# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
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data_cs3
_database_code_depnum_ccdc_archive 'CCDC 2066887'
_audit_update_record             
;
2021-02-27 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N3 O P Pd S'
_chemical_formula_sum            'C32 H26 N3 O P Pd S'
_chemical_formula_weight         637.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H27 Cl1 N3 O1 P1 Pd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8480(4)
_cell_length_b                   11.6412(5)
_cell_length_c                   14.0807(6)
_cell_angle_alpha                71.591(4)
_cell_angle_beta                 74.372(4)
_cell_angle_gamma                75.139(4)
_cell_volume                     1448.84(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0280
_cell_measurement_theta_min      3.6820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17484
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.495
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  20.00   1.00   26.81    --    9.90 100.00 102.00   51
  2  ω      1.00  51.00   1.00   26.81    --    9.90-100.00  -2.00   50
  3  ω    -36.00  63.00   1.00   26.81    --  -11.62  38.00  60.00   99
  4  ω    -40.00  -3.00   1.00   26.81    --  -11.62  77.00  90.00   37
  5  ω    -31.00  63.00   1.00   26.81    --  -11.62  38.00 -90.00   94
  6  ω    -92.00  12.00   1.00   26.81    --  -11.62 -19.00  90.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0433461000
_diffrn_orient_matrix_UB_12      0.0361859000
_diffrn_orient_matrix_UB_13      0.0332206000
_diffrn_orient_matrix_UB_21      0.0366550000
_diffrn_orient_matrix_UB_22      -0.0374286000
_diffrn_orient_matrix_UB_23      0.0394431000
_diffrn_orient_matrix_UB_31      0.0507442000
_diffrn_orient_matrix_UB_32      0.0395450000
_diffrn_orient_matrix_UB_33      -0.0168359000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5178
_reflns_number_total             6991
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+0.4229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.03642(2) 0.19512(2) 0.74716(2) 0.03952(8) Uani 1 1 d . . . . .
S1 S 0.19202(9) 0.06767(8) 0.74554(6) 0.0546(2) Uani 1 1 d . . . . .
P1 P -0.02558(8) 0.29727(7) 0.85523(5) 0.03797(18) Uani 1 1 d . . . . .
O1 O -0.1616(2) 0.1062(2) 0.52831(15) 0.0500(5) Uani 1 1 d . . . . .
N1 N -0.0411(3) 0.1145(2) 0.64247(17) 0.0406(5) Uani 1 1 d . . . . .
N2 N 0.0787(3) 0.0361(2) 0.60667(18) 0.0441(6) Uani 1 1 d . . . . .
H2 H 0.073(4) -0.001(3) 0.555(3) 0.074(10) Uiso 1 1 d . . . . .
N3 N 0.3082(3) -0.0636(3) 0.6050(2) 0.0488(7) Uani 1 1 d . . . . .
H3 H 0.297(3) -0.089(3) 0.562(2) 0.048(9) Uiso 1 1 d . . . . .
C1 C -0.1526(3) 0.1473(3) 0.5984(2) 0.0385(6) Uani 1 1 d . . . . .
C2 C -0.2640(3) 0.2404(3) 0.6416(2) 0.0400(7) Uani 1 1 d . . . . .
C3 C -0.2328(3) 0.2838(3) 0.7151(2) 0.0404(7) Uani 1 1 d . . . . .
C4 C -0.3359(3) 0.3764(3) 0.7490(2) 0.0517(8) Uani 1 1 d . . . . .
H4 H -0.319673 0.408090 0.797064 0.062 Uiso 1 1 calc R U . . .
C5 C -0.4632(4) 0.4233(3) 0.7131(2) 0.0582(9) Uani 1 1 d . . . . .
H5 H -0.529361 0.486351 0.736704 0.070 Uiso 1 1 calc R U . . .
C6 C -0.4923(4) 0.3780(4) 0.6435(3) 0.0600(9) Uani 1 1 d . . . . .
H6 H -0.578210 0.408538 0.620717 0.072 Uiso 1 1 calc R U . . .
C7 C -0.3920(3) 0.2862(3) 0.6079(2) 0.0540(8) Uani 1 1 d . . . . .
H7 H -0.410537 0.254634 0.560634 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1939(3) 0.0112(3) 0.6456(2) 0.0424(7) Uani 1 1 d . . . . .
C9 C 0.4467(3) -0.1070(3) 0.6274(2) 0.0461(7) Uani 1 1 d . . . . .
C10 C 0.5144(4) -0.0398(4) 0.6597(2) 0.0566(9) Uani 1 1 d . . . . .
H10 H 0.469056 0.038274 0.667359 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6494(4) -0.0897(5) 0.6803(3) 0.0736(12) Uani 1 1 d . . . . .
H11 H 0.693579 -0.045865 0.704284 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7194(5) -0.2023(5) 0.6662(4) 0.0889(14) Uani 1 1 d . . . . .
H12 H 0.810488 -0.234975 0.680677 0.107 Uiso 1 1 calc R U . . .
C13 C 0.6550(5) -0.2671(4) 0.6305(4) 0.0871(13) Uani 1 1 d . . . . .
H13 H 0.703800 -0.342416 0.618157 0.105 Uiso 1 1 calc R U . . .
C14 C 0.5174(4) -0.2204(4) 0.6131(3) 0.0662(10) Uani 1 1 d . . . . .
H14 H 0.472329 -0.265865 0.591450 0.079 Uiso 1 1 calc R U . . .
C15 C -0.1865(3) 0.3258(3) 0.9516(2) 0.0445(7) Uani 1 1 d . . . . .
C16 C -0.2581(4) 0.2287(4) 1.0031(2) 0.0604(9) Uani 1 1 d . . . . .
H16 H -0.226685 0.153963 0.986055 0.073 Uiso 1 1 calc R U . . .
C17 C -0.3779(4) 0.2443(5) 1.0811(3) 0.0782(13) Uani 1 1 d . . . . .
H17 H -0.425951 0.179295 1.116963 0.094 Uiso 1 1 calc R U . . .
C18 C -0.4250(4) 0.3552(6) 1.1050(3) 0.0872(14) Uani 1 1 d . . . . .
H18 H -0.504315 0.364607 1.157491 0.105 Uiso 1 1 calc R U . . .
C19 C -0.3574(4) 0.4511(5) 1.0530(3) 0.0766(12) Uani 1 1 d . . . . .
H19 H -0.391365 0.526403 1.069062 0.092 Uiso 1 1 calc R U . . .
C20 C -0.2377(4) 0.4374(4) 0.9761(2) 0.0586(9) Uani 1 1 d . . . . .
H20 H -0.191299 0.503504 0.940716 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1134(3) 0.2214(3) 0.9311(2) 0.0422(7) Uani 1 1 d . . . . .
C22 C 0.0827(4) 0.1518(3) 1.0310(2) 0.0590(9) Uani 1 1 d . . . . .
H22 H -0.011621 0.143823 1.062616 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1919(5) 0.0938(4) 1.0846(3) 0.0775(12) Uani 1 1 d . . . . .
H23 H 0.170274 0.046911 1.151847 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3303(5) 0.1050(4) 1.0395(3) 0.0793(12) Uani 1 1 d . . . . .
H24 H 0.402814 0.067406 1.076205 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3623(4) 0.1717(4) 0.9398(3) 0.0726(11) Uani 1 1 d . . . . .
H25 H 0.457083 0.178577 0.908614 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2556(4) 0.2286(3) 0.8853(3) 0.0578(9) Uani 1 1 d . . . . .
H26 H 0.278932 0.272291 0.817213 0.069 Uiso 1 1 calc R U . . .
C27 C 0.0271(3) 0.4452(3) 0.7846(2) 0.0449(7) Uani 1 1 d . . . . .
C28 C 0.0730(4) 0.5128(3) 0.8318(3) 0.0598(9) Uani 1 1 d . . . . .
H28 H 0.073247 0.484775 0.901357 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1182(4) 0.6219(4) 0.7744(4) 0.0768(12) Uani 1 1 d . . . . .
H29 H 0.147793 0.667781 0.805917 0.092 Uiso 1 1 calc R U . . .
C30 C 0.1199(5) 0.6625(4) 0.6730(4) 0.0852(13) Uani 1 1 d . . . . .
H30 H 0.150839 0.735871 0.635325 0.102 Uiso 1 1 calc R U . . .
C31 C 0.0763(5) 0.5964(4) 0.6254(3) 0.0800(12) Uani 1 1 d . . . . .
H31 H 0.078547 0.624390 0.555502 0.096 Uiso 1 1 calc R U . . .
C32 C 0.0290(4) 0.4878(3) 0.6819(2) 0.0574(9) Uani 1 1 d . . . . .
H32 H -0.001755 0.443369 0.649813 0.069 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 S1 2.3547(9) . ?
Pd1 P1 2.2444(7) . ?
Pd1 N1 1.997(2) . ?
Pd1 C3 2.040(3) . ?
S1 C8 1.725(3) . ?
P1 C15 1.822(3) . ?
P1 C21 1.835(3) . ?
P1 C27 1.823(3) . ?
O1 C1 1.255(3) . ?
N1 N2 1.377(3) . ?
N1 C1 1.319(4) . ?
N2 H2 0.97(4) . ?
N2 C8 1.319(4) . ?
N3 H3 0.80(3) . ?
N3 C8 1.347(4) . ?
N3 C9 1.412(4) . ?
C1 C2 1.482(4) . ?
C2 C3 1.415(3) . ?
C2 C7 1.384(4) . ?
C3 C4 1.388(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(5) . ?
C7 H7 0.9300 . ?
C9 C10 1.384(4) . ?
C9 C14 1.375(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(4) . ?
C15 C20 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.352(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(4) . ?
C21 C26 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(4) . ?
C27 C32 1.370(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.352(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 S1 97.75(3) . . ?
N1 Pd1 S1 82.64(7) . . ?
N1 Pd1 P1 175.74(7) . . ?
N1 Pd1 C3 80.59(10) . . ?
C3 Pd1 S1 163.18(8) . . ?
C3 Pd1 P1 98.89(8) . . ?
C8 S1 Pd1 96.72(11) . . ?
C15 P1 Pd1 117.28(9) . . ?
C15 P1 C21 103.14(13) . . ?
C15 P1 C27 107.68(14) . . ?
C21 P1 Pd1 114.14(9) . . ?
C27 P1 Pd1 110.52(9) . . ?
C27 P1 C21 102.85(13) . . ?
N2 N1 Pd1 120.24(17) . . ?
C1 N1 Pd1 120.02(19) . . ?
C1 N1 N2 119.2(2) . . ?
N1 N2 H2 118(2) . . ?
C8 N2 N1 119.0(2) . . ?
C8 N2 H2 123(2) . . ?
C8 N3 H3 116(2) . . ?
C8 N3 C9 130.4(2) . . ?
C9 N3 H3 113(2) . . ?
O1 C1 N1 124.4(3) . . ?
O1 C1 C2 124.9(3) . . ?
N1 C1 C2 110.7(2) . . ?
C3 C2 C1 117.8(3) . . ?
C7 C2 C1 120.6(2) . . ?
C7 C2 C3 121.5(3) . . ?
C2 C3 Pd1 110.7(2) . . ?
C4 C3 Pd1 133.1(2) . . ?
C4 C3 C2 116.1(3) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
N2 C8 S1 120.8(2) . . ?
N2 C8 N3 115.7(2) . . ?
N3 C8 S1 123.4(2) . . ?
C10 C9 N3 123.3(3) . . ?
C14 C9 N3 117.2(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 117.2(2) . . ?
C16 C15 C20 119.4(3) . . ?
C20 C15 P1 123.4(2) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P1 122.4(2) . . ?
C22 C21 C26 118.4(3) . . ?
C26 C21 P1 119.2(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 P1 121.3(2) . . ?
C32 C27 P1 119.4(2) . . ?
C32 C27 C28 119.2(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 S1 C8 N2 -7.2(3) . . . . ?
Pd1 S1 C8 N3 175.4(2) . . . . ?
Pd1 P1 C15 C16 44.6(3) . . . . ?
Pd1 P1 C15 C20 -136.6(2) . . . . ?
Pd1 P1 C21 C22 -99.9(3) . . . . ?
Pd1 P1 C21 C26 76.7(3) . . . . ?
Pd1 P1 C27 C28 -165.2(3) . . . . ?
Pd1 P1 C27 C32 11.3(3) . . . . ?
Pd1 N1 N2 C8 2.8(4) . . . . ?
Pd1 N1 C1 O1 176.3(2) . . . . ?
Pd1 N1 C1 C2 -2.8(3) . . . . ?
Pd1 C3 C4 C5 178.9(2) . . . . ?
P1 C15 C16 C17 176.9(3) . . . . ?
P1 C15 C20 C19 -177.4(3) . . . . ?
P1 C21 C22 C23 178.5(3) . . . . ?
P1 C21 C26 C25 -179.3(3) . . . . ?
P1 C27 C28 C29 177.1(3) . . . . ?
P1 C27 C32 C31 -176.3(3) . . . . ?
O1 C1 C2 C3 -175.4(3) . . . . ?
O1 C1 C2 C7 2.3(5) . . . . ?
N1 N2 C8 S1 4.1(4) . . . . ?
N1 N2 C8 N3 -178.3(2) . . . . ?
N1 C1 C2 C3 3.6(4) . . . . ?
N1 C1 C2 C7 -178.7(3) . . . . ?
N2 N1 C1 O1 4.3(4) . . . . ?
N2 N1 C1 C2 -174.8(2) . . . . ?
N3 C9 C10 C11 179.7(3) . . . . ?
N3 C9 C14 C13 178.1(3) . . . . ?
C1 N1 N2 C8 174.8(3) . . . . ?
C1 C2 C3 Pd1 -2.8(3) . . . . ?
C1 C2 C3 C4 176.1(3) . . . . ?
C1 C2 C7 C6 -176.2(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C7 C2 C3 Pd1 179.6(2) . . . . ?
C7 C2 C3 C4 -1.6(4) . . . . ?
C8 N3 C9 C10 -31.8(5) . . . . ?
C8 N3 C9 C14 150.2(3) . . . . ?
C9 N3 C8 S1 -3.3(5) . . . . ?
C9 N3 C8 N2 179.1(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C9 C14 C13 -0.1(5) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 -2.6(7) . . . . ?
C12 C13 C14 C9 2.5(6) . . . . ?
C14 C9 C10 C11 -2.3(5) . . . . ?
C15 P1 C21 C22 28.5(3) . . . . ?
C15 P1 C21 C26 -154.9(2) . . . . ?
C15 P1 C27 C28 65.6(3) . . . . ?
C15 P1 C27 C32 -117.9(3) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C15 C20 C19 1.4(5) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C15 0.2(6) . . . . ?
C20 C15 C16 C17 -2.0(5) . . . . ?
C21 P1 C15 C16 -81.7(2) . . . . ?
C21 P1 C15 C20 97.1(3) . . . . ?
C21 P1 C27 C28 -42.9(3) . . . . ?
C21 P1 C27 C32 133.6(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C21 C26 C25 -2.6(5) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 C21 1.3(6) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
C27 P1 C15 C16 170.0(2) . . . . ?
C27 P1 C15 C20 -11.2(3) . . . . ?
C27 P1 C21 C22 140.4(3) . . . . ?
C27 P1 C21 C26 -43.0(3) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C27 C32 C31 0.2(5) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C27 -0.8(6) . . . . ?
C32 C27 C28 C29 0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.825
