C19 C20 C21 -178.9(4) . . . . ?
C19 C20 C21 C22 -1.5(8) . . . . ?
C19 C20 C21 C24 -178.5(5) . . . . ?
C20 C21 C22 C23 -0.7(9) . . . . ?
C24 C21 C22 C23 176.3(6) . . . . ?
C21 C22 C23 C18 1.0(9) . . . . ?
C21 C22 C23 C25 -179.4(7) . . . . ?
C19 C18 C23 C22 0.8(9) . . . . ?
N3 C18 C23 C22 -177.9(5) . . . . ?
C19 C18 C23 C25 -178.8(6) . . . . ?
N3 C18 C23 C25 2.6(9) . . . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1838678'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H40 N4 O3 P2 Pd S'
_chemical_formula_sum            'C29 H40 N4 O3 P2 Pd S'
_chemical_formula_weight         693.05

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3614(3)
_cell_length_b                   13.7572(3)
_cell_length_c                   41.7197(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6520.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6661
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7916
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            92009
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6661
_reflns_number_gt                5814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+11.6612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6661
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.00184(2) 0.48485(2) 0.17962(2) 0.03523(9) Uani 1 1 d . . . . .
P1 P -0.02482(9) 0.64913(7) 0.16854(2) 0.0405(2) Uani 1 1 d . . . . .
P2 P 0.01284(9) 0.32133(7) 0.19164(2) 0.0401(2) Uani 1 1 d . . . . .
S1 S 0.38283(10) 0.51282(10) 0.23046(3) 0.0637(3) Uani 1 1 d . . . . .
O1 O -0.2916(2) 0.4554(2) 0.08146(6) 0.0447(6) Uani 1 1 d . . . . .
O2 O 0.1147(2) 0.51534(19) 0.03047(6) 0.0478(6) Uani 1 1 d . . . . .
O3 O -0.3145(2) 0.2302(2) 0.06095(8) 0.0589(8) Uani 1 1 d . . . . .
N1 N -0.0715(2) 0.4481(2) 0.10769(7) 0.0338(6) Uani 1 1 d . . . . .
H1 H -0.026524 0.498169 0.109333 0.041 Uiso 1 1 calc R U . . .
N2 N 0.0696(3) 0.3769(2) 0.07412(7) 0.0394(7) Uani 1 1 d . . . . .
N3 N -0.1155(3) 0.3077(2) 0.07844(7) 0.0347(7) Uani 1 1 d . . . . .
H3 H -0.173814 0.300713 0.091381 0.042 Uiso 1 1 calc R U . . .
N4 N 0.1643(3) 0.5149(3) 0.20036(9) 0.0565(9) Uani 1 1 d . . . . .
C1 C -0.0341(3) 0.3778(2) 0.08603(8) 0.0311(7) Uani 1 1 d . . . . .
C2 C -0.1735(3) 0.4494(2) 0.12757(8) 0.0299(7) Uani 1 1 d . . . . .
C3 C -0.1583(3) 0.4600(2) 0.16062(8) 0.0321(7) Uani 1 1 d . . . . .
C4 C -0.2582(4) 0.4679(3) 0.17992(9) 0.0425(9) Uani 1 1 d . . . . .
H4 H -0.249748 0.473276 0.202019 0.051 Uiso 1 1 calc R U . . .
C5 C -0.3693(3) 0.4679(3) 0.16661(10) 0.0474(10) Uani 1 1 d . . . . .
H5 H -0.434976 0.471635 0.179865 0.057 Uiso 1 1 calc R U . . .
C6 C -0.3841(3) 0.4625(3) 0.13379(10) 0.0420(9) Uani 1 1 d . . . . .
H6 H -0.459205 0.463731 0.124933 0.050 Uiso 1 1 calc R U . . .
C7 C -0.2869(3) 0.4554(2) 0.11437(8) 0.0342(8) Uani 1 1 d . . . . .
C8 C -0.4045(4) 0.4679(4) 0.06704(11) 0.0609(12) Uani 1 1 d . . . . .
H8A H -0.396593 0.466622 0.044138 0.091 Uiso 1 1 calc R U . . .
H8B H -0.455720 0.416206 0.073741 0.091 Uiso 1 1 calc R U . . .
H8C H -0.437151 0.529121 0.073554 0.091 Uiso 1 1 calc R U . . .
C9 C 0.1503(3) 0.4513(3) 0.08170(9) 0.0382(8) Uani 1 1 d . . . . .
C10 C 0.2106(4) 0.4539(3) 0.11037(10) 0.0529(11) Uani 1 1 d . . . . .
H10 H 0.194764 0.407004 0.125824 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2950(4) 0.5253(4) 0.11681(12) 0.0657(14) Uani 1 1 d . . . . .
H11 H 0.334200 0.526358 0.136370 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3188(4) 0.5933(4) 0.09388(12) 0.0670(14) Uani 1 1 d . . . . .
H12 H 0.375431 0.640676 0.097852 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2602(4) 0.5929(3) 0.06490(11) 0.0552(11) Uani 1 1 d . . . . .
H13 H 0.276888 0.640194 0.049634 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1764(3) 0.5223(3) 0.05847(9) 0.0407(8) Uani 1 1 d . . . . .
C15 C 0.1453(4) 0.5798(3) 0.00511(11) 0.0599(12) Uani 1 1 d . . . . .
H15A H 0.095679 0.567425 -0.013066 0.090 Uiso 1 1 calc R U . . .
H15B H 0.134798 0.645735 0.012068 0.090 Uiso 1 1 calc R U . . .
H15C H 0.226059 0.569674 -0.000787 0.090 Uiso 1 1 calc R U . . .
C16 C -0.1125(3) 0.2463(2) 0.05150(8) 0.0327(7) Uani 1 1 d . . . . .
C17 C -0.0128(3) 0.2227(3) 0.03383(9) 0.0395(8) Uani 1 1 d . . . . .
H17 H 0.060175 0.246655 0.040104 0.047 Uiso 1 1 calc R U . . .
C18 C -0.0211(4) 0.1643(3) 0.00707(10) 0.0562(11) Uani 1 1 d . . . . .
H18 H 0.046649 0.148160 -0.004272 0.067 Uiso 1 1 calc R U . . .
C19 C -0.1268(5) 0.1301(3) -0.00285(11) 0.0637(13) Uani 1 1 d . . . . .
H19 H -0.131545 0.092734 -0.021384 0.076 Uiso 1 1 calc R U . . .
C20 C -0.2277(4) 0.1503(3) 0.01439(10) 0.0553(11) Uani 1 1 d . . . . .
H20 H -0.299956 0.126229 0.007605 0.066 Uiso 1 1 calc R U . . .
C21 C -0.2206(3) 0.2066(3) 0.04176(9) 0.0406(9) Uani 1 1 d . . . . .
C22 C -0.4192(4) 0.1749(4) 0.05719(12) 0.0670(13) Uani 1 1 d . . . . .
H22A H -0.477963 0.198175 0.071826 0.100 Uiso 1 1 calc R U . . .
H22B H -0.447375 0.181349 0.035607 0.100 Uiso 1 1 calc R U . . .
H22C H -0.402903 0.107721 0.061604 0.100 Uiso 1 1 calc R U . . .
C23 C 0.0936(5) 0.7069(4) 0.14670(14) 0.0788(16) Uani 1 1 d . . . . .
H23A H 0.102601 0.676055 0.126202 0.118 Uiso 1 1 calc R U . . .
H23B H 0.075659 0.774468 0.143666 0.118 Uiso 1 1 calc R U . . .
H23C H 0.165513 0.700851 0.158630 0.118 Uiso 1 1 calc R U . . .
C24 C -0.1552(4) 0.6885(3) 0.14736(11) 0.0590(12) Uani 1 1 d . . . . .
H24A H -0.158818 0.656748 0.126899 0.088 Uiso 1 1 calc R U . . .
H24B H -0.223786 0.672112 0.159660 0.088 Uiso 1 1 calc R U . . .
H24C H -0.152199 0.757633 0.144277 0.088 Uiso 1 1 calc R U . . .
C25 C -0.0306(6) 0.7144(4) 0.20604(11) 0.088(2) Uani 1 1 d . . . . .
H25A H 0.036453 0.697408 0.218875 0.132 Uiso 1 1 calc R U . . .
H25B H -0.029817 0.783076 0.201897 0.132 Uiso 1 1 calc R U . . .
H25C H -0.101405 0.697554 0.217280 0.132 Uiso 1 1 calc R U . . .
C26 C 0.2547(4) 0.5149(3) 0.21272(9) 0.0443(9) Uani 1 1 d . . . . .
C27 C 0.0150(5) 0.2397(3) 0.15772(11) 0.0694(14) Uani 1 1 d . . . . .
H27A H 0.076273 0.258895 0.143191 0.104 Uiso 1 1 calc R U . . .
H27B H 0.029523 0.174600 0.165037 0.104 Uiso 1 1 calc R U . . .
H27C H -0.059519 0.242137 0.146926 0.104 Uiso 1 1 calc R U . . .
C28 C -0.1057(4) 0.2748(3) 0.21600(11) 0.0596(12) Uani 1 1 d . . . . .
H28A H -0.113755 0.314148 0.234881 0.089 Uiso 1 1 calc R U . . .
H28B H -0.177740 0.276549 0.203984 0.089 Uiso 1 1 calc R U . . .
H28C H -0.088698 0.209011 0.222095 0.089 Uiso 1 1 calc R U . . .
C29 C 0.1438(4) 0.2899(3) 0.21415(13) 0.0724(15) Uani 1 1 d . . . . .
H29A H 0.149158 0.330542 0.232800 0.109 Uiso 1 1 calc R U . . .
H29B H 0.139537 0.223028 0.220627 0.109 Uiso 1 1 calc R U . . .
H29C H 0.212039 0.299470 0.200961 0.109 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C3 2.014(3) . ?
Pd1 N4 2.080(4) . ?
Pd1 P2 2.3081(10) . ?
Pd1 P1 2.3266(10) . ?
P1 C25 1.805(4) . ?
P1 C24 1.808(4) . ?
P1 C23 1.809(5) . ?
P2 C27 1.807(4) . ?
P2 C28 1.805(4) . ?
P2 C29 1.812(4) . ?
S1 C26 1.634(4) . ?
O1 C7 1.374(4) . ?
O1 C8 1.427(4) . ?
O2 C14 1.365(5) . ?
O2 C15 1.424(5) . ?
O3 C21 1.373(5) . ?
O3 C22 1.420(5) . ?
N1 C1 1.390(4) . ?
N1 C2 1.426(4) . ?
N1 H1 0.8600 . ?
N2 C1 1.278(4) . ?
N2 C9 1.410(4) . ?
N3 C1 1.373(4) . ?
N3 C16 1.407(4) . ?
N3 H3 0.8600 . ?
N4 C26 1.149(5) . ?
C2 C3 1.397(4) . ?
C2 C7 1.403(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(5) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.379(5) . ?
C9 C14 1.407(5) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(5) . ?
C16 C21 1.405(5) . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.355(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Pd1 N4 177.69(14) . . ?
C3 Pd1 P2 88.23(10) . . ?
N4 Pd1 P2 93.18(10) . . ?
C3 Pd1 P1 88.22(10) . . ?
N4 Pd1 P1 90.28(10) . . ?
P2 Pd1 P1 175.51(4) . . ?
C25 P1 C24 104.2(3) . . ?
C25 P1 C23 104.2(3) . . ?
C24 P1 C23 103.4(2) . . ?
C25 P1 Pd1 108.42(17) . . ?
C24 P1 Pd1 119.66(15) . . ?
C23 P1 Pd1 115.46(18) . . ?
C27 P2 C28 103.3(2) . . ?
C27 P2 C29 104.3(3) . . ?
C28 P2 C29 103.7(2) . . ?
C27 P2 Pd1 115.89(16) . . ?
C28 P2 Pd1 115.31(15) . . ?
C29 P2 Pd1 112.94(16) . . ?
C7 O1 C8 117.2(3) . . ?
C14 O2 C15 117.9(3) . . ?
C21 O3 C22 117.4(3) . . ?
C1 N1 C2 129.4(3) . . ?
C1 N1 H1 115.3 . . ?
C2 N1 H1 115.3 . . ?
C1 N2 C9 120.3(3) . . ?
C1 N3 C16 126.1(3) . . ?
C1 N3 H3 116.9 . . ?
C16 N3 H3 116.9 . . ?
C26 N4 Pd1 168.4(3) . . ?
N2 C1 N3 121.6(3) . . ?
N2 C1 N1 122.8(3) . . ?
N3 C1 N1 115.6(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 N1 118.3(3) . . ?
C7 C2 N1 121.2(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 Pd1 119.6(3) . . ?
C2 C3 Pd1 121.2(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 O1 123.9(3) . . ?
C6 C7 C2 120.7(3) . . ?
O1 C7 C2 115.4(3) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.3(4) . . ?
C10 C9 N2 122.5(4) . . ?
C14 C9 N2 119.1(3) . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O2 C14 C13 124.5(4) . . ?
O2 C14 C9 115.6(3) . . ?
C13 C14 C9 119.9(4) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.9(3) . . ?
C17 C16 N3 125.8(3) . . ?
C21 C16 N3 116.3(3) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O3 C21 C20 124.7(4) . . ?
O3 C21 C16 114.8(3) . . ?
C20 C21 C16 120.5(4) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 S1 179.0(4) . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N2 C1 N3 178.3(3) . . . . ?
C9 N2 C1 N1 -2.6(5) . . . . ?
C16 N3 C1 N2 -19.6(5) . . . . ?
C16 N3 C1 N1 161.3(3) . . . . ?
C2 N1 C1 N2 -166.6(3) . . . . ?
C2 N1 C1 N3 12.5(5) . . . . ?
C1 N1 C2 C3 123.5(4) . . . . ?
C1 N1 C2 C7 -66.5(5) . . . . ?
C7 C2 C3 C4 5.5(5) . . . . ?
N1 C2 C3 C4 175.7(3) . . . . ?
C7 C2 C3 Pd1 -164.8(2) . . . . ?
N1 C2 C3 Pd1 5.3(4) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
Pd1 C3 C4 C5 168.8(3) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 O1 -176.0(3) . . . . ?
C5 C6 C7 C2 2.7(5) . . . . ?
C8 O1 C7 C6 2.8(5) . . . . ?
C8 O1 C7 C2 -176.0(3) . . . . ?
C3 C2 C7 C6 -6.1(5) . . . . ?
N1 C2 C7 C6 -176.0(3) . . . . ?
C3 C2 C7 O1 172.7(3) . . . . ?
N1 C2 C7 O1 2.8(5) . . . . ?
C1 N2 C9 C10 78.1(5) . . . . ?
C1 N2 C9 C14 -106.1(4) . . . . ?
C14 C9 C10 C11 0.7(6) . . . . ?
N2 C9 C10 C11 176.5(4) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C15 O2 C14 C13 5.6(5) . . . . ?
C15 O2 C14 C9 -174.4(3) . . . . ?
C12 C13 C14 O2 -179.3(4) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C10 C9 C14 O2 179.3(3) . . . . ?
N2 C9 C14 O2 3.4(5) . . . . ?
C10 C9 C14 C13 -0.6(5) . . . . ?
N2 C9 C14 C13 -176.6(3) . . . . ?
C1 N3 C16 C17 22.2(5) . . . . ?
C1 N3 C16 C21 -157.3(3) . . . . ?
C21 C16 C17 C18 1.7(5) . . . . ?
N3 C16 C17 C18 -177.7(4) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C17 C18 C19 C20 -2.4(7) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C22 O3 C21 C20 16.2(6) . . . . ?
C22 O3 C21 C16 -165.3(4) . . . . ?
C19 C20 C21 O3 -179.1(4) . . . . ?
C19 C20 C21 C16 2.4(6) . . . . ?
C17 C16 C21 O3 177.8(3) . . . . ?
N3 C16 C21 O3 -2.7(5) . . . . ?
C17 C16 C21 C20 -3.5(5) . . . . ?
N3 C16 C21 C20 175.9(3) . . . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1838672'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H34 N7 O3 P Pd S, C H4 O'
_chemical_formula_sum            'C30 H38 N7 O4 P Pd S'
_chemical_formula_weight         730.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   28.9876(19)
_cell_length_b                   11.4580(7)
_cell_length_c                   20.2376(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.786(8)
_cell_angle_gamma                90
_cell_volume                     6499.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6638
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            26060
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.827
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6638
_reflns_number_gt                6204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+9.4491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6638
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.71201(2) 0.70284(2) 0.62061(2) 0.02430(5) Uani 1 1 d . . . . .
P1 P 0.78963(2) 0.68779(4) 0.67367(3) 0.02531(11) Uani 1 1 d . . . . .
S1 S 0.69034(2) 0.51531(5) 0.66044(4) 0.04951(16) Uani 1 1 d . . . . .
O1 O 0.57745(6) 0.61269(15) 0.64022(9) 0.0510(4) Uani 1 1 d . . . . .
O2 O 0.50041(6) 0.83498(19) 0.64725(11) 0.0620(5) Uani 1 1 d . . . . .
O3 O 0.66209(6) 1.13760(13) 0.55927(9) 0.0448(4) Uani 1 1 d . . . . .
N1 N 0.63902(5) 0.73745(14) 0.58128(9) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.57569(6) 0.84874(15) 0.60007(10) 0.0345(4) Uani 1 1 d . . . . .
H2 H 0.562095 0.784966 0.607265 0.041 Uiso 1 1 calc R U . . .
N3 N 0.65044(5) 0.93174(14) 0.60937(8) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.643985 0.985484 0.635292 0.033 Uiso 1 1 calc R U . . .
N4 N 0.87600(6) 0.79071(16) 0.73544(9) 0.0381(4) Uani 1 1 d . . . . .
N5 N 0.87920(6) 0.60161(17) 0.67903(9) 0.0373(4) Uani 1 1 d . . . . .
N6 N 0.85629(6) 0.61046(15) 0.78811(9) 0.0328(4) Uani 1 1 d . . . . .
N7 N 0.76105(11) 0.3528(2) 0.6577(2) 0.0944(10) Uani 1 1 d . . . . .
C1 C 0.62202(6) 0.83747(17) 0.59640(10) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.60927(7) 0.64535(18) 0.54677(11) 0.0325(4) Uani 1 1 d . . . . .
C3 C 0.61356(8) 0.6134(2) 0.48293(12) 0.0405(5) Uani 1 1 d . . . . .
H3A H 0.632964 0.657470 0.462343 0.049 Uiso 1 1 calc R U . . .
C4 C 0.58994(10) 0.5178(2) 0.44862(15) 0.0570(7) Uani 1 1 d . . . . .
H4 H 0.593012 0.498469 0.405319 0.068 Uiso 1 1 calc R U . . .
C5 C 0.56171(9) 0.4515(2) 0.47962(16) 0.0598(8) Uani 1 1 d . . . . .
H5 H 0.545646 0.386882 0.457077 0.072 Uiso 1 1 calc R U . . .
C6 C 0.55717(8) 0.4802(2) 0.54344(16) 0.0513(6) Uani 1 1 d . . . . .
H6 H 0.538465 0.434250 0.564253 0.062 Uiso 1 1 calc R U . . .
C7 C 0.58031(7) 0.57731(19) 0.57701(13) 0.0390(5) Uani 1 1 d . . . . .
C8 C 0.55398(12) 0.5385(3) 0.67784(18) 0.0739(9) Uani 1 1 d . . . . .
H8A H 0.521642 0.525895 0.652108 0.111 Uiso 1 1 calc R U . . .
H8B H 0.554116 0.574621 0.720697 0.111 Uiso 1 1 calc R U . . .
H8C H 0.570362 0.465044 0.686071 0.111 Uiso 1 1 calc R U . . .
C9 C 0.54708(7) 0.94941(18) 0.59378(11) 0.0326(4) Uani 1 1 d . . . . .
C10 C 0.55437(8) 1.05012(19) 0.56082(12) 0.0389(5) Uani 1 1 d . . . . .
H10 H 0.580260 1.055511 0.541699 0.047 Uiso 1 1 calc R U . . .
C11 C 0.52321(9) 1.1440(2) 0.55596(14) 0.0514(6) Uani 1 1 d . . . . .
H11 H 0.528448 1.212019 0.533898 0.062 Uiso 1 1 calc R U . . .
C12 C 0.48487(10) 1.1363(3) 0.58356(15) 0.0616(8) Uani 1 1 d . . . . .
H12 H 0.464570 1.199940 0.580946 0.074 Uiso 1 1 calc R U . . .
C13 C 0.47609(9) 1.0362(3) 0.61493(14) 0.0585(7) Uani 1 1 d . . . . .
H13 H 0.449684 1.031559 0.632984 0.070 Uiso 1 1 calc R U . . .
C14 C 0.50666(8) 0.9412(2) 0.61986(12) 0.0439(6) Uani 1 1 d . . . . .
C15 C 0.45653(11) 0.8139(4) 0.6651(2) 0.0918(12) Uani 1 1 d . . . . .
H15A H 0.454853 0.862621 0.703009 0.138 Uiso 1 1 calc R U . . .
H15B H 0.454993 0.733399 0.677607 0.138 Uiso 1 1 calc R U . . .
H15C H 0.430260 0.831377 0.626731 0.138 Uiso 1 1 calc R U . . .
C16 C 0.69078(6) 0.94680(16) 0.58216(9) 0.0254(4) Uani 1 1 d . . . . .
C17 C 0.72276(6) 0.85736(16) 0.58061(9) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.75808(7) 0.87819(17) 0.54575(10) 0.0284(4) Uani 1 1 d . . . . .
H18 H 0.779169 0.818697 0.542328 0.034 Uiso 1 1 calc R U . . .
C19 C 0.76208(7) 0.98486(19) 0.51658(11) 0.0351(5) Uani 1 1 d . . . . .
H19 H 0.785752 0.996444 0.493704 0.042 Uiso 1 1 calc R U . . .
C20 C 0.73130(8) 1.07513(18) 0.52089(12) 0.0374(5) Uani 1 1 d . . . . .
H20 H 0.734688 1.147725 0.502113 0.045 Uiso 1 1 calc R U . . .
C21 C 0.69547(7) 1.05612(17) 0.55342(11) 0.0312(4) Uani 1 1 d . . . . .
C22 C 0.66095(11) 1.2445(2) 0.52385(16) 0.0580(7) Uani 1 1 d . . . . .
H22A H 0.691098 1.283381 0.539481 0.087 Uiso 1 1 calc R U . . .
H22B H 0.636092 1.293087 0.532300 0.087 Uiso 1 1 calc R U . . .
H22C H 0.654880 1.229445 0.475723 0.087 Uiso 1 1 calc R U . . .
C23 C 0.82657(7) 0.81963(18) 0.69824(11) 0.0344(5) Uani 1 1 d . . . . .
H23A H 0.827006 0.863643 0.657455 0.041 Uiso 1 1 calc R U . . .
H23B H 0.812398 0.868564 0.726883 0.041 Uiso 1 1 calc R U . . .
C24 C 0.83031(7) 0.60492(19) 0.63413(10) 0.0324(4) Uani 1 1 d . . . . .
H24A H 0.818504 0.525825 0.624846 0.039 Uiso 1 1 calc R U . . .
H24B H 0.830882 0.640875 0.590949 0.039 Uiso 1 1 calc R U . . .
C25 C 0.80426(7) 0.61664(19) 0.75818(10) 0.0329(4) Uani 1 1 d . . . . .
H25A H 0.789636 0.659940 0.788697 0.039 Uiso 1 1 calc R U . . .
H25B H 0.791112 0.538329 0.753674 0.039 Uiso 1 1 calc R U . . .
C26 C 0.89919(8) 0.7186(2) 0.69364(12) 0.0435(6) Uani 1 1 d . . . . .
H26A H 0.897019 0.758445 0.650659 0.052 Uiso 1 1 calc R U . . .
H26B H 0.932753 0.711560 0.716889 0.052 Uiso 1 1 calc R U . . .
C27 C 0.87984(8) 0.5443(2) 0.74390(11) 0.0386(5) Uani 1 1 d . . . . .
H27A H 0.912747 0.530569 0.768553 0.046 Uiso 1 1 calc R U . . .
H27B H 0.864371 0.468902 0.734262 0.046 Uiso 1 1 calc R U . . .
C28 C 0.87718(8) 0.7274(2) 0.79877(11) 0.0391(5) Uani 1 1 d . . . . .
H28A H 0.910083 0.720786 0.825197 0.047 Uiso 1 1 calc R U . . .
H28B H 0.860158 0.772666 0.825486 0.047 Uiso 1 1 calc R U . . .
C29 C 0.73250(10) 0.4217(2) 0.65799(15) 0.0525(6) Uani 1 1 d . . . . .
O4 O 0.84819(12) 0.2468(3) 0.6590(2) 0.1325(12) Uani 1 1 d . . . . .
C30 C 0.8425(2) 0.1497(6) 0.6872(4) 0.176(3) Uani 1 1 d . . . . .
H30A H 0.847484 0.161034 0.735519 0.265 Uiso 1 1 calc R U . . .
H30B H 0.865068 0.093664 0.679076 0.265 Uiso 1 1 calc R U . . .
H30C H 0.810689 0.121470 0.668197 0.265 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 C17 2.0039(19) . ?
Pd1 N1 2.0994(15) . ?
Pd1 P1 2.2387(5) . ?
Pd1 S1 2.4330(6) . ?
P1 C25 1.844(2) . ?
P1 C23 1.845(2) . ?
P1 C24 1.848(2) . ?
S1 C29 1.636(3) . ?
O1 C7 1.365(3) . ?
O1 C8 1.424(3) . ?
O2 C14 1.368(3) . ?
O2 C15 1.429(3) . ?
O3 C21 1.371(2) . ?
O3 C22 1.415(3) . ?
N1 C1 1.314(2) . ?
N1 C2 1.427(3) . ?
N2 C1 1.370(2) . ?
N2 C9 1.407(3) . ?
N2 H2 0.8600 . ?
N3 C1 1.343(2) . ?
N3 C16 1.424(2) . ?
N3 H3 0.8600 . ?
N4 C26 1.463(3) . ?
N4 C28 1.465(3) . ?
N4 C23 1.476(3) . ?
N5 C26 1.461(3) . ?
N5 C27 1.464(3) . ?
N5 C24 1.476(3) . ?
N6 C28 1.464(3) . ?
N6 C27 1.467(3) . ?
N6 C25 1.477(3) . ?
N7 C29 1.146(4) . ?
C2 C3 1.379(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.381(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.376(3) . ?
C9 C14 1.406(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.388(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.404(3) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O4 C30 1.281(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Pd1 N1 85.73(7) . . ?
C17 Pd1 P1 91.20(5) . . ?
N1 Pd1 P1 171.35(5) . . ?
C17 Pd1 S1 173.71(5) . . ?
N1 Pd1 S1 88.39(5) . . ?
P1 Pd1 S1 94.93(2) . . ?
C25 P1 C23 97.57(10) . . ?
C25 P1 C24 98.82(9) . . ?
C23 P1 C24 98.44(10) . . ?
C25 P1 Pd1 116.36(7) . . ?
C23 P1 Pd1 120.62(7) . . ?
C24 P1 Pd1 120.41(7) . . ?
C29 S1 Pd1 108.10(9) . . ?
C7 O1 C8 118.4(2) . . ?
C14 O2 C15 118.1(2) . . ?
C21 O3 C22 118.10(18) . . ?
C1 N1 C2 122.89(16) . . ?
C1 N1 Pd1 118.55(13) . . ?
C2 N1 Pd1 118.06(12) . . ?
C1 N2 C9 129.46(18) . . ?
C1 N2 H2 115.3 . . ?
C9 N2 H2 115.3 . . ?
C1 N3 C16 123.02(16) . . ?
C1 N3 H3 118.5 . . ?
C16 N3 H3 118.5 . . ?
C26 N4 C28 108.34(18) . . ?
C26 N4 C23 111.18(17) . . ?
C28 N4 C23 111.12(17) . . ?
C26 N5 C27 108.46(18) . . ?
C26 N5 C24 111.73(17) . . ?
C27 N5 C24 110.74(17) . . ?
C28 N6 C27 108.87(17) . . ?
C28 N6 C25 110.95(16) . . ?
C27 N6 C25 111.10(16) . . ?
N1 C1 N3 119.95(16) . . ?
N1 C1 N2 121.73(18) . . ?
N3 C1 N2 118.32(17) . . ?
C3 C2 C7 118.1(2) . . ?
C3 C2 N1 117.86(19) . . ?
C7 C2 N1 123.7(2) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
O1 C7 C6 124.1(2) . . ?
O1 C7 C2 115.6(2) . . ?
C6 C7 C2 120.3(2) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.0(2) . . ?
C10 C9 N2 124.85(19) . . ?
C14 C9 N2 116.1(2) . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O2 C14 C13 125.3(2) . . ?
O2 C14 C9 114.9(2) . . ?
C13 C14 C9 119.8(2) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.95(17) . . ?
C17 C16 N3 122.58(17) . . ?
C21 C16 N3 116.40(16) . . ?
C16 C17 C18 117.57(17) . . ?
C16 C17 Pd1 118.01(13) . . ?
C18 C17 Pd1 124.17(14) . . ?
C19 C18 C17 121.27(18) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.74(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.18(19) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O3 C21 C20 124.52(18) . . ?
O3 C21 C16 115.28(17) . . ?
C20 C21 C16 120.19(18) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 P1 112.00(14) . . ?
N4 C23 H23A 109.2 . . ?
P1 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
P1 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N5 C24 P1 111.41(13) . . ?
N5 C24 H24A 109.3 . . ?
P1 C24 H24A 109.3 . . ?
N5 C24 H24B 109.3 . . ?
P1 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N6 C25 P1 111.76(13) . . ?
N6 C25 H25A 109.3 . . ?
P1 C25 H25A 109.3 . . ?
N6 C25 H25B 109.3 . . ?
P1 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
N5 C26 N4 114.72(17) . . ?
N5 C26 H26A 108.6 . . ?
N4 C26 H26A 108.6 . . ?
N5 C26 H26B 108.6 . . ?
N4 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N5 C27 N6 114.45(17) . . ?
N5 C27 H27A 108.6 . . ?
N6 C27 H27A 108.6 . . ?
N5 C27 H27B 108.6 . . ?
N6 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N6 C28 N4 114.06(17) . . ?
N6 C28 H28A 108.7 . . ?
N4 C28 H28A 108.7 . . ?
N6 C28 H28B 108.7 . . ?
N4 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N7 C29 S1 177.0(3) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N3 -159.82(18) . . . . ?
Pd1 N1 C1 N3 28.4(2) . . . . ?
C2 N1 C1 N2 20.8(3) . . . . ?
Pd1 N1 C1 N2 -150.92(15) . . . . ?
C16 N3 C1 N1 26.5(3) . . . . ?
C16 N3 C1 N2 -154.08(18) . . . . ?
C9 N2 C1 N1 -157.5(2) . . . . ?
C9 N2 C1 N3 23.1(3) . . . . ?
C1 N1 C2 C3 116.0(2) . . . . ?
Pd1 N1 C2 C3 -72.2(2) . . . . ?
C1 N1 C2 C7 -71.7(3) . . . . ?
Pd1 N1 C2 C7 100.0(2) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
N1 C2 C3 C4 173.3(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C8 O1 C7 C6 7.8(3) . . . . ?
C8 O1 C7 C2 -171.5(2) . . . . ?
C5 C6 C7 O1 179.4(2) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C3 C2 C7 O1 179.82(18) . . . . ?
N1 C2 C7 O1 7.6(3) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
N1 C2 C7 C6 -171.70(19) . . . . ?
C1 N2 C9 C10 22.7(3) . . . . ?
C1 N2 C9 C14 -161.4(2) . . . . ?
C14 C9 C10 C11 2.6(3) . . . . ?
N2 C9 C10 C11 178.3(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C15 O2 C14 C13 7.8(4) . . . . ?
C15 O2 C14 C9 -170.5(3) . . . . ?
C12 C13 C14 O2 -176.9(2) . . . . ?
C12 C13 C14 C9 1.3(4) . . . . ?
C10 C9 C14 O2 175.4(2) . . . . ?
N2 C9 C14 O2 -0.7(3) . . . . ?
C10 C9 C14 C13 -3.1(3) . . . . ?
N2 C9 C14 C13 -179.2(2) . . . . ?
C1 N3 C16 C17 -43.6(3) . . . . ?
C1 N3 C16 C21 133.26(19) . . . . ?
C21 C16 C17 C18 -3.7(3) . . . . ?
N3 C16 C17 C18 172.99(17) . . . . ?
C21 C16 C17 Pd1 -178.27(15) . . . . ?
N3 C16 C17 Pd1 -1.6(2) . . . . ?
C16 C17 C18 C19 2.6(3) . . . . ?
Pd1 C17 C18 C19 176.77(15) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C22 O3 C21 C20 6.8(3) . . . . ?
C22 O3 C21 C16 -172.0(2) . . . . ?
C19 C20 C21 O3 -178.1(2) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C17 C16 C21 O3 -178.96(18) . . . . ?
N3 C16 C21 O3 4.1(3) . . . . ?
C17 C16 C21 C20 2.2(3) . . . . ?
N3 C16 C21 C20 -174.68(19) . . . . ?
C26 N4 C23 P1 60.0(2) . . . . ?
C28 N4 C23 P1 -60.8(2) . . . . ?
C25 P1 C23 N4 50.44(17) . . . . ?
C24 P1 C23 N4 -49.70(17) . . . . ?
Pd1 P1 C23 N4 177.26(12) . . . . ?
C26 N5 C24 P1 -60.2(2) . . . . ?
C27 N5 C24 P1 60.9(2) . . . . ?
C25 P1 C24 N5 -49.63(17) . . . . ?
C23 P1 C24 N5 49.46(16) . . . . ?
Pd1 P1 C24 N5 -177.37(11) . . . . ?
C28 N6 C25 P1 61.6(2) . . . . ?
C27 N6 C25 P1 -59.6(2) . . . . ?
C23 P1 C25 N6 -50.79(16) . . . . ?
C24 P1 C25 N6 49.03(16) . . . . ?
Pd1 P1 C25 N6 179.47(11) . . . . ?
C27 N5 C26 N4 -54.9(2) . . . . ?
C24 N5 C26 N4 67.4(2) . . . . ?
C28 N4 C26 N5 55.4(2) . . . . ?
C23 N4 C26 N5 -66.9(2) . . . . ?
C26 N5 C27 N6 54.1(2) . . . . ?
C24 N5 C27 N6 -68.8(2) . . . . ?
C28 N6 C27 N5 -54.3(2) . . . . ?
C25 N6 C27 N5 68.1(2) . . . . ?
C27 N6 C28 N4 54.7(2) . . . . ?
C25 N6 C28 N4 -67.8(2) . . . . ?
C26 N4 C28 N6 -55.1(2) . . . . ?
C23 N4 C28 N6 67.4(2) . . . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1838676'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H40 N7 O3 P Pd S, 2(C7 H8)'
_chemical_formula_sum            'C43 H56 N7 O3 P Pd S'
_chemical_formula_weight         888.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9588(5)
_cell_length_b                   13.9322(8)
_cell_length_c                   15.0765(6)
_cell_angle_alpha                112.290(4)
_cell_angle_beta                 97.668(4)
_cell_angle_gamma                108.324(5)
_cell_volume                     1936.41(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7924
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8591
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            24363
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7924
_reflns_number_gt                6661
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+0.1411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7924
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 0.18101(2) 0.45902(2) 0.74193(2) 0.03665(11) Uani 1 1 d . . . . .
P1 P -0.02735(8) 0.32101(7) 0.68385(6) 0.0373(2) Uani 1 1 d . . . . .
S1 S 0.37678(14) 0.18094(12) 0.68939(12) 0.0855(4) Uani 1 1 d . . . . .
O1 O 0.5438(3) 0.4960(3) 0.6991(2) 0.0683(8) Uani 1 1 d . . . . .
O2 O 0.6411(3) 0.6622(3) 0.5905(2) 0.0770(9) Uani 1 1 d . . . . .
O3 O 0.2052(3) 0.8288(2) 0.7162(2) 0.0646(8) Uani 1 1 d . . . . .
N1 N 0.3746(2) 0.5862(2) 0.78443(18) 0.0375(6) Uani 1 1 d . . . . .
N2 N 0.5178(3) 0.7001(3) 0.7298(2) 0.0509(8) Uani 1 1 d . . . . .
H2 H 0.580048 0.680770 0.748535 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2919(3) 0.6722(2) 0.70195(18) 0.0426(7) Uani 1 1 d . . . . .
H3 H 0.296012 0.689067 0.652860 0.051 Uiso 1 1 calc R U . . .
N4 N -0.1268(3) 0.3197(3) 0.5899(2) 0.0489(7) Uani 1 1 d . . . . .
N5 N -0.0987(3) 0.3276(2) 0.7755(2) 0.0493(8) Uani 1 1 d . . . . .
N6 N -0.0415(3) 0.1862(2) 0.6331(2) 0.0497(7) Uani 1 1 d . . . . .
N7 N 0.2654(3) 0.3412(3) 0.7245(2) 0.0503(7) Uani 1 1 d . . . . .
C1 C 0.3951(3) 0.6520(3) 0.7409(2) 0.0409(8) Uani 1 1 d . . . . .
C2 C 0.4840(3) 0.5802(3) 0.8418(2) 0.0482(9) Uani 1 1 d . . . . .
C3 C 0.5033(4) 0.6222(4) 0.9439(3) 0.0716(13) Uani 1 1 d . . . . .
H3A H 0.448299 0.655314 0.973269 0.086 Uiso 1 1 calc R U . . .
C4 C 0.6053(6) 0.6145(5) 1.0020(4) 0.103(2) Uani 1 1 d . . . . .
H4 H 0.620436 0.643802 1.070941 0.123 Uiso 1 1 calc R U . . .
C5 C 0.6834(5) 0.5637(6) 0.9577(6) 0.117(3) Uani 1 1 d . . . . .
H5 H 0.751041 0.558053 0.997191 0.140 Uiso 1 1 calc R U . . .
C6 C 0.6653(4) 0.5213(5) 0.8576(5) 0.0891(16) Uani 1 1 d . . . . .
H6 H 0.719462 0.486421 0.828947 0.107 Uiso 1 1 calc R U . . .
C7 C 0.5667(3) 0.5302(4) 0.7987(3) 0.0589(10) Uani 1 1 d . . . . .
C8 C 0.6159(5) 0.4335(5) 0.6488(5) 0.0980(19) Uani 1 1 d . . . . .
H8A H 0.710595 0.478569 0.677243 0.147 Uiso 1 1 calc R U . . .
H8B H 0.590765 0.414683 0.578962 0.147 Uiso 1 1 calc R U . . .
H8C H 0.594863 0.365322 0.656520 0.147 Uiso 1 1 calc R U . . .
C9 C 0.5515(3) 0.7786(3) 0.6904(3) 0.0523(10) Uani 1 1 d . . . . .
C10 C 0.5272(4) 0.8752(4) 0.7237(3) 0.0653(12) Uani 1 1 d . . . . .
H10 H 0.488353 0.892280 0.775749 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5605(5) 0.9476(4) 0.6797(4) 0.0797(14) Uani 1 1 d . . . . .
H11 H 0.542593 1.012382 0.701161 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6192(5) 0.9229(5) 0.6054(4) 0.0878(16) Uani 1 1 d . . . . .
H12 H 0.637989 0.970124 0.574474 0.105 Uiso 1 1 calc R U . . .
C13 C 0.6515(5) 0.8317(5) 0.5744(3) 0.0776(15) Uani 1 1 d . . . . .
H13 H 0.696205 0.819218 0.525606 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6178(4) 0.7576(4) 0.6156(3) 0.0608(11) Uani 1 1 d . . . . .
C15 C 0.7237(5) 0.6387(5) 0.5244(4) 0.103(2) Uani 1 1 d . . . . .
H15A H 0.684677 0.634928 0.461680 0.155 Uiso 1 1 calc R U . . .
H15B H 0.728898 0.567680 0.513340 0.155 Uiso 1 1 calc R U . . .
H15C H 0.812199 0.697742 0.554512 0.155 Uiso 1 1 calc R U . . .
C16 C 0.1778(3) 0.6667(3) 0.7380(2) 0.0399(8) Uani 1 1 d . . . . .
C17 C 0.1125(3) 0.5815(3) 0.7630(2) 0.0420(8) Uani 1 1 d . . . . .
C18 C 0.0040(4) 0.5908(3) 0.8005(3) 0.0575(11) Uani 1 1 d . . . . .
H18 H -0.042111 0.536370 0.818957 0.069 Uiso 1 1 calc R U . . .
C19 C -0.0367(4) 0.6771(4) 0.8109(4) 0.0733(14) Uani 1 1 d . . . . .
H19 H -0.107550 0.681004 0.837795 0.088 Uiso 1 1 calc R U . . .
C20 C 0.0254(4) 0.7574(3) 0.7823(3) 0.0668(12) Uani 1 1 d . . . . .
H20 H -0.004571 0.814272 0.787450 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1335(4) 0.7526(3) 0.7457(3) 0.0529(9) Uani 1 1 d . . . . .
C22 C 0.1719(5) 0.9228(4) 0.7308(4) 0.0841(15) Uani 1 1 d . . . . .
H22A H 0.085789 0.897905 0.685366 0.126 Uiso 1 1 calc R U . . .
H22B H 0.238536 0.976313 0.718600 0.126 Uiso 1 1 calc R U . . .
H22C H 0.168655 0.957860 0.798421 0.126 Uiso 1 1 calc R U . . .
C23 C -0.0823(5) 0.3962(4) 0.5466(3) 0.0682(12) Uani 1 1 d . . . . .
H23A H -0.086807 0.353957 0.478186 0.102 Uiso 1 1 calc R U . . .
H23B H 0.008607 0.448684 0.583564 0.102 Uiso 1 1 calc R U . . .
H23C H -0.139044 0.436975 0.549450 0.102 Uiso 1 1 calc R U . . .
C24 C -0.2555(4) 0.2235(4) 0.5272(3) 0.0648(12) Uani 1 1 d . . . . .
H24A H -0.280188 0.175555 0.559400 0.097 Uiso 1 1 calc R U . . .
H24B H -0.323799 0.251169 0.518206 0.097 Uiso 1 1 calc R U . . .
H24C H -0.246355 0.181040 0.463178 0.097 Uiso 1 1 calc R U . . .
C25 C -0.0191(4) 0.3856(4) 0.8788(3) 0.0777(15) Uani 1 1 d . . . . .
H25A H -0.065201 0.423776 0.919626 0.116 Uiso 1 1 calc R U . . .
H25B H 0.066042 0.439825 0.885847 0.116 Uiso 1 1 calc R U . . .
H25C H -0.005088 0.331799 0.899587 0.116 Uiso 1 1 calc R U . . .
C26 C -0.2334(4) 0.2500(4) 0.7598(3) 0.0769(15) Uani 1 1 d . . . . .
H26A H -0.228560 0.189317 0.773737 0.115 Uiso 1 1 calc R U . . .
H26B H -0.284885 0.219796 0.691522 0.115 Uiso 1 1 calc R U . . .
H26C H -0.275608 0.289581 0.803625 0.115 Uiso 1 1 calc R U . . .
C27 C -0.0134(4) 0.1341(4) 0.6955(4) 0.0692(12) Uani 1 1 d . . . . .
H27A H -0.059684 0.053410 0.658598 0.104 Uiso 1 1 calc R U . . .
H27B H -0.043196 0.160566 0.753814 0.104 Uiso 1 1 calc R U . . .
H27C H 0.081474 0.153592 0.715666 0.104 Uiso 1 1 calc R U . . .
C28 C -0.0114(4) 0.1411(3) 0.5371(3) 0.0670(12) Uani 1 1 d . . . . .
H28A H 0.072799 0.133682 0.548361 0.101 Uiso 1 1 calc R U . . .
H28B H -0.005996 0.191865 0.507567 0.101 Uiso 1 1 calc R U . . .
H28C H -0.081223 0.068372 0.492777 0.101 Uiso 1 1 calc R U . . .
C29 C 0.3119(3) 0.2756(3) 0.7102(3) 0.0491(9) Uani 1 1 d . . . . .
C30 C 0.4110(8) 0.9130(7) 1.0057(5) 0.117(2) Uiso 1 1 d . . . . .
C31 C 0.3692(7) 0.9784(7) 0.9766(5) 0.119(2) Uiso 1 1 d . . . . .
C32 C 0.5507(9) 0.9366(7) 1.0313(6) 0.139(3) Uiso 1 1 d . . . . .
C33 C 0.3288(13) 0.8392(12) 1.0206(9) 0.242(6) Uiso 1 1 d . . . . .
C34 C 0.0581(13) 1.1081(10) 0.9490(9) 0.195(4) Uiso 1 1 d . . . . .
C35 C -0.1228(12) 0.8966(11) 0.9762(9) 0.185(4) Uiso 1 1 d . . . . .
C36 C -0.0866(10) 0.9609(10) 0.9463(8) 0.163(3) Uiso 1 1 d . . . . .
C37 C -0.0864(13) 1.0085(11) 0.8875(10) 0.213(5) Uiso 1 1 d . . . . .


_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 C17 2.009(4) . ?
Pd1 N7 2.076(4) . ?
Pd1 N1 2.113(2) . ?
Pd1 P1 2.2597(8) . ?
P1 N4 1.658(3) . ?
P1 N5 1.663(3) . ?
P1 N6 1.683(3) . ?
S1 C29 1.636(4) . ?
O1 C7 1.351(5) . ?
O1 C8 1.432(5) . ?
O2 C14 1.353(6) . ?
O2 C15 1.448(4) . ?
O3 C21 1.368(5) . ?
O3 C22 1.413(5) . ?
N1 C1 1.299(4) . ?
N1 C2 1.426(5) . ?
N2 C1 1.365(4) . ?
N2 C9 1.407(5) . ?
N2 H2 0.8600 . ?
N3 C1 1.360(5) . ?
N3 C16 1.421(4) . ?
N3 H3 0.8600 . ?
N4 C23 1.445(5) . ?
N4 C24 1.474(4) . ?
N5 C25 1.441(5) . ?
N5 C26 1.453(4) . ?
N6 C27 1.446(6) . ?
N6 C28 1.472(5) . ?
N7 C29 1.146(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.383(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.361(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.373(6) . ?
C9 C14 1.410(5) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.355(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.393(5) . ?
C16 C21 1.399(5) . ?
C17 C18 1.404(4) . ?
C18 C19 1.371(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C33 1.252(15) . ?
C30 C31 1.321(11) . ?
C30 C32 1.425(9) . ?
C31 C32 1.292(10) 2_677 ?
C34 C35 1.286(15) 2_577 ?
C34 C37 1.595(14) . ?
C35 C36 1.137(16) . ?
C36 C37 1.293(15) . ?
C36 C36 1.99(2) 2_577 ?

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
C17 Pd1 N7 175.97(11) . . ?
C17 Pd1 N1 86.46(12) . . ?
N7 Pd1 N1 89.55(11) . . ?
C17 Pd1 P1 93.37(9) . . ?
N7 Pd1 P1 90.66(8) . . ?
N1 Pd1 P1 175.44(7) . . ?
N4 P1 N5 110.55(16) . . ?
N4 P1 N6 100.57(16) . . ?
N5 P1 N6 102.49(16) . . ?
N4 P1 Pd1 113.51(11) . . ?
N5 P1 Pd1 111.21(10) . . ?
N6 P1 Pd1 117.57(11) . . ?
C7 O1 C8 117.9(4) . . ?
C14 O2 C15 120.0(4) . . ?
C21 O3 C22 117.4(3) . . ?
C1 N1 C2 121.1(3) . . ?
C1 N1 Pd1 119.0(2) . . ?
C2 N1 Pd1 118.3(2) . . ?
C1 N2 C9 125.8(3) . . ?
C1 N2 H2 117.1 . . ?
C9 N2 H2 117.1 . . ?
C1 N3 C16 123.5(3) . . ?
C1 N3 H3 118.2 . . ?
C16 N3 H3 118.2 . . ?
C23 N4 C24 113.0(3) . . ?
C23 N4 P1 123.0(3) . . ?
C24 N4 P1 122.2(3) . . ?
C25 N5 C26 112.9(3) . . ?
C25 N5 P1 121.2(2) . . ?
C26 N5 P1 123.3(2) . . ?
C27 N6 C28 112.8(3) . . ?
C27 N6 P1 121.0(3) . . ?
C28 N6 P1 118.7(3) . . ?
C29 N7 Pd1 176.6(3) . . ?
N1 C1 N3 120.1(3) . . ?
N1 C1 N2 122.0(3) . . ?
N3 C1 N2 117.8(3) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 N1 117.4(4) . . ?
C7 C2 N1 122.8(3) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
O1 C7 C6 124.8(4) . . ?
O1 C7 C2 115.4(4) . . ?
C6 C7 C2 119.8(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 123.3(3) . . ?
C10 C9 C14 119.2(4) . . ?
N2 C9 C14 117.5(4) . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O2 C14 C13 126.0(4) . . ?
O2 C14 C9 114.6(4) . . ?
C13 C14 C9 119.4(5) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.7(3) . . ?
C17 C16 N3 122.9(3) . . ?
C21 C16 N3 115.4(3) . . ?
C16 C17 C18 115.6(3) . . ?
C16 C17 Pd1 117.7(2) . . ?
C18 C17 Pd1 126.7(3) . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
O3 C21 C20 124.4(4) . . ?
O3 C21 C16 115.3(3) . . ?
C20 C21 C16 120.4(4) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 S1 179.5(4) . . ?
C33 C30 C31 118.9(11) . . ?
C33 C30 C32 121.0(12) . . ?
C31 C30 C32 119.5(8) . . ?
C32 C31 C30 123.1(8) 2_677 . ?
C31 C32 C30 117.4(9) 2_677 . ?
C35 C34 C37 116.2(13) 2_577 . ?
C36 C35 C34 127.4(16) . 2_577 ?
C35 C36 C37 159.0(15) . . ?
C35 C36 C36 89.8(13) . 2_577 ?
C37 C36 C36 111.0(12) . 2_577 ?
C36 C37 C34 95.3(11) . . ?

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
N5 P1 N4 C23 128.4(3) . . . . ?
N6 P1 N4 C23 -123.8(3) . . . . ?
Pd1 P1 N4 C23 2.6(3) . . . . ?
N5 P1 N4 C24 -67.6(3) . . . . ?
N6 P1 N4 C24 40.1(3) . . . . ?
Pd1 P1 N4 C24 166.6(2) . . . . ?
N4 P1 N5 C25 -147.7(3) . . . . ?
N6 P1 N5 C25 105.9(4) . . . . ?
Pd1 P1 N5 C25 -20.6(4) . . . . ?
N4 P1 N5 C26 52.3(4) . . . . ?
N6 P1 N5 C26 -54.2(4) . . . . ?
Pd1 P1 N5 C26 179.3(3) . . . . ?
N4 P1 N6 C27 -157.4(3) . . . . ?
N5 P1 N6 C27 -43.3(3) . . . . ?
Pd1 P1 N6 C27 78.9(3) . . . . ?
N4 P1 N6 C28 55.0(3) . . . . ?
N5 P1 N6 C28 169.0(3) . . . . ?
Pd1 P1 N6 C28 -68.8(3) . . . . ?
C2 N1 C1 N3 -168.3(3) . . . . ?
Pd1 N1 C1 N3 26.5(4) . . . . ?
C2 N1 C1 N2 13.8(5) . . . . ?
Pd1 N1 C1 N2 -151.4(2) . . . . ?
C16 N3 C1 N1 27.0(5) . . . . ?
C16 N3 C1 N2 -155.0(3) . . . . ?
C9 N2 C1 N1 -175.1(3) . . . . ?
C9 N2 C1 N3 6.9(5) . . . . ?
C1 N1 C2 C3 112.3(4) . . . . ?
Pd1 N1 C2 C3 -82.4(4) . . . . ?
C1 N1 C2 C7 -70.3(5) . . . . ?
Pd1 N1 C2 C7 95.0(3) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
N1 C2 C3 C4 177.8(4) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C3 C4 C5 C6 0.8(10) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C8 O1 C7 C6 8.1(6) . . . . ?
C8 O1 C7 C2 -173.6(4) . . . . ?
C5 C6 C7 O1 176.7(5) . . . . ?
C5 C6 C7 C2 -1.5(7) . . . . ?
C3 C2 C7 O1 -177.3(3) . . . . ?
N1 C2 C7 O1 5.4(5) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
N1 C2 C7 C6 -176.2(4) . . . . ?
C1 N2 C9 C10 51.4(5) . . . . ?
C1 N2 C9 C14 -130.9(4) . . . . ?
N2 C9 C10 C11 -178.6(4) . . . . ?
C14 C9 C10 C11 3.8(6) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C13 -2.5(8) . . . . ?
C11 C12 C13 C14 3.5(8) . . . . ?
C15 O2 C14 C13 8.7(7) . . . . ?
C15 O2 C14 C9 -171.9(4) . . . . ?
C12 C13 C14 O2 178.5(4) . . . . ?
C12 C13 C14 C9 -0.8(7) . . . . ?
C10 C9 C14 O2 177.8(4) . . . . ?
N2 C9 C14 O2 0.0(5) . . . . ?
C10 C9 C14 C13 -2.8(6) . . . . ?
N2 C9 C14 C13 179.4(4) . . . . ?
C1 N3 C16 C17 -42.6(4) . . . . ?
C1 N3 C16 C21 138.2(3) . . . . ?
C21 C16 C17 C18 -2.8(5) . . . . ?
N3 C16 C17 C18 178.0(3) . . . . ?
C21 C16 C17 Pd1 177.0(2) . . . . ?
N3 C16 C17 Pd1 -2.2(4) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
Pd1 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C20 1.8(7) . . . . ?
C18 C19 C20 C21 -2.2(7) . . . . ?
C22 O3 C21 C20 4.6(6) . . . . ?
C22 O3 C21 C16 -174.6(3) . . . . ?
C19 C20 C21 O3 -179.0(4) . . . . ?
C19 C20 C21 C16 0.2(6) . . . . ?
C17 C16 C21 O3 -178.4(3) . . . . ?
N3 C16 C21 O3 0.9(4) . . . . ?
C17 C16 C21 C20 2.4(5) . . . . ?
N3 C16 C21 C20 -178.3(3) . . . . ?
C33 C30 C31 C32 173.2(9) . . . 2_677 ?
C32 C30 C31 C32 1.0(13) . . . 2_677 ?
C33 C30 C32 C31 -173.0(9) . . . 2_677 ?
C31 C30 C32 C31 -0.9(12) . . . 2_677 ?
C34 C35 C36 C37 173(3) 2_577 . . . ?
C34 C35 C36 C36 -1(2) 2_577 . . 2_577 ?
C35 C36 C37 C34 -177(4) . . . . ?
C36 C36 C37 C34 -3.4(13) 2_577 . . . ?
C35 C34 C37 C36 4.4(13) 2_577 . . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.096


# start Validation Reply Form
_vrf_CHEMW03_15                  
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This alert is due to disordered toluene solvent molecules for which a correct 
formula has been reported as per an ideal situation
;
_vrf_PLAT043_15                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      88.18 Check 
RESPONSE: This alert is due to disordered toluene solvent molecules for which a correct 
formula has been reported as per an ideal situation
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1838669'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 N5 O3 Pd S, C H2 Cl2'
_chemical_formula_sum            'C31 H33 Cl2 N5 O3 Pd S'
_chemical_formula_weight         732.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0233(5)
_cell_length_b                   13.5565(5)
_cell_length_c                   16.9737(8)
_cell_angle_alpha                90
_cell_angle_beta                 89.870(4)
_cell_angle_gamma                90
_cell_volume                     3226.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6421
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            14116
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6421
_reflns_number_gt                5545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+4.8867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6421
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
O1 O 0.6705(2) 0.0359(2) 0.25191(16) 0.0538(7) Uani 1 1 d . . . . .
O2 O 0.4659(2) 0.1049(3) 0.15698(19) 0.0694(9) Uani 1 1 d . . . . .
O3 O 0.7035(2) 0.3444(2) -0.05561(16) 0.0558(7) Uani 1 1 d . . . . .
S1 S 1.19240(13) 0.35653(17) 0.20326(16) 0.1298(8) Uani 1 1 d . . . . .
N1 N 0.79075(19) 0.1029(2) 0.13588(16) 0.0362(6) Uani 1 1 d . . . . .
N2 N 0.6343(2) 0.0899(2) 0.09174(19) 0.0470(7) Uani 1 1 d . . . . .
H2 H 0.628031 0.037743 0.120143 0.056 Uiso 1 1 calc R U . . .
N3 N 0.7225(2) 0.2280(2) 0.06313(17) 0.0390(6) Uani 1 1 d . . . . .
H3 H 0.669688 0.258846 0.055651 0.047 Uiso 1 1 calc R U . . .
N4 N 1.0220(2) 0.2580(2) 0.2052(2) 0.0498(7) Uani 1 1 d . . . . .
N5 N 0.9125(2) 0.1005(2) 0.28019(18) 0.0417(6) Uani 1 1 d . . . . .
C1 C 0.7176(2) 0.1392(2) 0.09796(19) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.7913(2) 0.0020(2) 0.1617(2) 0.0404(7) Uani 1 1 d . . . . .
C3 C 0.8566(3) -0.0616(3) 0.1298(3) 0.0540(10) Uani 1 1 d . . . . .
H3A H 0.894893 -0.040709 0.088198 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8665(4) -0.1569(3) 0.1586(4) 0.0713(14) Uani 1 1 d . . . . .
H4 H 0.910228 -0.199831 0.135641 0.086 Uiso 1 1 calc R U . . .
C5 C 0.8124(4) -0.1871(3) 0.2202(3) 0.0703(14) Uani 1 1 d . . . . .
H5 H 0.820272 -0.250341 0.240351 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7468(3) -0.1259(3) 0.2529(3) 0.0599(11) Uani 1 1 d . . . . .
H6 H 0.709758 -0.147516 0.294987 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7346(3) -0.0307(3) 0.2236(2) 0.0444(8) Uani 1 1 d . . . . .
C8 C 0.6057(4) 0.0024(5) 0.3109(3) 0.0818(16) Uani 1 1 d . . . . .
H8A H 0.569612 -0.052249 0.290941 0.123 Uiso 1 1 calc R U . . .
H8B H 0.563121 0.055063 0.324948 0.123 Uiso 1 1 calc R U . . .
H8C H 0.640730 -0.018019 0.356615 0.123 Uiso 1 1 calc R U . . .
C9 C 0.5558(3) 0.1155(3) 0.0430(2) 0.0423(8) Uani 1 1 d . . . . .
C10 C 0.5630(3) 0.1303(3) -0.0372(2) 0.0534(9) Uani 1 1 d . . . . .
H10 H 0.622326 0.126319 -0.061592 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4841(4) 0.1506(3) -0.0811(3) 0.0639(12) Uani 1 1 d . . . . .
H11 H 0.490287 0.162087 -0.134878 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3963(4) 0.1542(3) -0.0467(3) 0.0656(12) Uani 1 1 d . . . . .
H12 H 0.342730 0.166945 -0.077202 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3868(3) 0.1390(3) 0.0325(3) 0.0622(11) Uani 1 1 d . . . . .
H13 H 0.326732 0.141340 0.055731 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4660(3) 0.1204(3) 0.0781(2) 0.0482(9) Uani 1 1 d . . . . .
C15 C 0.3766(5) 0.1101(7) 0.1964(4) 0.124(3) Uani 1 1 d . . . . .
H15A H 0.342048 0.166808 0.178227 0.186 Uiso 1 1 calc R U . . .
H15B H 0.386921 0.115433 0.252116 0.186 Uiso 1 1 calc R U . . .
H15C H 0.340480 0.051535 0.185468 0.186 Uiso 1 1 calc R U . . .
C16 C 0.8069(2) 0.2752(2) 0.03776(19) 0.0361(7) Uani 1 1 d . . . . .
C17 C 0.8946(2) 0.2614(2) 0.07317(19) 0.0377(7) Uani 1 1 d . . . . .
C18 C 0.9721(3) 0.3103(3) 0.0390(2) 0.0509(9) Uani 1 1 d . . . . .
H18 H 1.032915 0.300906 0.059413 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9597(3) 0.3721(4) -0.0246(3) 0.0637(12) Uani 1 1 d . . . . .
H19 H 1.012493 0.404332 -0.045726 0.076 Uiso 1 1 calc R U . . .
C20 C 0.8716(3) 0.3876(3) -0.0578(2) 0.0572(10) Uani 1 1 d . . . . .
H20 H 0.864133 0.431061 -0.099772 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7948(3) 0.3369(3) -0.0273(2) 0.0436(8) Uani 1 1 d . . . . .
C22 C 0.6898(4) 0.3729(4) -0.1348(3) 0.0748(14) Uani 1 1 d . . . . .
H22A H 0.708328 0.440534 -0.141365 0.112 Uiso 1 1 calc R U . . .
H22B H 0.623743 0.365465 -0.148415 0.112 Uiso 1 1 calc R U . . .
H22C H 0.727949 0.331903 -0.168603 0.112 Uiso 1 1 calc R U . . .
C23 C 1.0915(3) 0.2981(3) 0.2050(3) 0.0567(10) Uani 1 1 d . . . . .
C24 C 0.8544(3) 0.1263(3) 0.3388(2) 0.0471(8) Uani 1 1 d . . . . .
H24 H 0.817151 0.182540 0.332530 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8463(3) 0.0745(3) 0.4082(2) 0.0587(11) Uani 1 1 d . . . . .
C26 C 0.9023(4) -0.0082(3) 0.4156(3) 0.0676(13) Uani 1 1 d . . . . .
H26 H 0.898260 -0.045715 0.461363 0.081 Uiso 1 1 calc R U . . .
C27 C 0.9643(3) -0.0365(3) 0.3569(3) 0.0637(12) Uani 1 1 d . . . . .
C28 C 0.9669(3) 0.0212(3) 0.2895(3) 0.0519(9) Uani 1 1 d . . . . .
H28 H 1.008513 0.003727 0.249127 0.062 Uiso 1 1 calc R U . . .
C29 C 0.7763(5) 0.1074(4) 0.4706(3) 0.0884(18) Uani 1 1 d . . . . .
H29A H 0.808760 0.114557 0.520032 0.133 Uiso 1 1 calc R U . . .
H29B H 0.726630 0.059077 0.475884 0.133 Uiso 1 1 calc R U . . .
H29C H 0.748892 0.169557 0.455692 0.133 Uiso 1 1 calc R U . . .
C30 C 1.0251(5) -0.1284(4) 0.3610(4) 0.102(2) Uani 1 1 d . . . . .
H30A H 0.988341 -0.184287 0.344123 0.153 Uiso 1 1 calc R U . . .
H30B H 1.045838 -0.138510 0.414279 0.153 Uiso 1 1 calc R U . . .
H30C H 1.079627 -0.120870 0.327311 0.153 Uiso 1 1 calc R U . . .
C31 C 0.1344(7) -0.0629(8) 0.0671(5) 0.162(5) Uani 1 1 d . . . . .
H31A H 0.080517 -0.096326 0.043316 0.195 Uiso 1 1 calc R U . . .
H31B H 0.186778 -0.064738 0.029623 0.195 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10224(18) 0.06557(16) 0.08587(16) 0.1431(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1632(3) -0.1173(2) 0.14025(17) 0.2148(18) Uani 1 1 d . . . . .
Pd1 Pd 0.90557(2) 0.18187(2) 0.17099(2) 0.03392(8) Uani 1 1 d . . . . .


_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
O1 C7 1.360(5) . ?
O1 C8 1.425(5) . ?
O2 C14 1.356(5) . ?
O2 C15 1.420(6) . ?
O3 C21 1.372(5) . ?
O3 C22 1.413(5) . ?
S1 C23 1.621(5) . ?
N1 C1 1.308(4) . ?
N1 C2 1.437(4) . ?
N1 Pd1 2.024(3) . ?
N2 C1 1.351(4) . ?
N2 C9 1.421(5) . ?
N2 H2 0.8600 . ?
N3 C1 1.344(4) . ?
N3 C16 1.412(4) . ?
N3 H3 0.8600 . ?
N4 C23 1.117(5) . ?
N4 Pd1 2.018(3) . ?
N5 C28 1.328(5) . ?
N5 C24 1.332(5) . ?
N5 Pd1 2.159(3) . ?
C2 C3 1.369(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.388(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.355(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.379(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.363(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.382(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.398(5) . ?
C17 Pd1 1.986(3) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(7) . ?
C25 C29 1.511(7) . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(6) . ?
C27 C30 1.511(7) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 Cl2 1.501(9) . ?
C31 Cl1 1.827(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
C7 O1 C8 117.2(4) . . ?
C14 O2 C15 117.2(4) . . ?
C21 O3 C22 118.9(3) . . ?
C1 N1 C2 120.8(3) . . ?
C1 N1 Pd1 124.8(2) . . ?
C2 N1 Pd1 114.2(2) . . ?
C1 N2 C9 126.6(3) . . ?
C1 N2 H2 116.7 . . ?
C9 N2 H2 116.7 . . ?
C1 N3 C16 125.6(3) . . ?
C1 N3 H3 117.2 . . ?
C16 N3 H3 117.2 . . ?
C23 N4 Pd1 162.8(4) . . ?
C28 N5 C24 118.3(3) . . ?
C28 N5 Pd1 122.8(3) . . ?
C24 N5 Pd1 118.6(2) . . ?
N1 C1 N3 121.0(3) . . ?
N1 C1 N2 122.2(3) . . ?
N3 C1 N2 116.9(3) . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 N1 118.9(3) . . ?
C7 C2 N1 122.1(3) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
O1 C7 C2 115.6(3) . . ?
O1 C7 C6 124.8(4) . . ?
C2 C7 C6 119.6(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 N2 123.7(3) . . ?
C14 C9 N2 117.6(3) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O2 C14 C13 125.7(4) . . ?
O2 C14 C9 114.4(3) . . ?
C13 C14 C9 119.9(4) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.3(3) . . ?
C17 C16 N3 123.5(3) . . ?
C21 C16 N3 114.1(3) . . ?
C16 C17 C18 116.5(3) . . ?
C16 C17 Pd1 120.5(2) . . ?
C18 C17 Pd1 122.9(3) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 118.2(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
O3 C21 C20 124.1(3) . . ?
O3 C21 C16 115.9(3) . . ?
C20 C21 C16 120.0(4) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 S1 179.1(5) . . ?
N5 C24 C25 123.7(4) . . ?
N5 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 116.7(4) . . ?
C26 C25 C29 123.2(4) . . ?
C24 C25 C29 120.1(4) . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.1(4) . . ?
C26 C27 C30 123.5(5) . . ?
C28 C27 C30 119.3(5) . . ?
N5 C28 C27 122.8(4) . . ?
N5 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl2 C31 Cl1 113.0(5) . . ?
Cl2 C31 H31A 109.0 . . ?
Cl1 C31 H31A 109.0 . . ?
Cl2 C31 H31B 109.0 . . ?
Cl1 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C17 Pd1 N4 91.54(13) . . ?
C17 Pd1 N1 88.73(12) . . ?
N4 Pd1 N1 178.68(12) . . ?
C17 Pd1 N5 177.07(12) . . ?
N4 Pd1 N5 88.65(12) . . ?
N1 Pd1 N5 91.14(11) . . ?

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
C2 N1 C1 N3 -169.6(3) . . . . ?
Pd1 N1 C1 N3 15.5(4) . . . . ?
C2 N1 C1 N2 10.4(5) . . . . ?
Pd1 N1 C1 N2 -164.5(3) . . . . ?
C16 N3 C1 N1 24.0(5) . . . . ?
C16 N3 C1 N2 -155.9(3) . . . . ?
C9 N2 C1 N1 -170.3(3) . . . . ?
C9 N2 C1 N3 9.7(5) . . . . ?
C1 N1 C2 C3 115.1(4) . . . . ?
Pd1 N1 C2 C3 -69.5(4) . . . . ?
C1 N1 C2 C7 -71.7(4) . . . . ?
Pd1 N1 C2 C7 103.7(3) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
N1 C2 C3 C4 173.2(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C8 O1 C7 C2 174.9(4) . . . . ?
C8 O1 C7 C6 -5.9(6) . . . . ?
C3 C2 C7 O1 -179.3(3) . . . . ?
N1 C2 C7 O1 7.6(5) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
N1 C2 C7 C6 -171.7(3) . . . . ?
C5 C6 C7 O1 179.6(4) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
C1 N2 C9 C10 54.6(6) . . . . ?
C1 N2 C9 C14 -129.1(4) . . . . ?
C14 C9 C10 C11 0.9(6) . . . . ?
N2 C9 C10 C11 177.2(4) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C15 O2 C14 C13 -1.1(7) . . . . ?
C15 O2 C14 C9 179.2(5) . . . . ?
C12 C13 C14 O2 179.5(4) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C10 C9 C14 O2 180.0(4) . . . . ?
N2 C9 C14 O2 3.6(5) . . . . ?
C10 C9 C14 C13 0.3(6) . . . . ?
N2 C9 C14 C13 -176.1(4) . . . . ?
C1 N3 C16 C17 -29.6(5) . . . . ?
C1 N3 C16 C21 149.8(3) . . . . ?
C21 C16 C17 C18 -2.0(5) . . . . ?
N3 C16 C17 C18 177.4(3) . . . . ?
C21 C16 C17 Pd1 174.7(3) . . . . ?
N3 C16 C17 Pd1 -5.9(4) . . . . ?
C16 C17 C18 C19 2.8(6) . . . . ?
Pd1 C17 C18 C19 -173.9(3) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C21 -1.9(7) . . . . ?
C22 O3 C21 C20 25.0(6) . . . . ?
C22 O3 C21 C16 -156.6(4) . . . . ?
C19 C20 C21 O3 -179.0(4) . . . . ?
C19 C20 C21 C16 2.7(6) . . . . ?
C17 C16 C21 O3 -179.2(3) . . . . ?
N3 C16 C21 O3 1.4(4) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
N3 C16 C21 C20 179.9(3) . . . . ?
C28 N5 C24 C25 -1.1(5) . . . . ?
Pd1 N5 C24 C25 173.9(3) . . . . ?
N5 C24 C25 C26 0.0(6) . . . . ?
N5 C24 C25 C29 -178.1(4) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C29 C25 C26 C27 179.0(5) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C25 C26 C27 C30 -178.0(5) . . . . ?
C24 N5 C28 C27 1.3(6) . . . . ?
Pd1 N5 C28 C27 -173.5(3) . . . . ?
C26 C27 C28 N5 -0.4(6) . . . . ?
C30 C27 C28 N5 177.0(4) . . . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1838673'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H34 N7 P Pd S, C7 H8'
_chemical_formula_sum            'C36 H42 N7 P Pd S'
_chemical_formula_weight         742.19

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9066(5)
_cell_length_b                   12.8213(6)
_cell_length_c                   12.8595(6)
_cell_angle_alpha                72.737(4)
_cell_angle_beta                 73.456(4)
_cell_angle_gamma                69.959(4)
_cell_volume                     1579.31(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6435
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            22288
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6435
_reflns_number_gt                5877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²+1.9938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.275(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6435
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003

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 0.81215(3) 0.89455(2) 0.70035(2) 0.02473(10) Uani 1 1 d . . . . .
P1 P 0.93293(10) 1.00307(8) 0.70630(7) 0.02499(18) Uani 1 1 d . . . . .
S1 S 1.26693(13) 0.68098(12) 0.58447(13) 0.0585(3) Uani 1 1 d . . . . .
N1 N 0.7014(3) 0.7811(3) 0.7254(2) 0.0258(6) Uani 1 1 d . . . . .
N2 N 0.5888(4) 0.6630(3) 0.8689(3) 0.0405(9) Uani 1 1 d . . . . .
H2 H 0.606856 0.615690 0.827535 0.049 Uiso 1 1 calc R U . . .
N3 N 0.5760(3) 0.8407(3) 0.8876(2) 0.0312(7) Uani 1 1 d . . . . .
H3 H 0.560999 0.817792 0.958856 0.037 Uiso 1 1 calc R U . . .
N4 N 1.1603(4) 1.0752(3) 0.6214(3) 0.0381(8) Uani 1 1 d . . . . .
N5 N 0.9772(4) 1.1885(3) 0.7412(3) 0.0362(8) Uani 1 1 d . . . . .
N6 N 1.1121(4) 0.9982(3) 0.8237(3) 0.0392(8) Uani 1 1 d . . . . .
N7 N 0.9953(4) 0.7805(3) 0.6483(3) 0.0317(7) Uani 1 1 d . . . . .
C1 C 0.6256(4) 0.7610(3) 0.8243(3) 0.0287(7) Uani 1 1 d . . . . .
C2 C 0.7309(4) 0.7026(3) 0.6571(3) 0.0320(8) Uani 1 1 d . . . . .
C3 C 0.8348(5) 0.6032(4) 0.6700(4) 0.0459(11) Uani 1 1 d . . . . .
H3A H 0.885741 0.588483 0.722490 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8622(6) 0.5268(4) 0.6054(5) 0.0586(15) Uani 1 1 d . . . . .
H4 H 0.932582 0.460691 0.613377 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7878(6) 0.5470(5) 0.5306(4) 0.0599(16) Uani 1 1 d . . . . .
H5 H 0.806268 0.493763 0.488294 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6841(6) 0.6457(5) 0.5153(4) 0.0580(14) Uani 1 1 d . . . . .
H6 H 0.634100 0.658520 0.462685 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6538(5) 0.7276(4) 0.5796(4) 0.0412(10) Uani 1 1 d . . . . .
C8 C 0.5465(6) 0.8344(5) 0.5622(5) 0.0626(14) Uani 1 1 d . . . . .
H8A H 0.483680 0.841382 0.631127 0.094 Uiso 1 1 calc R U . . .
H8B H 0.501957 0.833907 0.507888 0.094 Uiso 1 1 calc R U . . .
H8C H 0.583696 0.897650 0.536271 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5204(5) 0.6356(4) 0.9831(4) 0.0478(12) Uani 1 1 d . . . . .
C10 C 0.6035(6) 0.5785(4) 1.0647(4) 0.0501(12) Uani 1 1 d . . . . .
H10 H 0.695761 0.562728 1.043657 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5434(8) 0.5483(5) 1.1732(5) 0.0681(17) Uani 1 1 d . . . . .
H11 H 0.594321 0.509471 1.227272 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4066(8) 0.5761(5) 1.2017(6) 0.0688(17) Uani 1 1 d . . . . .
H12 H 0.366733 0.557463 1.276360 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3278(7) 0.6285(5) 1.1274(5) 0.0644(16) Uani 1 1 d . . . . .
H13 H 0.235769 0.644014 1.150721 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3850(6) 0.6604(4) 1.0132(5) 0.0549(13) Uani 1 1 d . . . . .
C15 C 0.3060(7) 0.7133(5) 0.9302(6) 0.0686(16) Uani 1 1 d . . . . .
H15A H 0.290930 0.794293 0.913819 0.103 Uiso 1 1 calc R U . . .
H15B H 0.221987 0.696020 0.957015 0.103 Uiso 1 1 calc R U . . .
H15C H 0.351867 0.685356 0.863898 0.103 Uiso 1 1 calc R U . . .
C16 C 0.5480(4) 0.9594(3) 0.8415(3) 0.0268(7) Uani 1 1 d . . . . .
C17 C 0.6393(4) 1.0022(3) 0.7520(3) 0.0245(7) Uani 1 1 d . . . . .
C18 C 0.6021(4) 1.1188(3) 0.7050(3) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.657415 1.148810 0.641860 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4850(4) 1.1903(4) 0.7503(4) 0.0385(9) Uani 1 1 d . . . . .
H19 H 0.462761 1.267931 0.718606 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3998(4) 1.1464(4) 0.8437(4) 0.0376(9) Uani 1 1 d . . . . .
H20 H 0.323174 1.195349 0.876212 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4286(4) 1.0300(4) 0.8886(3) 0.0308(8) Uani 1 1 d . . . . .
C22 C 0.3292(4) 0.9840(4) 0.9847(4) 0.0378(9) Uani 1 1 d . . . . .
H22A H 0.278536 0.953507 0.957387 0.057 Uiso 1 1 calc R U . . .
H22B H 0.270071 1.044357 1.020117 0.057 Uiso 1 1 calc R U . . .
H22C H 0.375905 0.924998 1.037543 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0779(4) 1.0215(4) 0.5938(3) 0.0344(9) Uani 1 1 d . . . . .
H23A H 1.132109 0.947667 0.578986 0.041 Uiso 1 1 calc R U . . .
H23B H 1.046784 1.068059 0.526535 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8700(4) 1.1503(3) 0.7286(4) 0.0335(8) Uani 1 1 d . . . . .
H24A H 0.832144 1.201397 0.665848 0.040 Uiso 1 1 calc R U . . .
H24B H 0.799817 1.153581 0.794808 0.040 Uiso 1 1 calc R U . . .
C25 C 1.0232(4) 0.9350(4) 0.8214(3) 0.0332(8) Uani 1 1 d . . . . .
H25A H 0.959163 0.929515 0.891338 0.040 Uiso 1 1 calc R U . . .
H25B H 1.075507 0.858322 0.814024 0.040 Uiso 1 1 calc R U . . .
C26 C 1.2140(4) 1.0058(4) 0.7199(4) 0.0417(10) Uani 1 1 d . . . . .
H26A H 1.278450 1.037619 0.728631 0.050 Uiso 1 1 calc R U . . .
H26B H 1.260900 0.929623 0.708032 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0835(5) 1.1886(4) 0.6406(4) 0.0409(10) Uani 1 1 d . . . . .
H27A H 1.043823 1.232576 0.576668 0.049 Uiso 1 1 calc R U . . .
H27B H 1.143897 1.226364 0.646219 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0361(5) 1.1143(4) 0.8365(4) 0.0406(10) Uani 1 1 d . . . . .
H28A H 1.094577 1.149194 0.849844 0.049 Uiso 1 1 calc R U . . .
H28B H 0.965057 1.109827 0.901890 0.049 Uiso 1 1 calc R U . . .
C29 C 1.1078(4) 0.7378(3) 0.6221(3) 0.0336(8) Uani 1 1 d . . . . .
C30 C 1.0163(8) 0.5810(7) 0.9109(7) 0.087(2) Uiso 1 1 d . . . . .
C31 C 0.9541(11) 0.6310(10) 1.0031(10) 0.122(3) Uiso 1 1 d . . . . .
C32 C 0.9497(14) 0.5278(13) 1.1002(12) 0.148(4) Uiso 1 1 d . . . . .
C33 C 0.895(2) 0.593(2) 1.1677(19) 0.241(9) Uiso 1 1 d . . . . .


_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 C17 1.987(4) . ?
Pd1 N1 2.095(3) . ?
Pd1 N7 2.096(4) . ?
Pd1 P1 2.2481(9) . ?
P1 C25 1.842(4) . ?
P1 C23 1.844(4) . ?
P1 C24 1.855(4) . ?
S1 C29 1.625(4) . ?
N1 C1 1.311(5) . ?
N1 C2 1.423(5) . ?
N2 C1 1.363(5) . ?
N2 C9 1.444(6) . ?
N2 H2 0.8600 . ?
N3 C1 1.365(5) . ?
N3 C16 1.418(5) . ?
N3 H3 0.8600 . ?
N4 C26 1.461(6) . ?
N4 C27 1.462(6) . ?
N4 C23 1.470(5) . ?
N5 C28 1.469(6) . ?
N5 C27 1.472(6) . ?
N5 C24 1.477(5) . ?
N6 C28 1.467(6) . ?
N6 C25 1.471(5) . ?
N6 C26 1.476(6) . ?
N7 C29 1.154(6) . ?
C2 C7 1.380(6) . ?
C2 C3 1.388(7) . ?
C3 C4 1.373(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.343(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.472(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.363(8) . ?
C9 C10 1.445(8) . ?
C10 C11 1.364(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.339(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.418(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.426(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.397(6) . ?
C16 C17 1.401(5) . ?
C17 C18 1.398(5) . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.515(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C32 1.356(16) 2_767 ?
C30 C31 1.404(13) . ?
C31 C32 1.530(16) . ?
C31 C33 1.99(2) . ?
C32 C33 1.27(2) . ?

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
C17 Pd1 N1 85.93(13) . . ?
C17 Pd1 N7 179.07(12) . . ?
N1 Pd1 N7 94.32(12) . . ?
C17 Pd1 P1 93.51(10) . . ?
N1 Pd1 P1 169.56(9) . . ?
N7 Pd1 P1 86.08(9) . . ?
C25 P1 C23 97.52(19) . . ?
C25 P1 C24 98.60(19) . . ?
C23 P1 C24 97.82(19) . . ?
C25 P1 Pd1 110.33(13) . . ?
C23 P1 Pd1 119.81(13) . . ?
C24 P1 Pd1 127.25(13) . . ?
C1 N1 C2 117.4(3) . . ?
C1 N1 Pd1 116.2(2) . . ?
C2 N1 Pd1 123.8(2) . . ?
C1 N2 C9 122.4(3) . . ?
C1 N2 H2 118.8 . . ?
C9 N2 H2 118.8 . . ?
C1 N3 C16 123.0(3) . . ?
C1 N3 H3 118.5 . . ?
C16 N3 H3 118.5 . . ?
C26 N4 C27 109.3(3) . . ?
C26 N4 C23 111.2(3) . . ?
C27 N4 C23 110.9(4) . . ?
C28 N5 C27 108.5(4) . . ?
C28 N5 C24 111.1(3) . . ?
C27 N5 C24 110.9(3) . . ?
C28 N6 C25 110.7(3) . . ?
C28 N6 C26 108.1(4) . . ?
C25 N6 C26 111.1(3) . . ?
C29 N7 Pd1 163.3(3) . . ?
N1 C1 N2 123.2(3) . . ?
N1 C1 N3 120.8(3) . . ?
N2 C1 N3 116.1(3) . . ?
C7 C2 C3 121.6(4) . . ?
C7 C2 N1 118.6(4) . . ?
C3 C2 N1 119.9(4) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 116.9(5) . . ?
C2 C7 C8 122.2(4) . . ?
C6 C7 C8 120.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 N2 122.3(5) . . ?
C14 C9 C10 121.3(5) . . ?
N2 C9 C10 116.4(5) . . ?
C11 C10 C9 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 123.3(6) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 117.8(6) . . ?
C9 C14 C15 119.9(5) . . ?
C13 C14 C15 122.2(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.2(4) . . ?
C21 C16 N3 117.8(3) . . ?
C17 C16 N3 119.9(3) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 Pd1 124.3(3) . . ?
C16 C17 Pd1 118.4(3) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 118.3(4) . . ?
C20 C21 C22 119.3(4) . . ?
C16 C21 C22 122.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 P1 112.4(3) . . ?
N4 C23 H23A 109.1 . . ?
P1 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
P1 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N5 C24 P1 111.6(3) . . ?
N5 C24 H24A 109.3 . . ?
P1 C24 H24A 109.3 . . ?
N5 C24 H24B 109.3 . . ?
P1 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N6 C25 P1 112.6(3) . . ?
N6 C25 H25A 109.1 . . ?
P1 C25 H25A 109.1 . . ?
N6 C25 H25B 109.1 . . ?
P1 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N4 C26 N6 114.0(4) . . ?
N4 C26 H26A 108.7 . . ?
N6 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
N6 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N4 C27 N5 114.2(3) . . ?
N4 C27 H27A 108.7 . . ?
N5 C27 H27A 108.7 . . ?
N4 C27 H27B 108.7 . . ?
N5 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N6 C28 N5 115.1(3) . . ?
N6 C28 H28A 108.5 . . ?
N5 C28 H28A 108.5 . . ?
N6 C28 H28B 108.5 . . ?
N5 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
N7 C29 S1 178.5(4) . . ?
C32 C30 C31 132.0(10) 2_767 . ?
C30 C31 C32 102.8(10) . . ?
C30 C31 C33 142.4(11) . . ?
C32 C31 C33 39.6(8) . . ?
C33 C32 C30 144.7(18) . 2_767 ?
C33 C32 C31 90.2(16) . . ?
C30 C32 C31 124.6(12) 2_767 . ?
C32 C33 C31 50.3(11) . . ?

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
C2 N1 C1 N2 8.4(6) . . . . ?
Pd1 N1 C1 N2 -154.1(3) . . . . ?
C2 N1 C1 N3 -169.8(4) . . . . ?
Pd1 N1 C1 N3 27.7(5) . . . . ?
C9 N2 C1 N1 171.6(4) . . . . ?
C9 N2 C1 N3 -10.1(6) . . . . ?
C16 N3 C1 N1 29.3(6) . . . . ?
C16 N3 C1 N2 -149.0(4) . . . . ?
C1 N1 C2 C7 95.9(5) . . . . ?
Pd1 N1 C2 C7 -103.0(4) . . . . ?
C1 N1 C2 C3 -83.5(5) . . . . ?
Pd1 N1 C2 C3 77.6(4) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
N1 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C3 C2 C7 C6 1.1(6) . . . . ?
N1 C2 C7 C6 -178.3(4) . . . . ?
C3 C2 C7 C8 -177.8(5) . . . . ?
N1 C2 C7 C8 2.8(6) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C5 C6 C7 C8 178.2(5) . . . . ?
C1 N2 C9 C14 94.4(6) . . . . ?
C1 N2 C9 C10 -86.6(5) . . . . ?
C14 C9 C10 C11 0.8(7) . . . . ?
N2 C9 C10 C11 -178.3(4) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
C10 C11 C12 C13 2.3(9) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
N2 C9 C14 C13 179.2(4) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
N2 C9 C14 C15 1.2(7) . . . . ?
C10 C9 C14 C15 -177.9(5) . . . . ?
C12 C13 C14 C9 0.1(7) . . . . ?
C12 C13 C14 C15 178.1(5) . . . . ?
C1 N3 C16 C21 136.3(4) . . . . ?
C1 N3 C16 C17 -44.1(5) . . . . ?
C21 C16 C17 C18 -4.8(5) . . . . ?
N3 C16 C17 C18 175.6(3) . . . . ?
C21 C16 C17 Pd1 175.1(3) . . . . ?
N3 C16 C17 Pd1 -4.5(4) . . . . ?
C16 C17 C18 C19 5.0(5) . . . . ?
Pd1 C17 C18 C19 -174.9(3) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 -3.2(6) . . . . ?
C19 C20 C21 C16 3.3(6) . . . . ?
C19 C20 C21 C22 -175.5(4) . . . . ?
C17 C16 C21 C20 0.7(5) . . . . ?
N3 C16 C21 C20 -179.7(3) . . . . ?
C17 C16 C21 C22 179.5(3) . . . . ?
N3 C16 C21 C22 -0.9(5) . . . . ?
C26 N4 C23 P1 61.1(4) . . . . ?
C27 N4 C23 P1 -60.8(4) . . . . ?
C25 P1 C23 N4 -49.9(3) . . . . ?
C24 P1 C23 N4 49.9(3) . . . . ?
Pd1 P1 C23 N4 -168.6(2) . . . . ?
C28 N5 C24 P1 -59.8(4) . . . . ?
C27 N5 C24 P1 61.0(4) . . . . ?
C25 P1 C24 N5 49.0(3) . . . . ?
C23 P1 C24 N5 -49.9(3) . . . . ?
Pd1 P1 C24 N5 172.8(2) . . . . ?
C28 N6 C25 P1 59.7(4) . . . . ?
C26 N6 C25 P1 -60.4(4) . . . . ?
C23 P1 C25 N6 49.8(3) . . . . ?
C24 P1 C25 N6 -49.3(3) . . . . ?
Pd1 P1 C25 N6 175.5(3) . . . . ?
C27 N4 C26 N6 55.5(4) . . . . ?
C23 N4 C26 N6 -67.3(5) . . . . ?
C28 N6 C26 N4 -54.7(4) . . . . ?
C25 N6 C26 N4 66.9(5) . . . . ?
C26 N4 C27 N5 -55.1(5) . . . . ?
C23 N4 C27 N5 67.9(5) . . . . ?
C28 N5 C27 N4 53.9(4) . . . . ?
C24 N5 C27 N4 -68.4(5) . . . . ?
C25 N6 C28 N5 -67.4(4) . . . . ?
C26 N6 C28 N5 54.4(4) . . . . ?
C27 N5 C28 N6 -54.2(4) . . . . ?
C24 N5 C28 N6 68.0(5) . . . . ?
C32 C30 C31 C32 9(2) 2_767 . . . ?
C32 C30 C31 C33 10(2) 2_767 . . . ?
C30 C31 C32 C33 179.0(14) . . . . ?
C30 C31 C32 C30 -7.7(18) . . . 2_767 ?
C33 C31 C32 C30 173(2) . . . 2_767 ?
C30 C32 C33 C31 -171(3) 2_767 . . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1838675'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H31 N4 O3 P Pd S, C7 H8'
_chemical_formula_sum            'C33 H39 N4 O3 P Pd S'
_chemical_formula_weight         709.11

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2297(3)
_cell_length_b                   11.1576(4)
_cell_length_c                   16.1202(5)
_cell_angle_alpha                72.627(3)
_cell_angle_beta                 76.087(3)
_cell_angle_gamma                85.936(2)
_cell_volume                     1537.87(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6282
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            22504
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6282
_reflns_number_gt                5930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.4373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6282
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.003

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 0.91704(2) 0.78898(2) 0.65032(2) 0.03278(8) Uani 1 1 d . . . . .
P1 P 0.81896(8) 0.71561(7) 0.55995(5) 0.04067(17) Uani 1 1 d . . . . .
S1 S 1.31231(12) 0.49203(10) 0.62087(9) 0.0767(3) Uani 1 1 d . . . . .
N1 N 0.9895(2) 0.8425(2) 0.74710(15) 0.0354(5) Uani 1 1 d . . . . .
N2 N 0.9207(3) 0.8793(3) 0.88705(16) 0.0473(6) Uani 1 1 d . . . . .
H2 H 0.976197 0.819803 0.910304 0.057 Uiso 1 1 calc R U . . .
N3 N 0.7644(2) 0.9375(2) 0.78938(15) 0.0375(5) Uani 1 1 d . . . . .
H3 H 0.688976 0.932759 0.833593 0.045 Uiso 1 1 calc R U . . .
N4 N 1.0590(3) 0.6330(3) 0.66137(19) 0.0503(6) Uani 1 1 d . . . . .
O1 O 1.0766(3) 0.6246(2) 0.85820(18) 0.0622(6) Uani 1 1 d . . . . .
O2 O 0.9897(5) 1.1217(3) 0.8192(2) 0.0944(10) Uani 1 1 d . . . . .
O3 O 0.6137(3) 1.1463(2) 0.76707(17) 0.0567(6) Uani 1 1 d . . . . .
C1 C 0.8964(3) 0.8863(3) 0.80551(17) 0.0350(5) Uani 1 1 d . . . . .
C2 C 1.1406(3) 0.8186(3) 0.75517(19) 0.0400(6) Uani 1 1 d . . . . .
C3 C 1.2452(3) 0.9128(3) 0.7028(2) 0.0486(7) Uani 1 1 d . . . . .
H3A H 1.214599 0.988599 0.668342 0.058 Uiso 1 1 calc R U . . .
C4 C 1.3955(4) 0.8909(4) 0.7031(3) 0.0634(9) Uani 1 1 d . . . . .
H4 H 1.466181 0.952408 0.668947 0.076 Uiso 1 1 calc R U . . .
C5 C 1.4389(4) 0.7788(4) 0.7537(3) 0.0618(9) Uani 1 1 d . . . . .
H5 H 1.539682 0.765160 0.753077 0.074 Uiso 1 1 calc R U . . .
C6 C 1.3385(4) 0.6858(4) 0.8053(2) 0.0557(8) Uani 1 1 d . . . . .
H6 H 1.370837 0.609892 0.838674 0.067 Uiso 1 1 calc R U . . .
C7 C 1.1864(3) 0.7066(3) 0.8071(2) 0.0452(6) Uani 1 1 d . . . . .
C8 C 1.1184(7) 0.4990(4) 0.8938(4) 0.0943(15) Uani 1 1 d . . . . .
H8A H 1.031170 0.450314 0.928684 0.141 Uiso 1 1 calc R U . . .
H8B H 1.166203 0.465016 0.845960 0.141 Uiso 1 1 calc R U . . .
H8C H 1.186292 0.496307 0.931098 0.141 Uiso 1 1 calc R U . . .
C9 C 0.8586(3) 0.9658(3) 0.93552(19) 0.0451(7) Uani 1 1 d . . . . .
C10 C 0.7637(5) 0.9248(5) 1.0179(3) 0.0727(11) Uani 1 1 d . . . . .
H10 H 0.737450 0.840322 1.041454 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7064(6) 1.0084(6) 1.0666(3) 0.0976(17) Uani 1 1 d . . . . .
H11 H 0.641872 0.980236 1.122480 0.117 Uiso 1 1 calc R U . . .
C12 C 0.7447(6) 1.1292(6) 1.0323(4) 0.0894(16) Uani 1 1 d . . . . .
H12 H 0.707525 1.184716 1.065393 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8362(6) 1.1726(4) 0.9509(4) 0.0845(14) Uani 1 1 d . . . . .
H13 H 0.859675 1.257604 0.928002 0.101 Uiso 1 1 calc R U . . .
C14 C 0.8958(5) 1.0908(4) 0.9007(2) 0.0605(9) Uani 1 1 d . . . . .
C15 C 1.0739(11) 1.2357(9) 0.7781(6) 0.090(2) Uiso 0.6 1 d . . P . .
C15' C 0.9917(18) 1.2682(14) 0.7834(10) 0.097(4) Uiso 0.4 1 d . . P . .
C16 C 0.7479(3) 0.9986(2) 0.70145(17) 0.0337(5) Uani 1 1 d . . . . .
C17 C 0.8047(3) 0.9502(2) 0.63053(17) 0.0331(5) Uani 1 1 d . . . . .
C18 C 0.7913(3) 1.0261(3) 0.54539(19) 0.0417(6) Uani 1 1 d . . . . .
H18 H 0.834197 0.999200 0.495624 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7166(3) 1.1391(3) 0.5339(2) 0.0502(7) Uani 1 1 d . . . . .
H19 H 0.708881 1.186267 0.476869 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6528(3) 1.1832(3) 0.6060(2) 0.0482(7) Uani 1 1 d . . . . .
H20 H 0.599947 1.258305 0.598429 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6697(3) 1.1128(3) 0.6898(2) 0.0409(6) Uani 1 1 d . . . . .
C22 C 0.5302(6) 1.2578(4) 0.7619(4) 0.0958(17) Uani 1 1 d . . . . .
H22A H 0.498512 1.269271 0.820232 0.144 Uiso 1 1 calc R U . . .
H22B H 0.590951 1.327785 0.722420 0.144 Uiso 1 1 calc R U . . .
H22C H 0.444338 1.252515 0.739343 0.144 Uiso 1 1 calc R U . . .
C23 C 0.6511(4) 0.7784(4) 0.5235(3) 0.0664(10) Uani 1 1 d . . . . .
H23A H 0.573119 0.781505 0.574463 0.100 Uiso 1 1 calc R U . . .
H23B H 0.670396 0.861610 0.483357 0.100 Uiso 1 1 calc R U . . .
H23C H 0.620588 0.725533 0.493516 0.100 Uiso 1 1 calc R U . . .
C24 C 0.9506(4) 0.7166(5) 0.4579(3) 0.0821(14) Uani 1 1 d . . . . .
H24A H 0.983275 0.801131 0.425855 0.123 Uiso 1 1 calc R U . . .
H24B H 1.034856 0.665434 0.471201 0.123 Uiso 1 1 calc R U . . .
H24C H 0.904042 0.683843 0.421985 0.123 Uiso 1 1 calc R U . . .
C25 C 0.7655(6) 0.5532(4) 0.6142(3) 0.0828(13) Uani 1 1 d . . . . .
H25A H 0.694526 0.546607 0.669764 0.124 Uiso 1 1 calc R U . . .
H25B H 0.721415 0.522508 0.576279 0.124 Uiso 1 1 calc R U . . .
H25C H 0.852230 0.504099 0.625495 0.124 Uiso 1 1 calc R U . . .
C26 C 1.1641(4) 0.5738(3) 0.6450(2) 0.0439(6) Uani 1 1 d . . . . .
C27 C 0.5072(7) 1.4056(5) 0.9751(4) 0.0923(14) Uiso 1 1 d . . . . .
C29 C 0.6941(10) 0.5740(9) 0.8897(6) 0.145(3) Uiso 1 1 d . . . . .
C31 C 1.5720(14) 0.5280(13) 0.9611(9) 0.198(5) Uiso 1 1 d . . . . .
C28 C 0.6162(14) 0.6430(12) 0.9555(9) 0.195(4) Uiso 1 1 d . . . . .
C30 C 0.6275(18) 1.4551(15) 0.9005(11) 0.249(6) Uiso 1 1 d . . . . .


_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 C17 1.991(3) . ?
Pd1 N1 2.086(2) . ?
Pd1 N4 2.093(3) . ?
Pd1 P1 2.2501(7) . ?
P1 C24 1.792(4) . ?
P1 C25 1.807(4) . ?
P1 C23 1.810(4) . ?
S1 C26 1.623(3) . ?
N1 C1 1.300(3) . ?
N1 C2 1.430(3) . ?
N2 C1 1.365(3) . ?
N2 C9 1.424(4) . ?
N2 H2 0.8600 . ?
N3 C1 1.358(3) . ?
N3 C16 1.417(3) . ?
N3 H3 0.8600 . ?
N4 C26 1.156(4) . ?
O1 C7 1.350(4) . ?
O1 C8 1.411(5) . ?
O2 C14 1.350(5) . ?
O2 C15 1.432(10) . ?
O2 C15' 1.563(15) . ?
O3 C21 1.378(4) . ?
O3 C22 1.408(5) . ?
C2 C7 1.383(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(4) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.369(5) . ?
C9 C14 1.374(5) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.333(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.348(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9300 . ?
C15 C15' 0.814(15) . ?
C16 C17 1.383(4) . ?
C16 C21 1.404(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.377(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.399(13) 2_677 ?
C27 C30 1.426(17) . ?
C27 C31 1.462(14) 1_465 ?
C27 C31 1.469(14) 2_777 ?
C29 C31 1.401(13) 1_455 ?
C29 C30 1.447(16) 1_545 ?
C29 C28 1.509(14) . ?
C31 C28 1.346(15) 1_655 ?
C31 C30 1.432(18) 1_645 ?
C31 C31 1.61(2) 2_867 ?

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
C17 Pd1 N1 86.34(10) . . ?
C17 Pd1 N4 172.76(11) . . ?
N1 Pd1 N4 92.24(9) . . ?
C17 Pd1 P1 95.08(8) . . ?
N1 Pd1 P1 172.96(7) . . ?
N4 Pd1 P1 87.19(8) . . ?
C24 P1 C25 105.6(3) . . ?
C24 P1 C23 103.5(2) . . ?
C25 P1 C23 100.6(2) . . ?
C24 P1 Pd1 112.55(13) . . ?
C25 P1 Pd1 109.50(15) . . ?
C23 P1 Pd1 123.33(13) . . ?
C1 N1 C2 119.2(2) . . ?
C1 N1 Pd1 121.02(17) . . ?
C2 N1 Pd1 119.44(17) . . ?
C1 N2 C9 123.2(2) . . ?
C1 N2 H2 118.4 . . ?
C9 N2 H2 118.4 . . ?
C1 N3 C16 121.6(2) . . ?
C1 N3 H3 119.2 . . ?
C16 N3 H3 119.2 . . ?
C26 N4 Pd1 158.6(3) . . ?
C7 O1 C8 117.3(3) . . ?
C14 O2 C15 125.7(5) . . ?
C14 O2 C15' 106.8(7) . . ?
C15 O2 C15' 31.1(6) . . ?
C21 O3 C22 118.5(3) . . ?
N1 C1 N3 120.8(2) . . ?
N1 C1 N2 123.1(2) . . ?
N3 C1 N2 116.0(2) . . ?
C7 C2 C3 120.3(3) . . ?
C7 C2 N1 123.0(3) . . ?
C3 C2 N1 116.6(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O1 C7 C2 115.7(3) . . ?
O1 C7 C6 124.6(3) . . ?
C2 C7 C6 119.7(3) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.5(3) . . ?
C10 C9 N2 120.3(3) . . ?
C14 C9 N2 120.2(3) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O2 C14 C9 114.8(3) . . ?
O2 C14 C13 126.4(4) . . ?
C9 C14 C13 118.8(4) . . ?
C15' C15 O2 83.3(14) . . ?
C15 C15' O2 65.6(13) . . ?
C17 C16 C21 121.2(2) . . ?
C17 C16 N3 122.8(2) . . ?
C21 C16 N3 115.9(2) . . ?
C16 C17 C18 116.7(3) . . ?
C16 C17 Pd1 119.61(19) . . ?
C18 C17 Pd1 123.4(2) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
O3 C21 C20 124.4(3) . . ?
O3 C21 C16 114.8(3) . . ?
C20 C21 C16 120.8(3) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 S1 179.3(3) . . ?
C28 C27 C30 176.4(10) 2_677 . ?
C28 C27 C31 122.3(9) 2_677 1_465 ?
C30 C27 C31 59.4(7) . 1_465 ?
C28 C27 C31 55.9(6) 2_677 2_777 ?
C30 C27 C31 125.6(10) . 2_777 ?
C31 C27 C31 66.4(9) 1_465 2_777 ?
C31 C29 C30 60.3(9) 1_455 1_545 ?
C31 C29 C28 54.9(7) 1_455 . ?
C30 C29 C28 115.2(10) 1_545 . ?
C28 C31 C29 66.6(9) 1_655 1_655 ?
C28 C31 C30 127.9(13) 1_655 1_645 ?
C29 C31 C30 61.4(9) 1_655 1_645 ?
C28 C31 C27 172.9(13) 1_655 1_645 ?
C29 C31 C27 120.4(12) 1_655 1_645 ?
C30 C31 C27 59.0(9) 1_645 1_645 ?
C28 C31 C27 59.4(9) 1_655 2_777 ?
C29 C31 C27 126.0(12) 1_655 2_777 ?
C30 C31 C27 171.3(13) 1_645 2_777 ?
C27 C31 C27 113.6(9) 1_645 2_777 ?
C28 C31 C31 116.0(16) 1_655 2_867 ?
C29 C31 C31 176.6(17) 1_655 2_867 ?
C30 C31 C31 115.8(16) 1_645 2_867 ?
C27 C31 C31 57.0(9) 1_645 2_867 ?
C27 C31 C31 56.6(9) 2_777 2_867 ?
C31 C28 C27 64.7(9) 1_455 2_677 ?
C31 C28 C29 58.5(8) 1_455 . ?
C27 C28 C29 123.2(10) 2_677 . ?
C31 C30 C27 61.6(9) 1_465 . ?
C31 C30 C29 58.2(8) 1_465 1_565 ?
C27 C30 C29 119.7(13) . 1_565 ?

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
C2 N1 C1 N3 164.4(3) . . . . ?
Pd1 N1 C1 N3 -22.1(4) . . . . ?
C2 N1 C1 N2 -18.5(4) . . . . ?
Pd1 N1 C1 N2 155.0(2) . . . . ?
C16 N3 C1 N1 -29.8(4) . . . . ?
C16 N3 C1 N2 152.9(3) . . . . ?
C9 N2 C1 N1 153.6(3) . . . . ?
C9 N2 C1 N3 -29.2(4) . . . . ?
C1 N1 C2 C7 86.7(4) . . . . ?
Pd1 N1 C2 C7 -87.0(3) . . . . ?
C1 N1 C2 C3 -97.2(3) . . . . ?
Pd1 N1 C2 C3 89.2(3) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
N1 C2 C3 C4 -175.5(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C8 O1 C7 C2 164.1(3) . . . . ?
C8 O1 C7 C6 -17.2(5) . . . . ?
C3 C2 C7 O1 177.0(3) . . . . ?
N1 C2 C7 O1 -7.0(4) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
N1 C2 C7 C6 174.2(3) . . . . ?
C5 C6 C7 O1 -176.9(3) . . . . ?
C5 C6 C7 C2 1.8(5) . . . . ?
C1 N2 C9 C10 118.8(4) . . . . ?
C1 N2 C9 C14 -62.5(4) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
N2 C9 C10 C11 178.1(4) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C15 O2 C14 C9 -163.6(6) . . . . ?
C15' O2 C14 C9 168.5(7) . . . . ?
C15 O2 C14 C13 16.1(8) . . . . ?
C15' O2 C14 C13 -11.8(8) . . . . ?
C10 C9 C14 O2 -179.9(4) . . . . ?
N2 C9 C14 O2 1.5(5) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
N2 C9 C14 C13 -178.3(3) . . . . ?
C12 C13 C14 O2 -179.2(4) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C14 O2 C15 C15' -60.1(16) . . . . ?
C14 O2 C15' C15 132.7(13) . . . . ?
C1 N3 C16 C17 44.0(4) . . . . ?
C1 N3 C16 C21 -135.9(3) . . . . ?
C21 C16 C17 C18 5.2(4) . . . . ?
N3 C16 C17 C18 -174.6(2) . . . . ?
C21 C16 C17 Pd1 179.17(19) . . . . ?
N3 C16 C17 Pd1 -0.7(3) . . . . ?
C16 C17 C18 C19 -4.3(4) . . . . ?
Pd1 C17 C18 C19 -178.0(2) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C22 O3 C21 C20 1.6(5) . . . . ?
C22 O3 C21 C16 -178.3(3) . . . . ?
C19 C20 C21 O3 179.2(3) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C17 C16 C21 O3 177.1(2) . . . . ?
N3 C16 C21 O3 -3.0(3) . . . . ?
C17 C16 C21 C20 -2.8(4) . . . . ?
N3 C16 C21 C20 177.1(2) . . . . ?
C30 C29 C28 C31 4.1(13) 1_545 . . 1_455 ?
C31 C29 C28 C27 -1.2(10) 1_455 . . 2_677 ?
C30 C29 C28 C27 2.9(17) 1_545 . . 2_677 ?
C31 C27 C30 C31 5.8(17) 2_777 . . 1_465 ?
C31 C27 C30 C29 2.5(10) 1_465 . . 1_565 ?
C31 C27 C30 C29 8(2) 2_777 . . 1_565 ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1838670'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 N5 Pd S, C7 H8'
_chemical_formula_sum            'C37 H39 N5 Pd S'
_chemical_formula_weight         692.19

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1830(7)
_cell_length_b                   11.6661(5)
_cell_length_c                   14.8821(5)
_cell_angle_alpha                69.549(3)
_cell_angle_beta                 78.925(4)
_cell_angle_gamma                74.569(5)
_cell_volume                     1587.13(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6488
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9284
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            12051
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6488
_reflns_number_gt                5173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6488
_refine_ls_number_parameters     353
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.006

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 0.98843(3) 0.71669(2) 0.73878(2) 0.04342(11) Uani 1 1 d . . . . .
S1 S 0.70832(15) 0.44369(12) 0.74613(10) 0.0777(4) Uani 1 1 d . . . . .
N1 N 1.1016(3) 0.8295(3) 0.7473(2) 0.0452(7) Uani 1 1 d . . . . .
N2 N 1.2008(4) 1.0045(3) 0.6881(3) 0.0586(10) Uani 1 1 d . . . . .
H2 H 1.269530 0.963669 0.720356 0.070 Uiso 1 1 calc R U . . .
N3 N 1.0140(3) 1.0025(3) 0.6229(2) 0.0503(8) Uani 1 1 d . . . . .
H3 H 1.040005 1.056974 0.570962 0.060 Uiso 1 1 calc R U . . .
N4 N 0.8764(4) 0.6008(3) 0.7352(3) 0.0600(10) Uani 1 1 d . . . . .
N5 N 1.1408(4) 0.5498(3) 0.7941(2) 0.0493(8) Uani 1 1 d . . . . .
C1 C 1.1059(4) 0.9420(4) 0.6885(3) 0.0465(9) Uani 1 1 d . . . . .
C2 C 1.1953(4) 0.7771(3) 0.8208(3) 0.0477(10) Uani 1 1 d . . . . .
C3 C 1.1420(5) 0.7747(4) 0.9154(3) 0.0633(12) Uani 1 1 d D . . . .
C4 C 1.2301(6) 0.7125(5) 0.9870(4) 0.0799(16) Uani 1 1 d D . . . .
H4 H 1.197623 0.707516 1.050806 0.096 Uiso 1 1 calc R U . . .
C5 C 1.3637(6) 0.6588(5) 0.9645(4) 0.0791(16) Uani 1 1 d . . . . .
H5 H 1.420527 0.617751 1.013482 0.095 Uiso 1 1 calc R U . . .
C6 C 1.4150(5) 0.6641(4) 0.8723(4) 0.0683(13) Uani 1 1 d D . . . .
H6 H 1.506764 0.628460 0.858924 0.082 Uiso 1 1 calc R U . . .
C7 C 1.3318(4) 0.7225(4) 0.7973(3) 0.0533(10) Uani 1 1 d D . . . .
C8 C 1.3878(8) 0.7269(7) 0.6990(5) 0.0657(18) Uiso 0.62 1 d . . P . .
C8' C 1.0083(11) 0.8369(10) 0.9422(7) 0.052(3) Uiso 0.38 1 d . . P . .
C9 C 1.1927(4) 1.1356(3) 0.6365(3) 0.0502(10) Uani 1 1 d . . . . .
C10 C 1.2631(5) 1.1688(4) 0.5453(3) 0.0613(12) Uani 1 1 d . . . . .
H10 H 1.317600 1.106892 0.520201 0.074 Uiso 1 1 calc R U . . .
C11 C 1.2528(6) 1.2931(5) 0.4914(3) 0.0725(14) Uani 1 1 d . . . . .
H11 H 1.300539 1.316106 0.430303 0.087 Uiso 1 1 calc R U . . .
C12 C 1.1706(5) 1.3818(4) 0.5300(4) 0.0721(14) Uani 1 1 d . . . . .
H12 H 1.161528 1.466032 0.493769 0.087 Uiso 1 1 calc R U . . .
C13 C 1.1022(5) 1.3502(4) 0.6194(4) 0.0700(13) Uani 1 1 d . . . . .
H13 H 1.046741 1.412947 0.643191 0.084 Uiso 1 1 calc R U . . .
C14 C 1.1132(5) 1.2257(4) 0.6763(3) 0.0626(12) Uani 1 1 d . . . . .
C15 C 1.0432(7) 1.1922(7) 0.7763(5) 0.124(3) Uani 1 1 d . . . . .
H15A H 0.958348 1.170910 0.776377 0.186 Uiso 1 1 calc R U . . .
H15B H 1.024995 1.262330 0.799888 0.186 Uiso 1 1 calc R U . . .
H15C H 1.100959 1.121857 0.817121 0.186 Uiso 1 1 calc R U . . .
C16 C 0.8804(4) 0.9846(4) 0.6320(3) 0.0460(9) Uani 1 1 d . . . . .
C17 C 0.8463(4) 0.8690(4) 0.6846(3) 0.0453(9) Uani 1 1 d . . . . .
C18 C 0.7093(4) 0.8635(4) 0.6934(3) 0.0581(11) Uani 1 1 d . . . . .
H18 H 0.682049 0.789009 0.729483 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6128(5) 0.9673(5) 0.6491(4) 0.0690(13) Uani 1 1 d . . . . .
H19 H 0.521808 0.961781 0.655903 0.083 Uiso 1 1 calc R U . . .
C20 C 0.6510(5) 1.0796(4) 0.5947(3) 0.0640(13) Uani 1 1 d . . . . .
H20 H 0.585729 1.147756 0.563897 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7834(4) 1.0907(4) 0.5859(3) 0.0519(10) Uani 1 1 d . . . . .
C22 C 0.8222(5) 1.2146(4) 0.5302(4) 0.0725(14) Uani 1 1 d . . . . .
H22A H 0.741251 1.277334 0.510667 0.109 Uiso 1 1 calc R U . . .
H22B H 0.883912 1.206810 0.474038 0.109 Uiso 1 1 calc R U . . .
H22C H 0.866212 1.238624 0.570262 0.109 Uiso 1 1 calc R U . . .
C23 C 0.8063(5) 0.5351(4) 0.7409(3) 0.0529(10) Uani 1 1 d . . . . .
C24 C 1.2312(5) 0.4975(4) 0.7343(3) 0.0555(11) Uani 1 1 d . . . . .
H24 H 1.223746 0.533304 0.668526 0.067 Uiso 1 1 calc R U . . .
C25 C 1.3358(5) 0.3930(4) 0.7638(4) 0.0646(12) Uani 1 1 d . . . . .
C26 C 1.3423(5) 0.3404(4) 0.8636(4) 0.0680(13) Uani 1 1 d . . . . .
H26 H 1.410469 0.270165 0.886848 0.082 Uiso 1 1 calc R U . . .
C27 C 1.2502(5) 0.3904(4) 0.9275(3) 0.0581(11) Uani 1 1 d . . . . .
C28 C 1.1511(4) 0.4950(4) 0.8893(3) 0.0547(10) Uani 1 1 d . . . . .
H28 H 1.087704 0.529549 0.931897 0.066 Uiso 1 1 calc R U . . .
C29 C 1.4322(6) 0.3390(6) 0.6926(4) 0.098(2) Uani 1 1 d . . . . .
H29A H 1.522828 0.311865 0.712330 0.147 Uiso 1 1 calc R U . . .
H29B H 1.432685 0.401636 0.630221 0.147 Uiso 1 1 calc R U . . .
H29C H 1.403210 0.268847 0.689357 0.147 Uiso 1 1 calc R U . . .
C30 C 1.2554(6) 0.3404(5) 1.0356(4) 0.0907(18) Uani 1 1 d . . . . .
H30A H 1.216273 0.407172 1.062726 0.136 Uiso 1 1 calc R U . . .
H30B H 1.348954 0.306759 1.049070 0.136 Uiso 1 1 calc R U . . .
H30C H 1.204268 0.275642 1.063432 0.136 Uiso 1 1 calc R U . . .
C32 C 1.5257(15) -0.0001(10) 0.9095(8) 0.185(4) Uiso 1 1 d . . . . .
C33 C 1.3934(18) -0.0190(14) 0.9406(14) 0.272(7) Uiso 1 1 d . . . . .
C34 C 1.6015(12) 0.0183(9) 0.9682(9) 0.169(4) Uiso 1 1 d . . . . .
C35 C 1.6873(17) 0.0420(13) 0.8906(11) 0.268(7) Uiso 1 1 d . . . . .


_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 C17 1.996(4) . ?
Pd1 N4 2.007(4) . ?
Pd1 N1 2.014(3) . ?
Pd1 N5 2.154(3) . ?
S1 C23 1.617(5) . ?
N1 C1 1.306(5) . ?
N1 C2 1.450(4) . ?
N2 C1 1.354(5) . ?
N2 C9 1.439(5) . ?
N2 H2 0.8600 . ?
N3 C1 1.358(5) . ?
N3 C16 1.405(5) . ?
N3 H3 0.8600 . ?
N4 C23 1.152(6) . ?
N5 C24 1.334(5) . ?
N5 C28 1.347(5) . ?
C2 C7 1.400(6) . ?
C2 C3 1.400(6) . ?
C3 C4 1.396(5) . ?
C3 C8' 1.417(12) . ?
C4 C5 1.369(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.453(8) . ?
C9 C14 1.382(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.486(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(6) . ?
C16 C21 1.413(5) . ?
C17 C18 1.393(6) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.508(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(7) . ?
C25 C29 1.490(6) . ?
C26 C27 1.371(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(6) . ?
C27 C30 1.514(6) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C34 1.373(13) . ?
C32 C33 1.387(17) . ?
C32 C35 1.78(2) . ?
C32 C34 2.002(15) 2_857 ?
C33 C34 1.371(16) 2_857 ?
C34 C35 1.301(16) . ?

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
C17 Pd1 N4 92.69(16) . . ?
C17 Pd1 N1 88.56(14) . . ?
N4 Pd1 N1 177.98(13) . . ?
C17 Pd1 N5 178.26(13) . . ?
N4 Pd1 N5 86.01(13) . . ?
N1 Pd1 N5 92.77(12) . . ?
C1 N1 C2 116.8(3) . . ?
C1 N1 Pd1 126.0(3) . . ?
C2 N1 Pd1 116.9(2) . . ?
C1 N2 C9 123.5(3) . . ?
C1 N2 H2 118.2 . . ?
C9 N2 H2 118.2 . . ?
C1 N3 C16 126.2(3) . . ?
C1 N3 H3 116.9 . . ?
C16 N3 H3 116.9 . . ?
C23 N4 Pd1 173.9(4) . . ?
C24 N5 C28 117.1(3) . . ?
C24 N5 Pd1 120.7(3) . . ?
C28 N5 Pd1 122.3(3) . . ?
N1 C1 N2 123.0(3) . . ?
N1 C1 N3 120.8(4) . . ?
N2 C1 N3 116.3(3) . . ?
C7 C2 C3 122.2(4) . . ?
C7 C2 N1 119.6(4) . . ?
C3 C2 N1 118.0(4) . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C8' 118.0(6) . . ?
C2 C3 C8' 124.6(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 117.4(4) . . ?
C6 C7 C8 120.3(5) . . ?
C2 C7 C8 122.3(4) . . ?
C14 C9 C10 121.0(4) . . ?
C14 C9 N2 120.6(4) . . ?
C10 C9 N2 118.3(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 117.3(4) . . ?
C9 C14 C15 121.9(5) . . ?
C13 C14 C15 120.8(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 121.7(3) . . ?
C17 C16 C21 122.6(4) . . ?
N3 C16 C21 115.7(4) . . ?
C18 C17 C16 116.9(4) . . ?
C18 C17 Pd1 121.3(3) . . ?
C16 C17 Pd1 121.7(3) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 118.2(4) . . ?
C20 C21 C22 120.1(4) . . ?
C16 C21 C22 121.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 S1 178.5(4) . . ?
N5 C24 C25 124.3(4) . . ?
N5 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C24 C25 C26 116.2(4) . . ?
C24 C25 C29 121.2(4) . . ?
C26 C25 C29 122.7(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.1(4) . . ?
C26 C27 C30 123.6(4) . . ?
C28 C27 C30 119.2(4) . . ?
N5 C28 C27 124.0(4) . . ?
N5 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C32 C33 121.5(14) . . ?
C34 C32 C35 46.5(7) . . ?
C33 C32 C35 166.6(15) . . ?
C34 C32 C34 78.4(10) . 2_857 ?
C33 C32 C34 43.2(8) . 2_857 ?
C35 C32 C34 124.7(11) . 2_857 ?
C34 C33 C32 93.0(13) 2_857 . ?
C35 C34 C33 131.1(17) . 2_857 ?
C35 C34 C32 83.6(12) . . ?
C33 C34 C32 145.3(14) 2_857 . ?
C35 C34 C32 172.9(13) . 2_857 ?
C33 C34 C32 43.8(8) 2_857 2_857 ?
C32 C34 C32 101.6(10) . 2_857 ?
C34 C35 C32 49.9(8) . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1838671'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C29 H34 N7 O3 P Pd S), 2(C7 H8)'
_chemical_formula_sum            'C101 H118 N21 O9 P3 Pd3 S3'
_chemical_formula_weight         2278.45

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.502(5)
_cell_length_b                   14.691(5)
_cell_length_c                   29.759(5)
_cell_angle_alpha                97.088(5)
_cell_angle_beta                 92.815(5)
_cell_angle_gamma                112.468(5)
_cell_volume                     5383(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    78394
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Cuboidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_T_max  0.8571
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3
_diffrn_reflns_number            78394
_diffrn_reflns_av_unetI/netI     0.1557
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             21700
_reflns_number_gt                13404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-1.2'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21700
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.63732(4) 0.87371(4) 0.08174(2) 0.03916(14) Uani 1 1 d . . . . .
Pd2 Pd 0.64370(3) 1.46519(3) 0.20323(2) 0.03465(13) Uani 1 1 d . . . . .
Pd3 Pd 0.44267(3) 1.32329(3) 0.42169(2) 0.03429(13) Uani 1 1 d . . . . .
P1 P 0.65539(13) 0.92319(13) 0.15692(5) 0.0399(4) Uani 1 1 d . . . . .
P2 P 0.50100(12) 1.31919(12) 0.19314(5) 0.0346(3) Uani 1 1 d . . . . .
P3 P 0.58963(12) 1.46449(12) 0.42827(5) 0.0358(3) Uani 1 1 d . . . . .
O1 O 0.4356(4) 0.6408(4) -0.0182(2) 0.0709(15) Uani 1 1 d . . . . .
O2 O 0.5552(6) 0.5009(4) -0.0694(2) 0.0822(18) Uani 1 1 d . . . . .
O3 O 0.9853(4) 0.8453(5) 0.0223(2) 0.0838(19) Uani 1 1 d . . . . .
O4 O 0.9787(4) 1.5868(4) 0.22747(19) 0.0661(15) Uani 1 1 d . . . . .
O5 O 1.0596(4) 1.7177(4) 0.3412(2) 0.0691(15) Uani 1 1 d . . . . .
O6 O 0.5998(4) 1.7212(4) 0.33112(17) 0.0573(13) Uani 1 1 d . . . . .
O7 O 0.4048(4) 1.0343(4) 0.40144(18) 0.0590(13) Uani 1 1 d . . . . .
O8 O 0.2763(5) 0.9051(4) 0.2941(2) 0.0791(18) Uani 1 1 d . . . . .
O9 O 0.1732(4) 1.2749(4) 0.27846(18) 0.0607(14) Uani 1 1 d . . . . .
N1 N 0.6223(4) 0.8119(4) 0.01368(17) 0.0437(13) Uani 1 1 d . . . . .
N2 N 0.6484(5) 0.6897(4) -0.03628(19) 0.0476(13) Uani 1 1 d . . . . .
H2 H 0.580463 0.665233 -0.045106 0.057 Uiso 1 1 calc R U . . .
N3 N 0.7780(4) 0.7837(5) 0.02333(19) 0.0517(15) Uani 1 1 d . . . . .
H3 H 0.802757 0.737595 0.020916 0.062 Uiso 1 1 calc R U . . .
N4 N 0.7675(6) 0.9722(6) 0.2416(2) 0.073(2) Uani 1 1 d . . . . .
N5 N 0.5709(5) 0.8884(5) 0.2386(2) 0.0572(16) Uani 1 1 d . . . . .
N6 N 0.6522(6) 1.0633(5) 0.2257(2) 0.0693(19) Uani 1 1 d . . . . .
N7 N 0.4713(4) 0.8246(5) 0.0839(2) 0.0531(15) Uani 1 1 d . . . . .
N8 N 0.7775(4) 1.5995(4) 0.22291(17) 0.0379(12) Uani 1 1 d . . . . .
N9 N 0.8966(4) 1.7021(4) 0.28491(18) 0.0451(13) Uani 1 1 d . . . . .
H9 H 0.948601 1.692929 0.272202 0.054 Uiso 1 1 calc R U . . .
N10 N 0.7113(4) 1.6321(4) 0.28987(17) 0.0373(11) Uani 1 1 d . . . . .
H10 H 0.723586 1.640871 0.319041 0.045 Uiso 1 1 calc R U . . .
N11 N 0.3153(5) 1.1755(5) 0.1456(2) 0.0561(15) Uani 1 1 d . . . . .
N12 N 0.4376(4) 1.1160(4) 0.1848(2) 0.0461(13) Uani 1 1 d . . . . .
N13 N 0.3286(4) 1.1886(4) 0.22936(18) 0.0432(12) Uani 1 1 d . . . . .
N14 N 0.7410(4) 1.3941(4) 0.1759(2) 0.0506(14) Uani 1 1 d . . . . .
N15 N 0.3223(4) 1.1817(4) 0.40337(17) 0.0350(11) Uani 1 1 d . . . . .
N16 N 0.2413(4) 1.0487(4) 0.3434(2) 0.0492(14) Uani 1 1 d . . . . .
H16 H 0.255693 1.010055 0.359692 0.059 Uiso 1 1 calc R U . . .
N17 N 0.2882(4) 1.2122(4) 0.33049(17) 0.0379(11) Uani 1 1 d . . . . .
H17 H 0.284901 1.190872 0.301989 0.045 Uiso 1 1 calc R U . . .
N18 N 0.8121(4) 1.5411(5) 0.4397(2) 0.0544(15) Uani 1 1 d . . . . .
N19 N 0.7277(4) 1.6147(4) 0.38727(19) 0.0468(13) Uani 1 1 d . . . . .
N20 N 0.7252(5) 1.6525(5) 0.4692(2) 0.0586(16) Uani 1 1 d . . . . .
N21 N 0.5199(4) 1.2747(4) 0.4701(2) 0.0515(14) Uani 1 1 d . . . . .
S1 S 0.2763(2) 0.7984(3) 0.11811(14) 0.1267(12) Uani 1 1 d . . . . .
S2 S 0.87914(17) 1.29701(18) 0.15975(9) 0.0787(7) Uani 1 1 d . . . . .
S3 S 0.6501(2) 1.26959(19) 0.54439(9) 0.0832(7) Uani 1 1 d . . . . .
C1 C 0.6816(5) 0.7640(5) 0.0001(2) 0.0404(14) Uani 1 1 d . . . . .
C2 C 0.5354(5) 0.8125(5) -0.0159(2) 0.0444(16) Uani 1 1 d . . . . .
C3 C 0.5431(6) 0.9018(6) -0.0273(2) 0.0553(18) Uani 1 1 d . . . . .
H3A H 0.605337 0.958324 -0.017476 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4588(8) 0.9097(8) -0.0536(3) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.464680 0.971192 -0.060870 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3695(7) 0.8281(9) -0.0681(3) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.314272 0.833652 -0.086030 0.090 Uiso 1 1 calc R U . . .
C6 C 0.3576(7) 0.7386(8) -0.0574(3) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.294533 0.683223 -0.067854 0.087 Uiso 1 1 calc R U . . .
C7 C 0.4392(6) 0.7285(6) -0.0308(2) 0.0572(19) Uani 1 1 d . . . . .
C8 C 0.3405(8) 0.5502(8) -0.0328(5) 0.123(5) Uani 1 1 d . . . . .
H8A H 0.350008 0.495448 -0.021376 0.184 Uiso 1 1 calc R U . . .
H8B H 0.278679 0.558250 -0.021299 0.184 Uiso 1 1 calc R U . . .
H8C H 0.329816 0.536895 -0.065491 0.184 Uiso 1 1 calc R U . . .
C9 C 0.7101(6) 0.6478(6) -0.0614(2) 0.0517(17) Uani 1 1 d . . . . .
C10 C 0.8120(7) 0.7022(7) -0.0713(3) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.842307 0.769816 -0.059557 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8702(13) 0.6656(11) -0.0962(5) 0.129(6) Uani 1 1 d . . . . .
H11 H 0.939572 0.705374 -0.101603 0.154 Uiso 1 1 calc R U . . .
C12 C 0.8275(13) 0.5744(17) -0.1123(5) 0.166(8) Uani 1 1 d . . . . .
H12 H 0.868416 0.548301 -0.129831 0.200 Uiso 1 1 calc R U . . .
C13 C 0.7189(13) 0.5054(10) -0.1059(4) 0.130(5) Uani 1 1 d . . . . .
H13 H 0.691809 0.438651 -0.118977 0.156 Uiso 1 1 calc R U . . .
C14 C 0.6572(8) 0.5453(7) -0.0790(3) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.4945(10) 0.3992(7) -0.0865(4) 0.114(4) Uani 1 1 d . . . . .
H15A H 0.423769 0.379565 -0.076442 0.170 Uiso 1 1 calc R U . . .
H15B H 0.488561 0.389586 -0.119129 0.170 Uiso 1 1 calc R U . . .
H15C H 0.529794 0.359500 -0.075401 0.170 Uiso 1 1 calc R U . . .
C16 C 0.8418(5) 0.8766(6) 0.0518(2) 0.0491(17) Uani 1 1 d . . . . .
C17 C 0.7960(5) 0.9300(5) 0.0790(2) 0.0453(15) Uani 1 1 d . . . . .
C18 C 0.8672(5) 1.0256(6) 0.1015(3) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.839389 1.066885 0.117895 0.073 Uiso 1 1 calc R U . . .
C19 C 0.9759(7) 1.0580(7) 0.0994(3) 0.080(3) Uani 1 1 d . . . . .
H19 H 1.020334 1.120233 0.115190 0.096 Uiso 1 1 calc R U . . .
C20 C 1.0222(6) 1.0016(8) 0.0747(3) 0.077(3) Uani 1 1 d . . . . .
H20 H 1.096585 1.023580 0.074840 0.093 Uiso 1 1 calc R U . . .
C21 C 0.9545(6) 0.9119(7) 0.0499(3) 0.067(2) Uani 1 1 d . . . . .
C22 C 1.0979(7) 0.8815(10) 0.0149(4) 0.123(5) Uani 1 1 d . . . . .
H22A H 1.111252 0.830810 -0.004328 0.184 Uiso 1 1 calc R U . . .
H22B H 1.116156 0.939965 0.000503 0.184 Uiso 1 1 calc R U . . .
H22C H 1.141192 0.897740 0.043595 0.184 Uiso 1 1 calc R U . . .
C23 C 0.7758(6) 0.9366(7) 0.1940(2) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.782411 0.872814 0.192009 0.073 Uiso 1 1 calc R U . . .
H23B H 0.839847 0.983583 0.183627 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5521(6) 0.8456(6) 0.1911(2) 0.0573(18) Uani 1 1 d . . . . .
H24A H 0.481225 0.838813 0.179014 0.069 Uiso 1 1 calc R U . . .
H24B H 0.553119 0.779454 0.188320 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6445(7) 1.0418(6) 0.1758(2) 0.0584(19) Uani 1 1 d . . . . .
H25A H 0.701583 1.094988 0.164726 0.070 Uiso 1 1 calc R U . . .
H25B H 0.576091 1.039680 0.162954 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6754(7) 0.9008(7) 0.2593(3) 0.071(2) Uani 1 1 d . . . . .
H26A H 0.681058 0.836459 0.255048 0.085 Uiso 1 1 calc R U . . .
H26B H 0.679470 0.921699 0.291754 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5635(7) 0.9847(7) 0.2432(3) 0.073(3) Uani 1 1 d . . . . .
H27A H 0.562110 1.006730 0.275215 0.087 Uiso 1 1 calc R U . . .
H27B H 0.495742 0.977052 0.227296 0.087 Uiso 1 1 calc R U . . .
C28 C 0.7562(8) 1.0692(7) 0.2461(3) 0.085(3) Uani 1 1 d . . . . .
H28A H 0.765279 1.096249 0.278133 0.102 Uiso 1 1 calc R U . . .
H28B H 0.813561 1.115184 0.231746 0.102 Uiso 1 1 calc R U . . .
C29 C 0.3917(6) 0.8136(6) 0.0968(3) 0.0607(19) Uani 1 1 d . . . . .
C30 C 0.7950(5) 1.6435(5) 0.2651(2) 0.0377(14) Uani 1 1 d . . . . .
C31 C 0.8514(5) 1.6305(5) 0.1895(2) 0.0432(15) Uani 1 1 d . . . . .
C32 C 0.8203(7) 1.6683(6) 0.1531(2) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.755053 1.676096 0.151962 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8859(9) 1.6943(8) 0.1187(3) 0.098(4) Uani 1 1 d . . . . .
H33 H 0.864913 1.719585 0.094402 0.118 Uiso 1 1 calc R U . . .
C34 C 0.9827(8) 1.6827(9) 0.1203(4) 0.099(4) Uani 1 1 d . . . . .
H34 H 1.027446 1.701642 0.097464 0.119 Uiso 1 1 calc R U . . .
C35 C 1.0131(7) 1.6440(8) 0.1550(3) 0.079(3) Uani 1 1 d . . . . .
H35 H 1.076919 1.633709 0.154860 0.095 Uiso 1 1 calc R U . . .
C36 C 0.9506(5) 1.6198(6) 0.1903(3) 0.0552(18) Uani 1 1 d . . . . .
C37 C 1.0624(7) 1.5508(7) 0.2257(4) 0.095(3) Uani 1 1 d . . . . .
H37A H 1.073514 1.530039 0.254246 0.142 Uiso 1 1 calc R U . . .
H37B H 1.042650 1.495076 0.201691 0.142 Uiso 1 1 calc R U . . .
H37C H 1.127737 1.602784 0.220045 0.142 Uiso 1 1 calc R U . . .
C38 C 0.9259(5) 1.7751(5) 0.3234(2) 0.0451(15) Uani 1 1 d . . . . .
C39 C 0.8766(6) 1.8393(6) 0.3323(3) 0.0588(19) Uani 1 1 d . . . . .
H39 H 0.818831 1.834860 0.312499 0.071 Uiso 1 1 calc R U . . .
C40 C 0.9127(7) 1.9125(6) 0.3713(3) 0.076(2) Uani 1 1 d . . . . .
H40 H 0.878749 1.956521 0.377184 0.091 Uiso 1 1 calc R U . . .
C41 C 0.9966(8) 1.9194(7) 0.4005(3) 0.082(3) Uani 1 1 d . . . . .
H41 H 1.018529 1.966968 0.426587 0.098 Uiso 1 1 calc R U . . .
C42 C 1.0480(7) 1.8585(7) 0.3921(3) 0.075(3) Uani 1 1 d . . . . .
H42 H 1.106568 1.864903 0.411906 0.091 Uiso 1 1 calc R U . . .
C43 C 1.0134(5) 1.7838(6) 0.3528(2) 0.0522(18) Uani 1 1 d . . . . .
C44 C 1.1469(8) 1.7182(10) 0.3698(4) 0.119(4) Uani 1 1 d . . . . .
H44A H 1.169777 1.667340 0.356699 0.178 Uiso 1 1 calc R U . . .
H44B H 1.205633 1.782087 0.372649 0.178 Uiso 1 1 calc R U . . .
H44C H 1.124445 1.705516 0.399273 0.178 Uiso 1 1 calc R U . . .
C45 C 0.6035(5) 1.6065(4) 0.2705(2) 0.0351(13) Uani 1 1 d . . . . .
C46 C 0.5585(5) 1.5379(4) 0.2310(2) 0.0389(14) Uani 1 1 d . . . . .
C47 C 0.4563(5) 1.5268(5) 0.2127(3) 0.0497(17) Uani 1 1 d . . . . .
H47 H 0.424148 1.484207 0.185602 0.060 Uiso 1 1 calc R U . . .
C48 C 0.4031(6) 1.5807(6) 0.2358(3) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.335359 1.572634 0.223090 0.076 Uiso 1 1 calc R U . . .
C49 C 0.4439(5) 1.6431(6) 0.2751(3) 0.0550(18) Uani 1 1 d . . . . .
H49 H 0.405029 1.675802 0.289966 0.066 Uiso 1 1 calc R U . . .
C50 C 0.5465(5) 1.6569(5) 0.2926(2) 0.0423(15) Uani 1 1 d . . . . .
C51 C 0.5463(7) 1.7768(7) 0.3552(3) 0.081(3) Uani 1 1 d . . . . .
H51A H 0.592647 1.818838 0.381449 0.121 Uiso 1 1 calc R U . . .
H51B H 0.529486 1.817244 0.335529 0.121 Uiso 1 1 calc R U . . .
H51C H 0.480939 1.731610 0.364645 0.121 Uiso 1 1 calc R U . . .
C52 C 0.3967(5) 1.2745(6) 0.1436(2) 0.0529(17) Uani 1 1 d . . . . .
H52A H 0.361814 1.321078 0.142666 0.063 Uiso 1 1 calc R U . . .
H52B H 0.430954 1.272558 0.115810 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5331(5) 1.2082(5) 0.1874(2) 0.0421(14) Uani 1 1 d . . . . .
H53A H 0.568970 1.205395 0.160093 0.050 Uiso 1 1 calc R U . . .
H53B H 0.582752 1.213533 0.213240 0.050 Uiso 1 1 calc R U . . .
C54 C 0.4111(5) 1.2917(5) 0.2386(2) 0.0389(14) Uani 1 1 d . . . . .
H54A H 0.453596 1.301042 0.267294 0.047 Uiso 1 1 calc R U . . .
H54B H 0.375598 1.338060 0.241386 0.047 Uiso 1 1 calc R U . . .
C55 C 0.3648(6) 1.1029(6) 0.1442(3) 0.063(2) Uani 1 1 d . . . . .
H55A H 0.404850 1.107240 0.117794 0.076 Uiso 1 1 calc R U . . .
H55B H 0.308252 1.036566 0.140326 0.076 Uiso 1 1 calc R U . . .
C56 C 0.3777(5) 1.1150(5) 0.2248(2) 0.0481(16) Uani 1 1 d . . . . .
H56A H 0.321378 1.049089 0.223201 0.058 Uiso 1 1 calc R U . . .
H56B H 0.426410 1.126867 0.251946 0.058 Uiso 1 1 calc R U . . .
C57 C 0.2600(5) 1.1723(6) 0.1869(3) 0.0547(18) Uani 1 1 d . . . . .
H57A H 0.200594 1.107940 0.184338 0.066 Uiso 1 1 calc R U . . .
H57B H 0.229816 1.222748 0.188668 0.066 Uiso 1 1 calc R U . . .
C58 C 0.7986(5) 1.3534(5) 0.1692(2) 0.0504(17) Uani 1 1 d . . . . .
C59 C 0.2849(5) 1.1489(4) 0.3607(2) 0.0355(13) Uani 1 1 d . . . . .
C60 C 0.3025(5) 1.1144(4) 0.4361(2) 0.0382(13) Uani 1 1 d . . . . .
C61 C 0.2441(6) 1.1287(5) 0.4716(2) 0.0512(17) Uani 1 1 d . . . . .
H61 H 0.213110 1.175348 0.471401 0.061 Uiso 1 1 calc R U . . .
C62 C 0.2314(7) 1.0733(6) 0.5075(3) 0.068(2) Uani 1 1 d . . . . .
H62 H 0.191228 1.082529 0.530784 0.081 Uiso 1 1 calc R U . . .
C63 C 0.2778(7) 1.0062(6) 0.5082(3) 0.068(2) Uani 1 1 d . . . . .
H63 H 0.269030 0.969430 0.532118 0.081 Uiso 1 1 calc R U . . .
C64 C 0.3383(6) 0.9920(6) 0.4737(3) 0.062(2) Uani 1 1 d . . . . .
H64 H 0.371039 0.946821 0.474646 0.074 Uiso 1 1 calc R U . . .
C65 C 0.3497(5) 1.0458(5) 0.4377(2) 0.0486(16) Uani 1 1 d . . . . .
C66 C 0.4625(8) 0.9727(7) 0.4033(4) 0.094(3) Uani 1 1 d . . . . .
H66A H 0.497176 0.971100 0.375953 0.142 Uiso 1 1 calc R U . . .
H66B H 0.515930 0.998490 0.429149 0.142 Uiso 1 1 calc R U . . .
H66C H 0.413797 0.906438 0.405956 0.142 Uiso 1 1 calc R U . . .
C67 C 0.1763(5) 1.0023(5) 0.3022(2) 0.0426(15) Uani 1 1 d . . . . .
C68 C 0.0935(6) 1.0272(6) 0.2875(3) 0.063(2) Uani 1 1 d . . . . .
H68 H 0.078894 1.076789 0.304921 0.076 Uiso 1 1 calc R U . . .
C69 C 0.0310(7) 0.9774(8) 0.2461(4) 0.092(3) Uani 1 1 d . . . . .
H69 H -0.024434 0.995366 0.236205 0.111 Uiso 1 1 calc R U . . .
C70 C 0.0490(7) 0.9049(7) 0.2206(4) 0.087(3) Uani 1 1 d . . . . .
H70 H 0.007317 0.873322 0.193107 0.104 Uiso 1 1 calc R U . . .
C71 C 0.1304(7) 0.8777(6) 0.2357(3) 0.072(2) Uani 1 1 d . . . . .
H71 H 0.142486 0.826428 0.218435 0.086 Uiso 1 1 calc R U . . .
C72 C 0.1933(6) 0.9245(5) 0.2754(3) 0.0518(17) Uani 1 1 d . . . . .
C73 C 0.2983(9) 0.8248(8) 0.2706(5) 0.128(5) Uani 1 1 d . . . . .
H73A H 0.357967 0.818850 0.287087 0.193 Uiso 1 1 calc R U . . .
H73B H 0.235909 0.763803 0.268488 0.193 Uiso 1 1 calc R U . . .
H73C H 0.315939 0.838094 0.240602 0.193 Uiso 1 1 calc R U . . .
C74 C 0.2968(4) 1.3119(4) 0.3435(2) 0.0341(13) Uani 1 1 d . . . . .
C75 C 0.3603(5) 1.3750(5) 0.3812(2) 0.0360(13) Uani 1 1 d . . . . .
C76 C 0.3581(5) 1.4691(5) 0.3908(2) 0.0447(15) Uani 1 1 d . . . . .
H76 H 0.398949 1.512033 0.416587 0.054 Uiso 1 1 calc R U . . .
C77 C 0.2960(6) 1.5011(5) 0.3625(3) 0.0520(17) Uani 1 1 d . . . . .
H77 H 0.295803 1.564491 0.369706 0.062 Uiso 1 1 calc R U . . .
C78 C 0.2359(6) 1.4397(6) 0.3245(3) 0.0525(18) Uani 1 1 d . . . . .
H78 H 0.196340 1.461461 0.305169 0.063 Uiso 1 1 calc R U . . .
C79 C 0.2340(5) 1.3446(5) 0.3149(2) 0.0430(15) Uani 1 1 d . . . . .
C80 C 0.1001(8) 1.2965(9) 0.2489(4) 0.104(4) Uani 1 1 d . . . . .
H80A H 0.064379 1.240443 0.225446 0.156 Uiso 1 1 calc R U . . .
H80B H 0.047584 1.309527 0.266293 0.156 Uiso 1 1 calc R U . . .
H80C H 0.139670 1.354030 0.235403 0.156 Uiso 1 1 calc R U . . .
C81 C 0.7184(5) 1.4471(5) 0.4379(2) 0.0452(15) Uani 1 1 d . . . . .
H81A H 0.720049 1.421365 0.466326 0.054 Uiso 1 1 calc R U . . .
H81B H 0.721940 1.398510 0.413524 0.054 Uiso 1 1 calc R U . . .
C82 C 0.6211(5) 1.5303(5) 0.3789(2) 0.0429(15) Uani 1 1 d . . . . .
H82A H 0.620625 1.484001 0.352545 0.051 Uiso 1 1 calc R U . . .
H82B H 0.565891 1.555200 0.372105 0.051 Uiso 1 1 calc R U . . .
C83 C 0.6180(6) 1.5743(5) 0.4721(2) 0.0540(17) Uani 1 1 d . . . . .
H83A H 0.563099 1.600914 0.468010 0.065 Uiso 1 1 calc R U . . .
H83B H 0.615510 1.554440 0.502085 0.065 Uiso 1 1 calc R U . . .
C84 C 0.8152(5) 1.5789(6) 0.3970(2) 0.0530(17) Uani 1 1 d . . . . .
H84A H 0.809895 1.526561 0.372513 0.064 Uiso 1 1 calc R U . . .
H84B H 0.884338 1.633482 0.397159 0.064 Uiso 1 1 calc R U . . .
C85 C 0.7316(6) 1.6869(5) 0.4251(3) 0.0564(18) Uani 1 1 d . . . . .
H85A H 0.672490 1.707668 0.419700 0.068 Uiso 1 1 calc R U . . .
H85B H 0.798170 1.745052 0.426408 0.068 Uiso 1 1 calc R U . . .
C86 C 0.8116(6) 1.6170(6) 0.4758(3) 0.064(2) Uani 1 1 d . . . . .
H86A H 0.880211 1.673414 0.478697 0.076 Uiso 1 1 calc R U . . .
H86B H 0.805610 1.590342 0.504276 0.076 Uiso 1 1 calc R U . . .
C87 C 0.5731(5) 1.2713(5) 0.5012(2) 0.0439(15) Uani 1 1 d . . . . .
C88 C 0.9443(7) 1.6936(8) 0.5870(3) 0.074(3) Uani 1 1 d . . . . .
H88 H 0.893281 1.672495 0.607483 0.089 Uiso 1 1 calc R U . . .
C89 C 0.9745(8) 1.7888(8) 0.5767(4) 0.088(3) Uani 1 1 d . . . . .
H89 H 0.944680 1.830791 0.590960 0.105 Uiso 1 1 calc R U . . .
C90 C 1.0477(8) 1.8233(9) 0.5460(4) 0.099(3) Uani 1 1 d . . . . .
H90 H 1.064357 1.886360 0.537970 0.119 Uiso 1 1 calc R U . . .
C91 C 1.0935(8) 1.7644(9) 0.5281(4) 0.093(3) Uani 1 1 d . . . . .
H91 H 1.145309 1.787711 0.508224 0.111 Uiso 1 1 calc R U . . .
C92 C 1.0666(7) 1.6690(9) 0.5381(3) 0.090(3) Uani 1 1 d . . . . .
H92 H 1.101394 1.630185 0.524973 0.108 Uiso 1 1 calc R U . . .
C93 C 0.9876(7) 1.6285(7) 0.5678(3) 0.072(2) Uani 1 1 d . . . . .
C94 C 0.9547(9) 1.5265(9) 0.5801(4) 0.105(4) Uani 1 1 d . . . . .
H94A H 0.992509 1.491789 0.563617 0.158 Uiso 1 1 calc R U . . .
H94B H 0.971916 1.531270 0.612173 0.158 Uiso 1 1 calc R U . . .
H94C H 0.878516 1.490724 0.572300 0.158 Uiso 1 1 calc R U . . .
C95 C 0.6758(7) 1.3251(8) 0.3100(3) 0.078(3) Uani 1 1 d . . . . .
H95 H 0.659760 1.365049 0.291380 0.093 Uiso 1 1 calc R U . . .
C96 C 0.5967(9) 1.2638(8) 0.3324(3) 0.087(3) Uani 1 1 d . . . . .
H96 H 0.527486 1.262859 0.328681 0.104 Uiso 1 1 calc R U . . .
C97 C 0.6167(11) 1.2056(8) 0.3595(4) 0.097(3) Uani 1 1 d . . . . .
H97 H 0.561545 1.164123 0.374065 0.116 Uiso 1 1 calc R U . . .
C98 C 0.7187(15) 1.2065(10) 0.3659(4) 0.129(6) Uani 1 1 d . . . . .
H98 H 0.732933 1.166857 0.385176 0.155 Uiso 1 1 calc R U . . .
C99 C 0.8041(10) 1.2701(10) 0.3422(4) 0.096(4) Uani 1 1 d . . . . .
H99 H 0.873196 1.270797 0.345822 0.115 Uiso 1 1 calc R U . . .
C100 C 0.7812(7) 1.3279(8) 0.3150(3) 0.081(3) Uani 1 1 d . . . . .
C101 C 0.8700(9) 1.3993(10) 0.2925(4) 0.129(5) Uani 1 1 d . . . . .
H10B H 0.840731 1.434638 0.274371 0.193 Uiso 1 1 calc R U . . .
H10C H 0.924094 1.445969 0.315408 0.193 Uiso 1 1 calc R U . . .
H10D H 0.901781 1.362702 0.273342 0.193 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 C17 1.990(6) . ?
Pd1 N1 2.082(5) . ?
Pd1 N7 2.083(6) . ?
Pd1 P1 2.2368(17) . ?
Pd2 C46 1.990(6) . ?
Pd2 N8 2.094(5) . ?
Pd2 N14 2.102(5) . ?
Pd2 P2 2.2424(18) . ?
Pd3 C75 2.002(6) . ?
Pd3 N15 2.077(5) . ?
Pd3 N21 2.085(5) . ?
Pd3 P3 2.2347(18) . ?
P1 C25 1.827(7) . ?
P1 C23 1.850(7) . ?
P1 C24 1.869(7) . ?
P2 C53 1.832(6) . ?
P2 C54 1.840(6) . ?
P2 C52 1.854(7) . ?
P3 C82 1.837(6) . ?
P3 C83 1.848(7) . ?
P3 C81 1.865(6) . ?
O1 C7 1.369(9) . ?
O1 C8 1.452(11) . ?
O2 C14 1.343(11) . ?
O2 C15 1.414(10) . ?
O3 C21 1.395(10) . ?
O3 C22 1.445(9) . ?
O4 C36 1.353(9) . ?
O4 C37 1.421(8) . ?
O5 C43 1.361(9) . ?
O5 C44 1.416(9) . ?
O6 C50 1.362(8) . ?
O6 C51 1.436(8) . ?
O7 C65 1.370(8) . ?
O7 C66 1.405(8) . ?
O8 C72 1.367(8) . ?
O8 C73 1.433(10) . ?
O9 C79 1.377(8) . ?
O9 C80 1.438(8) . ?
N1 C1 1.300(8) . ?
N1 C2 1.435(7) . ?
N2 C1 1.360(8) . ?
N2 C9 1.405(8) . ?
N2 H2 0.8600 . ?
N3 C1 1.353(8) . ?
N3 C16 1.437(9) . ?
N3 H3 0.8600 . ?
N4 C26 1.458(10) . ?
N4 C23 1.475(10) . ?
N4 C28 1.481(12) . ?
N5 C24 1.442(9) . ?
N5 C27 1.446(10) . ?
N5 C26 1.446(9) . ?
N6 C25 1.468(9) . ?
N6 C28 1.469(11) . ?
N6 C27 1.482(11) . ?
N7 C29 1.119(8) . ?
N8 C30 1.305(8) . ?
N8 C31 1.433(7) . ?
N9 C30 1.365(8) . ?
N9 C38 1.396(8) . ?
N9 H9 0.8600 . ?
N10 C30 1.348(7) . ?
N10 C45 1.427(7) . ?
N10 H10 0.8600 . ?
N11 C55 1.457(9) . ?
N11 C52 1.460(9) . ?
N11 C57 1.466(9) . ?
N12 C53 1.461(8) . ?
N12 C55 1.466(9) . ?
N12 C56 1.468(8) . ?
N13 C56 1.465(8) . ?
N13 C57 1.467(9) . ?
N13 C54 1.479(8) . ?
N14 C58 1.159(8) . ?
N15 C59 1.303(8) . ?
N15 C60 1.436(7) . ?
N16 C59 1.378(8) . ?
N16 C67 1.402(8) . ?
N16 H16 0.8600 . ?
N17 C59 1.362(7) . ?
N17 C74 1.426(7) . ?
N17 H17 0.8600 . ?
N18 C84 1.446(9) . ?
N18 C86 1.451(10) . ?
N18 C81 1.466(8) . ?
N19 C85 1.432(9) . ?
N19 C82 1.482(8) . ?
N19 C84 1.495(8) . ?
N20 C85 1.459(9) . ?
N20 C86 1.463(9) . ?
N20 C83 1.479(9) . ?
N21 C87 1.162(8) . ?
S1 C29 1.657(8) . ?
S2 C58 1.616(7) . ?
S3 C87 1.622(7) . ?
C2 C3 1.362(10) . ?
C2 C7 1.411(10) . ?
C3 C4 1.399(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.339(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.343(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(10) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.370(11) . ?
C9 C14 1.413(11) . ?
C10 C11 1.319(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.26(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.47(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(14) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.385(9) . ?
C16 C21 1.415(9) . ?
C17 C18 1.421(10) . ?
C18 C19 1.366(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(12) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C32 1.393(9) . ?
C31 C36 1.407(9) . ?
C32 C33 1.381(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.355(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(10) . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.355(9) . ?
C38 C43 1.389(9) . ?
C39 C40 1.408(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.358(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.334(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.424(12) . ?
C42 H42 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.392(9) . ?
C45 C50 1.393(8) . ?
C46 C47 1.399(8) . ?
C47 C48 1.402(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.341(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(9) . ?
C49 H49 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C60 C65 1.386(9) . ?
C60 C61 1.391(9) . ?
C61 C62 1.399(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.357(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.389(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.387(9) . ?
C64 H64 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.369(9) . ?
C67 C72 1.410(9) . ?
C68 C69 1.403(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.337(14) . ?
C69 H69 0.9300 . ?
C70 C71 1.379(12) . ?
C70 H70 0.9300 . ?
C71 C72 1.358(11) . ?
C71 H71 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.377(9) . ?
C74 C79 1.418(8) . ?
C75 C76 1.388(8) . ?
C76 C77 1.401(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.360(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.382(9) . ?
C78 H78 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C88 C89 1.378(13) . ?
C88 C93 1.383(12) . ?
C88 H88 0.9300 . ?
C89 C90 1.375(15) . ?
C89 H89 0.9300 . ?
C90 C91 1.321(14) . ?
C90 H90 0.9300 . ?
C91 C92 1.382(14) . ?
C91 H91 0.9300 . ?
C92 C93 1.417(13) . ?
C92 H92 0.9300 . ?
C93 C94 1.489(14) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.371(13) . ?
C95 C100 1.408(11) . ?
C95 H95 0.9300 . ?
C96 C97 1.334(14) . ?
C96 H96 0.9300 . ?
C97 C98 1.374(16) . ?
C97 H97 0.9300 . ?
C98 C99 1.454(18) . ?
C98 H98 0.9300 . ?
C99 C100 1.349(14) . ?
C99 H99 0.9300 . ?
C100 C101 1.509(14) . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Pd1 N1 87.3(2) . . ?
C17 Pd1 N7 175.9(3) . . ?
N1 Pd1 N7 93.3(2) . . ?
C17 Pd1 P1 92.4(2) . . ?
N1 Pd1 P1 172.98(15) . . ?
N7 Pd1 P1 87.52(17) . . ?
C46 Pd2 N8 85.5(2) . . ?
C46 Pd2 N14 177.0(2) . . ?
N8 Pd2 N14 91.6(2) . . ?
C46 Pd2 P2 92.04(18) . . ?
N8 Pd2 P2 171.52(14) . . ?
N14 Pd2 P2 90.63(16) . . ?
C75 Pd3 N15 88.8(2) . . ?
C75 Pd3 N21 173.3(2) . . ?
N15 Pd3 N21 91.9(2) . . ?
C75 Pd3 P3 91.84(18) . . ?
N15 Pd3 P3 166.96(14) . . ?
N21 Pd3 P3 88.98(16) . . ?
C25 P1 C23 100.8(4) . . ?
C25 P1 C24 97.4(4) . . ?
C23 P1 C24 97.2(4) . . ?
C25 P1 Pd1 116.8(2) . . ?
C23 P1 Pd1 122.0(2) . . ?
C24 P1 Pd1 118.1(3) . . ?
C53 P2 C54 99.6(3) . . ?
C53 P2 C52 95.9(3) . . ?
C54 P2 C52 98.4(3) . . ?
C53 P2 Pd2 115.2(2) . . ?
C54 P2 Pd2 118.4(2) . . ?
C52 P2 Pd2 124.5(2) . . ?
C82 P3 C83 97.8(3) . . ?
C82 P3 C81 98.3(3) . . ?
C83 P3 C81 99.0(3) . . ?
C82 P3 Pd3 118.9(2) . . ?
C83 P3 Pd3 124.4(2) . . ?
C81 P3 Pd3 113.8(2) . . ?
C7 O1 C8 119.3(7) . . ?
C14 O2 C15 120.2(8) . . ?
C21 O3 C22 115.6(8) . . ?
C36 O4 C37 118.7(7) . . ?
C43 O5 C44 120.1(8) . . ?
C50 O6 C51 118.2(6) . . ?
C65 O7 C66 117.9(6) . . ?
C72 O8 C73 117.5(8) . . ?
C79 O9 C80 120.2(6) . . ?
C1 N1 C2 121.4(5) . . ?
C1 N1 Pd1 120.4(4) . . ?
C2 N1 Pd1 117.6(4) . . ?
C1 N2 C9 128.7(6) . . ?
C1 N2 H2 115.6 . . ?
C9 N2 H2 115.6 . . ?
C1 N3 C16 124.3(5) . . ?
C1 N3 H3 117.8 . . ?
C16 N3 H3 117.8 . . ?
C26 N4 C23 111.2(7) . . ?
C26 N4 C28 108.5(7) . . ?
C23 N4 C28 111.3(6) . . ?
C24 N5 C27 109.4(6) . . ?
C24 N5 C26 112.5(6) . . ?
C27 N5 C26 108.8(7) . . ?
C25 N6 C28 110.5(6) . . ?
C25 N6 C27 110.2(7) . . ?
C28 N6 C27 109.4(7) . . ?
C29 N7 Pd1 160.5(6) . . ?
C30 N8 C31 124.1(5) . . ?
C30 N8 Pd2 119.4(4) . . ?
C31 N8 Pd2 116.1(4) . . ?
C30 N9 C38 127.6(5) . . ?
C30 N9 H9 116.2 . . ?
C38 N9 H9 116.2 . . ?
C30 N10 C45 123.8(5) . . ?
C30 N10 H10 118.1 . . ?
C45 N10 H10 118.1 . . ?
C55 N11 C52 110.2(6) . . ?
C55 N11 C57 108.4(6) . . ?
C52 N11 C57 112.4(6) . . ?
C53 N12 C55 110.0(5) . . ?
C53 N12 C56 112.4(5) . . ?
C55 N12 C56 108.1(5) . . ?
C56 N13 C57 107.4(5) . . ?
C56 N13 C54 111.7(5) . . ?
C57 N13 C54 110.9(5) . . ?
C58 N14 Pd2 167.3(6) . . ?
C59 N15 C60 120.7(5) . . ?
C59 N15 Pd3 119.7(4) . . ?
C60 N15 Pd3 117.7(4) . . ?
C59 N16 C67 127.7(5) . . ?
C59 N16 H16 116.2 . . ?
C67 N16 H16 116.2 . . ?
C59 N17 C74 123.6(5) . . ?
C59 N17 H17 118.2 . . ?
C74 N17 H17 118.2 . . ?
C84 N18 C86 108.5(6) . . ?
C84 N18 C81 110.8(6) . . ?
C86 N18 C81 112.0(6) . . ?
C85 N19 C82 111.5(5) . . ?
C85 N19 C84 108.2(6) . . ?
C82 N19 C84 110.8(5) . . ?
C85 N20 C86 107.8(6) . . ?
C85 N20 C83 111.4(6) . . ?
C86 N20 C83 111.9(6) . . ?
C87 N21 Pd3 163.8(5) . . ?
N1 C1 N3 120.5(6) . . ?
N1 C1 N2 122.3(6) . . ?
N3 C1 N2 117.1(5) . . ?
C3 C2 C7 118.0(6) . . ?
C3 C2 N1 117.6(7) . . ?
C7 C2 N1 124.2(6) . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 120.2(9) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
O1 C7 C6 124.9(8) . . ?
O1 C7 C2 115.6(6) . . ?
C6 C7 C2 119.5(8) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 123.3(7) . . ?
C10 C9 C14 121.1(7) . . ?
N2 C9 C14 115.5(7) . . ?
C11 C10 C9 124.6(11) . . ?
C11 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
C12 C11 C10 116.9(15) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 C13 125.8(13) . . ?
C11 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
C14 C13 C12 116.9(11) . . ?
C14 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
O2 C14 C9 115.9(7) . . ?
O2 C14 C13 129.4(10) . . ?
C9 C14 C13 114.6(10) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.5(7) . . ?
C17 C16 N3 122.2(6) . . ?
C21 C16 N3 116.3(6) . . ?
C16 C17 C18 116.3(6) . . ?
C16 C17 Pd1 119.4(5) . . ?
C18 C17 Pd1 124.3(5) . . ?
C19 C18 C17 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 122.5(8) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 117.7(7) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 O3 126.4(7) . . ?
C20 C21 C16 120.7(8) . . ?
O3 C21 C16 112.9(8) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 P1 110.5(5) . . ?
N4 C23 H23A 109.5 . . ?
P1 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N5 C24 P1 112.2(5) . . ?
N5 C24 H24A 109.2 . . ?
P1 C24 H24A 109.2 . . ?
N5 C24 H24B 109.2 . . ?
P1 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N6 C25 P1 111.5(5) . . ?
N6 C25 H25A 109.3 . . ?
P1 C25 H25A 109.3 . . ?
N6 C25 H25B 109.3 . . ?
P1 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N5 C26 N4 115.3(6) . . ?
N5 C26 H26A 108.4 . . ?
N4 C26 H26A 108.4 . . ?
N5 C26 H26B 108.4 . . ?
N4 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
N5 C27 N6 114.8(6) . . ?
N5 C27 H27A 108.6 . . ?
N6 C27 H27A 108.6 . . ?
N5 C27 H27B 108.6 . . ?
N6 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
N6 C28 N4 114.0(7) . . ?
N6 C28 H28A 108.8 . . ?
N4 C28 H28A 108.8 . . ?
N6 C28 H28B 108.8 . . ?
N4 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N7 C29 S1 177.6(8) . . ?
N8 C30 N10 119.7(6) . . ?
N8 C30 N9 121.6(5) . . ?
N10 C30 N9 118.7(6) . . ?
C32 C31 C36 118.6(6) . . ?
C32 C31 N8 117.9(6) . . ?
C36 C31 N8 123.4(6) . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.8(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.7(9) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
O4 C36 C35 124.3(7) . . ?
O4 C36 C31 115.9(6) . . ?
C35 C36 C31 119.8(8) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.3(7) . . ?
C39 C38 N9 123.5(6) . . ?
C43 C38 N9 117.1(6) . . ?
C38 C39 C40 120.0(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.5(8) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.7(8) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.0(8) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
O5 C43 C38 115.8(7) . . ?
O5 C43 C42 124.8(7) . . ?
C38 C43 C42 119.4(7) . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 121.5(6) . . ?
C46 C45 N10 122.5(5) . . ?
C50 C45 N10 116.0(6) . . ?
C45 C46 C47 117.0(6) . . ?
C45 C46 Pd2 118.6(4) . . ?
C47 C46 Pd2 124.3(5) . . ?
C46 C47 C48 119.2(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C49 C48 C47 123.9(6) . . ?
C49 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
C48 C49 C50 117.2(6) . . ?
C48 C49 H49 121.4 . . ?
C50 C49 H49 121.4 . . ?
O6 C50 C49 123.6(6) . . ?
O6 C50 C45 115.4(6) . . ?
C49 C50 C45 121.1(7) . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N11 C52 P2 112.2(4) . . ?
N11 C52 H52A 109.2 . . ?
P2 C52 H52A 109.2 . . ?
N11 C52 H52B 109.2 . . ?
P2 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
N12 C53 P2 112.6(4) . . ?
N12 C53 H53A 109.1 . . ?
P2 C53 H53A 109.1 . . ?
N12 C53 H53B 109.1 . . ?
P2 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
N13 C54 P2 111.9(4) . . ?
N13 C54 H54A 109.2 . . ?
P2 C54 H54A 109.2 . . ?
N13 C54 H54B 109.2 . . ?
P2 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
N11 C55 N12 114.2(6) . . ?
N11 C55 H55A 108.7 . . ?
N12 C55 H55A 108.7 . . ?
N11 C55 H55B 108.7 . . ?
N12 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
N13 C56 N12 114.7(5) . . ?
N13 C56 H56A 108.6 . . ?
N12 C56 H56A 108.6 . . ?
N13 C56 H56B 108.6 . . ?
N12 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
N11 C57 N13 114.6(5) . . ?
N11 C57 H57A 108.6 . . ?
N13 C57 H57A 108.6 . . ?
N11 C57 H57B 108.6 . . ?
N13 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
N14 C58 S2 179.8(8) . . ?
N15 C59 N17 121.6(5) . . ?
N15 C59 N16 122.3(5) . . ?
N17 C59 N16 116.1(6) . . ?
C65 C60 C61 118.5(6) . . ?
C65 C60 N15 123.9(6) . . ?
C61 C60 N15 117.1(5) . . ?
C60 C61 C62 120.5(7) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.5(7) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.6(7) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
O7 C65 C60 115.5(6) . . ?
O7 C65 C64 123.6(6) . . ?
C60 C65 C64 120.9(7) . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N16 122.5(7) . . ?
C68 C67 C72 118.1(7) . . ?
N16 C67 C72 119.3(6) . . ?
C67 C68 C69 119.7(8) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 121.7(8) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C71 119.0(9) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
C72 C71 C70 121.1(9) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 O8 127.0(8) . . ?
C71 C72 C67 120.4(7) . . ?
O8 C72 C67 112.6(6) . . ?
O8 C73 H73A 109.5 . . ?
O8 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O8 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 120.0(6) . . ?
C75 C74 N17 124.2(5) . . ?
C79 C74 N17 115.8(5) . . ?
C74 C75 C76 118.1(5) . . ?
C74 C75 Pd3 118.4(4) . . ?
C76 C75 Pd3 123.4(5) . . ?
C75 C76 C77 121.7(7) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C78 C77 C76 120.1(6) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 119.4(6) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
O9 C79 C78 124.4(6) . . ?
O9 C79 C74 115.0(6) . . ?
C78 C79 C74 120.6(6) . . ?
O9 C80 H80A 109.5 . . ?
O9 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O9 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N18 C81 P3 111.4(4) . . ?
N18 C81 H81A 109.3 . . ?
P3 C81 H81A 109.3 . . ?
N18 C81 H81B 109.3 . . ?
P3 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
N19 C82 P3 111.6(4) . . ?
N19 C82 H82A 109.3 . . ?
P3 C82 H82A 109.3 . . ?
N19 C82 H82B 109.3 . . ?
P3 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
N20 C83 P3 110.9(4) . . ?
N20 C83 H83A 109.5 . . ?
P3 C83 H83A 109.5 . . ?
N20 C83 H83B 109.5 . . ?
P3 C83 H83B 109.5 . . ?
H83A C83 H83B 108.0 . . ?
N18 C84 N19 114.1(5) . . ?
N18 C84 H84A 108.7 . . ?
N19 C84 H84A 108.7 . . ?
N18 C84 H84B 108.7 . . ?
N19 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
N19 C85 N20 115.0(6) . . ?
N19 C85 H85A 108.5 . . ?
N20 C85 H85A 108.5 . . ?
N19 C85 H85B 108.5 . . ?
N20 C85 H85B 108.5 . . ?
H85A C85 H85B 107.5 . . ?
N18 C86 N20 115.0(6) . . ?
N18 C86 H86A 108.5 . . ?
N20 C86 H86A 108.5 . . ?
N18 C86 H86B 108.5 . . ?
N20 C86 H86B 108.5 . . ?
H86A C86 H86B 107.5 . . ?
N21 C87 S3 178.3(6) . . ?
C89 C88 C93 121.8(10) . . ?
C89 C88 H88 119.1 . . ?
C93 C88 H88 119.1 . . ?
C90 C89 C88 121.8(11) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C91 C90 C89 118.0(11) . . ?
C91 C90 H90 121.0 . . ?
C89 C90 H90 121.0 . . ?
C90 C91 C92 121.9(10) . . ?
C90 C91 H91 119.0 . . ?
C92 C91 H91 119.0 . . ?
C91 C92 C93 121.9(9) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C88 C93 C92 114.5(10) . . ?
C88 C93 C94 120.6(9) . . ?
C92 C93 C94 124.8(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C100 120.5(9) . . ?
C96 C95 H95 119.8 . . ?
C100 C95 H95 119.8 . . ?
C97 C96 C95 121.5(11) . . ?
C97 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
C96 C97 C98 120.3(13) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C97 C98 C99 119.5(11) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C100 C99 C98 118.8(10) . . ?
C100 C99 H99 120.6 . . ?
C98 C99 H99 120.6 . . ?
C99 C100 C95 119.5(11) . . ?
C99 C100 C101 119.8(10) . . ?
C95 C100 C101 120.7(10) . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N3 163.2(6) . . . . ?
Pd1 N1 C1 N3 -25.3(8) . . . . ?
C2 N1 C1 N2 -19.7(10) . . . . ?
Pd1 N1 C1 N2 151.8(5) . . . . ?
C16 N3 C1 N1 -24.5(9) . . . . ?
C16 N3 C1 N2 158.2(6) . . . . ?
C9 N2 C1 N1 163.5(6) . . . . ?
C9 N2 C1 N3 -19.3(10) . . . . ?
C1 N1 C2 C3 -116.5(7) . . . . ?
Pd1 N1 C2 C3 71.7(7) . . . . ?
C1 N1 C2 C7 68.9(9) . . . . ?
Pd1 N1 C2 C7 -102.9(7) . . . . ?
C7 C2 C3 C4 -0.9(10) . . . . ?
N1 C2 C3 C4 -175.8(6) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C3 C4 C5 C6 1.3(13) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
C8 O1 C7 C6 -0.4(12) . . . . ?
C8 O1 C7 C2 -178.8(8) . . . . ?
C5 C6 C7 O1 -179.6(8) . . . . ?
C5 C6 C7 C2 -1.3(12) . . . . ?
C3 C2 C7 O1 -179.6(6) . . . . ?
N1 C2 C7 O1 -5.1(10) . . . . ?
C3 C2 C7 C6 1.8(10) . . . . ?
N1 C2 C7 C6 176.4(6) . . . . ?
C1 N2 C9 C10 -37.4(10) . . . . ?
C1 N2 C9 C14 147.0(7) . . . . ?
N2 C9 C10 C11 -177.3(10) . . . . ?
C14 C9 C10 C11 -1.9(14) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C15 O2 C14 C9 178.3(7) . . . . ?
C15 O2 C14 C13 1.2(14) . . . . ?
C10 C9 C14 O2 -176.1(7) . . . . ?
N2 C9 C14 O2 -0.3(10) . . . . ?
C10 C9 C14 C13 1.4(11) . . . . ?
N2 C9 C14 C13 177.2(7) . . . . ?
C12 C13 C14 O2 176.7(10) . . . . ?
C12 C13 C14 C9 -0.4(14) . . . . ?
C1 N3 C16 C17 38.1(9) . . . . ?
C1 N3 C16 C21 -140.9(7) . . . . ?
C21 C16 C17 C18 5.6(10) . . . . ?
N3 C16 C17 C18 -173.4(6) . . . . ?
C21 C16 C17 Pd1 -177.8(5) . . . . ?
N3 C16 C17 Pd1 3.3(9) . . . . ?
C16 C17 C18 C19 -5.9(11) . . . . ?
Pd1 C17 C18 C19 177.6(6) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C19 C20 C21 3.0(15) . . . . ?
C19 C20 C21 O3 178.9(8) . . . . ?
C19 C20 C21 C16 -3.4(13) . . . . ?
C22 O3 C21 C20 -8.7(13) . . . . ?
C22 O3 C21 C16 173.4(7) . . . . ?
C17 C16 C21 C20 -1.0(12) . . . . ?
N3 C16 C21 C20 177.9(7) . . . . ?
C17 C16 C21 O3 177.0(6) . . . . ?
N3 C16 C21 O3 -4.0(9) . . . . ?
C26 N4 C23 P1 62.4(8) . . . . ?
C28 N4 C23 P1 -58.7(8) . . . . ?
C25 P1 C23 N4 47.4(7) . . . . ?
C24 P1 C23 N4 -51.6(7) . . . . ?
Pd1 P1 C23 N4 178.8(5) . . . . ?
C27 N5 C24 P1 62.1(7) . . . . ?
C26 N5 C24 P1 -59.0(7) . . . . ?
C25 P1 C24 N5 -51.6(6) . . . . ?
C23 P1 C24 N5 50.4(6) . . . . ?
Pd1 P1 C24 N5 -177.4(4) . . . . ?
C28 N6 C25 P1 60.2(8) . . . . ?
C27 N6 C25 P1 -60.9(7) . . . . ?
C23 P1 C25 N6 -48.4(7) . . . . ?
C24 P1 C25 N6 50.4(6) . . . . ?
Pd1 P1 C25 N6 177.1(5) . . . . ?
C24 N5 C26 N4 65.4(9) . . . . ?
C27 N5 C26 N4 -56.0(9) . . . . ?
C23 N4 C26 N5 -67.1(9) . . . . ?
C28 N4 C26 N5 55.6(9) . . . . ?
C24 N5 C27 N6 -69.4(8) . . . . ?
C26 N5 C27 N6 53.9(8) . . . . ?
C25 N6 C27 N5 69.0(8) . . . . ?
C28 N6 C27 N5 -52.7(9) . . . . ?
C25 N6 C28 N4 -69.7(9) . . . . ?
C27 N6 C28 N4 51.9(9) . . . . ?
C26 N4 C28 N6 -53.1(9) . . . . ?
C23 N4 C28 N6 69.6(9) . . . . ?
C31 N8 C30 N10 158.5(5) . . . . ?
Pd2 N8 C30 N10 -29.5(7) . . . . ?
C31 N8 C30 N9 -20.7(9) . . . . ?
Pd2 N8 C30 N9 151.3(5) . . . . ?
C45 N10 C30 N8 -23.6(8) . . . . ?
C45 N10 C30 N9 155.7(5) . . . . ?
C38 N9 C30 N8 159.6(6) . . . . ?
C38 N9 C30 N10 -19.6(10) . . . . ?
C30 N8 C31 C32 -113.6(8) . . . . ?
Pd2 N8 C31 C32 74.2(7) . . . . ?
C30 N8 C31 C36 69.9(9) . . . . ?
Pd2 N8 C31 C36 -102.4(7) . . . . ?
C36 C31 C32 C33 0.2(13) . . . . ?
N8 C31 C32 C33 -176.6(8) . . . . ?
C31 C32 C33 C34 0.0(15) . . . . ?
C32 C33 C34 C35 1.4(17) . . . . ?
C33 C34 C35 C36 -3.1(17) . . . . ?
C37 O4 C36 C35 -16.6(12) . . . . ?
C37 O4 C36 C31 164.5(7) . . . . ?
C34 C35 C36 O4 -175.7(9) . . . . ?
C34 C35 C36 C31 3.2(14) . . . . ?
C32 C31 C36 O4 177.2(7) . . . . ?
N8 C31 C36 O4 -6.2(10) . . . . ?
C32 C31 C36 C35 -1.8(11) . . . . ?
N8 C31 C36 C35 174.8(7) . . . . ?
C30 N9 C38 C39 -39.8(11) . . . . ?
C30 N9 C38 C43 142.9(6) . . . . ?
C43 C38 C39 C40 -1.2(11) . . . . ?
N9 C38 C39 C40 -178.4(7) . . . . ?
C38 C39 C40 C41 -0.3(13) . . . . ?
C39 C40 C41 C42 1.7(14) . . . . ?
C40 C41 C42 C43 -1.6(14) . . . . ?
C44 O5 C43 C38 -177.9(7) . . . . ?
C44 O5 C43 C42 1.9(11) . . . . ?
C39 C38 C43 O5 -179.0(6) . . . . ?
N9 C38 C43 O5 -1.5(9) . . . . ?
C39 C38 C43 C42 1.3(10) . . . . ?
N9 C38 C43 C42 178.7(6) . . . . ?
C41 C42 C43 O5 -179.6(7) . . . . ?
C41 C42 C43 C38 0.1(12) . . . . ?
C30 N10 C45 C46 38.9(8) . . . . ?
C30 N10 C45 C50 -138.8(6) . . . . ?
C50 C45 C46 C47 4.2(9) . . . . ?
N10 C45 C46 C47 -173.4(5) . . . . ?
C50 C45 C46 Pd2 -177.5(4) . . . . ?
N10 C45 C46 Pd2 4.9(8) . . . . ?
C45 C46 C47 C48 -2.9(9) . . . . ?
Pd2 C46 C47 C48 178.8(5) . . . . ?
C46 C47 C48 C49 -0.3(11) . . . . ?
C47 C48 C49 C50 2.3(12) . . . . ?
C51 O6 C50 C49 0.7(10) . . . . ?
C51 O6 C50 C45 179.0(6) . . . . ?
C48 C49 C50 O6 177.1(7) . . . . ?
C48 C49 C50 C45 -1.1(10) . . . . ?
C46 C45 C50 O6 179.4(6) . . . . ?
N10 C45 C50 O6 -2.8(8) . . . . ?
C46 C45 C50 C49 -2.3(9) . . . . ?
N10 C45 C50 C49 175.5(6) . . . . ?
C55 N11 C52 P2 -62.3(7) . . . . ?
C57 N11 C52 P2 58.6(7) . . . . ?
C53 P2 C52 N11 52.0(5) . . . . ?
C54 P2 C52 N11 -48.6(6) . . . . ?
Pd2 P2 C52 N11 178.2(4) . . . . ?
C55 N12 C53 P2 62.6(6) . . . . ?
C56 N12 C53 P2 -57.9(6) . . . . ?
C54 P2 C53 N12 47.3(5) . . . . ?
C52 P2 C53 N12 -52.3(5) . . . . ?
Pd2 P2 C53 N12 175.1(4) . . . . ?
C56 N13 C54 P2 58.9(6) . . . . ?
C57 N13 C54 P2 -60.9(5) . . . . ?
C53 P2 C54 N13 -47.7(5) . . . . ?
C52 P2 C54 N13 49.8(5) . . . . ?
Pd2 P2 C54 N13 -173.3(3) . . . . ?
C52 N11 C55 N12 68.0(8) . . . . ?
C57 N11 C55 N12 -55.3(8) . . . . ?
C53 N12 C55 N11 -67.9(7) . . . . ?
C56 N12 C55 N11 55.2(8) . . . . ?
C57 N13 C56 N12 55.4(7) . . . . ?
C54 N13 C56 N12 -66.5(7) . . . . ?
C53 N12 C56 N13 66.0(7) . . . . ?
C55 N12 C56 N13 -55.6(7) . . . . ?
C55 N11 C57 N13 55.7(8) . . . . ?
C52 N11 C57 N13 -66.3(8) . . . . ?
C56 N13 C57 N11 -55.3(7) . . . . ?
C54 N13 C57 N11 67.0(7) . . . . ?
C60 N15 C59 N17 169.8(5) . . . . ?
Pd3 N15 C59 N17 -26.2(7) . . . . ?
C60 N15 C59 N16 -11.1(8) . . . . ?
Pd3 N15 C59 N16 152.9(4) . . . . ?
C74 N17 C59 N15 -21.9(8) . . . . ?
C74 N17 C59 N16 159.0(5) . . . . ?
C67 N16 C59 N15 163.4(6) . . . . ?
C67 N16 C59 N17 -17.5(9) . . . . ?
C59 N15 C60 C65 70.7(8) . . . . ?
Pd3 N15 C60 C65 -93.6(7) . . . . ?
C59 N15 C60 C61 -118.1(7) . . . . ?
Pd3 N15 C60 C61 77.6(6) . . . . ?
C65 C60 C61 C62 -1.4(11) . . . . ?
N15 C60 C61 C62 -173.0(7) . . . . ?
C60 C61 C62 C63 1.0(13) . . . . ?
C61 C62 C63 C64 0.2(13) . . . . ?
C62 C63 C64 C65 -1.1(13) . . . . ?
C66 O7 C65 C60 174.3(7) . . . . ?
C66 O7 C65 C64 -7.1(11) . . . . ?
C61 C60 C65 O7 179.1(6) . . . . ?
N15 C60 C65 O7 -9.8(10) . . . . ?
C61 C60 C65 C64 0.4(11) . . . . ?
N15 C60 C65 C64 171.5(7) . . . . ?
C63 C64 C65 O7 -177.8(7) . . . . ?
C63 C64 C65 C60 0.8(12) . . . . ?
C59 N16 C67 C68 -43.3(10) . . . . ?
C59 N16 C67 C72 139.1(7) . . . . ?
N16 C67 C68 C69 -179.6(8) . . . . ?
C72 C67 C68 C69 -1.9(11) . . . . ?
C67 C68 C69 C70 0.9(15) . . . . ?
C68 C69 C70 C71 0.8(16) . . . . ?
C69 C70 C71 C72 -1.3(14) . . . . ?
C70 C71 C72 O8 -179.9(8) . . . . ?
C70 C71 C72 C67 0.1(12) . . . . ?
C73 O8 C72 C71 -2.3(13) . . . . ?
C73 O8 C72 C67 177.7(8) . . . . ?
C68 C67 C72 C71 1.5(10) . . . . ?
N16 C67 C72 C71 179.2(7) . . . . ?
C68 C67 C72 O8 -178.5(7) . . . . ?
N16 C67 C72 O8 -0.8(9) . . . . ?
C59 N17 C74 C75 39.1(8) . . . . ?
C59 N17 C74 C79 -140.4(6) . . . . ?
C79 C74 C75 C76 1.7(8) . . . . ?
N17 C74 C75 C76 -177.7(5) . . . . ?
C79 C74 C75 Pd3 177.6(4) . . . . ?
N17 C74 C75 Pd3 -1.8(8) . . . . ?
C74 C75 C76 C77 -1.7(9) . . . . ?
Pd3 C75 C76 C77 -177.4(5) . . . . ?
C75 C76 C77 C78 -0.2(11) . . . . ?
C76 C77 C78 C79 2.1(11) . . . . ?
C80 O9 C79 C78 -4.2(10) . . . . ?
C80 O9 C79 C74 175.4(7) . . . . ?
C77 C78 C79 O9 177.6(6) . . . . ?
C77 C78 C79 C74 -2.1(10) . . . . ?
C75 C74 C79 O9 -179.5(5) . . . . ?
N17 C74 C79 O9 0.0(8) . . . . ?
C75 C74 C79 C78 0.2(9) . . . . ?
N17 C74 C79 C78 179.6(5) . . . . ?
C84 N18 C81 P3 -62.0(7) . . . . ?
C86 N18 C81 P3 59.2(7) . . . . ?
C82 P3 C81 N18 50.5(6) . . . . ?
C83 P3 C81 N18 -48.8(6) . . . . ?
Pd3 P3 C81 N18 177.2(4) . . . . ?
C85 N19 C82 P3 -60.6(6) . . . . ?
C84 N19 C82 P3 60.0(6) . . . . ?
C83 P3 C82 N19 50.6(5) . . . . ?
C81 P3 C82 N19 -49.7(5) . . . . ?
Pd3 P3 C82 N19 -172.8(3) . . . . ?
C85 N20 C83 P3 60.8(7) . . . . ?
C86 N20 C83 P3 -59.9(7) . . . . ?
C82 P3 C83 N20 -50.9(5) . . . . ?
C81 P3 C83 N20 48.9(6) . . . . ?
Pd3 P3 C83 N20 175.9(4) . . . . ?
C86 N18 C84 N19 -54.1(8) . . . . ?
C81 N18 C84 N19 69.2(8) . . . . ?
C85 N19 C84 N18 54.5(8) . . . . ?
C82 N19 C84 N18 -68.1(8) . . . . ?
C82 N19 C85 N20 66.9(8) . . . . ?
C84 N19 C85 N20 -55.2(8) . . . . ?
C86 N20 C85 N19 55.5(8) . . . . ?
C83 N20 C85 N19 -67.5(8) . . . . ?
C84 N18 C86 N20 55.3(8) . . . . ?
C81 N18 C86 N20 -67.3(8) . . . . ?
C85 N20 C86 N18 -55.0(8) . . . . ?
C83 N20 C86 N18 67.7(8) . . . . ?
C93 C88 C89 C90 1.5(14) . . . . ?
C88 C89 C90 C91 -3.7(17) . . . . ?
C89 C90 C91 C92 2.7(17) . . . . ?
C90 C91 C92 C93 0.6(16) . . . . ?
C89 C88 C93 C92 1.7(12) . . . . ?
C89 C88 C93 C94 179.0(9) . . . . ?
C91 C92 C93 C88 -2.7(13) . . . . ?
C91 C92 C93 C94 -180.0(9) . . . . ?
C100 C95 C96 C97 0.1(15) . . . . ?
C95 C96 C97 C98 0.7(16) . . . . ?
C96 C97 C98 C99 -1.2(17) . . . . ?
C97 C98 C99 C100 1.0(17) . . . . ?
C98 C99 C100 C95 -0.2(15) . . . . ?
C98 C99 C100 C101 176.1(10) . . . . ?
C96 C95 C100 C99 -0.3(14) . . . . ?
C96 C95 C100 C101 -176.6(9) . . . . ?

_refine_diff_density_max         1.666
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.201

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1838674'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C29 H27 N4 O6 P Pd S),C H2 Cl2, H2 O'
_chemical_formula_sum            'C88 H85 Cl2 N12 O19 P3 Pd3 S3'
_chemical_formula_weight         2193.86

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'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7843(4)
_cell_length_b                   19.7675(6)
_cell_length_c                   23.7030(7)
_cell_angle_alpha                101.376(3)
_cell_angle_beta                 99.035(2)
_cell_angle_gamma                95.764(3)
_cell_volume                     4847.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    19822
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             2228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_T_max  0.7858
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            74879
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19822
_reflns_number_gt                16503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+13.0085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19822
_refine_ls_number_parameters     1172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.009

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 -0.22213(3) -0.33542(2) 0.50118(2) 0.03385(8) Uani 1 1 d . . . . .
Pd2 Pd 0.35804(3) -0.24637(2) 0.84899(2) 0.03203(8) Uani 1 1 d . . . . .
Pd3 Pd 0.09784(3) -0.07246(2) 1.16879(2) 0.03169(8) Uani 1 1 d . . . . .
P1 P -0.25032(10) -0.44741(6) 0.50203(5) 0.0313(2) Uani 1 1 d . . . . .
P2 P 0.39112(10) -0.13555(6) 0.84525(5) 0.0309(2) Uani 1 1 d . . . . .
P3 P 0.11886(11) 0.04129(6) 1.17523(6) 0.0375(3) Uani 1 1 d . . . . .
S1 S -0.55220(14) -0.37168(8) 0.32992(6) 0.0530(3) Uani 1 1 d . . . . .
S2 S 0.55110(19) -0.30845(11) 0.67852(7) 0.0817(6) Uani 1 1 d . . . . .
S3 S 0.42609(17) -0.02217(11) 1.34013(7) 0.0767(5) Uani 1 1 d . . . . .
N1 N -0.1960(4) -0.23006(19) 0.50050(17) 0.0374(9) Uani 1 1 d . . . . .
N2 N -0.0673(4) -0.1351(2) 0.4858(3) 0.0705(16) Uani 1 1 d . . . . .
H2 H -0.134042 -0.122029 0.468412 0.085 Uiso 1 1 calc R U . . .
N3 N 0.0213(4) -0.2223(2) 0.52322(19) 0.0435(10) Uani 1 1 d . . . . .
H3 H 0.089083 -0.212196 0.510016 0.052 Uiso 1 1 calc R U . . .
N4 N -0.3734(4) -0.3502(2) 0.43197(19) 0.0444(10) Uani 1 1 d . . . . .
N5 N 0.3287(4) -0.35110(18) 0.85115(16) 0.0351(8) Uani 1 1 d . . . . .
N6 N 0.1863(5) -0.4530(2) 0.8374(2) 0.0583(13) Uani 1 1 d . . . . .
H6 H 0.238849 -0.475825 0.820316 0.070 Uiso 1 1 calc R U . . .
N7 N 0.1319(4) -0.3462(2) 0.87774(19) 0.0465(10) Uani 1 1 d . . . . .
H7 H 0.054543 -0.365983 0.868943 0.056 Uiso 1 1 calc R U . . .
N8 N 0.4569(4) -0.2699(2) 0.7809(2) 0.0465(10) Uani 1 1 d . . . . .
N9 N 0.0718(3) -0.17922(18) 1.16551(16) 0.0296(7) Uani 1 1 d . . . . .
N10 N -0.0589(4) -0.2708(2) 1.1840(2) 0.0466(10) Uani 1 1 d . . . . .
H10 H 0.007230 -0.282532 1.203124 0.056 Uiso 1 1 calc R U . . .
N11 N -0.1461(4) -0.1868(2) 1.14036(18) 0.0392(9) Uani 1 1 d . . . . .
H11 H -0.216479 -0.199526 1.150500 0.047 Uiso 1 1 calc R U . . .
N12 N 0.2510(4) -0.0591(2) 1.23644(19) 0.0427(9) Uani 1 1 d . . . . .
O1 O -0.2758(4) -0.1972(2) 0.3942(2) 0.0705(12) Uani 1 1 d . . . . .
O2 O -0.0160(8) -0.0986(4) 0.3841(3) 0.131(2) Uani 1 1 d D . . . .
O3 O 0.2267(4) -0.1987(2) 0.60089(18) 0.0613(10) Uani 1 1 d . . . . .
O4 O -0.1320(3) -0.48779(17) 0.49777(19) 0.0522(10) Uani 1 1 d . . . . .
O5 O -0.2996(4) -0.46498(17) 0.55777(15) 0.0472(8) Uani 1 1 d . . . . .
O6 O -0.3553(4) -0.49342(17) 0.45012(16) 0.0524(9) Uani 1 1 d . . . . .
O7 O 0.3116(4) -0.4369(2) 0.74252(17) 0.0629(11) Uani 1 1 d . . . . .
O8 O 0.0216(5) -0.5190(3) 0.7438(3) 0.0998(18) Uani 1 1 d . . . . .
O9 O -0.0172(4) -0.3217(2) 0.95228(19) 0.0645(11) Uani 1 1 d . . . . .
O10 O 0.2709(3) -0.09601(16) 0.84263(17) 0.0440(8) Uani 1 1 d . . . . .
O11 O 0.4896(3) -0.08683(17) 0.89881(15) 0.0473(8) Uani 1 1 d . . . . .
O12 O 0.4490(4) -0.12121(16) 0.79075(15) 0.0460(8) Uani 1 1 d . . . . .
O13 O 0.1456(4) -0.2069(2) 1.27481(16) 0.0606(10) Uani 1 1 d . . . . .
O14 O -0.1179(4) -0.3108(2) 1.27710(19) 0.0678(12) Uani 1 1 d . . . . .
O15 O -0.3448(3) -0.20948(19) 1.05936(17) 0.0553(9) Uani 1 1 d . . . . .
O16 O -0.0052(3) 0.07570(17) 1.1670(2) 0.0557(10) Uani 1 1 d . . . . .
O17 O 0.1945(4) 0.06713(18) 1.1287(2) 0.0599(11) Uani 1 1 d . . . . .
O18 O 0.2004(4) 0.08633(19) 1.23413(19) 0.0690(12) Uani 1 1 d . . . . .
O19 O 0.0164(13) 0.1143(5) 0.3394(4) 0.243(7) Uani 1 1 d . . . . .
C1 C -0.0836(5) -0.1962(2) 0.5031(2) 0.0438(11) Uani 1 1 d . . . . .
C2 C -0.3086(5) -0.1983(2) 0.4893(3) 0.0447(12) Uani 1 1 d . . . . .
C3 C -0.3804(6) -0.1858(3) 0.5325(3) 0.0675(17) Uani 1 1 d . . . . .
H3A H -0.354602 -0.196284 0.568766 0.081 Uiso 1 1 calc R U . . .
C4 C -0.4944(7) -0.1567(4) 0.5208(5) 0.090(3) Uani 1 1 d . . . . .
H4 H -0.543165 -0.146749 0.549733 0.108 Uiso 1 1 calc R U . . .
C5 C -0.5315(7) -0.1435(3) 0.4673(5) 0.084(2) Uani 1 1 d . . . . .
H5 H -0.606196 -0.124352 0.460177 0.101 Uiso 1 1 calc R U . . .
C6 C -0.4653(6) -0.1569(3) 0.4245(4) 0.073(2) Uani 1 1 d . . . . .
H6A H -0.494819 -0.148226 0.387882 0.087 Uiso 1 1 calc R U . . .
C7 C -0.3517(5) -0.1838(3) 0.4347(3) 0.0530(14) Uani 1 1 d . . . . .
C8 C -0.3132(10) -0.1820(5) 0.3384(4) 0.108(3) Uani 1 1 d . . . . .
H8A H -0.251243 -0.193925 0.314482 0.162 Uiso 1 1 calc R U . . .
H8B H -0.393922 -0.208486 0.320048 0.162 Uiso 1 1 calc R U . . .
H8C H -0.319682 -0.133170 0.342966 0.162 Uiso 1 1 calc R U . . .
C9 C 0.0483(6) -0.0904(3) 0.4932(5) 0.094(3) Uani 1 1 d . . . . .
C10 C 0.1219(8) -0.0659(4) 0.5476(7) 0.173(7) Uani 1 1 d . . . . .
H10A H 0.097451 -0.077880 0.580610 0.208 Uiso 1 1 calc R U . . .
C11 C 0.2481(13) -0.0174(6) 0.5522(8) 0.148(6) Uani 1 1 d . . . . .
H11A H 0.308332 0.000262 0.585932 0.178 Uiso 1 1 calc R U . . .
C12 C 0.2542(12) -0.0058(6) 0.5000(8) 0.152(7) Uani 1 1 d . . . . .
H12 H 0.325361 0.025938 0.501909 0.183 Uiso 1 1 calc R U . . .
C13 C 0.1889(12) -0.0256(5) 0.4431(8) 0.147(6) Uani 1 1 d . . . . .
H13 H 0.213634 -0.011420 0.410962 0.177 Uiso 1 1 calc R U . . .
C14 C 0.0798(9) -0.0703(4) 0.4419(6) 0.111(4) Uani 1 1 d . . . . .
C15 C -0.0098(12) -0.0583(8) 0.3280(4) 0.194(8) Uani 1 1 d D . . . .
H15A H -0.093743 -0.051380 0.311908 0.291 Uiso 1 1 calc R U . . .
H15B H 0.025380 -0.086558 0.298377 0.291 Uiso 1 1 calc R U . . .
H15C H 0.042539 -0.014043 0.341929 0.291 Uiso 1 1 calc R U . . .
C16 C 0.0274(4) -0.2655(2) 0.5648(2) 0.0403(11) Uani 1 1 d . . . . .
C17 C -0.0697(5) -0.3172(2) 0.5657(2) 0.0390(10) Uani 1 1 d . . . . .
C18 C -0.0532(5) -0.3512(3) 0.6124(2) 0.0507(13) Uani 1 1 d . . . . .
H18 H -0.118406 -0.383747 0.615950 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0573(6) -0.3375(3) 0.6531(2) 0.0626(16) Uani 1 1 d . . . . .
H19 H 0.066113 -0.362179 0.682763 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1552(6) -0.2881(3) 0.6510(3) 0.0617(16) Uani 1 1 d . . . . .
H20 H 0.229789 -0.279865 0.678495 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1400(5) -0.2509(3) 0.6070(2) 0.0511(13) Uani 1 1 d . . . . .
C22 C 0.3274(9) -0.1702(6) 0.6480(4) 0.129(4) Uani 1 1 d . . . . .
H22A H 0.380581 -0.134359 0.637710 0.194 Uiso 1 1 calc R U . . .
H22B H 0.293859 -0.150766 0.681898 0.194 Uiso 1 1 calc R U . . .
H22C H 0.376331 -0.206176 0.656471 0.194 Uiso 1 1 calc R U . . .
C23 C -0.1540(5) -0.5620(3) 0.4988(3) 0.0591(16) Uani 1 1 d . . . . .
C24 C -0.3211(6) -0.5387(3) 0.5596(2) 0.0519(13) Uani 1 1 d . . . . .
C25 C -0.3791(6) -0.5674(3) 0.4521(2) 0.0528(14) Uani 1 1 d . . . . .
C26 C -0.2912(4) -0.5830(2) 0.5037(2) 0.0356(10) Uani 1 1 d . . . . .
C27 C -0.3189(5) -0.6612(2) 0.5023(2) 0.0471(12) Uani 1 1 d . . . . .
H27A H -0.407440 -0.671972 0.504660 0.056 Uiso 1 1 calc R U . . .
H27B H -0.306422 -0.687087 0.464792 0.056 Uiso 1 1 calc R U . . .
C28 C -0.2386(7) -0.6868(3) 0.5506(3) 0.0641(16) Uani 1 1 d . . . . .
H28A H -0.262574 -0.735978 0.546090 0.096 Uiso 1 1 calc R U . . .
H28B H -0.150721 -0.677927 0.548037 0.096 Uiso 1 1 calc R U . . .
H28C H -0.251970 -0.662777 0.587996 0.096 Uiso 1 1 calc R U . . .
C29 C -0.4470(4) -0.3589(2) 0.3899(2) 0.0349(10) Uani 1 1 d . . . . .
C30 C 0.2188(5) -0.3825(2) 0.8555(2) 0.0401(11) Uani 1 1 d . . . . .
C31 C 0.4278(5) -0.3897(2) 0.8360(2) 0.0412(11) Uani 1 1 d . . . . .
C32 C 0.5382(6) -0.3805(3) 0.8764(3) 0.0604(15) Uani 1 1 d . . . . .
H32 H 0.541972 -0.353700 0.913702 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6432(7) -0.4100(4) 0.8629(4) 0.086(2) Uani 1 1 d . . . . .
H33 H 0.716591 -0.403588 0.890839 0.103 Uiso 1 1 calc R U . . .
C34 C 0.6380(8) -0.4491(4) 0.8074(5) 0.087(3) Uani 1 1 d . . . . .
H34 H 0.708482 -0.469125 0.797925 0.104 Uiso 1 1 calc R U . . .
C35 C 0.5299(7) -0.4587(3) 0.7661(3) 0.0685(19) Uani 1 1 d . . . . .
H35 H 0.527573 -0.484690 0.728603 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4236(6) -0.4294(2) 0.7803(2) 0.0489(13) Uani 1 1 d . . . . .
C37 C 0.3073(9) -0.4676(4) 0.6823(3) 0.087(2) Uani 1 1 d . . . . .
H37A H 0.223279 -0.469689 0.660854 0.130 Uiso 1 1 calc R U . . .
H37B H 0.366179 -0.440000 0.666712 0.130 Uiso 1 1 calc R U . . .
H37C H 0.329698 -0.513880 0.678893 0.130 Uiso 1 1 calc R U . . .
C38 C 0.0728(6) -0.4922(3) 0.8441(3) 0.0577(15) Uani 1 1 d . . . . .
C39 C 0.0512(9) -0.4988(5) 0.8980(4) 0.105(3) Uani 1 1 d . . . . .
H39 H 0.108525 -0.475835 0.931404 0.126 Uiso 1 1 calc R U . . .
C40 C -0.0598(10) -0.5412(5) 0.9026(5) 0.116(3) Uani 1 1 d . . . . .
H40 H -0.078358 -0.543901 0.939172 0.139 Uiso 1 1 calc R U . . .
C41 C -0.1377(9) -0.5773(4) 0.8536(6) 0.109(3) Uani 1 1 d . . . . .
H41 H -0.208347 -0.606626 0.856517 0.130 Uiso 1 1 calc R U . . .
C42 C -0.1149(7) -0.5718(4) 0.8002(5) 0.093(3) Uani 1 1 d . . . . .
H42 H -0.170063 -0.597088 0.766930 0.111 Uiso 1 1 calc R U . . .
C43 C -0.0096(6) -0.5285(3) 0.7945(4) 0.0678(18) Uani 1 1 d . . . . .
C44 C -0.0730(10) -0.5343(7) 0.6929(5) 0.161(5) Uani 1 1 d . . . . .
H44A H -0.036502 -0.524955 0.660388 0.242 Uiso 1 1 calc R U . . .
H44B H -0.107991 -0.582557 0.684986 0.242 Uiso 1 1 calc R U . . .
H44C H -0.138959 -0.505861 0.698824 0.242 Uiso 1 1 calc R U . . .
C45 C 0.1554(5) -0.2783(2) 0.9143(2) 0.0383(10) Uani 1 1 d . . . . .
C46 C 0.2522(4) -0.2267(2) 0.91171(19) 0.0354(10) Uani 1 1 d . . . . .
C47 C 0.2646(5) -0.1643(2) 0.9532(2) 0.0409(11) Uani 1 1 d . . . . .
H47 H 0.330804 -0.129662 0.954565 0.049 Uiso 1 1 calc R U . . .
C49 C 0.0839(6) -0.2021(3) 0.9926(2) 0.0516(13) Uani 1 1 d . . . . .
H49 H 0.026489 -0.193133 1.017765 0.062 Uiso 1 1 calc R U . . .
C48 C 0.1828(6) -0.1519(3) 0.9922(2) 0.0492(13) Uani 1 1 d . . . . .
H48 H 0.194192 -0.109172 1.018600 0.059 Uiso 1 1 calc R U . . .
C50 C 0.0731(5) -0.2657(3) 0.9547(2) 0.0456(12) Uani 1 1 d . . . . .
C51 C -0.0890(8) -0.3166(4) 0.9977(4) 0.102(3) Uani 1 1 d . . . . .
H51A H -0.147959 -0.358259 0.991199 0.153 Uiso 1 1 calc R U . . .
H51B H -0.033184 -0.310748 1.034593 0.153 Uiso 1 1 calc R U . . .
H51C H -0.134505 -0.277206 0.998076 0.153 Uiso 1 1 calc R U . . .
C52 C 0.2924(5) -0.0228(2) 0.8388(3) 0.0498(14) Uani 1 1 d . . . . .
C53 C 0.5098(6) -0.0128(3) 0.8962(3) 0.0551(14) Uani 1 1 d . . . . .
C54 C 0.4752(6) -0.0473(2) 0.7880(2) 0.0505(13) Uani 1 1 d . . . . .
C55 C 0.4337(4) -0.0012(2) 0.8396(2) 0.0378(10) Uani 1 1 d . . . . .
C56 C 0.4611(6) 0.0762(3) 0.8373(3) 0.0537(14) Uani 1 1 d . . . . .
H56A H 0.447217 0.104295 0.873607 0.064 Uiso 1 1 calc R U . . .
H56B H 0.549963 0.086467 0.835264 0.064 Uiso 1 1 calc R U . . .
C57 C 0.3821(7) 0.0982(3) 0.7865(3) 0.0717(19) Uani 1 1 d . . . . .
H57A H 0.405734 0.146891 0.788755 0.108 Uiso 1 1 calc R U . . .
H57B H 0.396843 0.071801 0.750157 0.108 Uiso 1 1 calc R U . . .
H57C H 0.293861 0.089671 0.788588 0.108 Uiso 1 1 calc R U . . .
C58 C 0.4943(5) -0.2853(2) 0.7383(2) 0.0443(12) Uani 1 1 d . . . . .
C59 C -0.0408(4) -0.2116(2) 1.16376(19) 0.0349(10) Uani 1 1 d . . . . .
C60 C 0.1827(4) -0.2110(2) 1.1796(2) 0.0347(10) Uani 1 1 d . . . . .
C61 C 0.2561(5) -0.2267(3) 1.1372(2) 0.0460(12) Uani 1 1 d . . . . .
H61 H 0.231287 -0.218121 1.100155 0.055 Uiso 1 1 calc R U . . .
C62 C 0.3684(6) -0.2558(3) 1.1500(3) 0.0641(17) Uani 1 1 d . . . . .
H62 H 0.417559 -0.267048 1.121498 0.077 Uiso 1 1 calc R U . . .
C63 C 0.4041(6) -0.2673(3) 1.2047(4) 0.074(2) Uani 1 1 d . . . . .
H63 H 0.477721 -0.287010 1.213174 0.089 Uiso 1 1 calc R U . . .
C64 C 0.3348(6) -0.2505(3) 1.2469(3) 0.0613(17) Uani 1 1 d . . . . .
H64 H 0.362257 -0.257899 1.284158 0.074 Uiso 1 1 calc R U . . .
C65 C 0.2230(5) -0.2225(2) 1.2354(2) 0.0444(12) Uani 1 1 d . . . . .
C66 C 0.1855(9) -0.2131(5) 1.3336(3) 0.099(3) Uani 1 1 d . . . . .
H66A H 0.121590 -0.200459 1.356109 0.149 Uiso 1 1 calc R U . . .
H66B H 0.198678 -0.260340 1.333953 0.149 Uiso 1 1 calc R U . . .
H66C H 0.263312 -0.182694 1.350205 0.149 Uiso 1 1 calc R U . . .
C67 C -0.1737(5) -0.3155(2) 1.1774(3) 0.0451(12) Uani 1 1 d . . . . .
C68 C -0.2534(6) -0.3407(3) 1.1242(3) 0.0598(15) Uani 1 1 d . . . . .
H68 H -0.231821 -0.327966 1.090919 0.072 Uiso 1 1 calc R U . . .
C69 C -0.3653(6) -0.3846(3) 1.1195(4) 0.0718(19) Uani 1 1 d . . . . .
H69 H -0.420208 -0.399363 1.083677 0.086 Uiso 1 1 calc R U . . .
C70 C -0.3939(6) -0.4059(4) 1.1682(4) 0.081(2) Uani 1 1 d . . . . .
H70 H -0.467575 -0.436189 1.165051 0.097 Uiso 1 1 calc R U . . .
C71 C -0.3146(6) -0.3828(3) 1.2216(4) 0.069(2) Uani 1 1 d . . . . .
H71 H -0.335364 -0.397458 1.254324 0.083 Uiso 1 1 calc R U . . .
C72 C -0.2035(5) -0.3375(3) 1.2270(3) 0.0520(14) Uani 1 1 d . . . . .
C73 C -0.1427(9) -0.3308(5) 1.3304(3) 0.097(3) Uani 1 1 d . . . . .
H73A H -0.075614 -0.308462 1.362280 0.146 Uiso 1 1 calc R U . . .
H73B H -0.221729 -0.316648 1.338735 0.146 Uiso 1 1 calc R U . . .
H73C H -0.147243 -0.380378 1.325458 0.146 Uiso 1 1 calc R U . . .
C74 C -0.1488(4) -0.1420(2) 1.1009(2) 0.0341(9) Uani 1 1 d . . . . .
C75 C -0.0524(4) -0.0880(2) 1.10406(19) 0.0325(9) Uani 1 1 d . . . . .
C76 C -0.0670(5) -0.0497(3) 1.0598(2) 0.0437(11) Uani 1 1 d . . . . .
H76 H -0.002482 -0.015051 1.059092 0.052 Uiso 1 1 calc R U . . .
C77 C -0.1747(5) -0.0623(3) 1.0175(2) 0.0514(13) Uani 1 1 d . . . . .
H77 H -0.182168 -0.035337 0.989421 0.062 Uiso 1 1 calc R U . . .
C78 C -0.2714(5) -0.1139(3) 1.0158(2) 0.0515(13) Uani 1 1 d . . . . .
H78 H -0.344338 -0.121402 0.987369 0.062 Uiso 1 1 calc R U . . .
C79 C -0.2581(5) -0.1545(2) 1.0573(2) 0.0426(11) Uani 1 1 d . . . . .
C80 C -0.4573(6) -0.2266(4) 1.0161(3) 0.084(2) Uani 1 1 d . . . . .
H80A H -0.508883 -0.265683 1.022702 0.125 Uiso 1 1 calc R U . . .
H80B H -0.503524 -0.187377 1.018316 0.125 Uiso 1 1 calc R U . . .
H80C H -0.435205 -0.238177 0.977951 0.125 Uiso 1 1 calc R U . . .
C81 C 0.0119(5) 0.1516(3) 1.1716(3) 0.0661(18) Uani 1 1 d . . . . .
C82 C 0.2078(7) 0.1432(3) 1.1316(4) 0.076(2) Uani 1 1 d . . . . .
C83 C 0.2205(8) 0.1629(3) 1.2384(3) 0.082(2) Uani 1 1 d . . . . .
C84 C 0.1501(5) 0.1790(2) 1.1825(2) 0.0471(12) Uani 1 1 d . . . . .
C85 C 0.1714(6) 0.2587(3) 1.1840(3) 0.0638(16) Uani 1 1 d . . . . .
H85A H 0.261817 0.274310 1.191665 0.077 Uiso 1 1 calc R U . . .
H85B H 0.137013 0.266113 1.145709 0.077 Uiso 1 1 calc R U . . .
C86 C 0.1124(8) 0.3027(3) 1.2289(4) 0.086(2) Uani 1 1 d . . . . .
H86A H 0.129586 0.350778 1.227131 0.129 Uiso 1 1 calc R U . . .
H86B H 0.022463 0.288664 1.221177 0.129 Uiso 1 1 calc R U . . .
H86C H 0.147450 0.296872 1.267200 0.129 Uiso 1 1 calc R U . . .
C87 C 0.3230(5) -0.0440(3) 1.2795(2) 0.0409(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3002(5) -0.3802(2) 1.00148(19) 0.2043(19) Uani 1 1 d . . . . .
Cl2 Cl 0.6516(5) -0.4906(3) 0.9752(2) 0.224(2) Uani 1 1 d . . . . .
C88 C 0.3631(19) -0.4592(8) 0.9759(7) 0.202(7) Uani 1 1 d . . . . .


_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 C17 2.011(5) . ?
Pd1 N4 2.077(4) . ?
Pd1 N1 2.077(4) . ?
Pd1 P1 2.2085(11) . ?
Pd2 C46 2.014(4) . ?
Pd2 N8 2.075(4) . ?
Pd2 N5 2.075(4) . ?
Pd2 P2 2.2054(11) . ?
Pd3 C75 2.002(4) . ?
Pd3 N12 2.070(4) . ?
Pd3 N9 2.085(3) . ?
Pd3 P3 2.2096(12) . ?
P1 O4 1.578(3) . ?
P1 O5 1.585(3) . ?
P1 O6 1.593(3) . ?
P2 O10 1.579(3) . ?
P2 O12 1.581(3) . ?
P2 O11 1.599(3) . ?
P3 O16 1.563(4) . ?
P3 O18 1.576(4) . ?
P3 O17 1.602(4) . ?
S1 C29 1.633(5) . ?
S2 C58 1.633(5) . ?
S3 C87 1.626(5) . ?
N1 C1 1.310(6) . ?
N1 C2 1.434(6) . ?
N2 C1 1.356(6) . ?
N2 C9 1.419(7) . ?
N2 H2 0.8600 . ?
N3 C1 1.347(6) . ?
N3 C16 1.424(6) . ?
N3 H3 0.8600 . ?
N4 C29 1.145(6) . ?
N5 C30 1.310(6) . ?
N5 C31 1.425(6) . ?
N6 C30 1.367(6) . ?
N6 C38 1.430(7) . ?
N6 H6 0.8600 . ?
N7 C30 1.347(6) . ?
N7 C45 1.422(6) . ?
N7 H7 0.8600 . ?
N8 C58 1.141(6) . ?
N9 C59 1.305(6) . ?
N9 C60 1.430(5) . ?
N10 C59 1.358(6) . ?
N10 C67 1.416(6) . ?
N10 H10 0.8600 . ?
N11 C59 1.363(6) . ?
N11 C74 1.408(6) . ?
N11 H11 0.8600 . ?
N12 C87 1.149(6) . ?
O1 C7 1.361(7) . ?
O1 C8 1.419(8) . ?
O2 C14 1.549(13) . ?
O2 C15 1.684(12) . ?
O3 C21 1.367(7) . ?
O3 C22 1.412(8) . ?
O4 C23 1.469(6) . ?
O5 C24 1.462(6) . ?
O6 C25 1.471(6) . ?
O7 C36 1.362(7) . ?
O7 C37 1.428(7) . ?
O8 C43 1.340(9) . ?
O8 C44 1.413(10) . ?
O9 C50 1.384(6) . ?
O9 C51 1.415(7) . ?
O10 C52 1.466(5) . ?
O11 C53 1.472(6) . ?
O12 C54 1.475(5) . ?
O13 C65 1.360(7) . ?
O13 C66 1.425(7) . ?
O14 C72 1.361(8) . ?
O14 C73 1.451(7) . ?
O15 C79 1.374(6) . ?
O15 C80 1.424(7) . ?
O16 C81 1.474(6) . ?
O17 C82 1.482(7) . ?
O18 C83 1.488(7) . ?
C2 C3 1.377(8) . ?
C2 C7 1.398(8) . ?
C3 C4 1.421(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.352(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.331(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C6 H6A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.371(16) . ?
C9 C14 1.431(14) . ?
C10 C11 1.561(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.31(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(12) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.394(7) . ?
C16 C21 1.411(7) . ?
C17 C18 1.401(7) . ?
C18 C19 1.377(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.524(7) . ?
C24 C26 1.536(7) . ?
C25 C26 1.528(7) . ?
C26 C27 1.537(6) . ?
C27 C28 1.524(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.377(8) . ?
C31 C36 1.389(7) . ?
C32 C33 1.377(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(8) . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.361(10) . ?
C38 C43 1.377(9) . ?
C39 C40 1.422(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.346(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.348(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(10) . ?
C42 H42 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.402(6) . ?
C45 C50 1.407(7) . ?
C46 C47 1.398(6) . ?
C47 C48 1.380(7) . ?
C47 H47 0.9300 . ?
C49 C50 1.378(7) . ?
C49 C48 1.385(8) . ?
C49 H49 0.9300 . ?
C48 H48 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C55 1.536(6) . ?
C53 C55 1.531(7) . ?
C54 C55 1.529(7) . ?
C55 C56 1.540(6) . ?
C56 C57 1.525(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C60 C61 1.381(7) . ?
C60 C65 1.396(6) . ?
C61 C62 1.408(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.364(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.350(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(8) . ?
C64 H64 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.378(8) . ?
C67 C72 1.403(7) . ?
C68 C69 1.390(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.372(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.378(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.394(8) . ?
C71 H71 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.396(6) . ?
C74 C79 1.406(6) . ?
C75 C76 1.410(6) . ?
C76 C77 1.376(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.373(8) . ?
C77 H77 0.9300 . ?
C78 C79 1.388(7) . ?
C78 H78 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C84 1.498(7) . ?
C82 C84 1.526(8) . ?
C83 C84 1.527(8) . ?
C84 C85 1.562(7) . ?
C85 C86 1.501(9) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
Cl1 C88 1.798(16) . ?
Cl2 C88 1.682(14) 2_647 ?

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
C17 Pd1 N4 176.44(18) . . ?
C17 Pd1 N1 88.02(17) . . ?
N4 Pd1 N1 89.34(15) . . ?
C17 Pd1 P1 92.01(14) . . ?
N4 Pd1 P1 90.64(11) . . ?
N1 Pd1 P1 179.86(13) . . ?
C46 Pd2 N8 176.43(19) . . ?
C46 Pd2 N5 88.72(16) . . ?
N8 Pd2 N5 89.92(15) . . ?
C46 Pd2 P2 92.38(13) . . ?
N8 Pd2 P2 88.98(11) . . ?
N5 Pd2 P2 178.90(11) . . ?
C75 Pd3 N12 178.25(16) . . ?
C75 Pd3 N9 88.09(15) . . ?
N12 Pd3 N9 90.32(14) . . ?
C75 Pd3 P3 91.76(12) . . ?
N12 Pd3 P3 89.80(11) . . ?
N9 Pd3 P3 177.22(10) . . ?
O4 P1 O5 104.0(2) . . ?
O4 P1 O6 102.7(2) . . ?
O5 P1 O6 101.7(2) . . ?
O4 P1 Pd1 117.08(13) . . ?
O5 P1 Pd1 114.85(13) . . ?
O6 P1 Pd1 114.60(13) . . ?
O10 P2 O12 103.28(19) . . ?
O10 P2 O11 103.20(19) . . ?
O12 P2 O11 102.1(2) . . ?
O10 P2 Pd2 116.22(12) . . ?
O12 P2 Pd2 114.66(13) . . ?
O11 P2 Pd2 115.53(13) . . ?
O16 P3 O18 104.5(2) . . ?
O16 P3 O17 102.8(2) . . ?
O18 P3 O17 100.5(2) . . ?
O16 P3 Pd3 117.37(13) . . ?
O18 P3 Pd3 115.13(15) . . ?
O17 P3 Pd3 114.42(14) . . ?
C1 N1 C2 121.2(4) . . ?
C1 N1 Pd1 121.9(3) . . ?
C2 N1 Pd1 116.4(3) . . ?
C1 N2 C9 126.7(5) . . ?
C1 N2 H2 116.6 . . ?
C9 N2 H2 116.6 . . ?
C1 N3 C16 124.4(4) . . ?
C1 N3 H3 117.8 . . ?
C16 N3 H3 117.8 . . ?
C29 N4 Pd1 172.4(4) . . ?
C30 N5 C31 121.2(4) . . ?
C30 N5 Pd2 122.6(3) . . ?
C31 N5 Pd2 115.1(3) . . ?
C30 N6 C38 125.9(5) . . ?
C30 N6 H6 117.0 . . ?
C38 N6 H6 117.0 . . ?
C30 N7 C45 126.4(4) . . ?
C30 N7 H7 116.8 . . ?
C45 N7 H7 116.8 . . ?
C58 N8 Pd2 170.1(5) . . ?
C59 N9 C60 120.8(4) . . ?
C59 N9 Pd3 120.4(3) . . ?
C60 N9 Pd3 117.1(3) . . ?
C59 N10 C67 127.6(4) . . ?
C59 N10 H10 116.2 . . ?
C67 N10 H10 116.2 . . ?
C59 N11 C74 125.2(4) . . ?
C59 N11 H11 117.4 . . ?
C74 N11 H11 117.4 . . ?
C87 N12 Pd3 167.5(4) . . ?
C7 O1 C8 118.5(6) . . ?
C14 O2 C15 118.9(7) . . ?
C21 O3 C22 118.5(5) . . ?
C23 O4 P1 115.6(3) . . ?
C24 O5 P1 116.5(3) . . ?
C25 O6 P1 114.9(3) . . ?
C36 O7 C37 118.3(5) . . ?
C43 O8 C44 119.2(7) . . ?
C50 O9 C51 117.3(5) . . ?
C52 O10 P2 116.2(3) . . ?
C53 O11 P2 115.1(3) . . ?
C54 O12 P2 115.8(3) . . ?
C65 O13 C66 118.9(5) . . ?
C72 O14 C73 117.8(5) . . ?
C79 O15 C80 118.4(5) . . ?
C81 O16 P3 116.1(3) . . ?
C82 O17 P3 115.3(3) . . ?
C83 O18 P3 116.0(4) . . ?
N1 C1 N3 120.1(4) . . ?
N1 C1 N2 122.4(4) . . ?
N3 C1 N2 117.5(4) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 N1 118.8(5) . . ?
C7 C2 N1 121.9(5) . . ?
C2 C3 C4 118.9(7) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 122.6(7) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
O1 C7 C6 123.7(6) . . ?
O1 C7 C2 116.0(5) . . ?
C6 C7 C2 120.3(6) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 120.9(10) . . ?
C10 C9 C14 122.5(8) . . ?
N2 C9 C14 116.5(9) . . ?
C9 C10 C11 117.9(14) . . ?
C9 C10 H10A 121.1 . . ?
C11 C10 H10A 121.1 . . ?
C12 C11 C10 107.9(15) . . ?
C12 C11 H11A 126.1 . . ?
C10 C11 H11A 126.1 . . ?
C11 C12 C13 140.3(16) . . ?
C11 C12 H12 109.9 . . ?
C13 C12 H12 109.9 . . ?
C12 C13 C14 108.7(13) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
C13 C14 C9 122.6(13) . . ?
C13 C14 O2 120.5(12) . . ?
C9 C14 O2 116.9(7) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.5(5) . . ?
C17 C16 N3 123.9(4) . . ?
C21 C16 N3 114.6(4) . . ?
C16 C17 C18 116.8(4) . . ?
C16 C17 Pd1 117.6(4) . . ?
C18 C17 Pd1 125.7(4) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.6(6) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 118.5(5) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
O3 C21 C20 125.0(5) . . ?
O3 C21 C16 115.1(5) . . ?
C20 C21 C16 119.9(5) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C26 110.4(4) . . ?
O5 C24 C26 109.5(4) . . ?
O6 C25 C26 110.7(4) . . ?
C23 C26 C25 109.1(4) . . ?
C23 C26 C27 111.7(4) . . ?
C25 C26 C27 107.9(4) . . ?
C23 C26 C24 109.6(4) . . ?
C25 C26 C24 107.0(4) . . ?
C27 C26 C24 111.3(4) . . ?
C28 C27 C26 115.5(5) . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 S1 179.8(5) . . ?
N5 C30 N7 121.1(4) . . ?
N5 C30 N6 122.0(4) . . ?
N7 C30 N6 116.9(4) . . ?
C32 C31 C36 118.6(5) . . ?
C32 C31 N5 118.2(5) . . ?
C36 C31 N5 122.8(5) . . ?
C31 C32 C33 121.7(7) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
O7 C36 C31 115.8(5) . . ?
O7 C36 C35 124.2(5) . . ?
C31 C36 C35 120.0(6) . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.2(6) . . ?
C39 C38 N6 121.2(6) . . ?
C43 C38 N6 118.4(6) . . ?
C38 C39 C40 119.4(8) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 119.4(9) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.0(8) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 120.7(8) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
O8 C43 C38 115.3(6) . . ?
O8 C43 C42 125.5(7) . . ?
C38 C43 C42 119.2(8) . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 121.3(4) . . ?
C46 C45 N7 124.0(4) . . ?
C50 C45 N7 114.7(4) . . ?
C47 C46 C45 115.7(4) . . ?
C47 C46 Pd2 125.5(4) . . ?
C45 C46 Pd2 118.8(3) . . ?
C48 C47 C46 122.8(5) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C50 C49 C48 117.9(5) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C49 C50 O9 124.1(5) . . ?
C49 C50 C45 121.2(5) . . ?
O9 C50 C45 114.6(4) . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 C55 109.8(4) . . ?
O11 C53 C55 110.4(4) . . ?
O12 C54 C55 109.9(4) . . ?
C54 C55 C53 108.1(4) . . ?
C54 C55 C52 109.6(4) . . ?
C53 C55 C52 108.4(4) . . ?
C54 C55 C56 110.4(4) . . ?
C53 C55 C56 108.9(4) . . ?
C52 C55 C56 111.5(4) . . ?
C57 C56 C55 115.5(5) . . ?
C57 C56 H56A 108.4 . . ?
C55 C56 H56A 108.4 . . ?
C57 C56 H56B 108.4 . . ?
C55 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N8 C58 S2 178.3(5) . . ?
N9 C59 N10 122.5(4) . . ?
N9 C59 N11 120.2(4) . . ?
N10 C59 N11 117.3(4) . . ?
C61 C60 C65 119.3(5) . . ?
C61 C60 N9 118.4(4) . . ?
C65 C60 N9 122.3(4) . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.2(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 121.3(6) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 120.8(6) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
O13 C65 C64 124.2(5) . . ?
O13 C65 C60 116.3(4) . . ?
C64 C65 C60 119.4(5) . . ?
O13 C66 H66A 109.5 . . ?
O13 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O13 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 119.1(5) . . ?
C68 C67 N10 122.9(5) . . ?
C72 C67 N10 117.8(5) . . ?
C67 C68 C69 121.3(6) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C68 119.2(7) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 120.7(6) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C70 C71 C72 120.4(6) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
O14 C72 C71 126.2(6) . . ?
O14 C72 C67 114.6(5) . . ?
C71 C72 C67 119.2(6) . . ?
O14 C73 H73A 109.5 . . ?
O14 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O14 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 121.0(4) . . ?
C75 C74 N11 123.8(4) . . ?
C79 C74 N11 115.2(4) . . ?
C74 C75 C76 116.8(4) . . ?
C74 C75 Pd3 118.3(3) . . ?
C76 C75 Pd3 124.9(3) . . ?
C77 C76 C75 121.5(5) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78 C77 C76 121.5(5) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C79 118.6(5) . . ?
C77 C78 H78 120.7 . . ?
C79 C78 H78 120.7 . . ?
O15 C79 C78 124.8(5) . . ?
O15 C79 C74 114.7(4) . . ?
C78 C79 C74 120.5(5) . . ?
O15 C80 H80A 109.5 . . ?
O15 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O15 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O16 C81 C84 110.1(4) . . ?
O17 C82 C84 109.5(5) . . ?
O18 C83 C84 109.0(4) . . ?
C81 C84 C83 111.6(5) . . ?
C81 C84 C82 108.5(5) . . ?
C83 C84 C82 107.5(5) . . ?
C81 C84 C85 111.4(4) . . ?
C83 C84 C85 111.0(5) . . ?
C82 C84 C85 106.6(5) . . ?
C86 C85 C84 114.5(6) . . ?
C86 C85 H85A 108.6 . . ?
C84 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C84 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N12 C87 S3 179.3(5) . . ?
Cl2 C88 Cl1 107.0(10) 2_647 . ?

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
O5 P1 O4 C23 51.8(4) . . . . ?
O6 P1 O4 C23 -53.9(4) . . . . ?
Pd1 P1 O4 C23 179.6(4) . . . . ?
O4 P1 O5 C24 -51.5(4) . . . . ?
O6 P1 O5 C24 54.9(4) . . . . ?
Pd1 P1 O5 C24 179.2(3) . . . . ?
O4 P1 O6 C25 54.8(4) . . . . ?
O5 P1 O6 C25 -52.6(4) . . . . ?
Pd1 P1 O6 C25 -177.1(3) . . . . ?
O12 P2 O10 C52 -52.2(4) . . . . ?
O11 P2 O10 C52 53.8(4) . . . . ?
Pd2 P2 O10 C52 -178.6(3) . . . . ?
O10 P2 O11 C53 -51.4(4) . . . . ?
O12 P2 O11 C53 55.6(4) . . . . ?
Pd2 P2 O11 C53 -179.3(3) . . . . ?
O10 P2 O12 C54 54.1(4) . . . . ?
O11 P2 O12 C54 -52.8(4) . . . . ?
Pd2 P2 O12 C54 -178.5(3) . . . . ?
O18 P3 O16 C81 51.1(5) . . . . ?
O17 P3 O16 C81 -53.4(5) . . . . ?
Pd3 P3 O16 C81 -180.0(4) . . . . ?
O16 P3 O17 C82 50.6(5) . . . . ?
O18 P3 O17 C82 -57.1(5) . . . . ?
Pd3 P3 O17 C82 179.0(4) . . . . ?
O16 P3 O18 C83 -52.3(5) . . . . ?
O17 P3 O18 C83 54.0(5) . . . . ?
Pd3 P3 O18 C83 177.5(5) . . . . ?
C2 N1 C1 N3 168.9(5) . . . . ?
Pd1 N1 C1 N3 -19.4(7) . . . . ?
C2 N1 C1 N2 -11.7(8) . . . . ?
Pd1 N1 C1 N2 160.0(5) . . . . ?
C16 N3 C1 N1 -29.0(8) . . . . ?
C16 N3 C1 N2 151.6(5) . . . . ?
C9 N2 C1 N1 171.9(7) . . . . ?
C9 N2 C1 N3 -8.7(10) . . . . ?
C1 N1 C2 C3 -114.6(6) . . . . ?
Pd1 N1 C2 C3 73.3(5) . . . . ?
C1 N1 C2 C7 69.6(7) . . . . ?
Pd1 N1 C2 C7 -102.5(5) . . . . ?
C7 C2 C3 C4 -1.8(9) . . . . ?
N1 C2 C3 C4 -177.7(5) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
C3 C4 C5 C6 0.1(12) . . . . ?
C4 C5 C6 C7 -1.7(11) . . . . ?
C8 O1 C7 C6 0.9(9) . . . . ?
C8 O1 C7 C2 -178.5(6) . . . . ?
C5 C6 C7 O1 -178.0(6) . . . . ?
C5 C6 C7 C2 1.4(9) . . . . ?
C3 C2 C7 O1 179.8(5) . . . . ?
N1 C2 C7 O1 -4.4(7) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
N1 C2 C7 C6 176.1(5) . . . . ?
C1 N2 C9 C10 -55.0(10) . . . . ?
C1 N2 C9 C14 127.9(7) . . . . ?
N2 C9 C10 C11 179.7(6) . . . . ?
C14 C9 C10 C11 -3.3(11) . . . . ?
C9 C10 C11 C12 4.1(13) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C12 C13 C14 C9 -0.7(12) . . . . ?
C12 C13 C14 O2 177.3(8) . . . . ?
C10 C9 C14 C13 1.5(11) . . . . ?
N2 C9 C14 C13 178.7(7) . . . . ?
C10 C9 C14 O2 -176.5(7) . . . . ?
N2 C9 C14 O2 0.6(9) . . . . ?
C15 O2 C14 C13 -17.2(12) . . . . ?
C15 O2 C14 C9 160.9(8) . . . . ?
C1 N3 C16 C17 38.7(7) . . . . ?
C1 N3 C16 C21 -139.8(5) . . . . ?
C21 C16 C17 C18 3.6(7) . . . . ?
N3 C16 C17 C18 -174.9(5) . . . . ?
C21 C16 C17 Pd1 -177.5(4) . . . . ?
N3 C16 C17 Pd1 4.0(6) . . . . ?
C16 C17 C18 C19 -4.4(8) . . . . ?
Pd1 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 2.2(10) . . . . ?
C18 C19 C20 C21 0.9(10) . . . . ?
C22 O3 C21 C20 -13.4(10) . . . . ?
C22 O3 C21 C16 165.7(7) . . . . ?
C19 C20 C21 O3 177.4(6) . . . . ?
C19 C20 C21 C16 -1.7(9) . . . . ?
C17 C16 C21 O3 -179.8(4) . . . . ?
N3 C16 C21 O3 -1.2(7) . . . . ?
C17 C16 C21 C20 -0.6(8) . . . . ?
N3 C16 C21 C20 177.9(5) . . . . ?
P1 O4 C23 C26 0.2(6) . . . . ?
P1 O5 C24 C26 -1.0(6) . . . . ?
P1 O6 C25 C26 -2.1(6) . . . . ?
O4 C23 C26 C25 58.3(6) . . . . ?
O4 C23 C26 C27 177.6(4) . . . . ?
O4 C23 C26 C24 -58.6(6) . . . . ?
O6 C25 C26 C23 -57.1(6) . . . . ?
O6 C25 C26 C27 -178.7(4) . . . . ?
O6 C25 C26 C24 61.4(6) . . . . ?
O5 C24 C26 C23 58.8(6) . . . . ?
O5 C24 C26 C25 -59.4(5) . . . . ?
O5 C24 C26 C27 -177.1(4) . . . . ?
C23 C26 C27 C28 59.4(6) . . . . ?
C25 C26 C27 C28 179.4(5) . . . . ?
C24 C26 C27 C28 -63.5(6) . . . . ?
C31 N5 C30 N7 170.5(5) . . . . ?
Pd2 N5 C30 N7 -22.1(6) . . . . ?
C31 N5 C30 N6 -10.2(7) . . . . ?
Pd2 N5 C30 N6 157.2(4) . . . . ?
C45 N7 C30 N5 -20.7(8) . . . . ?
C45 N7 C30 N6 160.0(5) . . . . ?
C38 N6 C30 N5 175.3(5) . . . . ?
C38 N6 C30 N7 -5.4(8) . . . . ?
C30 N5 C31 C32 -116.9(5) . . . . ?
Pd2 N5 C31 C32 74.9(5) . . . . ?
C30 N5 C31 C36 70.9(6) . . . . ?
Pd2 N5 C31 C36 -97.4(5) . . . . ?
C36 C31 C32 C33 -0.4(9) . . . . ?
N5 C31 C32 C33 -173.0(6) . . . . ?
C31 C32 C33 C34 0.6(11) . . . . ?
C32 C33 C34 C35 -0.1(11) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C37 O7 C36 C31 170.3(5) . . . . ?
C37 O7 C36 C35 -9.7(8) . . . . ?
C32 C31 C36 O7 179.6(5) . . . . ?
N5 C31 C36 O7 -8.2(7) . . . . ?
C32 C31 C36 C35 -0.4(7) . . . . ?
N5 C31 C36 C35 171.8(5) . . . . ?
C34 C35 C36 O7 -179.0(5) . . . . ?
C34 C35 C36 C31 1.0(8) . . . . ?
C30 N6 C38 C39 -67.5(10) . . . . ?
C30 N6 C38 C43 118.1(6) . . . . ?
C43 C38 C39 C40 -2.6(13) . . . . ?
N6 C38 C39 C40 -176.8(8) . . . . ?
C38 C39 C40 C41 3.9(16) . . . . ?
C39 C40 C41 C42 -2.8(16) . . . . ?
C40 C41 C42 C43 0.2(14) . . . . ?
C44 O8 C43 C38 -159.6(8) . . . . ?
C44 O8 C43 C42 21.4(12) . . . . ?
C39 C38 C43 O8 -179.1(7) . . . . ?
N6 C38 C43 O8 -4.6(9) . . . . ?
C39 C38 C43 C42 0.0(10) . . . . ?
N6 C38 C43 C42 174.4(6) . . . . ?
C41 C42 C43 O8 -179.8(8) . . . . ?
C41 C42 C43 C38 1.2(11) . . . . ?
C30 N7 C45 C46 31.2(8) . . . . ?
C30 N7 C45 C50 -148.7(5) . . . . ?
C50 C45 C46 C47 3.0(7) . . . . ?
N7 C45 C46 C47 -176.9(5) . . . . ?
C50 C45 C46 Pd2 -175.7(4) . . . . ?
N7 C45 C46 Pd2 4.4(6) . . . . ?
C45 C46 C47 C48 -3.8(7) . . . . ?
Pd2 C46 C47 C48 174.7(4) . . . . ?
C46 C47 C48 C49 1.0(8) . . . . ?
C50 C49 C48 C47 2.7(8) . . . . ?
C48 C49 C50 O9 176.8(5) . . . . ?
C48 C49 C50 C45 -3.5(8) . . . . ?
C51 O9 C50 C49 -10.5(9) . . . . ?
C51 O9 C50 C45 169.8(6) . . . . ?
C46 C45 C50 C49 0.7(8) . . . . ?
N7 C45 C50 C49 -179.4(5) . . . . ?
C46 C45 C50 O9 -179.7(4) . . . . ?
N7 C45 C50 O9 0.2(7) . . . . ?
P2 O10 C52 C55 -1.2(6) . . . . ?
P2 O11 C53 C55 -2.7(6) . . . . ?
P2 O12 C54 C55 -2.1(6) . . . . ?
O12 C54 C55 C53 60.8(5) . . . . ?
O12 C54 C55 C52 -57.1(6) . . . . ?
O12 C54 C55 C56 179.8(4) . . . . ?
O11 C53 C55 C54 -58.0(5) . . . . ?
O11 C53 C55 C52 60.7(5) . . . . ?
O11 C53 C55 C56 -177.9(4) . . . . ?
O10 C52 C55 C54 59.1(6) . . . . ?
O10 C52 C55 C53 -58.6(5) . . . . ?
O10 C52 C55 C56 -178.4(4) . . . . ?
C54 C55 C56 C57 67.6(6) . . . . ?
C53 C55 C56 C57 -174.0(5) . . . . ?
C52 C55 C56 C57 -54.4(6) . . . . ?
C60 N9 C59 N10 11.0(7) . . . . ?
Pd3 N9 C59 N10 -153.6(4) . . . . ?
C60 N9 C59 N11 -168.2(4) . . . . ?
Pd3 N9 C59 N11 27.2(6) . . . . ?
C67 N10 C59 N9 -170.6(5) . . . . ?
C67 N10 C59 N11 8.6(8) . . . . ?
C74 N11 C59 N9 21.3(7) . . . . ?
C74 N11 C59 N10 -157.9(4) . . . . ?
C59 N9 C60 C61 115.4(5) . . . . ?
Pd3 N9 C60 C61 -79.6(5) . . . . ?
C59 N9 C60 C65 -68.6(6) . . . . ?
Pd3 N9 C60 C65 96.4(4) . . . . ?
C65 C60 C61 C62 1.7(7) . . . . ?
N9 C60 C61 C62 177.8(5) . . . . ?
C60 C61 C62 C63 -0.8(9) . . . . ?
C61 C62 C63 C64 -0.8(10) . . . . ?
C62 C63 C64 C65 1.5(10) . . . . ?
C66 O13 C65 C64 6.3(8) . . . . ?
C66 O13 C65 C60 -175.8(5) . . . . ?
C63 C64 C65 O13 177.3(5) . . . . ?
C63 C64 C65 C60 -0.6(8) . . . . ?
C61 C60 C65 O13 -179.0(4) . . . . ?
N9 C60 C65 O13 5.0(6) . . . . ?
C61 C60 C65 C64 -1.0(7) . . . . ?
N9 C60 C65 C64 -177.0(4) . . . . ?
C59 N10 C67 C68 49.6(8) . . . . ?
C59 N10 C67 C72 -133.6(5) . . . . ?
C72 C67 C68 C69 3.1(9) . . . . ?
N10 C67 C68 C69 179.9(5) . . . . ?
C67 C68 C69 C70 -3.1(10) . . . . ?
C68 C69 C70 C71 1.6(11) . . . . ?
C69 C70 C71 C72 -0.3(10) . . . . ?
C73 O14 C72 C71 0.2(9) . . . . ?
C73 O14 C72 C67 179.6(6) . . . . ?
C70 C71 C72 O14 179.7(6) . . . . ?
C70 C71 C72 C67 0.3(9) . . . . ?
C68 C67 C72 O14 178.9(5) . . . . ?
N10 C67 C72 O14 1.9(7) . . . . ?
C68 C67 C72 C71 -1.7(8) . . . . ?
N10 C67 C72 C71 -178.6(5) . . . . ?
C59 N11 C74 C75 -37.6(7) . . . . ?
C59 N11 C74 C79 143.3(5) . . . . ?
C79 C74 C75 C76 -3.5(6) . . . . ?
N11 C74 C75 C76 177.4(4) . . . . ?
C79 C74 C75 Pd3 178.5(3) . . . . ?
N11 C74 C75 Pd3 -0.6(6) . . . . ?
C74 C75 C76 C77 3.7(7) . . . . ?
Pd3 C75 C76 C77 -178.4(4) . . . . ?
C75 C76 C77 C78 -1.5(8) . . . . ?
C76 C77 C78 C79 -1.1(8) . . . . ?
C80 O15 C79 C78 -0.1(8) . . . . ?
C80 O15 C79 C74 -178.8(5) . . . . ?
C77 C78 C79 O15 -177.3(5) . . . . ?
C77 C78 C79 C74 1.3(8) . . . . ?
C75 C74 C79 O15 179.8(4) . . . . ?
N11 C74 C79 O15 -1.0(6) . . . . ?
C75 C74 C79 C78 1.0(7) . . . . ?
N11 C74 C79 C78 -179.8(4) . . . . ?
P3 O16 C81 C84 0.9(7) . . . . ?
P3 O17 C82 C84 3.3(7) . . . . ?
P3 O18 C83 C84 1.7(8) . . . . ?
O16 C81 C84 C83 -58.5(7) . . . . ?
O16 C81 C84 C82 59.8(7) . . . . ?
O16 C81 C84 C85 176.8(5) . . . . ?
O18 C83 C84 C81 56.7(7) . . . . ?
O18 C83 C84 C82 -62.2(7) . . . . ?
O18 C83 C84 C85 -178.4(5) . . . . ?
O17 C82 C84 C81 -61.7(7) . . . . ?
O17 C82 C84 C83 59.2(7) . . . . ?
O17 C82 C84 C85 178.2(5) . . . . ?
C81 C84 C85 C86 57.7(8) . . . . ?
C83 C84 C85 C86 -67.4(7) . . . . ?
C82 C84 C85 C86 175.8(6) . . . . ?

_refine_diff_density_max         1.510
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_18
_database_code_depnum_ccdc_archive 'CCDC 1838679'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H40 N4 P2 Pd S, C7 H8'
_chemical_formula_sum            'C36 H48 N4 P2 Pd S'
_chemical_formula_weight         737.18

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   28.5923(18)
_cell_length_b                   9.0068(2)
_cell_length_c                   19.4455(12)
_cell_angle_alpha                90
_cell_angle_beta                 129.889(10)
_cell_angle_gamma                90
_cell_volume                     3842.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7854
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            25542
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7854
_reflns_number_gt                7703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+0.5869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.037(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7854
_refine_ls_number_parameters     407
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.10668(2) 0.61357(2) 0.62252(2) 0.03367(7) Uani 1 1 d . . . . .
P1 P 0.09265(5) 0.80861(12) 0.68530(7) 0.0431(2) Uani 1 1 d . . . . .
P2 P 0.12327(5) 0.40890(12) 0.56767(7) 0.0406(2) Uani 1 1 d . . . . .
N1 N -0.01663(12) 0.4625(3) 0.55286(17) 0.0355(6) Uani 1 1 d . . . . .
H1 H -0.016813 0.429757 0.511141 0.043 Uiso 1 1 calc R U . . .
N2 N -0.07504(14) 0.5803(4) 0.5813(2) 0.0417(6) Uani 1 1 d . . . . .
N3 N -0.09565(17) 0.6167(4) 0.4436(2) 0.0497(9) Uani 1 1 d . . . . .
H3 H -0.124526 0.678056 0.425651 0.060 Uiso 1 1 calc R U . . .
N4 N 0.1233(2) 0.7668(4) 0.5600(3) 0.0561(10) Uani 1 1 d . . . . .
S1 S 0.15279(9) 0.97075(14) 0.48570(12) 0.0843(5) Uani 1 1 d . . . . .
C1 C -0.06315(14) 0.5564(4) 0.5287(2) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.03210(15) 0.4159(3) 0.6433(2) 0.0317(6) Uani 1 1 d . . . . .
C3 C 0.09077(17) 0.4688(4) 0.6854(2) 0.0351(8) Uani 1 1 d . . . . .
C4 C 0.13863(18) 0.4214(4) 0.7719(2) 0.0453(8) Uani 1 1 d . . . . .
H4 H 0.177852 0.456446 0.800739 0.054 Uiso 1 1 calc R U . . .
C5 C 0.12822(19) 0.3213(5) 0.8158(2) 0.0502(9) Uani 1 1 d . . . . .
H5 H 0.160131 0.292896 0.874469 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0704(2) 0.2645(4) 0.7718(3) 0.0455(8) Uani 1 1 d . . . . .
H6 H 0.064138 0.195465 0.800685 0.055 Uiso 1 1 calc R U . . .
C7 C 0.02135(17) 0.3090(4) 0.6849(2) 0.0391(7) Uani 1 1 d . . . . .
C8 C -0.0405(2) 0.2386(4) 0.6359(3) 0.0531(9) Uani 1 1 d . . . . .
H8A H -0.036555 0.150241 0.666882 0.080 Uiso 1 1 calc R U . . .
H8B H -0.057220 0.213601 0.576020 0.080 Uiso 1 1 calc R U . . .
H8C H -0.067171 0.307229 0.633663 0.080 Uiso 1 1 calc R U . . .
C9 C -0.12415(17) 0.6758(5) 0.5531(2) 0.0446(8) Uani 1 1 d . . . . .
C10 C -0.1150(2) 0.8274(6) 0.5681(4) 0.0639(11) Uani 1 1 d . . . . .
H10 H -0.076882 0.866501 0.593445 0.077 Uiso 1 1 calc R U . . .
C11 C -0.1609(3) 0.9233(7) 0.5467(5) 0.0855(17) Uani 1 1 d . . . . .
H11 H -0.153716 1.024918 0.555916 0.103 Uiso 1 1 calc R U . . .
C12 C -0.2163(3) 0.8678(8) 0.5122(5) 0.0840(18) Uani 1 1 d . . . . .
H12 H -0.247138 0.931088 0.497979 0.101 Uiso 1 1 calc R U . . .
C13 C -0.2266(2) 0.7159(7) 0.4982(4) 0.0732(14) Uani 1 1 d . . . . .
H13 H -0.264351 0.678580 0.475865 0.088 Uiso 1 1 calc R U . . .
C14 C -0.1817(2) 0.6166(5) 0.5168(3) 0.0559(11) Uani 1 1 d . . . . .
C15 C -0.1935(3) 0.4552(7) 0.5012(5) 0.0848(17) Uani 1 1 d . . . . .
H15A H -0.182736 0.420241 0.466343 0.127 Uiso 1 1 calc R U . . .
H15B H -0.235976 0.436413 0.469388 0.127 Uiso 1 1 calc R U . . .
H15C H -0.169524 0.404286 0.557684 0.127 Uiso 1 1 calc R U . . .
C16 C -0.08401(16) 0.5829(4) 0.3842(2) 0.0394(7) Uani 1 1 d . . . . .
C17 C -0.03571(18) 0.6493(5) 0.3960(3) 0.0480(8) Uani 1 1 d . . . . .
H17 H -0.011507 0.717327 0.442256 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0226(2) 0.6164(6) 0.3401(4) 0.0659(13) Uani 1 1 d . . . . .
H18 H 0.010324 0.661016 0.349260 0.079 Uiso 1 1 calc R U . . .
C19 C -0.0586(3) 0.5178(7) 0.2717(3) 0.0783(16) Uani 1 1 d . . . . .
H19 H -0.050086 0.494503 0.234125 0.094 Uiso 1 1 calc R U . . .
C20 C -0.1068(3) 0.4537(6) 0.2583(3) 0.0779(16) Uani 1 1 d . . . . .
H20 H -0.131068 0.387932 0.210756 0.093 Uiso 1 1 calc R U . . .
C21 C -0.1213(2) 0.4829(5) 0.3138(3) 0.0569(10) Uani 1 1 d . . . . .
C22 C -0.1757(3) 0.4142(9) 0.2966(6) 0.108(2) Uani 1 1 d . . . . .
H22A H -0.163702 0.371831 0.351158 0.161 Uiso 1 1 calc R U . . .
H22B H -0.192097 0.337888 0.252092 0.161 Uiso 1 1 calc R U . . .
H22C H -0.206153 0.488961 0.275601 0.161 Uiso 1 1 calc R U . . .
C23 C 0.0347(2) 0.9362(6) 0.6001(4) 0.0690(13) Uani 1 1 d . . . . .
H23A H -0.003848 0.886199 0.561773 0.103 Uiso 1 1 calc R U . . .
H23B H 0.045510 0.970909 0.565197 0.103 Uiso 1 1 calc R U . . .
H23C H 0.031935 1.019164 0.628327 0.103 Uiso 1 1 calc R U . . .
C24 C 0.0721(3) 0.7722(6) 0.7547(4) 0.0718(14) Uani 1 1 d . . . . .
H24A H 0.065721 0.864615 0.772229 0.108 Uiso 1 1 calc R U . . .
H24B H 0.104374 0.718259 0.807197 0.108 Uiso 1 1 calc R U . . .
H24C H 0.035324 0.714532 0.721411 0.108 Uiso 1 1 calc R U . . .
C25 C 0.1605(3) 0.9248(7) 0.7552(4) 0.0838(17) Uani 1 1 d . . . . .
H25A H 0.172664 0.955298 0.721372 0.126 Uiso 1 1 calc R U . . .
H25B H 0.192928 0.869394 0.806764 0.126 Uiso 1 1 calc R U . . .
H25C H 0.151677 1.010852 0.774223 0.126 Uiso 1 1 calc R U . . .
C26 C 0.13500(19) 0.8515(4) 0.5287(3) 0.0457(8) Uani 1 1 d . . . . .
C27 C 0.0601(2) 0.2816(5) 0.4976(3) 0.0575(10) Uani 1 1 d . . . . .
H27A H 0.073003 0.197660 0.483073 0.086 Uiso 1 1 calc R U . . .
H27B H 0.027235 0.331113 0.443419 0.086 Uiso 1 1 calc R U . . .
H27C H 0.046478 0.248498 0.529121 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1853(2) 0.2916(6) 0.6542(4) 0.0795(16) Uani 1 1 d . . . . .
H28A H 0.179250 0.264788 0.695861 0.119 Uiso 1 1 calc R U . . .
H28B H 0.223091 0.344204 0.685240 0.119 Uiso 1 1 calc R U . . .
H28C H 0.186386 0.203400 0.627582 0.119 Uiso 1 1 calc R U . . .
C29 C 0.1435(3) 0.4539(6) 0.4983(4) 0.0745(14) Uani 1 1 d . . . . .
H29A H 0.179630 0.514098 0.531947 0.112 Uiso 1 1 calc R U . . .
H29B H 0.110658 0.507294 0.446072 0.112 Uiso 1 1 calc R U . . .
H29C H 0.150980 0.363842 0.480212 0.112 Uiso 1 1 calc R U . . .
C30 C -0.1300(8) 1.0097(16) 0.3499(8) 0.189(7) Uani 1 1 d . . . . .
H30 H -0.101729 1.073779 0.396208 0.227 Uiso 1 1 calc R U . . .
C31 C -0.1797(13) 0.958(3) 0.3451(15) 0.258(14) Uani 1 1 d . . . . .
H31 H -0.186930 0.985911 0.383600 0.310 Uiso 1 1 calc R U . . .
C32 C -0.2174(7) 0.853(2) 0.2691(15) 0.177(8) Uani 1 1 d . . . . .
H32 H -0.249794 0.806775 0.260566 0.213 Uiso 1 1 calc R U . . .
C33 C -0.2074(5) 0.8198(13) 0.2097(10) 0.181(7) Uani 1 1 d . . . . .
H33 H -0.233042 0.757904 0.160461 0.217 Uiso 1 1 calc R U . . .
C34 C -0.1611(5) 0.8799(8) 0.2277(6) 0.124(4) Uani 1 1 d . . . . .
H34 H -0.152817 0.856595 0.189903 0.149 Uiso 1 1 calc R U . . .
C35 C -0.1226(4) 0.9727(8) 0.2944(6) 0.106(2) Uani 1 1 d . . . . .
C36 C -0.0651(6) 1.0316(14) 0.3093(11) 0.206(7) Uani 1 1 d . . . . .
H36A H -0.035503 1.066685 0.369755 0.308 Uiso 1 1 calc R U . . .
H36B H -0.076770 1.111584 0.268398 0.308 Uiso 1 1 calc R U . . .
H36C H -0.047702 0.952720 0.298892 0.308 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 C3 2.028(4) . ?
Pd1 N4 2.085(4) . ?
Pd1 P1 2.3163(11) . ?
Pd1 P2 2.3260(10) . ?
P1 C23 1.813(5) . ?
P1 C24 1.814(5) . ?
P1 C25 1.823(5) . ?
P2 C28 1.807(5) . ?
P2 C27 1.811(4) . ?
P2 C29 1.823(5) . ?
N1 C1 1.380(4) . ?
N1 C2 1.438(4) . ?
N1 H1 0.8600 . ?
N2 C1 1.286(4) . ?
N2 C9 1.423(5) . ?
N3 C1 1.388(5) . ?
N3 C16 1.426(5) . ?
N3 H3 0.8600 . ?
N4 C26 1.153(6) . ?
S1 C26 1.629(4) . ?
C2 C3 1.396(5) . ?
C2 C7 1.412(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.399(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.510(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.386(7) . ?
C9 C14 1.416(6) . ?
C10 C11 1.394(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.478(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.382(6) . ?
C16 C21 1.396(6) . ?
C17 C18 1.390(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.408(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.499(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.270(17) . ?
C30 C31 1.44(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.48(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.39(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.254(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.327(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.569(15) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Pd1 N4 178.53(17) . . ?
C3 Pd1 P1 89.35(10) . . ?
N4 Pd1 P1 89.23(11) . . ?
C3 Pd1 P2 87.54(11) . . ?
N4 Pd1 P2 93.87(12) . . ?
P1 Pd1 P2 176.33(4) . . ?
C23 P1 C24 104.6(3) . . ?
C23 P1 C25 103.2(3) . . ?
C24 P1 C25 104.3(3) . . ?
C23 P1 Pd1 111.38(17) . . ?
C24 P1 Pd1 120.21(17) . . ?
C25 P1 Pd1 111.5(2) . . ?
C28 P2 C27 103.9(3) . . ?
C28 P2 C29 103.4(3) . . ?
C27 P2 C29 102.8(2) . . ?
C28 P2 Pd1 113.77(18) . . ?
C27 P2 Pd1 116.64(14) . . ?
C29 P2 Pd1 114.74(19) . . ?
C1 N1 C2 124.2(3) . . ?
C1 N1 H1 117.9 . . ?
C2 N1 H1 117.9 . . ?
C1 N2 C9 119.5(3) . . ?
C1 N3 C16 123.9(3) . . ?
C1 N3 H3 118.0 . . ?
C16 N3 H3 118.0 . . ?
C26 N4 Pd1 177.1(4) . . ?
N2 C1 N1 121.4(3) . . ?
N2 C1 N3 124.5(3) . . ?
N1 C1 N3 114.0(3) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 N1 118.4(3) . . ?
C7 C2 N1 120.2(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 Pd1 120.0(3) . . ?
C2 C3 Pd1 121.0(2) . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.1(3) . . ?
C6 C7 C8 120.3(3) . . ?
C2 C7 C8 121.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 N2 120.5(4) . . ?
C14 C9 N2 120.6(4) . . ?
C9 C10 C11 122.2(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 122.1(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C9 117.8(4) . . ?
C13 C14 C15 121.4(4) . . ?
C9 C14 C15 120.8(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.8(4) . . ?
C17 C16 N3 120.0(4) . . ?
C21 C16 N3 120.2(4) . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 122.5(5) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C20 117.1(4) . . ?
C16 C21 C22 121.1(5) . . ?
C20 C21 C22 121.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 S1 179.0(5) . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 123.8(18) . . ?
C35 C30 H30 118.1 . . ?
C31 C30 H30 118.1 . . ?
C30 C31 C32 109.0(14) . . ?
C30 C31 H31 125.5 . . ?
C32 C31 H31 125.5 . . ?
C33 C32 C31 124.2(17) . . ?
C33 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C34 C33 C32 114.7(15) . . ?
C34 C33 H33 122.7 . . ?
C32 C33 H33 122.7 . . ?
C33 C34 C35 127.6(15) . . ?
C33 C34 H34 116.2 . . ?
C35 C34 H34 116.2 . . ?
C30 C35 C34 120.6(13) . . ?
C30 C35 C36 118.7(12) . . ?
C34 C35 C36 120.6(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N2 C1 N1 -178.8(3) . . . . ?
C9 N2 C1 N3 -0.7(6) . . . . ?
C2 N1 C1 N2 -17.6(5) . . . . ?
C2 N1 C1 N3 164.1(3) . . . . ?
C16 N3 C1 N2 -176.5(4) . . . . ?
C16 N3 C1 N1 1.7(5) . . . . ?
C1 N1 C2 C3 -110.7(4) . . . . ?
C1 N1 C2 C7 74.9(4) . . . . ?
C7 C2 C3 C4 -3.8(5) . . . . ?
N1 C2 C3 C4 -178.2(3) . . . . ?
C7 C2 C3 Pd1 176.5(2) . . . . ?
N1 C2 C3 Pd1 2.1(4) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
Pd1 C3 C4 C5 -179.9(3) . . . . ?
C3 C4 C5 C6 2.5(6) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C5 C6 C7 C8 176.1(3) . . . . ?
C3 C2 C7 C6 4.1(5) . . . . ?
N1 C2 C7 C6 178.4(3) . . . . ?
C3 C2 C7 C8 -173.1(3) . . . . ?
N1 C2 C7 C8 1.2(5) . . . . ?
C1 N2 C9 C10 -87.9(5) . . . . ?
C1 N2 C9 C14 98.1(4) . . . . ?
C14 C9 C10 C11 -1.7(7) . . . . ?
N2 C9 C10 C11 -175.8(5) . . . . ?
C9 C10 C11 C12 2.0(10) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
C12 C13 C14 C9 1.7(8) . . . . ?
C12 C13 C14 C15 -179.7(6) . . . . ?
C10 C9 C14 C13 -0.1(6) . . . . ?
N2 C9 C14 C13 174.0(4) . . . . ?
C10 C9 C14 C15 -178.7(5) . . . . ?
N2 C9 C14 C15 -4.6(7) . . . . ?
C1 N3 C16 C17 -78.6(5) . . . . ?
C1 N3 C16 C21 101.5(5) . . . . ?
C21 C16 C17 C18 -1.3(6) . . . . ?
N3 C16 C17 C18 178.8(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C17 C16 C21 C20 0.7(6) . . . . ?
N3 C16 C21 C20 -179.3(4) . . . . ?
C17 C16 C21 C22 -177.2(5) . . . . ?
N3 C16 C21 C22 2.7(7) . . . . ?
C19 C20 C21 C16 0.4(8) . . . . ?
C19 C20 C21 C22 178.3(6) . . . . ?
C35 C30 C31 C32 2.3(17) . . . . ?
C30 C31 C32 C33 -3.7(17) . . . . ?
C31 C32 C33 C34 3.7(17) . . . . ?
C32 C33 C34 C35 -2.0(14) . . . . ?
C31 C30 C35 C34 -1.0(16) . . . . ?
C31 C30 C35 C36 -177.5(11) . . . . ?
C33 C34 C35 C30 0.7(14) . . . . ?
C33 C34 C35 C36 177.2(10) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.073


# start Validation Reply Form
_vrf_PLAT234_18                  
;
PROBLEM: Large Hirshfeld Difference C31      --C32              0.32 Ang.  
RESPONSE: This alert is related to disordered toluene solvent molecule 
and can be safely ignored
;
_vrf_PLAT331_18                  
;
PROBLEM: Small Average Phenyl C-C Dist C30      -C35            1.32 Ang.  
RESPONSE: This alert is related to disordered toluene solvent molecule 
and can be safely ignored
;
# end Validation Reply Form


####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1838677'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H41 Cl3 N7 P Pd S, C H Cl3'
_chemical_formula_sum            'C30 H41 Cl3 N7 P Pd S'
_chemical_formula_weight         775.48

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6013(5)
_cell_length_b                   12.8550(6)
_cell_length_c                   13.2434(7)
_cell_angle_alpha                110.543(4)
_cell_angle_beta                 98.363(4)
_cell_angle_gamma                96.758(3)
_cell_volume                     1799.19(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7346
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean 0.3703
_diffrn_reflns_number            26544
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.215
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7346
_reflns_number_gt                6717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+1.5570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7346
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.14195(2) -0.03505(2) 0.28102(2) 0.04253(11) Uani 1 1 d . . . . .
P1 P -0.00844(9) -0.18343(8) 0.23001(9) 0.0540(2) Uani 1 1 d . . . . .
S1 S 0.43357(13) -0.27446(12) 0.29174(12) 0.0810(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3870(4) -0.2117(2) 0.0036(3) 0.243(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2690(3) -0.4266(3) -0.0678(3) 0.1843(11) Uani 1 1 d . . . . .
Cl3 Cl 0.5113(3) -0.3941(5) -0.0673(3) 0.249(2) Uani 1 1 d . . . . .
N1 N 0.2804(2) 0.1052(2) 0.3371(2) 0.0428(6) Uani 1 1 d . . . . .
N2 N 0.3581(3) 0.2902(2) 0.4598(3) 0.0577(8) Uani 1 1 d . . . . .
H2 H 0.426122 0.272997 0.475084 0.069 Uiso 1 1 calc R U . . .
N3 N 0.1567(2) 0.2286(2) 0.4077(2) 0.0449(6) Uani 1 1 d . . . . .
H3 H 0.148185 0.275644 0.469787 0.054 Uiso 1 1 calc R U . . .
N4 N -0.1219(3) -0.1551(4) 0.2905(4) 0.0752(10) Uani 1 1 d . . . . .
N5 N -0.0562(4) -0.2356(3) 0.0946(3) 0.0803(11) Uani 1 1 d . . . . .
N6 N 0.0214(4) -0.2960(3) 0.2566(4) 0.0882(13) Uani 1 1 d . . . . .
N7 N 0.2644(3) -0.1367(3) 0.3000(3) 0.0615(8) Uani 1 1 d . . . . .
C1 C 0.2666(3) 0.2047(3) 0.3987(3) 0.0422(7) Uani 1 1 d . . . . .
C2 C 0.3962(3) 0.0889(3) 0.3196(3) 0.0467(8) Uani 1 1 d . . . . .
C3 C 0.4801(3) 0.0786(3) 0.4007(4) 0.0546(9) Uani 1 1 d . . . . .
H3A H 0.461032 0.083698 0.467884 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5903(4) 0.0611(4) 0.3818(4) 0.0692(11) Uani 1 1 d . . . . .
H4 H 0.646263 0.054931 0.436337 0.083 Uiso 1 1 calc R U . . .
C5 C 0.6182(4) 0.0527(4) 0.2835(5) 0.0780(14) Uani 1 1 d . . . . .
H5 H 0.693287 0.040826 0.270899 0.094 Uiso 1 1 calc R U . . .
C6 C 0.5367(4) 0.0616(4) 0.2030(4) 0.0744(12) Uani 1 1 d . . . . .
H6 H 0.557060 0.054998 0.135940 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4238(4) 0.0802(3) 0.2188(3) 0.0583(9) Uani 1 1 d . . . . .
C8 C 0.3338(5) 0.0882(5) 0.1306(4) 0.0860(15) Uani 1 1 d . . . . .
H8A H 0.259037 0.043816 0.125543 0.129 Uiso 1 1 calc R U . . .
H8B H 0.358829 0.060405 0.061570 0.129 Uiso 1 1 calc R U . . .
H8C H 0.325411 0.165675 0.148020 0.129 Uiso 1 1 calc R U . . .
C9 C 0.3489(3) 0.4064(3) 0.5002(3) 0.0480(8) Uani 1 1 d . . . . .
C10 C 0.3630(4) 0.4635(3) 0.6116(4) 0.0633(10) Uani 1 1 d . . . . .
H10 H 0.376941 0.425985 0.659556 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3564(5) 0.5777(4) 0.6525(4) 0.0784(13) Uani 1 1 d . . . . .
H11 H 0.366117 0.616655 0.727926 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3360(4) 0.6320(4) 0.5828(5) 0.0777(13) Uani 1 1 d . . . . .
H12 H 0.331269 0.708285 0.610573 0.093 Uiso 1 1 calc R U . . .
C13 C 0.3225(4) 0.5766(4) 0.4734(5) 0.0710(12) Uani 1 1 d . . . . .
H13 H 0.308717 0.615717 0.426975 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3284(3) 0.4621(3) 0.4277(3) 0.0572(9) Uani 1 1 d . . . . .
C15 C 0.3152(5) 0.4019(5) 0.3057(4) 0.0849(14) Uani 1 1 d . . . . .
H15A H 0.375349 0.356375 0.291431 0.127 Uiso 1 1 calc R U . . .
H15B H 0.323476 0.456406 0.271613 0.127 Uiso 1 1 calc R U . . .
H15C H 0.238458 0.354509 0.275978 0.127 Uiso 1 1 calc R U . . .
C16 C 0.0551(3) 0.1812(3) 0.3217(3) 0.0414(7) Uani 1 1 d . . . . .
C17 C 0.0332(3) 0.0675(3) 0.2536(3) 0.0441(7) Uani 1 1 d . . . . .
C18 C -0.0654(3) 0.0331(3) 0.1663(3) 0.0576(9) Uani 1 1 d . . . . .
H18 H -0.081351 -0.041354 0.116471 0.069 Uiso 1 1 calc R U . . .
C19 C -0.1384(4) 0.1045(4) 0.1518(3) 0.0657(11) Uani 1 1 d . . . . .
H19 H -0.202405 0.078520 0.092597 0.079 Uiso 1 1 calc R U . . .
C20 C -0.1180(3) 0.2139(4) 0.2237(4) 0.0617(10) Uani 1 1 d . . . . .
H20 H -0.169965 0.261317 0.214901 0.074 Uiso 1 1 calc R U . . .
C21 C -0.0209(3) 0.2552(3) 0.3096(3) 0.0494(8) Uani 1 1 d . . . . .
C22 C 0.0000(4) 0.3771(3) 0.3869(4) 0.0661(11) Uani 1 1 d . . . . .
H22A H -0.064466 0.411714 0.367879 0.099 Uiso 1 1 calc R U . . .
H22B H 0.072736 0.416376 0.380774 0.099 Uiso 1 1 calc R U . . .
H22C H 0.004923 0.380937 0.461107 0.099 Uiso 1 1 calc R U . . .
C23 C -0.1185(5) -0.0515(6) 0.3793(5) 0.0932(17) Uani 1 1 d . . . . .
H23A H -0.054724 0.004259 0.380973 0.140 Uiso 1 1 calc R U . . .
H23B H -0.192189 -0.025717 0.369308 0.140 Uiso 1 1 calc R U . . .
H23C H -0.106484 -0.063244 0.447500 0.140 Uiso 1 1 calc R U . . .
C24 C -0.2177(6) -0.2433(7) 0.2840(7) 0.148(3) Uani 1 1 d . . . . .
H24A H -0.238893 -0.226215 0.354797 0.222 Uiso 1 1 calc R U . . .
H24B H -0.191912 -0.314790 0.262213 0.222 Uiso 1 1 calc R U . . .
H24C H -0.285352 -0.246803 0.230891 0.222 Uiso 1 1 calc R U . . .
C25 C 0.0170(6) -0.2177(7) 0.0202(5) 0.128(3) Uani 1 1 d . . . . .
H25A H 0.055643 -0.281187 -0.006459 0.191 Uiso 1 1 calc R U . . .
H25B H 0.075591 -0.150353 0.058540 0.191 Uiso 1 1 calc R U . . .
H25C H -0.031692 -0.209659 -0.040801 0.191 Uiso 1 1 calc R U . . .
C26 C -0.1694(7) -0.3010(9) 0.0349(7) 0.170(4) Uani 1 1 d . . . . .
H26A H -0.174360 -0.316670 -0.042127 0.255 Uiso 1 1 calc R U . . .
H26B H -0.230110 -0.259552 0.060051 0.255 Uiso 1 1 calc R U . . .
H26C H -0.180124 -0.370724 0.046721 0.255 Uiso 1 1 calc R U . . .
C27 C 0.0553(8) -0.2835(7) 0.3679(7) 0.142(3) Uani 1 1 d . . . . .
H27A H 0.005838 -0.340163 0.381885 0.213 Uiso 1 1 calc R U . . .
H27B H 0.046626 -0.209898 0.415093 0.213 Uiso 1 1 calc R U . . .
H27C H 0.136530 -0.291921 0.382279 0.213 Uiso 1 1 calc R U . . .
C28 C 0.0670(7) -0.3853(5) 0.1780(7) 0.126(3) Uani 1 1 d . . . . .
H28A H 0.147704 -0.384472 0.208235 0.189 Uiso 1 1 calc R U . . .
H28B H 0.063565 -0.372631 0.110481 0.189 Uiso 1 1 calc R U . . .
H28C H 0.019777 -0.457302 0.163885 0.189 Uiso 1 1 calc R U . . .
C29 C 0.3348(4) -0.1928(3) 0.2962(3) 0.0558(9) Uani 1 1 d . . . . .
C30 C 0.4068(7) -0.3369(6) 0.0041(6) 0.115(2) Uani 1 1 d . . . . .
H30 H 0.424469 -0.334122 0.079742 0.137 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 C17 2.014(3) . ?
Pd1 N7 2.087(3) . ?
Pd1 N1 2.101(3) . ?
Pd1 P1 2.2601(9) . ?
P1 N4 1.650(4) . ?
P1 N5 1.659(4) . ?
P1 N6 1.667(4) . ?
S1 C29 1.636(4) . ?
Cl1 C30 1.654(8) . ?
Cl2 C30 1.774(8) . ?
Cl3 C30 1.720(8) . ?
N1 C1 1.297(4) . ?
N1 C2 1.423(4) . ?
N2 C1 1.357(4) . ?
N2 C9 1.422(4) . ?
N2 H2 0.8600 . ?
N3 C1 1.357(4) . ?
N3 C16 1.419(4) . ?
N3 H3 0.8600 . ?
N4 C23 1.426(7) . ?
N4 C24 1.462(7) . ?
N5 C26 1.424(7) . ?
N5 C25 1.450(7) . ?
N6 C27 1.416(9) . ?
N6 C28 1.464(8) . ?
N7 C29 1.146(5) . ?
C2 C7 1.388(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.368(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.358(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.489(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.373(6) . ?
C9 C14 1.395(5) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.347(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.503(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.392(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.406(5) . ?
C18 C19 1.363(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.509(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30 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
C17 Pd1 N7 174.53(13) . . ?
C17 Pd1 N1 87.22(12) . . ?
N7 Pd1 N1 89.64(11) . . ?
C17 Pd1 P1 92.85(10) . . ?
N7 Pd1 P1 90.52(9) . . ?
N1 Pd1 P1 176.95(8) . . ?
N4 P1 N5 109.0(2) . . ?
N4 P1 N6 101.6(2) . . ?
N5 P1 N6 103.1(2) . . ?
N4 P1 Pd1 114.32(15) . . ?
N5 P1 Pd1 110.72(14) . . ?
N6 P1 Pd1 117.08(17) . . ?
C1 N1 C2 118.5(3) . . ?
C1 N1 Pd1 121.5(2) . . ?
C2 N1 Pd1 119.5(2) . . ?
C1 N2 C9 124.3(3) . . ?
C1 N2 H2 117.8 . . ?
C9 N2 H2 117.8 . . ?
C1 N3 C16 124.4(3) . . ?
C1 N3 H3 117.8 . . ?
C16 N3 H3 117.8 . . ?
C23 N4 C24 111.8(5) . . ?
C23 N4 P1 122.9(3) . . ?
C24 N4 P1 122.5(5) . . ?
C26 N5 C25 110.7(5) . . ?
C26 N5 P1 127.2(4) . . ?
C25 N5 P1 122.1(4) . . ?
C27 N6 C28 114.8(5) . . ?
C27 N6 P1 118.2(4) . . ?
C28 N6 P1 120.9(5) . . ?
C29 N7 Pd1 170.2(4) . . ?
N1 C1 N2 123.5(3) . . ?
N1 C1 N3 120.9(3) . . ?
N2 C1 N3 115.5(3) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 N1 118.8(3) . . ?
C3 C2 N1 121.0(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 117.6(4) . . ?
C2 C7 C8 120.5(4) . . ?
C6 C7 C8 121.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.5(3) . . ?
C10 C9 N2 119.0(4) . . ?
C14 C9 N2 120.4(3) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 117.2(4) . . ?
C13 C14 C15 121.3(4) . . ?
C9 C14 C15 121.4(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.4(3) . . ?
C17 C16 N3 121.2(3) . . ?
C21 C16 N3 116.3(3) . . ?
C16 C17 C18 115.5(3) . . ?
C16 C17 Pd1 120.1(2) . . ?
C18 C17 Pd1 124.3(3) . . ?
C19 C18 C17 122.6(4) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 118.3(3) . . ?
C20 C21 C22 119.3(3) . . ?
C16 C21 C22 122.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 S1 178.8(4) . . ?
Cl1 C30 Cl3 115.0(5) . . ?
Cl1 C30 Cl2 104.0(4) . . ?
Cl3 C30 Cl2 106.1(5) . . ?
Cl1 C30 H30 110.5 . . ?
Cl3 C30 H30 110.5 . . ?
Cl2 C30 H30 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 P1 N4 C23 -133.6(4) . . . . ?
N6 P1 N4 C23 118.0(4) . . . . ?
Pd1 P1 N4 C23 -9.1(5) . . . . ?
N5 P1 N4 C24 66.8(6) . . . . ?
N6 P1 N4 C24 -41.7(6) . . . . ?
Pd1 P1 N4 C24 -168.7(5) . . . . ?
N4 P1 N5 C26 -30.9(7) . . . . ?
N6 P1 N5 C26 76.5(7) . . . . ?
Pd1 P1 N5 C26 -157.5(7) . . . . ?
N4 P1 N5 C25 148.7(5) . . . . ?
N6 P1 N5 C25 -104.0(5) . . . . ?
Pd1 P1 N5 C25 22.1(6) . . . . ?
N4 P1 N6 C27 -61.7(5) . . . . ?
N5 P1 N6 C27 -174.7(5) . . . . ?
Pd1 P1 N6 C27 63.5(5) . . . . ?
N4 P1 N6 C28 147.1(5) . . . . ?
N5 P1 N6 C28 34.2(5) . . . . ?
Pd1 P1 N6 C28 -87.7(5) . . . . ?
C2 N1 C1 N2 -9.5(5) . . . . ?
Pd1 N1 C1 N2 162.3(3) . . . . ?
C2 N1 C1 N3 172.1(3) . . . . ?
Pd1 N1 C1 N3 -16.1(4) . . . . ?
C9 N2 C1 N1 159.8(4) . . . . ?
C9 N2 C1 N3 -21.7(5) . . . . ?
C16 N3 C1 N1 -33.3(5) . . . . ?
C16 N3 C1 N2 148.2(3) . . . . ?
C1 N1 C2 C7 -104.9(4) . . . . ?
Pd1 N1 C2 C7 83.1(3) . . . . ?
C1 N1 C2 C3 76.8(4) . . . . ?
Pd1 N1 C2 C3 -95.2(3) . . . . ?
C7 C2 C3 C4 0.6(5) . . . . ?
N1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C3 C2 C7 C6 -0.2(5) . . . . ?
N1 C2 C7 C6 -178.5(3) . . . . ?
C3 C2 C7 C8 178.5(4) . . . . ?
N1 C2 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C5 C6 C7 C8 -179.1(5) . . . . ?
C1 N2 C9 C10 113.1(4) . . . . ?
C1 N2 C9 C14 -68.3(5) . . . . ?
C14 C9 C10 C11 0.3(6) . . . . ?
N2 C9 C10 C11 178.8(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C9 0.2(6) . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
N2 C9 C14 C13 -178.9(3) . . . . ?
C10 C9 C14 C15 178.7(4) . . . . ?
N2 C9 C14 C15 0.1(5) . . . . ?
C1 N3 C16 C17 41.4(5) . . . . ?
C1 N3 C16 C21 -138.5(3) . . . . ?
C21 C16 C17 C18 4.7(5) . . . . ?
N3 C16 C17 C18 -175.2(3) . . . . ?
C21 C16 C17 Pd1 -176.9(2) . . . . ?
N3 C16 C17 Pd1 3.2(4) . . . . ?
C16 C17 C18 C19 -3.1(6) . . . . ?
Pd1 C17 C18 C19 178.6(3) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 2.5(7) . . . . ?
C19 C20 C21 C16 -0.9(6) . . . . ?
C19 C20 C21 C22 179.2(4) . . . . ?
C17 C16 C21 C20 -2.9(5) . . . . ?
N3 C16 C21 C20 177.0(3) . . . . ?
C17 C16 C21 C22 177.0(4) . . . . ?
N3 C16 C21 C22 -3.0(5) . . . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.076

