# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2101485'
loop_
_audit_author_name
_audit_author_address
'Han Shao'
;University of Shanghai for Science and Technology
China
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H49 Cl2 N3 O Pd'
_chemical_formula_sum            'C46 H49 Cl2 N3 O Pd'
_chemical_formula_weight         837.18
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1841(11)
_cell_length_b                   28.351(3)
_cell_length_c                   12.5884(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.288(4)
_cell_angle_gamma                90
_cell_volume                     4248.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      60.365
_cell_measurement_theta_min      3.126
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    3.339
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8015.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ??
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.12
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.366
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8245
_reflns_number_total             9384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+3.4603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C20(H20), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C13(H13), C15(H15), C27(H27), C14(H14), C26(H26), C29(H29),
 C31(H31), C30(H30), C39(H39), C5(H5), C37(H37), C9(H9), C38(H38), C6(H6),
 C8(H8), C7(H7)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C42(H42A,H42B,
 H42C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C46(H46A,H46B,H46C), C43(H43A,
 H43B,H43C)
;
_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
Pd1 Pd 0.44988(2) 0.63108(2) 0.76121(2) 0.02114(6) Uani 1 1 d . . . . .
Cl1 Cl 0.49497(5) 0.56483(2) 0.67558(5) 0.03368(13) Uani 1 1 d . . . . .
Cl2 Cl 0.41154(5) 0.69605(2) 0.85630(5) 0.03671(14) Uani 1 1 d . . . . .
N2 N 0.24126(14) 0.58341(6) 0.79944(14) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.20607(15) 0.62977(6) 0.65774(14) 0.0202(4) Uani 1 1 d . . . . .
O1 O 0.78426(14) 0.68545(7) 0.79093(17) 0.0429(5) Uani 1 1 d . . . . .
N1 N 0.61812(15) 0.65248(7) 0.79087(16) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.29119(17) 0.61226(7) 0.73646(16) 0.0202(4) Uani 1 1 d . . . . .
C24 C 0.02217(18) 0.56370(8) 0.78061(18) 0.0245(4) Uani 1 1 d . . . . .
C23 C 0.12593(17) 0.58410(8) 0.76104(17) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.29496(17) 0.55126(8) 0.88437(17) 0.0210(4) Uani 1 1 d . . . . .
C34 C -0.06110(18) 0.58263(8) 0.69428(17) 0.0236(4) Uani 1 1 d . . . . .
C25 C -0.01038(19) 0.53409(8) 0.85403(19) 0.0292(5) Uani 1 1 d . . . . .
H25 H 0.043187 0.521030 0.912638 0.035 Uiso 1 1 calc R U . . .
C33 C 0.10446(17) 0.61242(8) 0.67284(17) 0.0223(4) Uani 1 1 d . . . . .
C28 C -0.17491(18) 0.57209(8) 0.67933(18) 0.0256(5) Uani 1 1 d . . . . .
C32 C -0.01547(18) 0.61274(8) 0.62399(18) 0.0241(4) Uani 1 1 d . . . . .
C35 C 0.21249(18) 0.65671(8) 0.56139(17) 0.0237(4) Uani 1 1 d . . . . .
C16 C 0.31268(18) 0.50471(8) 0.85465(18) 0.0256(5) Uani 1 1 d . . . . .
C13 C 0.36078(19) 0.53414(9) 1.07204(19) 0.0299(5) Uani 1 1 d . . . . .
H13 H 0.377052 0.543518 1.146190 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3570(2) 0.47363(8) 0.9392(2) 0.0312(5) Uani 1 1 d . . . . .
H15 H 0.370236 0.441711 0.922754 0.037 Uiso 1 1 calc R U . . .
C12 C 0.31617(18) 0.56716(8) 0.99221(17) 0.0241(4) Uani 1 1 d . . . . .
C27 C -0.20615(19) 0.54144(9) 0.7566(2) 0.0302(5) Uani 1 1 d . . . . .
H27 H -0.282914 0.533339 0.750437 0.036 Uiso 1 1 calc R U . . .
C14 C 0.38176(19) 0.48840(9) 1.0460(2) 0.0312(5) Uani 1 1 d . . . . .
H14 H 0.413501 0.466849 1.101950 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6390(2) 0.70458(9) 0.6386(2) 0.0356(6) Uani 1 1 d . . . . .
C26 C -0.1267(2) 0.52341(9) 0.8402(2) 0.0316(5) Uani 1 1 d . . . . .
H26 H -0.150055 0.502960 0.890940 0.038 Uiso 1 1 calc R U . . .
C29 C -0.24646(19) 0.59315(9) 0.58734(19) 0.0297(5) Uani 1 1 d . . . . .
H29 H -0.324987 0.587248 0.573076 0.036 Uiso 1 1 calc R U . . .
C31 C -0.0861(2) 0.63223(8) 0.53568(19) 0.0288(5) Uani 1 1 d . . . . .
H31 H -0.058154 0.652103 0.486730 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2281(2) 0.63150(9) 0.47014(19) 0.0303(5) Uani 1 1 d . . . . .
C41 C 0.1675(2) 0.73217(9) 0.6570(2) 0.0384(6) Uani 1 1 d . . . . .
H41 H 0.188355 0.711288 0.722254 0.046 Uiso 1 1 calc R U . . .
C3 C 0.67516(19) 0.67912(8) 0.7415(2) 0.0313(5) Uani 1 1 d . . . . .
C40 C 0.1858(2) 0.70474(8) 0.55887(19) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.8052(2) 0.65743(10) 0.8890(2) 0.0434(7) Uani 1 1 d . . . . .
H2A H 0.833417 0.677337 0.953708 0.052 Uiso 1 1 calc R U . . .
H2B H 0.860775 0.632304 0.885670 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2496(2) 0.57876(9) 0.4721(2) 0.0356(6) Uani 1 1 d . . . . .
H44 H 0.279962 0.569484 0.549379 0.043 Uiso 1 1 calc R U . . .
C30 C -0.2027(2) 0.62179(9) 0.5195(2) 0.0314(5) Uani 1 1 d . . . . .
H30 H -0.252454 0.635351 0.458770 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3738(2) 0.45592(10) 0.7086(2) 0.0410(6) Uani 1 1 d . . . . .
H18A H 0.446432 0.472041 0.727921 0.062 Uiso 1 1 calc R U . . .
H18B H 0.355583 0.449617 0.630281 0.062 Uiso 1 1 calc R U . . .
H18C H 0.377628 0.426061 0.748455 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2877(2) 0.61651(9) 1.02357(19) 0.0311(5) Uani 1 1 d . . . . .
H20 H 0.276944 0.636660 0.956948 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2831(2) 0.48707(9) 0.7384(2) 0.0339(5) Uani 1 1 d . . . . .
H17 H 0.273254 0.515170 0.689280 0.041 Uiso 1 1 calc R U . . .
C1 C 0.6907(2) 0.63633(9) 0.8929(2) 0.0351(6) Uani 1 1 d . . . . .
H1A H 0.694361 0.601456 0.896002 0.042 Uiso 1 1 calc R U . . .
H1B H 0.663469 0.648157 0.956626 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1719(3) 0.72739(10) 0.4582(2) 0.0443(7) Uani 1 1 d . . . . .
H39 H 0.151974 0.759831 0.452716 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7175(3) 0.72995(10) 0.5960(3) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.793760 0.730560 0.633803 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2162(3) 0.65664(11) 0.3729(2) 0.0464(7) Uani 1 1 d . . . . .
H37 H 0.228797 0.641080 0.309737 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3366(3) 0.56449(12) 0.4064(2) 0.0509(8) Uani 1 1 d . . . . .
H45A H 0.303826 0.567656 0.328575 0.076 Uiso 1 1 calc R U . . .
H45B H 0.359239 0.531661 0.422715 0.076 Uiso 1 1 calc R U . . .
H45C H 0.402572 0.585032 0.425787 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3819(3) 0.63838(10) 1.1094(2) 0.0458(7) Uani 1 1 d . . . . .
H22A H 0.361077 0.670634 1.125050 0.069 Uiso 1 1 calc R U . . .
H22B H 0.451378 0.639006 1.082049 0.069 Uiso 1 1 calc R U . . .
H22C H 0.393426 0.619510 1.176082 0.069 Uiso 1 1 calc R U . . .
C42 C 0.0435(3) 0.74549(12) 0.6435(3) 0.0585(9) Uani 1 1 d . . . . .
H42A H 0.018568 0.762647 0.575063 0.088 Uiso 1 1 calc R U . . .
H42B H 0.034037 0.765559 0.704362 0.088 Uiso 1 1 calc R U . . .
H42C H -0.001591 0.716796 0.642566 0.088 Uiso 1 1 calc R U . . .
C21 C 0.1771(2) 0.61612(10) 1.0626(2) 0.0440(7) Uani 1 1 d . . . . .
H21A H 0.182978 0.594080 1.123527 0.066 Uiso 1 1 calc R U . . .
H21B H 0.115997 0.606170 1.002924 0.066 Uiso 1 1 calc R U . . .
H21C H 0.161474 0.647875 1.086387 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5282(3) 0.70453(13) 0.5830(3) 0.0567(9) Uani 1 1 d . . . . .
H9 H 0.473891 0.687291 0.611146 0.068 Uiso 1 1 calc R U . . .
C38 C 0.1865(3) 0.70375(11) 0.3671(2) 0.0536(8) Uani 1 1 d . . . . .
H38 H 0.176062 0.719883 0.299542 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1715(2) 0.45971(13) 0.7167(3) 0.0626(10) Uani 1 1 d . . . . .
H19A H 0.152962 0.449527 0.640533 0.094 Uiso 1 1 calc R U . . .
H19B H 0.111575 0.480160 0.731354 0.094 Uiso 1 1 calc R U . . .
H19C H 0.178776 0.432006 0.764208 0.094 Uiso 1 1 calc R U . . .
C6 C 0.6856(3) 0.75416(11) 0.4997(3) 0.0601(10) Uani 1 1 d . . . . .
H6 H 0.740241 0.770821 0.470753 0.072 Uiso 1 1 calc R U . . .
C46 C 0.1404(3) 0.55162(11) 0.4324(3) 0.0530(8) Uani 1 1 d . . . . .
H46A H 0.086396 0.560163 0.476868 0.079 Uiso 1 1 calc R U . . .
H46B H 0.155409 0.517666 0.438723 0.079 Uiso 1 1 calc R U . . .
H46C H 0.109110 0.559614 0.356253 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4954(3) 0.72945(15) 0.4863(3) 0.0729(11) Uani 1 1 d . . . . .
H8 H 0.418998 0.729390 0.448775 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5749(4) 0.75440(13) 0.4449(3) 0.0684(11) Uani 1 1 d . . . . .
H7 H 0.553061 0.771600 0.378995 0.082 Uiso 1 1 calc R U . . .
C43 C 0.2415(3) 0.77623(11) 0.6771(3) 0.0636(10) Uani 1 1 d . . . . .
H43A H 0.319796 0.767444 0.679783 0.095 Uiso 1 1 calc R U . . .
H43B H 0.235359 0.790626 0.746409 0.095 Uiso 1 1 calc R U . . .
H43C H 0.216648 0.798859 0.618038 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2899(6) . ?
Pd1 Cl2 2.2982(6) . ?
Pd1 N1 2.0936(18) . ?
Pd1 C10 1.966(2) . ?
N2 C10 1.368(3) . ?
N2 C23 1.386(3) . ?
N2 C11 1.451(3) . ?
N3 C10 1.366(3) . ?
N3 C33 1.382(3) . ?
N3 C35 1.450(3) . ?
O1 C3 1.355(3) . ?
O1 C2 1.445(4) . ?
N1 C3 1.274(3) . ?
N1 C1 1.469(3) . ?
C24 C23 1.458(3) . ?
C24 C34 1.424(3) . ?
C24 C25 1.368(3) . ?
C23 C33 1.350(3) . ?
C11 C16 1.401(3) . ?
C11 C12 1.401(3) . ?
C34 C28 1.392(3) . ?
C34 C32 1.425(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.423(3) . ?
C33 C32 1.460(3) . ?
C28 C27 1.416(3) . ?
C28 C29 1.424(3) . ?
C32 C31 1.369(3) . ?
C35 C36 1.400(3) . ?
C35 C40 1.399(3) . ?
C16 C15 1.399(3) . ?
C16 C17 1.515(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.396(3) . ?
C13 C14 1.375(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C12 C20 1.514(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.368(4) . ?
C14 H14 0.9500 . ?
C4 C3 1.466(4) . ?
C4 C5 1.392(3) . ?
C4 C9 1.382(4) . ?
C26 H26 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.366(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.423(3) . ?
C36 C44 1.517(3) . ?
C36 C37 1.397(3) . ?
C41 H41 1.0000 . ?
C41 C40 1.516(3) . ?
C41 C42 1.532(4) . ?
C41 C43 1.530(4) . ?
C40 C39 1.399(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.528(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.531(4) . ?
C44 C46 1.527(4) . ?
C30 H30 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.523(3) . ?
C20 H20 1.0000 . ?
C20 C22 1.530(4) . ?
C20 C21 1.530(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.538(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C38 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.391(4) . ?
C38 H38 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.378(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Cl1 Pd1 Cl2 176.64(2) . . ?
N1 Pd1 Cl1 89.87(6) . . ?
N1 Pd1 Cl2 88.55(5) . . ?
C10 Pd1 Cl1 91.67(6) . . ?
C10 Pd1 Cl2 89.89(6) . . ?
C10 Pd1 N1 178.39(8) . . ?
C10 N2 C23 109.42(17) . . ?
C10 N2 C11 128.04(17) . . ?
C23 N2 C11 122.06(16) . . ?
C10 N3 C33 109.56(17) . . ?
C10 N3 C35 129.10(18) . . ?
C33 N3 C35 120.79(17) . . ?
C3 O1 C2 107.32(19) . . ?
C3 N1 Pd1 134.39(18) . . ?
C3 N1 C1 108.8(2) . . ?
C1 N1 Pd1 116.76(15) . . ?
N2 C10 Pd1 127.88(15) . . ?
N3 C10 Pd1 125.84(15) . . ?
N3 C10 N2 105.96(17) . . ?
C34 C24 C23 102.95(18) . . ?
C25 C24 C23 138.1(2) . . ?
C25 C24 C34 119.0(2) . . ?
N2 C23 C24 141.90(19) . . ?
C33 C23 N2 107.45(18) . . ?
C33 C23 C24 110.59(19) . . ?
C16 C11 N2 117.78(19) . . ?
C16 C11 C12 123.7(2) . . ?
C12 C11 N2 118.24(19) . . ?
C24 C34 C32 113.00(19) . . ?
C28 C34 C24 123.3(2) . . ?
C28 C34 C32 123.6(2) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
N3 C33 C32 141.8(2) . . ?
C23 C33 N3 107.59(18) . . ?
C23 C33 C32 110.58(19) . . ?
C34 C28 C27 116.4(2) . . ?
C34 C28 C29 116.1(2) . . ?
C27 C28 C29 127.5(2) . . ?
C34 C32 C33 102.86(18) . . ?
C31 C32 C34 119.0(2) . . ?
C31 C32 C33 138.1(2) . . ?
C36 C35 N3 117.3(2) . . ?
C40 C35 N3 118.57(19) . . ?
C40 C35 C36 123.4(2) . . ?
C11 C16 C17 123.4(2) . . ?
C15 C16 C11 116.5(2) . . ?
C15 C16 C17 120.1(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.6(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C11 C12 C20 123.0(2) . . ?
C13 C12 C11 116.4(2) . . ?
C13 C12 C20 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C5 C4 C3 119.5(3) . . ?
C9 C4 C3 121.6(2) . . ?
C9 C4 C5 118.9(3) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.5(2) . . ?
C27 C26 H26 118.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C32 C31 H31 121.0 . . ?
C32 C31 C30 117.9(2) . . ?
C30 C31 H31 121.0 . . ?
C35 C36 C44 122.9(2) . . ?
C37 C36 C35 116.8(2) . . ?
C37 C36 C44 120.1(2) . . ?
C40 C41 H41 108.0 . . ?
C40 C41 C42 110.4(2) . . ?
C40 C41 C43 111.7(2) . . ?
C42 C41 H41 108.0 . . ?
C43 C41 H41 108.0 . . ?
C43 C41 C42 110.5(3) . . ?
O1 C3 C4 114.9(2) . . ?
N1 C3 O1 116.0(2) . . ?
N1 C3 C4 129.1(2) . . ?
C35 C40 C41 123.7(2) . . ?
C35 C40 C39 116.7(2) . . ?
C39 C40 C41 119.5(2) . . ?
O1 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
O1 C2 C1 104.2(2) . . ?
H2A C2 H2B 108.9 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C36 C44 H44 107.5 . . ?
C36 C44 C45 112.9(2) . . ?
C36 C44 C46 110.8(2) . . ?
C45 C44 H44 107.5 . . ?
C46 C44 H44 107.5 . . ?
C46 C44 C45 110.3(2) . . ?
C29 C30 C31 123.0(2) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C12 C20 H20 107.8 . . ?
C12 C20 C22 112.3(2) . . ?
C12 C20 C21 110.1(2) . . ?
C22 C20 H20 107.8 . . ?
C22 C20 C21 110.8(2) . . ?
C21 C20 H20 107.8 . . ?
C16 C17 C18 113.1(2) . . ?
C16 C17 H17 107.9 . . ?
C16 C17 C19 111.0(2) . . ?
C18 C17 H17 107.9 . . ?
C18 C17 C19 108.9(2) . . ?
C19 C17 H17 107.9 . . ?
N1 C1 C2 103.5(2) . . ?
N1 C1 H1A 111.1 . . ?
N1 C1 H1B 111.1 . . ?
C2 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 H37 119.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C9 H9 119.7 . . ?
C4 C9 C8 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Pd1 N1 C3 O1 177.58(16) . . . . ?
Pd1 N1 C3 C4 -1.6(4) . . . . ?
Pd1 N1 C1 C2 179.74(16) . . . . ?
N2 C23 C33 N3 -0.9(2) . . . . ?
N2 C23 C33 C32 176.73(18) . . . . ?
N2 C11 C16 C15 -175.43(18) . . . . ?
N2 C11 C16 C17 2.6(3) . . . . ?
N2 C11 C12 C13 175.72(18) . . . . ?
N2 C11 C12 C20 -1.3(3) . . . . ?
N3 C33 C32 C34 177.6(3) . . . . ?
N3 C33 C32 C31 -1.0(5) . . . . ?
N3 C35 C36 C44 -6.2(3) . . . . ?
N3 C35 C36 C37 170.0(2) . . . . ?
N3 C35 C40 C41 9.6(3) . . . . ?
N3 C35 C40 C39 -168.1(2) . . . . ?
O1 C2 C1 N1 3.7(3) . . . . ?
C10 N2 C23 C24 178.3(3) . . . . ?
C10 N2 C23 C33 1.4(2) . . . . ?
C10 N2 C11 C16 -90.7(3) . . . . ?
C10 N2 C11 C12 95.3(3) . . . . ?
C10 N3 C33 C23 0.1(2) . . . . ?
C10 N3 C33 C32 -176.4(3) . . . . ?
C10 N3 C35 C36 82.2(3) . . . . ?
C10 N3 C35 C40 -107.6(3) . . . . ?
C24 C23 C33 N3 -178.85(18) . . . . ?
C24 C23 C33 C32 -1.2(3) . . . . ?
C24 C34 C28 C27 1.0(3) . . . . ?
C24 C34 C28 C29 -178.5(2) . . . . ?
C24 C34 C32 C33 -0.9(3) . . . . ?
C24 C34 C32 C31 178.1(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C23 N2 C10 Pd1 172.33(15) . . . . ?
C23 N2 C10 N3 -1.4(2) . . . . ?
C23 N2 C11 C16 80.4(3) . . . . ?
C23 N2 C11 C12 -93.6(2) . . . . ?
C23 C24 C34 C28 179.2(2) . . . . ?
C23 C24 C34 C32 0.2(3) . . . . ?
C23 C24 C25 C26 -179.8(3) . . . . ?
C23 C33 C32 C34 1.2(3) . . . . ?
C23 C33 C32 C31 -177.4(3) . . . . ?
C11 N2 C10 Pd1 -15.7(3) . . . . ?
C11 N2 C10 N3 170.64(19) . . . . ?
C11 N2 C23 C24 5.7(4) . . . . ?
C11 N2 C23 C33 -171.14(19) . . . . ?
C11 C16 C15 C14 -0.1(3) . . . . ?
C11 C16 C17 C18 136.5(2) . . . . ?
C11 C16 C17 C19 -100.7(3) . . . . ?
C11 C12 C20 C22 -136.6(2) . . . . ?
C11 C12 C20 C21 99.4(3) . . . . ?
C34 C24 C23 N2 -176.2(3) . . . . ?
C34 C24 C23 C33 0.6(2) . . . . ?
C34 C24 C25 C26 0.3(3) . . . . ?
C34 C28 C27 C26 -0.5(3) . . . . ?
C34 C28 C29 C30 0.1(3) . . . . ?
C34 C32 C31 C30 0.9(3) . . . . ?
C25 C24 C23 N2 3.9(5) . . . . ?
C25 C24 C23 C33 -179.3(3) . . . . ?
C25 C24 C34 C28 -0.9(3) . . . . ?
C25 C24 C34 C32 -179.9(2) . . . . ?
C33 N3 C10 Pd1 -173.07(15) . . . . ?
C33 N3 C10 N2 0.8(2) . . . . ?
C33 N3 C35 C36 -88.4(3) . . . . ?
C33 N3 C35 C40 81.9(3) . . . . ?
C33 C32 C31 C30 179.4(3) . . . . ?
C28 C34 C32 C33 -179.8(2) . . . . ?
C28 C34 C32 C31 -0.8(3) . . . . ?
C28 C27 C26 C25 -0.1(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C32 C34 C28 C27 179.9(2) . . . . ?
C32 C34 C28 C29 0.3(3) . . . . ?
C32 C31 C30 C29 -0.5(4) . . . . ?
C35 N3 C10 Pd1 15.6(3) . . . . ?
C35 N3 C10 N2 -170.57(19) . . . . ?
C35 N3 C33 C23 172.28(19) . . . . ?
C35 N3 C33 C32 -4.1(4) . . . . ?
C35 C36 C44 C45 -140.5(3) . . . . ?
C35 C36 C44 C46 95.2(3) . . . . ?
C35 C36 C37 C38 -2.3(4) . . . . ?
C35 C40 C39 C38 -1.5(4) . . . . ?
C16 C11 C12 C13 2.1(3) . . . . ?
C16 C11 C12 C20 -174.9(2) . . . . ?
C16 C15 C14 C13 1.5(4) . . . . ?
C13 C12 C20 C22 46.5(3) . . . . ?
C13 C12 C20 C21 -77.5(3) . . . . ?
C15 C16 C17 C18 -45.5(3) . . . . ?
C15 C16 C17 C19 77.2(3) . . . . ?
C12 C11 C16 C15 -1.8(3) . . . . ?
C12 C11 C16 C17 176.2(2) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C27 C28 C29 C30 -179.4(2) . . . . ?
C14 C13 C12 C11 -0.6(3) . . . . ?
C14 C13 C12 C20 176.5(2) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C4 C9 C8 C7 0.4(6) . . . . ?
C29 C28 C27 C26 179.0(2) . . . . ?
C36 C35 C40 C41 179.3(2) . . . . ?
C36 C35 C40 C39 1.6(4) . . . . ?
C36 C37 C38 C39 2.4(5) . . . . ?
C41 C40 C39 C38 -179.3(3) . . . . ?
C3 O1 C2 C1 -3.3(3) . . . . ?
C3 N1 C1 C2 -3.0(3) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C3 C4 C9 C8 179.1(3) . . . . ?
C40 C35 C36 C44 -176.0(2) . . . . ?
C40 C35 C36 C37 0.3(4) . . . . ?
C40 C39 C38 C37 -0.4(5) . . . . ?
C2 O1 C3 N1 1.6(3) . . . . ?
C2 O1 C3 C4 -179.1(2) . . . . ?
C44 C36 C37 C38 174.1(3) . . . . ?
C17 C16 C15 C14 -178.2(2) . . . . ?
C1 N1 C3 O1 1.0(3) . . . . ?
C1 N1 C3 C4 -178.2(2) . . . . ?
C5 C4 C3 O1 4.3(3) . . . . ?
C5 C4 C3 N1 -176.5(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C37 C36 C44 C45 43.4(3) . . . . ?
C37 C36 C44 C46 -80.9(3) . . . . ?
C42 C41 C40 C35 -110.1(3) . . . . ?
C42 C41 C40 C39 67.5(3) . . . . ?
C9 C4 C3 O1 -174.9(3) . . . . ?
C9 C4 C3 N1 4.2(4) . . . . ?
C9 C4 C5 C6 -0.7(4) . . . . ?
C9 C8 C7 C6 0.2(6) . . . . ?
C43 C41 C40 C35 126.5(3) . . . . ?
C43 C41 C40 C39 -55.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ????'
