# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_BDU_DrRR_PdSP1OMe_01072022_0ma
_database_code_depnum_ccdc_archive 'CCDC 2191316'
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Inorganic
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H36 N3 O3 P Pd'
_chemical_formula_sum            'C37 H36 N3 O3 P Pd'
_chemical_formula_weight         708.06

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   23.9295(12)
_cell_length_b                   52.455(3)
_cell_length_c                   10.7669(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13514.7(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9667
_cell_measurement_theta_min      2.3042
_cell_measurement_theta_max      29.6953

_exptl_crystal_description       Block
_exptl_crystal_colour            clear
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             5824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.636
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_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  'Bruker D8 Quest XRD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            74297
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9273
_reflns_number_gt                7481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    0.998

_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       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1000P)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_abs_structure_details 
;
 Flack x determined using 2997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9273
_refine_ls_number_parameters     409
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.030
_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 0.75052(2) 0.56122(2) 0.63547(5) 0.03874(11) Uani 1 1 d . . . . .
P1 P 0.75089(4) 0.53593(2) 0.46295(11) 0.0399(2) Uani 1 1 d . . . . .
O1 O 0.66766(13) 0.56335(6) 0.6463(5) 0.0468(7) Uani 1 1 d . . . . .
O2 O 0.83282(12) 0.56137(5) 0.6370(6) 0.0479(7) Uani 1 1 d . . . . .
O3 O 0.42311(14) 0.59457(9) 0.8112(4) 0.0767(12) Uani 1 1 d . . . . .
N1 N 0.74322(13) 0.58577(7) 0.7735(4) 0.0415(8) Uani 1 1 d . . . . .
N2 N 0.68774(14) 0.59121(7) 0.8076(3) 0.0432(7) Uani 1 1 d . . . . .
N3 N 1.01521(17) 0.58321(9) 0.7634(6) 0.0648(12) Uani 1 1 d . . . . .
C1 C 0.65378(17) 0.57858(8) 0.7377(4) 0.0431(9) Uani 1 1 d . . . . .
C2 C 0.59257(17) 0.58175(8) 0.7582(4) 0.0438(9) Uani 1 1 d . . . . .
C3 C 0.55497(19) 0.57489(11) 0.6649(5) 0.0589(12) Uani 1 1 d . . . . .
H3 H 0.568256 0.567398 0.592391 0.071 Uiso 1 1 calc R U . . .
C4 C 0.49822(18) 0.57906(15) 0.6788(7) 0.0668(16) Uani 1 1 d . . . . .
H4 H 0.473893 0.574924 0.614497 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4775(2) 0.58935(10) 0.7876(6) 0.0586(13) Uani 1 1 d . . . . .
C6 C 0.5153(2) 0.59558(11) 0.8824(6) 0.0601(12) Uani 1 1 d . . . . .
H6 H 0.501817 0.602196 0.956742 0.072 Uiso 1 1 calc R U . . .
C7 C 0.57133(19) 0.59214(9) 0.8679(5) 0.0526(10) Uani 1 1 d . . . . .
H7 H 0.595618 0.596741 0.931478 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3850(2) 0.59138(16) 0.7119(8) 0.090(2) Uani 1 1 d . . . . .
H8A H 0.394428 0.602896 0.645861 0.135 Uiso 1 1 calc R U . . .
H8B H 0.347772 0.594933 0.740425 0.135 Uiso 1 1 calc R U . . .
H8C H 0.386865 0.574155 0.682079 0.135 Uiso 1 1 calc R U . . .
C9 C 0.78366(17) 0.59802(8) 0.8240(4) 0.0429(8) Uani 1 1 d . . . . .
H9 H 0.774601 0.610498 0.881948 0.052 Uiso 1 1 calc R U . . .
C10 C 0.84138(16) 0.59398(8) 0.7982(4) 0.0435(9) Uani 1 1 d . . . . .
C11 C 0.86316(17) 0.57599(8) 0.7109(4) 0.0418(8) Uani 1 1 d . . . . .
C12 C 0.92085(18) 0.57295(9) 0.7014(5) 0.0497(10) Uani 1 1 d . . . . .
H12 H 0.934565 0.560901 0.645819 0.060 Uiso 1 1 calc R U . . .
C13 C 0.95880(18) 0.58698(9) 0.7705(5) 0.0513(10) Uani 1 1 d . . . . .
C14 C 0.9367(2) 0.60605(10) 0.8523(5) 0.0598(13) Uani 1 1 d . . . . .
H14 H 0.960654 0.616601 0.896708 0.072 Uiso 1 1 calc R U . . .
C15 C 0.88091(18) 0.60860(9) 0.8644(5) 0.0563(11) Uani 1 1 d . . . . .
H15 H 0.867645 0.620762 0.919956 0.068 Uiso 1 1 calc R U . . .
C16 C 1.0550(2) 0.60065(11) 0.8239(6) 0.0623(13) Uani 1 1 d . . . . .
H16A H 1.090107 0.591851 0.837682 0.075 Uiso 1 1 calc R U . . .
H16B H 1.040331 0.605773 0.904113 0.075 Uiso 1 1 calc R U . . .
C17 C 1.0651(3) 0.62395(12) 0.7456(7) 0.0801(17) Uani 1 1 d . . . . .
H17A H 1.077583 0.618851 0.664565 0.120 Uiso 1 1 calc R U . . .
H17B H 1.093249 0.634353 0.784080 0.120 Uiso 1 1 calc R U . . .
H17C H 1.031094 0.633502 0.738253 0.120 Uiso 1 1 calc R U . . .
C18 C 1.0395(2) 0.56293(11) 0.6896(7) 0.0684(14) Uani 1 1 d . . . . .
H18A H 1.077213 0.567780 0.666132 0.082 Uiso 1 1 calc R U . . .
H18B H 1.017943 0.560980 0.613947 0.082 Uiso 1 1 calc R U . . .
C19 C 1.0416(4) 0.53803(15) 0.7551(11) 0.120(3) Uani 1 1 d . . . . .
H19A H 1.056506 0.525285 0.700408 0.180 Uiso 1 1 calc R U . . .
H19B H 1.004550 0.533243 0.780173 0.180 Uiso 1 1 calc R U . . .
H19C H 1.065036 0.539483 0.827120 0.180 Uiso 1 1 calc R U . . .
C20 C 0.74208(17) 0.55574(10) 0.3261(5) 0.0461(9) Uani 1 1 d . . . . .
C21 C 0.71211(18) 0.57850(10) 0.3389(5) 0.0560(11) Uani 1 1 d . . . . .
H21 H 0.699016 0.583345 0.416670 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7018(2) 0.59372(12) 0.2380(6) 0.0695(16) Uani 1 1 d . . . . .
H22 H 0.682029 0.608836 0.247743 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7208(2) 0.58670(13) 0.1221(6) 0.0731(15) Uani 1 1 d . . . . .
H23 H 0.713060 0.596872 0.053493 0.088 Uiso 1 1 calc R U . . .
C24 C 0.7510(3) 0.56468(16) 0.1083(6) 0.079(3) Uani 1 1 d . . . . .
H24 H 0.763930 0.560027 0.030046 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7625(3) 0.54934(12) 0.2096(5) 0.0626(13) Uani 1 1 d . . . . .
H25 H 0.783907 0.534694 0.199533 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8146(2) 0.51796(9) 0.4367(4) 0.0517(11) Uani 1 1 d . . . . .
C27 C 0.8641(2) 0.53111(13) 0.4168(5) 0.0683(15) Uani 1 1 d . . . . .
H27 H 0.864250 0.548822 0.412562 0.082 Uiso 1 1 calc R U . . .
C28 C 0.9135(2) 0.51730(17) 0.4032(8) 0.092(2) Uani 1 1 d . . . . .
H28 H 0.946779 0.526084 0.390111 0.110 Uiso 1 1 calc R U . . .
C29 C 0.9146(3) 0.4917(2) 0.4085(10) 0.110(3) Uani 1 1 d . . . . .
H29 H 0.948134 0.482993 0.397821 0.132 Uiso 1 1 calc R U . . .
C30 C 0.8657(4) 0.47835(16) 0.4300(8) 0.099(3) Uani 1 1 d . . . . .
H30 H 0.866302 0.460654 0.435399 0.119 Uiso 1 1 calc R U . . .
C31 C 0.8151(3) 0.49162(12) 0.4435(7) 0.0712(15) Uani 1 1 d . . . . .
H31 H 0.782080 0.482729 0.457041 0.085 Uiso 1 1 calc R U . . .
C32 C 0.69397(18) 0.51288(8) 0.4540(5) 0.0458(9) Uani 1 1 d . . . . .
C33 C 0.6803(3) 0.50149(9) 0.3419(6) 0.0612(13) Uani 1 1 d . . . . .
H33 H 0.699722 0.505875 0.270108 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6375(3) 0.48345(11) 0.3365(6) 0.0725(15) Uani 1 1 d . . . . .
H34 H 0.628330 0.475851 0.261151 0.087 Uiso 1 1 calc R U . . .
C35 C 0.6092(3) 0.47699(12) 0.4409(7) 0.0772(17) Uani 1 1 d . . . . .
H35 H 0.581201 0.464719 0.437081 0.093 Uiso 1 1 calc R U . . .
C36 C 0.6217(3) 0.48851(13) 0.5531(7) 0.0812(17) Uani 1 1 d . . . . .
H36 H 0.601626 0.484184 0.624027 0.097 Uiso 1 1 calc R U . . .
C37 C 0.6645(2) 0.50672(11) 0.5600(6) 0.0607(12) Uani 1 1 d . . . . .
H37 H 0.672900 0.514555 0.635176 0.073 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 O2 1.969(3) . ?
Pd1 N1 1.974(4) . ?
Pd1 O1 1.989(3) . ?
Pd1 P1 2.2827(12) . ?
P1 C26 1.814(4) . ?
P1 C20 1.816(6) . ?
P1 C32 1.824(4) . ?
O1 C1 1.311(6) . ?
O2 C11 1.322(6) . ?
O3 C5 1.354(6) . ?
O3 C8 1.416(8) . ?
N1 C9 1.282(5) . ?
N1 N2 1.407(4) . ?
N2 C1 1.291(6) . ?
N3 C13 1.366(6) . ?
N3 C18 1.450(7) . ?
N3 C16 1.472(7) . ?
C1 C2 1.491(6) . ?
C2 C7 1.396(7) . ?
C2 C3 1.396(7) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(9) . ?
C6 C7 1.362(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.425(5) . ?
C9 H9 0.9300 . ?
C10 C15 1.411(6) . ?
C10 C11 1.430(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.434(7) . ?
C14 C15 1.347(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.504(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.485(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.387(8) . ?
C20 C21 1.399(7) . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.384(8) . ?
C26 C27 1.387(8) . ?
C27 C28 1.396(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.345(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.380(7) . ?
C32 C33 1.386(8) . ?
C33 C34 1.397(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.355(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(8) . ?
C36 H36 0.9300 . ?
C37 H37 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
O2 Pd1 N1 94.56(16) . . ?
O2 Pd1 O1 174.8(2) . . ?
N1 Pd1 O1 80.29(16) . . ?
O2 Pd1 P1 90.30(15) . . ?
N1 Pd1 P1 172.76(11) . . ?
O1 Pd1 P1 94.82(13) . . ?
C26 P1 C20 105.6(2) . . ?
C26 P1 C32 105.9(2) . . ?
C20 P1 C32 104.5(2) . . ?
C26 P1 Pd1 115.61(16) . . ?
C20 P1 Pd1 109.11(18) . . ?
C32 P1 Pd1 115.17(16) . . ?
C1 O1 Pd1 109.3(3) . . ?
C11 O2 Pd1 123.8(3) . . ?
C5 O3 C8 117.0(5) . . ?
C9 N1 N2 120.0(4) . . ?
C9 N1 Pd1 125.4(3) . . ?
N2 N1 Pd1 114.4(3) . . ?
C1 N2 N1 109.7(3) . . ?
C13 N3 C18 122.2(4) . . ?
C13 N3 C16 121.6(4) . . ?
C18 N3 C16 116.0(4) . . ?
N2 C1 O1 126.3(4) . . ?
N2 C1 C2 118.4(4) . . ?
O1 C1 C2 115.4(4) . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 121.8(4) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
O3 C5 C4 125.7(5) . . ?
O3 C5 C6 115.8(5) . . ?
C4 C5 C6 118.5(5) . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 125.1(4) . . ?
N1 C9 H9 117.5 . . ?
C10 C9 H9 117.5 . . ?
C15 C10 C9 118.1(4) . . ?
C15 C10 C11 116.5(4) . . ?
C9 C10 C11 125.4(4) . . ?
O2 C11 C12 115.7(4) . . ?
O2 C11 C10 125.3(4) . . ?
C12 C11 C10 119.0(4) . . ?
C13 C12 C11 123.3(4) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 C13 C12 122.7(4) . . ?
N3 C13 C14 120.0(4) . . ?
C12 C13 C14 117.3(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 124.1(4) . . ?
C14 C15 H15 117.9 . . ?
C10 C15 H15 117.9 . . ?
N3 C16 C17 111.2(5) . . ?
N3 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 113.4(7) . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.4(5) . . ?
C25 C20 P1 123.7(4) . . ?
C21 C20 P1 117.9(4) . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 119.8(5) . . ?
C31 C26 P1 121.3(4) . . ?
C27 C26 P1 118.8(4) . . ?
C26 C27 C28 118.8(6) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 122.0(7) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.8(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 119.7(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.9(7) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C37 C32 C33 119.9(5) . . ?
C37 C32 P1 119.6(4) . . ?
C33 C32 P1 120.5(4) . . ?
C32 C33 C34 120.1(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.3(6) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?

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 N1 N2 C1 173.9(4) . . . . ?
Pd1 N1 N2 C1 -0.5(4) . . . . ?
N1 N2 C1 O1 -1.5(6) . . . . ?
N1 N2 C1 C2 -179.7(4) . . . . ?
Pd1 O1 C1 N2 2.6(6) . . . . ?
Pd1 O1 C1 C2 -179.2(3) . . . . ?
N2 C1 C2 C7 -17.3(6) . . . . ?
O1 C1 C2 C7 164.4(4) . . . . ?
N2 C1 C2 C3 161.0(5) . . . . ?
O1 C1 C2 C3 -17.4(6) . . . . ?
C7 C2 C3 C4 2.2(8) . . . . ?
C1 C2 C3 C4 -176.1(5) . . . . ?
C2 C3 C4 C5 -2.3(10) . . . . ?
C8 O3 C5 C4 -6.1(9) . . . . ?
C8 O3 C5 C6 172.5(6) . . . . ?
C3 C4 C5 O3 179.1(6) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
O3 C5 C6 C7 -177.5(5) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
C3 C2 C7 C6 -0.4(7) . . . . ?
C1 C2 C7 C6 177.8(4) . . . . ?
N2 N1 C9 C10 179.1(4) . . . . ?
Pd1 N1 C9 C10 -7.1(7) . . . . ?
N1 C9 C10 C15 -178.3(5) . . . . ?
N1 C9 C10 C11 1.0(7) . . . . ?
Pd1 O2 C11 C12 178.2(4) . . . . ?
Pd1 O2 C11 C10 -1.1(7) . . . . ?
C15 C10 C11 O2 -177.2(5) . . . . ?
C9 C10 C11 O2 3.5(7) . . . . ?
C15 C10 C11 C12 3.5(6) . . . . ?
C9 C10 C11 C12 -175.8(4) . . . . ?
O2 C11 C12 C13 179.0(5) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
C18 N3 C13 C12 -4.6(9) . . . . ?
C16 N3 C13 C12 171.2(5) . . . . ?
C18 N3 C13 C14 175.2(6) . . . . ?
C16 N3 C13 C14 -9.0(8) . . . . ?
C11 C12 C13 N3 177.7(5) . . . . ?
C11 C12 C13 C14 -2.1(8) . . . . ?
N3 C13 C14 C15 -176.0(5) . . . . ?
C12 C13 C14 C15 3.9(8) . . . . ?
C13 C14 C15 C10 -1.9(9) . . . . ?
C9 C10 C15 C14 177.6(5) . . . . ?
C11 C10 C15 C14 -1.8(8) . . . . ?
C13 N3 C16 C17 -81.6(7) . . . . ?
C18 N3 C16 C17 94.5(6) . . . . ?
C13 N3 C18 C19 -84.2(8) . . . . ?
C16 N3 C18 C19 99.8(7) . . . . ?
C26 P1 C20 C25 27.5(5) . . . . ?
C32 P1 C20 C25 -84.0(5) . . . . ?
Pd1 P1 C20 C25 152.3(4) . . . . ?
C26 P1 C20 C21 -153.8(4) . . . . ?
C32 P1 C20 C21 94.8(4) . . . . ?
Pd1 P1 C20 C21 -28.9(4) . . . . ?
C25 C20 C21 C22 1.8(8) . . . . ?
P1 C20 C21 C22 -177.0(4) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C23 C24 C25 C20 1.8(9) . . . . ?
C21 C20 C25 C24 -2.8(8) . . . . ?
P1 C20 C25 C24 175.9(4) . . . . ?
C20 P1 C26 C31 -125.4(5) . . . . ?
C32 P1 C26 C31 -14.9(5) . . . . ?
Pd1 P1 C26 C31 113.9(4) . . . . ?
C20 P1 C26 C27 58.5(5) . . . . ?
C32 P1 C26 C27 169.0(4) . . . . ?
Pd1 P1 C26 C27 -62.2(5) . . . . ?
C31 C26 C27 C28 0.4(9) . . . . ?
P1 C26 C27 C28 176.6(5) . . . . ?
C26 C27 C28 C29 0.2(11) . . . . ?
C27 C28 C29 C30 -1.0(13) . . . . ?
C28 C29 C30 C31 1.3(14) . . . . ?
C27 C26 C31 C30 -0.2(9) . . . . ?
P1 C26 C31 C30 -176.2(6) . . . . ?
C29 C30 C31 C26 -0.7(12) . . . . ?
C26 P1 C32 C37 111.1(4) . . . . ?
C20 P1 C32 C37 -137.7(4) . . . . ?
Pd1 P1 C32 C37 -18.0(5) . . . . ?
C26 P1 C32 C33 -68.7(5) . . . . ?
C20 P1 C32 C33 42.5(5) . . . . ?
Pd1 P1 C32 C33 162.2(4) . . . . ?
C37 C32 C33 C34 -1.2(8) . . . . ?
P1 C32 C33 C34 178.6(4) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C33 C34 C35 C36 1.3(10) . . . . ?
C34 C35 C36 C37 -1.1(11) . . . . ?
C33 C32 C37 C36 1.4(9) . . . . ?
P1 C32 C37 C36 -178.4(5) . . . . ?
C35 C36 C37 C32 -0.2(10) . . . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.130

