# 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 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. 
# 
#######################################################################

data_exp_583
_database_code_depnum_ccdc_archive 'CCDC 2215414'
loop_
_audit_author_name
_audit_author_address
'Sodio C. N. Hsu'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N3 O3 P Pd S'
_chemical_formula_sum            'C36 H36 N3 O3 P Pd S'
_chemical_formula_weight         728.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9766(3)
_cell_length_b                   15.6463(3)
_cell_length_c                   14.7578(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.475(2)
_cell_angle_gamma                90
_cell_volume                     3298.57(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19119
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9780
_cell_measurement_theta_min      2.1360
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31464
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.070
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50   40.45    --   10.60  82.00   0.00   52
  2  ω     11.00  37.00   0.50   40.45    --   10.60  77.00-180.00   52
  3  ω     11.00 100.00   0.50   40.45    --   10.60  57.00 -30.00  178
  4  ω     -6.00  43.00   0.50   40.45    --   10.60  82.00  30.00   98
  5  ω     65.00  97.00   0.50   40.45    --   10.60  77.00  90.00   64
  6  ω    -79.00  40.00   0.50   40.45    --   10.60 -57.00  60.00  238
  7  ω    -92.00  17.00   0.50   40.45    --  -10.90 -82.00  30.00  218
  8  ω    -41.00   4.00   0.50   40.45    --  -10.90 -82.00 -60.00   90
  9  ω    -35.00   6.00   0.50   40.45    --  -10.90 -82.00 -30.00   82
 10  ω    -97.00 -68.00   0.50   40.45    --  -10.90 -82.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234515000
_diffrn_orient_matrix_UB_12      0.0399620000
_diffrn_orient_matrix_UB_13      -0.0060206000
_diffrn_orient_matrix_UB_21      0.0432252000
_diffrn_orient_matrix_UB_22      0.0212915000
_diffrn_orient_matrix_UB_23      0.0064443000
_diffrn_orient_matrix_UB_31      -0.0066955000
_diffrn_orient_matrix_UB_32      -0.0021301000
_diffrn_orient_matrix_UB_33      -0.0496404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6173
_reflns_number_total             6876
_reflns_odcompleteness_completeness 99.40
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+5.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), N3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41520(17) 0.63354(16) 0.78994(17) 0.0175(5) Uani 1 1 d . . . . .
H1 H 0.4450 0.6659 0.8453 0.021 Uiso 1 1 calc R U . . .
N1 N 0.45985(13) 0.56744(13) 0.77326(14) 0.0147(4) Uani 1 1 d . . . . .
O1 O 0.28674(11) 0.55334(11) 0.61312(11) 0.0160(4) Uani 1 1 d . . . . .
P1 P 0.34249(4) 0.38283(4) 0.55748(4) 0.01237(13) Uani 1 1 d . . . . .
Pd1 Pd 0.40747(2) 0.48673(2) 0.66323(2) 0.01234(6) Uani 1 1 d . . . . .
S1 S 0.54368(4) 0.41813(4) 0.72105(4) 0.01676(13) Uani 1 1 d . . . . .
C2 C 0.32599(17) 0.66229(16) 0.73335(17) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.54640(14) 0.55160(13) 0.84035(14) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.23372(14) 0.70359(12) 0.82692(14) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.26904(16) 0.62228(15) 0.65265(16) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.67513(14) 0.46322(14) 0.87647(15) 0.0212(5) Uani 1 1 d . . . . .
H3 H 0.7041 0.4206 0.8583 0.025 Uiso 1 1 calc R U . . .
O3 O 0.22656(12) 0.78990(11) 0.69863(12) 0.0225(4) Uani 1 1 d . . . . .
C4 C 0.17866(17) 0.66301(16) 0.60352(17) 0.0171(5) Uani 1 1 d . . . . .
C5 C 0.11264(17) 0.62330(17) 0.52797(17) 0.0193(5) Uani 1 1 d . . . . .
H5 H 0.1237 0.5670 0.5099 0.023 Uiso 1 1 calc R U . . .
C6 C 0.03097(17) 0.66539(18) 0.47906(19) 0.0228(6) Uani 1 1 d . . . . .
H6 H -0.0137 0.6379 0.4278 0.027 Uiso 1 1 calc R U . . .
C7 C 0.01457(18) 0.74764(18) 0.5050(2) 0.0245(6) Uani 1 1 d . . . . .
H7 H -0.0413 0.7765 0.4711 0.029 Uiso 1 1 calc R U . . .
C8 C 0.07912(18) 0.78817(17) 0.58010(19) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.0673 0.8442 0.5985 0.027 Uiso 1 1 calc R U . . .
C9 C 0.16083(17) 0.74611(16) 0.62798(18) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.28528(19) 0.73663(18) 0.77174(18) 0.0239(6) Uani 1 1 d . . . . .
H10 H 0.3375 0.7720 0.8128 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1984(3) 0.7671(2) 0.8776(2) 0.0416(8) Uani 1 1 d . . . . .
H11A H 0.1497 0.8007 0.8326 0.062 Uiso 1 1 calc R U . . .
H11B H 0.2495 0.8049 0.9119 0.062 Uiso 1 1 calc R U . . .
H11C H 0.1718 0.7389 0.9230 0.062 Uiso 1 1 calc R U . . .
C12 C 0.58825(16) 0.48492(16) 0.82030(16) 0.0161(5) Uani 1 1 d . . . . .
C13 C 0.72297(17) 0.50674(16) 0.96542(17) 0.0180(5) Uani 1 1 d . . . . .
H13 H 0.7099 0.5693 0.9563 0.022 Uiso 1 1 calc R U . . .
C14 C 0.68887(18) 0.47666(18) 1.04736(18) 0.0232(6) Uani 1 1 d . . . . .
H14A H 0.6962 0.4139 1.0542 0.028 Uiso 1 1 calc R U . . .
H14B H 0.6216 0.4903 1.0336 0.028 Uiso 1 1 calc R U . . .
C15 C 0.74428(19) 0.51986(19) 1.14009(18) 0.0259(6) Uani 1 1 d . . . . .
H15A H 0.7320 0.5821 1.1352 0.031 Uiso 1 1 calc R U . . .
H15B H 0.7230 0.4974 1.1929 0.031 Uiso 1 1 calc R U . . .
C16 C 0.84904(19) 0.50410(18) 1.16175(19) 0.0280(6) Uani 1 1 d . . . . .
H16A H 0.8833 0.5346 1.2207 0.034 Uiso 1 1 calc R U . . .
H16B H 0.8622 0.4422 1.1719 0.034 Uiso 1 1 calc R U . . .
C17 C 0.88272(19) 0.5354(2) 1.0798(2) 0.0313(7) Uani 1 1 d . . . . .
H17A H 0.8750 0.5982 1.0738 0.038 Uiso 1 1 calc R U . . .
H17B H 0.9501 0.5222 1.0935 0.038 Uiso 1 1 calc R U . . .
C18 C 0.82810(18) 0.4932(2) 0.98666(19) 0.0285(6) Uani 1 1 d . . . . .
H18A H 0.8417 0.4311 0.9902 0.034 Uiso 1 1 calc R U . . .
H18B H 0.8487 0.5173 0.9342 0.034 Uiso 1 1 calc R U . . .
C19 C 0.29068(16) 0.31028(15) 0.62348(16) 0.0143(5) Uani 1 1 d . . . . .
C20 C 0.22053(17) 0.34233(17) 0.65880(17) 0.0189(5) Uani 1 1 d . . . . .
H20 H 0.1988 0.3993 0.6444 0.023 Uiso 1 1 calc R U . . .
C21 C 0.18265(18) 0.29167(18) 0.71448(18) 0.0221(6) Uani 1 1 d . . . . .
H21 H 0.1342 0.3136 0.7373 0.027 Uiso 1 1 calc R U . . .
C22 C 0.21484(19) 0.20915(17) 0.73724(18) 0.0237(6) Uani 1 1 d . . . . .
H22 H 0.1878 0.1741 0.7745 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2862(2) 0.17808(18) 0.70571(19) 0.0259(6) Uani 1 1 d . . . . .
H23 H 0.3094 0.1220 0.7228 0.031 Uiso 1 1 calc R U . . .
C24 C 0.32468(18) 0.22820(16) 0.64908(17) 0.0194(5) Uani 1 1 d . . . . .
H24 H 0.3742 0.2064 0.6279 0.023 Uiso 1 1 calc R U . . .
C25 C 0.41413(17) 0.32200(16) 0.50146(16) 0.0154(5) Uani 1 1 d . . . . .
C26 C 0.49797(18) 0.35668(17) 0.49722(19) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.5186 0.4099 0.5272 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5520(2) 0.31462(19) 0.4497(2) 0.0281(6) Uani 1 1 d . . . . .
H27 H 0.6093 0.3391 0.4472 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5227(2) 0.23720(19) 0.4061(2) 0.0295(6) Uani 1 1 d . . . . .
H28 H 0.5601 0.2080 0.3742 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4384(2) 0.20205(19) 0.4088(2) 0.0284(6) Uani 1 1 d . . . . .
H29 H 0.4179 0.1490 0.3783 0.034 Uiso 1 1 calc R U . . .
C30 C 0.38407(18) 0.24413(17) 0.45586(18) 0.0218(6) Uani 1 1 d . . . . .
H30 H 0.3262 0.2201 0.4572 0.026 Uiso 1 1 calc R U . . .
C31 C 0.24778(16) 0.42143(15) 0.45665(16) 0.0147(5) Uani 1 1 d . . . . .
C32 C 0.15498(17) 0.39568(17) 0.43692(17) 0.0198(5) Uani 1 1 d . . . . .
H32 H 0.1381 0.3546 0.4763 0.024 Uiso 1 1 calc R U . . .
C33 C 0.08687(18) 0.43005(19) 0.35952(18) 0.0256(6) Uani 1 1 d . . . . .
H33 H 0.0234 0.4130 0.3468 0.031 Uiso 1 1 calc R U . . .
C34 C 0.11086(19) 0.48851(19) 0.30132(18) 0.0274(6) Uani 1 1 d . . . . .
H34 H 0.0639 0.5120 0.2488 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2034(2) 0.51324(17) 0.31917(18) 0.0255(6) Uani 1 1 d . . . . .
H35 H 0.2202 0.5528 0.2782 0.031 Uiso 1 1 calc R U . . .
C36 C 0.27125(18) 0.48014(16) 0.39691(17) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.3345 0.4978 0.4095 0.024 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
C1 H1 0.9500 . ?
C1 N1 1.295(3) . ?
C1 C2 1.419(3) . ?
N1 Pd1 2.0203(19) . ?
N1 N2 1.397(3) . ?
O1 Pd1 2.0246(16) . ?
O1 C3 1.291(3) . ?
P1 Pd1 2.2612(6) . ?
P1 C19 1.815(2) . ?
P1 C25 1.809(2) . ?
P1 C31 1.823(2) . ?
Pd1 S1 2.2354(6) . ?
S1 C12 1.760(2) . ?
C2 C3 1.388(3) . ?
C2 C10 1.501(3) . ?
N2 C12 1.296(3) . ?
O2 C10 1.380(3) . ?
O2 C11 1.437(3) . ?
C3 C4 1.475(3) . ?
N3 H3 0.8800 . ?
N3 C12 1.359(3) . ?
N3 C13 1.461(3) . ?
O3 C9 1.382(3) . ?
O3 C10 1.436(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.396(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.522(4) . ?
C13 C18 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.398(3) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 C30 1.399(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C36 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1 116.9 . . ?
N1 C1 C2 126.1(2) . . ?
C2 C1 H1 116.9 . . ?
C1 N1 Pd1 123.65(16) . . ?
C1 N1 N2 115.42(19) . . ?
N2 N1 Pd1 120.84(15) . . ?
C3 O1 Pd1 123.17(15) . . ?
C19 P1 Pd1 104.13(8) . . ?
C19 P1 C31 106.98(11) . . ?
C25 P1 Pd1 120.15(8) . . ?
C25 P1 C19 108.90(11) . . ?
C25 P1 C31 102.95(11) . . ?
C31 P1 Pd1 113.16(8) . . ?
N1 Pd1 O1 93.47(7) . . ?
N1 Pd1 P1 170.68(6) . . ?
N1 Pd1 S1 84.47(6) . . ?
O1 Pd1 P1 88.05(5) . . ?
O1 Pd1 S1 177.67(5) . . ?
S1 Pd1 P1 94.16(2) . . ?
C12 S1 Pd1 96.15(8) . . ?
C1 C2 C10 116.1(2) . . ?
C3 C2 C1 126.1(2) . . ?
C3 C2 C10 117.3(2) . . ?
C12 N2 N1 112.98(19) . . ?
C10 O2 C11 114.0(2) . . ?
O1 C3 C2 127.4(2) . . ?
O1 C3 C4 114.9(2) . . ?
C2 C3 C4 117.6(2) . . ?
C12 N3 H3 118.2 . . ?
C12 N3 C13 123.6(2) . . ?
C13 N3 H3 118.2 . . ?
C9 O3 C10 114.6(2) . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 C9 118.5(2) . . ?
C9 C4 C3 119.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
O3 C9 C4 120.6(2) . . ?
O3 C9 C8 118.1(2) . . ?
C8 C9 C4 121.3(2) . . ?
C2 C10 H10 108.9 . . ?
O2 C10 C2 107.2(2) . . ?
O2 C10 O3 109.6(2) . . ?
O2 C10 H10 108.9 . . ?
O3 C10 C2 113.1(2) . . ?
O3 C10 H10 108.9 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 S1 125.42(18) . . ?
N2 C12 N3 120.1(2) . . ?
N3 C12 S1 114.43(18) . . ?
N3 C13 H13 108.2 . . ?
N3 C13 C14 112.3(2) . . ?
N3 C13 C18 108.5(2) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C18 111.5(2) . . ?
C18 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.7(2) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.4(2) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.3(2) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.2(2) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 C13 111.5(2) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 P1 117.76(18) . . ?
C24 C19 P1 122.86(19) . . ?
C24 C19 C20 119.0(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P1 118.96(19) . . ?
C26 C25 C30 118.9(2) . . ?
C30 C25 P1 121.90(19) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P1 123.95(19) . . ?
C36 C31 P1 116.99(18) . . ?
C36 C31 C32 119.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 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
C1 N1 N2 C12 -179.9(2) . . . . ?
C1 C2 C3 O1 -1.5(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C1 C2 C10 O2 -89.9(3) . . . . ?
C1 C2 C10 O3 149.2(2) . . . . ?
N1 C1 C2 C3 3.3(4) . . . . ?
N1 C1 C2 C10 175.2(2) . . . . ?
N1 N2 C12 S1 -0.8(3) . . . . ?
N1 N2 C12 N3 177.0(2) . . . . ?
O1 C3 C4 C5 8.3(3) . . . . ?
O1 C3 C4 C9 -166.8(2) . . . . ?
P1 C19 C20 C21 -175.98(19) . . . . ?
P1 C19 C24 C23 175.2(2) . . . . ?
P1 C25 C26 C27 -175.9(2) . . . . ?
P1 C25 C30 C29 176.0(2) . . . . ?
P1 C31 C32 C33 178.5(2) . . . . ?
P1 C31 C36 C35 -179.4(2) . . . . ?
Pd1 N1 N2 C12 3.6(3) . . . . ?
Pd1 O1 C3 C2 -0.3(3) . . . . ?
Pd1 O1 C3 C4 177.98(15) . . . . ?
Pd1 P1 C19 C20 61.24(19) . . . . ?
Pd1 P1 C19 C24 -111.40(19) . . . . ?
Pd1 P1 C25 C26 -22.1(2) . . . . ?
Pd1 P1 C25 C30 163.02(17) . . . . ?
Pd1 P1 C31 C32 -115.5(2) . . . . ?
Pd1 P1 C31 C36 64.4(2) . . . . ?
Pd1 S1 C12 N2 -1.8(2) . . . . ?
Pd1 S1 C12 N3 -179.73(18) . . . . ?
C2 C1 N1 Pd1 -2.8(4) . . . . ?
C2 C1 N1 N2 -179.2(2) . . . . ?
C2 C3 C4 C5 -173.2(2) . . . . ?
C2 C3 C4 C9 11.6(3) . . . . ?
C3 C2 C10 O2 82.8(3) . . . . ?
C3 C2 C10 O3 -38.2(3) . . . . ?
C3 C4 C5 C6 -175.7(2) . . . . ?
C3 C4 C9 O3 -0.9(4) . . . . ?
C3 C4 C9 C8 176.5(2) . . . . ?
N3 C13 C14 C15 176.8(2) . . . . ?
N3 C13 C18 C17 -178.8(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C4 C9 O3 -176.2(2) . . . . ?
C5 C4 C9 C8 1.2(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 O3 176.0(2) . . . . ?
C7 C8 C9 C4 -1.4(4) . . . . ?
C9 O3 C10 C2 48.5(3) . . . . ?
C9 O3 C10 O2 -71.0(3) . . . . ?
C9 C4 C5 C6 -0.5(4) . . . . ?
C10 C2 C3 O1 -173.4(2) . . . . ?
C10 C2 C3 C4 8.4(3) . . . . ?
C10 O3 C9 C4 -29.8(3) . . . . ?
C10 O3 C9 C8 152.7(2) . . . . ?
C11 O2 C10 C2 173.5(2) . . . . ?
C11 O2 C10 O3 -63.4(3) . . . . ?
C12 N3 C13 C14 79.9(3) . . . . ?
C12 N3 C13 C18 -156.5(2) . . . . ?
C13 N3 C12 S1 -176.20(19) . . . . ?
C13 N3 C12 N2 5.7(4) . . . . ?
C13 C14 C15 C16 -56.4(3) . . . . ?
C14 C13 C18 C17 -54.7(3) . . . . ?
C14 C15 C16 C17 57.1(3) . . . . ?
C15 C16 C17 C18 -56.4(3) . . . . ?
C16 C17 C18 C13 55.5(3) . . . . ?
C18 C13 C14 C15 54.9(3) . . . . ?
C19 P1 C25 C26 -141.9(2) . . . . ?
C19 P1 C25 C30 43.2(2) . . . . ?
C19 P1 C31 C32 -1.4(2) . . . . ?
C19 P1 C31 C36 178.46(19) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C19 C24 C23 2.7(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C24 C19 C20 C21 -3.0(4) . . . . ?
C25 P1 C19 C20 -169.44(18) . . . . ?
C25 P1 C19 C24 17.9(2) . . . . ?
C25 P1 C31 C32 113.2(2) . . . . ?
C25 P1 C31 C36 -66.8(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C25 C30 C29 1.1(4) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C31 P1 C19 C20 -58.8(2) . . . . ?
C31 P1 C19 C24 128.5(2) . . . . ?
C31 P1 C25 C26 104.8(2) . . . . ?
C31 P1 C25 C30 -70.1(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C36 C31 C32 C33 -1.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.043 0.229 0.752 55.9 0.0 ?
2 0.043 0.271 0.252 55.9 0.0 ?
3 -0.043 0.729 0.748 55.9 0.0 ?
4 -0.043 0.771 0.248 55.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.226
_oxdiff_exptl_absorpt_empirical_full_min 0.782
