# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_pg210623_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2272228'
loop_
_audit_author_name
_audit_author_address
'SUBHAM MANDAL'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2023-06-25 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2023-06-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H35 Cl N3 O4 Pd, Cl, C2 H6 O S'
_chemical_formula_sum            'C30 H41 Cl2 N3 O5 Pd S'
_chemical_formula_weight         733.02
_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'
Cl Cl 0.1484 0.1585 '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'
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/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                   8.576(3)
_cell_length_b                   38.304(13)
_cell_length_c                   10.469(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.747(10)
_cell_angle_gamma                90
_cell_volume                     3236.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    140.02
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7076
_exptl_absorpt_correction_T_min  0.4089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.1269 after correction.
The Ratio of minimum to maximum transmission is 0.5779.
The λ/2 correction factor is Not present.
;
_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    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23410
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      140.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4705
_reflns_number_total             5684
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²+13.6780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2494
_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. Rigid bond restraints
 C8, C7, C29, S2, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim S2 \\sim C30 \\sim C8 \\sim C7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2), N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C25(H25A,H25B), C27(H27A,H27B), C23(H23A,H23B), C26(H26A,
 H26B), C10(H10A,H10B), C24(H24A,H24B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C15(H15), C18(H18), C16(H16), C4(H4), C22(H22), C21(H21),
 C2(H2A), C12(H12), C3(H3A), C13(H13)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_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 0.11498(7) 0.44093(2) 0.14497(6) 0.0261(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2026(3) 0.47621(6) 0.7552(2) 0.0398(5) Uani 1 1 d . . . . .
Cl1 Cl -0.1217(3) 0.41656(7) -0.0099(2) 0.0496(6) Uani 1 1 d . . . . .
S2 S 0.6187(3) 0.40617(6) 0.5737(2) 0.0425(6) Uani 1 1 d . U . . .
O5 O 0.5739(8) 0.43564(16) 0.4734(7) 0.0479(16) Uani 1 1 d . . . . .
N3 N 0.2544(9) 0.43624(15) 0.0211(7) 0.0299(15) Uani 1 1 d . . . . .
H3 H 0.203708 0.453068 -0.054637 0.036 Uiso 1 1 calc R U . . .
N2 N 0.3135(8) 0.46681(16) 0.2679(7) 0.0288(14) Uani 1 1 d . . . . .
H2 H 0.388286 0.449781 0.332425 0.035 Uiso 1 1 calc R U . . .
N1 N 0.0042(8) 0.45532(19) 0.2832(7) 0.0346(15) Uani 1 1 d . . . . .
H1 H -0.068038 0.475477 0.239064 0.042 Uiso 1 1 calc R U . . .
O3 O 0.5276(9) 0.28538(15) 0.2870(7) 0.0500(17) Uani 1 1 d . . . . .
O1 O 0.6330(10) 0.25414(15) 0.5512(7) 0.0529(18) Uani 1 1 d . . . . .
O2 O 0.4225(9) 0.25863(17) 0.6991(8) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.1533(11) 0.30373(19) 0.5707(8) 0.071(2) Uani 1 1 d . . . . .
C28 C 0.1360(10) 0.4713(2) 0.4007(9) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.199335 0.452822 0.462851 0.046 Uiso 1 1 calc R U . . .
H28B H 0.085557 0.486757 0.451808 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4237(11) 0.4511(2) 0.0963(9) 0.0378(19) Uani 1 1 d . . . . .
H25A H 0.477031 0.459059 0.031081 0.045 Uiso 1 1 calc R U . . .
H25B H 0.494850 0.432972 0.155362 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5096(12) 0.3657(2) 0.0909(9) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.581042 0.381031 0.065599 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5736(13) 0.3063(2) 0.8186(9) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.493101 0.308581 0.862019 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2497(11) 0.4921(2) 0.3468(9) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.188418 0.511260 0.287662 0.046 Uiso 1 1 calc R U . . .
H27B H 0.342123 0.502196 0.422339 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0232(11) 0.3941(2) 0.5310(9) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.016784 0.412915 0.588034 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5769(12) 0.3375(2) 0.1716(9) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.693274 0.333721 0.202396 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4739(11) 0.3145(2) 0.2078(8) 0.0355(19) Uani 1 1 d . . . . .
C20 C 0.3369(11) 0.3727(2) 0.0440(8) 0.0333(18) Uani 1 1 d . . . . .
C1 C 0.6684(14) 0.2792(2) 0.6520(10) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.0847(12) 0.3621(3) 0.5875(10) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.118313 0.359213 0.683084 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2655(12) 0.4026(2) -0.0477(8) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.152747 0.396065 -0.107590 0.046 Uiso 1 1 calc R U . . .
H23B H 0.333501 0.406473 -0.106286 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7125(17) 0.3280(3) 0.8571(11) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.728605 0.344630 0.927823 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4017(11) 0.4817(2) 0.1817(9) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.510435 0.491258 0.237758 0.048 Uiso 1 1 calc R U . . .
H26B H 0.335687 0.500465 0.123186 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5519(13) 0.2816(2) 0.7179(9) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.7001(13) 0.2842(3) 0.3708(10) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.730749 0.305829 0.425285 0.062 Uiso 1 1 calc R U . . .
H10B H 0.770400 0.282303 0.313054 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3030(12) 0.3203(2) 0.1617(9) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.231773 0.304540 0.185704 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2382(11) 0.3488(2) 0.0817(9) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.121719 0.352285 0.050927 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8040(15) 0.3007(3) 0.6913(11) 0.061(3) Uani 1 1 d . . . . .
H2A H 0.884963 0.298614 0.648302 0.073 Uiso 1 1 calc R U . . .
C24 C -0.1055(12) 0.4324(3) 0.3270(11) 0.047(2) Uani 1 1 d . . . . .
H24A H -0.203937 0.426915 0.247050 0.056 Uiso 1 1 calc R U . . .
H24B H -0.144409 0.445395 0.392314 0.056 Uiso 1 1 calc R U . . .
C14 C -0.0289(11) 0.3988(2) 0.3917(10) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.7262(15) 0.2534(3) 0.4617(10) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.696370 0.232054 0.405290 0.070 Uiso 1 1 calc R U . . .
H9B H 0.845320 0.251830 0.516344 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0492(13) 0.3389(3) 0.3681(10) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.056732 0.320169 0.310981 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0980(12) 0.3345(2) 0.5074(11) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.8251(14) 0.3250(3) 0.7912(9) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.918957 0.339951 0.815150 0.069 Uiso 1 1 calc R U . . .
C13 C -0.0110(12) 0.3712(3) 0.3137(10) 0.047(2) Uani 1 1 d . . . . .
H13 H -0.041018 0.374466 0.218396 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2344(19) 0.2808(3) 0.4913(13) 0.077(4) Uani 1 1 d . U . . .
H8A H 0.150140 0.273291 0.404970 0.093 Uiso 1 1 calc R U . . .
H8B H 0.320506 0.294327 0.469378 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5188(14) 0.4142(3) 0.6922(10) 0.055(3) Uani 1 1 d . U . . .
H30A H 0.558822 0.436264 0.739177 0.082 Uiso 1 1 calc R U . . .
H30B H 0.542823 0.395128 0.758474 0.082 Uiso 1 1 calc R U . . .
H30C H 0.398910 0.415661 0.645075 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3051(18) 0.2519(4) 0.5678(13) 0.090(5) Uani 1 1 d . U . . .
H7A H 0.360566 0.237928 0.516014 0.108 Uiso 1 1 calc R U . . .
H7B H 0.215185 0.237331 0.578999 0.108 Uiso 1 1 calc R U . . .
C29 C 0.491(2) 0.3710(3) 0.4896(14) 0.096(5) Uani 1 1 d . U . . .
H29A H 0.376371 0.379187 0.449420 0.144 Uiso 1 1 calc R U . . .
H29B H 0.495946 0.352378 0.554950 0.144 Uiso 1 1 calc R U . . .
H29C H 0.529765 0.362089 0.417936 0.144 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 2.323(2) . ?
Pd1 N3 2.047(7) . ?
Pd1 N2 2.015(6) . ?
Pd1 N1 2.057(7) . ?
S2 O5 1.501(6) . ?
S2 C30 1.756(10) . ?
S2 C29 1.771(13) . ?
N3 H3 1.0000 . ?
N3 C25 1.509(11) . ?
N3 C23 1.495(10) . ?
N2 H2 1.0000 . ?
N2 C27 1.491(10) . ?
N2 C26 1.474(10) . ?
N1 H1 1.0000 . ?
N1 C28 1.492(11) . ?
N1 C24 1.468(11) . ?
O3 C17 1.373(10) . ?
O3 C10 1.443(12) . ?
O1 C1 1.381(11) . ?
O1 C9 1.422(13) . ?
O2 C6 1.376(12) . ?
O2 C7 1.426(13) . ?
O4 C11 1.356(12) . ?
O4 C8 1.528(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.508(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(12) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(12) . ?
C19 C20 1.419(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(15) . ?
C5 C6 1.383(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(13) . ?
C15 C14 1.384(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(13) . ?
C17 C22 1.397(13) . ?
C20 C23 1.488(11) . ?
C20 C21 1.391(12) . ?
C1 C6 1.396(15) . ?
C1 C2 1.370(15) . ?
C16 H16 0.9500 . ?
C16 C11 1.380(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.368(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.485(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.374(12) . ?
C21 H21 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.366(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C14 1.500(13) . ?
C14 C13 1.375(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.385(14) . ?
C12 C13 1.388(14) . ?
C3 H3A 0.9500 . ?
C13 H13 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.382(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N3 Pd1 Cl1 94.7(2) . . ?
N3 Pd1 N1 167.6(3) . . ?
N2 Pd1 Cl1 173.89(19) . . ?
N2 Pd1 N3 84.2(3) . . ?
N2 Pd1 N1 84.8(3) . . ?
N1 Pd1 Cl1 95.5(2) . . ?
O5 S2 C30 107.0(5) . . ?
O5 S2 C29 104.8(5) . . ?
C30 S2 C29 96.7(7) . . ?
Pd1 N3 H3 104.8 . . ?
C25 N3 Pd1 107.5(5) . . ?
C25 N3 H3 104.8 . . ?
C23 N3 Pd1 121.8(5) . . ?
C23 N3 H3 104.8 . . ?
C23 N3 C25 111.7(7) . . ?
Pd1 N2 H2 108.7 . . ?
C27 N2 Pd1 106.5(5) . . ?
C27 N2 H2 108.7 . . ?
C26 N2 Pd1 107.2(5) . . ?
C26 N2 H2 108.7 . . ?
C26 N2 C27 116.7(6) . . ?
Pd1 N1 H1 104.1 . . ?
C28 N1 Pd1 106.8(5) . . ?
C28 N1 H1 104.1 . . ?
C24 N1 Pd1 123.8(6) . . ?
C24 N1 H1 104.1 . . ?
C24 N1 C28 112.0(7) . . ?
C17 O3 C10 117.3(7) . . ?
C1 O1 C9 119.3(9) . . ?
C6 O2 C7 121.7(10) . . ?
C11 O4 C8 112.4(9) . . ?
N1 C28 H28A 110.0 . . ?
N1 C28 H28B 110.0 . . ?
N1 C28 C27 108.3(7) . . ?
H28A C28 H28B 108.4 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
N3 C25 H25A 110.1 . . ?
N3 C25 H25B 110.1 . . ?
N3 C25 C26 107.9(7) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.3(8) . . ?
C20 C19 H19 118.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(10) . . ?
N2 C27 C28 105.7(7) . . ?
N2 C27 H27A 110.6 . . ?
N2 C27 H27B 110.6 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(8) . . ?
C14 C15 H15 119.8 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.5(8) . . ?
C17 C18 H18 120.2 . . ?
O3 C17 C18 124.4(8) . . ?
O3 C17 C22 115.8(8) . . ?
C18 C17 C22 119.7(8) . . ?
C19 C20 C23 121.5(8) . . ?
C21 C20 C19 116.2(8) . . ?
C21 C20 C23 122.2(8) . . ?
O1 C1 C6 114.5(9) . . ?
C2 C1 O1 126.3(10) . . ?
C2 C1 C6 119.2(9) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 C15 121.2(9) . . ?
C11 C16 H16 119.4 . . ?
N3 C23 H23A 108.4 . . ?
N3 C23 H23B 108.4 . . ?
C20 C23 N3 115.6(6) . . ?
C20 C23 H23A 108.4 . . ?
C20 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(9) . . ?
C3 C4 H4 120.6 . . ?
N2 C26 C25 104.7(6) . . ?
N2 C26 H26A 110.8 . . ?
N2 C26 H26B 110.8 . . ?
C25 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
O2 C6 C5 116.2(10) . . ?
O2 C6 C1 124.4(9) . . ?
C5 C6 C1 119.2(9) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
O3 C10 C9 108.4(9) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.8(8) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(8) . . ?
C22 C21 H21 118.8 . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.3(11) . . ?
C3 C2 H2A 119.3 . . ?
N1 C24 H24A 108.5 . . ?
N1 C24 H24B 108.5 . . ?
N1 C24 C14 115.1(7) . . ?
H24A C24 H24B 107.5 . . ?
C14 C24 H24A 108.5 . . ?
C14 C24 H24B 108.5 . . ?
C15 C14 C24 121.6(8) . . ?
C13 C14 C15 117.7(9) . . ?
C13 C14 C24 120.7(9) . . ?
O1 C9 C10 114.2(8) . . ?
O1 C9 H9A 108.7 . . ?
O1 C9 H9B 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(9) . . ?
C13 C12 H12 120.7 . . ?
O4 C11 C16 117.2(9) . . ?
O4 C11 C12 123.5(9) . . ?
C16 C11 C12 119.2(9) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 C4 120.7(10) . . ?
C2 C3 H3A 119.7 . . ?
C14 C13 C12 122.8(9) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 O4 109.6(11) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C7 H7A 108.2 . . ?
O2 C7 H7B 108.2 . . ?
C8 C7 O2 116.2(11) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C25 C26 -34.7(7) . . . . ?
Pd1 N3 C23 C20 -61.3(10) . . . . ?
Pd1 N2 C27 C28 48.6(7) . . . . ?
Pd1 N2 C26 C25 -50.9(7) . . . . ?
Pd1 N1 C28 C27 37.3(8) . . . . ?
Pd1 N1 C24 C14 59.2(10) . . . . ?
N3 C25 C26 N2 56.7(8) . . . . ?
N1 C28 C27 N2 -57.6(8) . . . . ?
N1 C24 C14 C15 102.8(10) . . . . ?
N1 C24 C14 C13 -78.4(12) . . . . ?
O3 C17 C22 C21 -179.9(8) . . . . ?
O3 C10 C9 O1 -61.1(11) . . . . ?
O1 C1 C6 O2 7.9(13) . . . . ?
O1 C1 C6 C5 -178.6(8) . . . . ?
O1 C1 C2 C3 178.9(10) . . . . ?
O4 C8 C7 O2 -55.8(18) . . . . ?
C28 N1 C24 C14 -71.0(10) . . . . ?
C25 N3 C23 C20 67.5(9) . . . . ?
C19 C18 C17 O3 179.5(8) . . . . ?
C19 C18 C17 C22 0.1(13) . . . . ?
C19 C20 C23 N3 -89.9(10) . . . . ?
C19 C20 C21 C22 1.1(12) . . . . ?
C5 C4 C3 C2 -1.3(17) . . . . ?
C27 N2 C26 C25 -170.1(7) . . . . ?
C15 C16 C11 O4 -177.5(9) . . . . ?
C15 C16 C11 C12 0.1(15) . . . . ?
C15 C14 C13 C12 3.1(14) . . . . ?
C18 C19 C20 C23 -177.6(8) . . . . ?
C18 C19 C20 C21 -1.5(12) . . . . ?
C18 C17 C22 C21 -0.4(12) . . . . ?
C17 O3 C10 C9 171.9(7) . . . . ?
C17 C22 C21 C20 -0.2(13) . . . . ?
C20 C19 C18 C17 0.9(13) . . . . ?
C1 O1 C9 C10 -66.6(12) . . . . ?
C1 C2 C3 C4 1.4(17) . . . . ?
C16 C15 C14 C24 176.2(8) . . . . ?
C16 C15 C14 C13 -2.6(13) . . . . ?
C23 N3 C25 C26 -170.7(7) . . . . ?
C23 C20 C21 C22 177.2(8) . . . . ?
C4 C5 C6 O2 172.2(9) . . . . ?
C4 C5 C6 C1 -1.9(14) . . . . ?
C26 N2 C27 C28 168.2(7) . . . . ?
C6 O2 C7 C8 -50.4(19) . . . . ?
C6 C5 C4 C3 1.6(16) . . . . ?
C6 C1 C2 C3 -1.7(16) . . . . ?
C10 O3 C17 C18 19.8(12) . . . . ?
C10 O3 C17 C22 -160.8(8) . . . . ?
C21 C20 C23 N3 94.2(10) . . . . ?
C2 C1 C6 O2 -171.6(9) . . . . ?
C2 C1 C6 C5 1.9(14) . . . . ?
C24 N1 C28 C27 175.8(7) . . . . ?
C24 C14 C13 C12 -175.7(9) . . . . ?
C14 C15 C16 C11 1.0(14) . . . . ?
C9 O1 C1 C6 169.1(8) . . . . ?
C9 O1 C1 C2 -11.4(14) . . . . ?
C11 O4 C8 C7 173.0(11) . . . . ?
C11 C12 C13 C14 -2.0(16) . . . . ?
C13 C12 C11 O4 177.8(10) . . . . ?
C13 C12 C11 C16 0.3(15) . . . . ?
C8 O4 C11 C16 -154.7(10) . . . . ?
C8 O4 C11 C12 27.8(14) . . . . ?
C7 O2 C6 C5 130.6(11) . . . . ?
C7 O2 C6 C1 -55.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
