# Supplementary Information (SI) for Catalysis Science & Technology.
# 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_hjss202
_database_code_depnum_ccdc_archive 'CCDC 2389057'
loop_
_audit_author_name
_audit_author_address
'Dr. Nattamai Bhuvanesh'
;Texas A n M University College Station 
United States of America
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-07-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 Cl N O Pd Se'
_chemical_formula_sum            'C18 H20 Cl N O Pd Se'
_chemical_formula_weight         487.16
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2684(3)
_cell_length_b                   13.6019(4)
_cell_length_c                   14.1589(5)
_cell_angle_alpha                86.5300(10)
_cell_angle_beta                 85.3220(10)
_cell_angle_gamma                82.6850(10)
_cell_volume                     1762.29(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.142
_cell_measurement_theta_min      3.135
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    12.268
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_correction_T_min  0.2130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.5545.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.176
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                6582
_reflns_number_total             6695
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.056
_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)+(0.0227P)²+1.6181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0516
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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 0.56215(2) 0.61958(2) 0.80285(2) 0.01310(5) Uani 1 1 d . . . . .
Se1 Se 0.55112(2) 0.79383(2) 0.77609(2) 0.01535(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80398(5) 0.62493(4) 0.72741(4) 0.02170(11) Uani 1 1 d . . . . .
O1 O 0.28309(16) 0.80163(11) 0.88992(11) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.54964(19) 0.46504(13) 0.82139(12) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.3447(2) 0.84263(16) 0.80559(16) 0.0198(4) Uani 1 1 d . . . . .
H1A H 0.334913 0.915622 0.809562 0.024 Uiso 1 1 calc R U . . .
H1B H 0.288448 0.828202 0.752618 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2527(2) 0.70386(16) 0.88600(14) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.3561(2) 0.62573(16) 0.85978(14) 0.0156(4) Uani 1 1 d . . . . .
C4 C 0.3080(2) 0.53072(16) 0.86830(14) 0.0166(4) Uani 1 1 d . . . . .
C5 C 0.1637(2) 0.51609(17) 0.89441(15) 0.0198(4) Uani 1 1 d . . . . .
H5 H 0.135177 0.451233 0.897718 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0623(2) 0.59718(17) 0.91546(15) 0.0204(4) Uani 1 1 d . . . . .
H6 H -0.037276 0.589016 0.930909 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1082(2) 0.69046(17) 0.91367(15) 0.0191(4) Uani 1 1 d . . . . .
H7 H 0.040542 0.745893 0.931492 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4192(2) 0.44823(16) 0.84952(15) 0.0175(4) Uani 1 1 d . . . . .
H8 H 0.396089 0.382047 0.857896 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6266(2) 0.83801(16) 0.88741(15) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.6282(2) 0.93958(17) 0.89428(17) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.591212 0.985492 0.846241 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6853(3) 0.97242(19) 0.97298(18) 0.0292(5) Uani 1 1 d . . . . .
H11 H 0.686943 1.041436 0.979053 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7398(3) 0.9049(2) 1.04256(18) 0.0303(5) Uani 1 1 d . . . . .
H12 H 0.777086 0.927997 1.096563 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7402(3) 0.8037(2) 1.03375(18) 0.0304(5) Uani 1 1 d . . . . .
H13 H 0.779545 0.757699 1.080996 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6831(3) 0.76974(18) 0.95589(16) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.682726 0.700642 0.949546 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6672(2) 0.38092(16) 0.80360(16) 0.0198(4) Uani 1 1 d . . . . .
C16 C 0.7956(3) 0.40062(18) 0.85811(17) 0.0254(5) Uani 1 1 d . . . . .
H16A H 0.832049 0.462015 0.832220 0.038 Uiso 1 1 calc R U . . .
H16B H 0.873702 0.345126 0.851727 0.038 Uiso 1 1 calc R U . . .
H16C H 0.763307 0.407351 0.925310 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6206(3) 0.28006(17) 0.83869(19) 0.0285(5) Uani 1 1 d . . . . .
H17A H 0.588549 0.281646 0.906330 0.043 Uiso 1 1 calc R U . . .
H17B H 0.703321 0.228192 0.829249 0.043 Uiso 1 1 calc R U . . .
H17C H 0.540115 0.265861 0.802924 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7075(3) 0.38289(17) 0.69686(17) 0.0252(5) Uani 1 1 d . . . . .
H18A H 0.625552 0.365964 0.664066 0.038 Uiso 1 1 calc R U . . .
H18B H 0.793371 0.334539 0.683221 0.038 Uiso 1 1 calc R U . . .
H18C H 0.729393 0.449431 0.674772 0.038 Uiso 1 1 calc R U . . .
Pd2 Pd 0.48706(2) 0.83727(2) 0.43094(2) 0.01046(5) Uani 1 1 d . . . . .
Se2 Se 0.33140(2) 0.98931(2) 0.44025(2) 0.01249(6) Uani 1 1 d . . . . .
Cl2 Cl 0.60500(5) 0.92122(4) 0.29697(3) 0.01895(10) Uani 1 1 d . . . . .
O2 O 0.12778(15) 0.87135(10) 0.53392(10) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.63741(18) 0.70861(12) 0.45461(12) 0.0125(3) Uani 1 1 d . . . . .
C19 C 0.1863(2) 0.95992(15) 0.54444(15) 0.0156(4) Uani 1 1 d . . . . .
H19A H 0.232859 0.955227 0.605306 0.019 Uiso 1 1 calc R U . . .
H19B H 0.106106 1.015436 0.547174 0.019 Uiso 1 1 calc R U . . .
C20 C 0.2167(2) 0.78415(15) 0.55748(14) 0.0135(4) Uani 1 1 d . . . . .
C21 C 0.3632(2) 0.76490(14) 0.52612(14) 0.0130(4) Uani 1 1 d . . . . .
C22 C 0.4348(2) 0.67115(15) 0.55577(14) 0.0142(4) Uani 1 1 d . . . . .
C23 C 0.3647(2) 0.60244(15) 0.61356(15) 0.0168(4) Uani 1 1 d . . . . .
H23 H 0.416977 0.540979 0.633303 0.020 Uiso 1 1 calc R U . . .
C24 C 0.2181(2) 0.62443(15) 0.64203(14) 0.0166(4) Uani 1 1 d . . . . .
H24 H 0.168745 0.577957 0.680932 0.020 Uiso 1 1 calc R U . . .
C25 C 0.1443(2) 0.71476(15) 0.61325(14) 0.0155(4) Uani 1 1 d . . . . .
H25 H 0.043324 0.729712 0.631613 0.019 Uiso 1 1 calc R U . . .
C26 C 0.5849(2) 0.64851(14) 0.51789(14) 0.0146(4) Uani 1 1 d . . . . .
H26 H 0.643256 0.590266 0.539530 0.017 Uiso 1 1 calc R U . . .
C27 C 0.2004(2) 0.99874(15) 0.34057(14) 0.0140(4) Uani 1 1 d . . . . .
C28 C 0.1427(2) 1.09316(15) 0.30984(14) 0.0161(4) Uani 1 1 d . . . . .
H28 H 0.169258 1.149861 0.336981 0.019 Uiso 1 1 calc R U . . .
C29 C 0.0458(2) 1.10419(17) 0.23899(16) 0.0211(4) Uani 1 1 d . . . . .
H29 H 0.006483 1.168686 0.217138 0.025 Uiso 1 1 calc R U . . .
C30 C 0.0067(2) 1.02166(18) 0.20034(16) 0.0245(5) Uani 1 1 d . . . . .
H30 H -0.058817 1.029494 0.151460 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0627(3) 0.92726(18) 0.23255(18) 0.0260(5) Uani 1 1 d . . . . .
H31 H 0.033624 0.870673 0.206635 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1612(2) 0.91515(16) 0.30272(16) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.200976 0.850650 0.324317 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7914(2) 0.68794(15) 0.41389(14) 0.0140(4) Uani 1 1 d . . . . .
C34 C 0.8670(2) 0.77860(15) 0.42912(16) 0.0183(4) Uani 1 1 d . . . . .
H34A H 0.818334 0.836985 0.395403 0.027 Uiso 1 1 calc R U . . .
H34B H 0.969439 0.766956 0.404669 0.027 Uiso 1 1 calc R U . . .
H34C H 0.861870 0.789996 0.497067 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7850(2) 0.67291(16) 0.30830(15) 0.0198(4) Uani 1 1 d . . . . .
H35A H 0.735111 0.614879 0.300610 0.030 Uiso 1 1 calc R U . . .
H35B H 0.884348 0.662297 0.278121 0.030 Uiso 1 1 calc R U . . .
H35C H 0.731508 0.731905 0.278445 0.030 Uiso 1 1 calc R U . . .
C36 C 0.8762(2) 0.59654(15) 0.46093(16) 0.0183(4) Uani 1 1 d . . . . .
H36A H 0.880640 0.606834 0.528486 0.027 Uiso 1 1 calc R U . . .
H36B H 0.975354 0.586159 0.430478 0.027 Uiso 1 1 calc R U . . .
H36C H 0.826828 0.538095 0.453941 0.027 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 Se1 2.3679(3) . ?
Pd1 Cl1 2.4106(5) . ?
Pd1 N1 2.1192(17) . ?
Pd1 C3 2.005(2) . ?
Se1 C1 1.964(2) . ?
Se1 C9 1.933(2) . ?
O1 C1 1.397(3) . ?
O1 C2 1.399(3) . ?
N1 C8 1.286(3) . ?
N1 C15 1.494(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.385(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.415(3) . ?
C4 C5 1.394(3) . ?
C4 C8 1.445(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.529(3) . ?
C15 C17 1.533(3) . ?
C15 C18 1.526(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Pd2 Se2 2.3702(2) . ?
Pd2 Cl2 2.4114(5) . ?
Pd2 N2 2.1215(16) . ?
Pd2 C21 1.994(2) . ?
Se2 C19 1.971(2) . ?
Se2 C27 1.924(2) . ?
O2 C19 1.403(2) . ?
O2 C20 1.395(2) . ?
N2 C26 1.284(3) . ?
N2 C33 1.494(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.391(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.417(3) . ?
C22 C23 1.393(3) . ?
C22 C26 1.451(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 C32 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.528(3) . ?
C33 C35 1.528(3) . ?
C33 C36 1.531(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
Se1 Pd1 Cl1 81.862(14) . . ?
N1 Pd1 Se1 173.91(5) . . ?
N1 Pd1 Cl1 102.42(5) . . ?
C3 Pd1 Se1 93.90(6) . . ?
C3 Pd1 Cl1 175.29(6) . . ?
C3 Pd1 N1 81.65(8) . . ?
C1 Se1 Pd1 104.00(6) . . ?
C9 Se1 Pd1 104.38(7) . . ?
C9 Se1 C1 97.75(9) . . ?
C1 O1 C2 115.25(16) . . ?
C8 N1 Pd1 110.82(14) . . ?
C8 N1 C15 120.52(18) . . ?
C15 N1 Pd1 128.64(13) . . ?
Se1 C1 H1A 108.6 . . ?
Se1 C1 H1B 108.6 . . ?
O1 C1 Se1 114.47(14) . . ?
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 O1 123.77(18) . . ?
C3 C2 C7 122.1(2) . . ?
C7 C2 O1 114.11(19) . . ?
C2 C3 Pd1 132.73(16) . . ?
C2 C3 C4 115.63(19) . . ?
C4 C3 Pd1 111.50(15) . . ?
C3 C4 C8 115.63(18) . . ?
C5 C4 C3 122.9(2) . . ?
C5 C4 C8 121.4(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.08(19) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C4 119.55(19) . . ?
N1 C8 H8 120.2 . . ?
C4 C8 H8 120.2 . . ?
C10 C9 Se1 117.94(17) . . ?
C14 C9 Se1 120.53(16) . . ?
C14 C9 C10 121.5(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.2(2) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C16 106.42(17) . . ?
N1 C15 C17 112.75(18) . . ?
N1 C15 C18 107.04(17) . . ?
C16 C15 C17 108.82(19) . . ?
C18 C15 C16 111.22(19) . . ?
C18 C15 C17 110.54(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Se2 Pd2 Cl2 83.781(13) . . ?
N2 Pd2 Se2 166.69(4) . . ?
N2 Pd2 Cl2 102.57(5) . . ?
C21 Pd2 Se2 94.05(6) . . ?
C21 Pd2 Cl2 169.95(6) . . ?
C21 Pd2 N2 81.64(7) . . ?
C19 Se2 Pd2 102.62(6) . . ?
C27 Se2 Pd2 108.74(6) . . ?
C27 Se2 C19 96.14(8) . . ?
C20 O2 C19 115.73(15) . . ?
C26 N2 Pd2 111.38(13) . . ?
C26 N2 C33 120.44(17) . . ?
C33 N2 Pd2 127.94(12) . . ?
Se2 C19 H19A 109.0 . . ?
Se2 C19 H19B 109.0 . . ?
O2 C19 Se2 112.81(13) . . ?
O2 C19 H19A 109.0 . . ?
O2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O2 C20 C25 113.97(17) . . ?
C21 C20 O2 123.92(18) . . ?
C21 C20 C25 122.07(19) . . ?
C20 C21 Pd2 131.42(15) . . ?
C20 C21 C22 115.75(18) . . ?
C22 C21 Pd2 112.18(14) . . ?
C21 C22 C26 115.68(18) . . ?
C23 C22 C21 122.66(19) . . ?
C23 C22 C26 121.58(18) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.49(19) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.34(19) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.64(19) . . ?
C24 C25 H25 119.7 . . ?
N2 C26 C22 118.82(18) . . ?
N2 C26 H26 120.6 . . ?
C22 C26 H26 120.6 . . ?
C28 C27 Se2 117.04(15) . . ?
C28 C27 C32 121.05(19) . . ?
C32 C27 Se2 121.88(15) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 118.9(2) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
N2 C33 C34 107.18(15) . . ?
N2 C33 C35 106.84(16) . . ?
N2 C33 C36 113.33(16) . . ?
C34 C33 C36 108.46(16) . . ?
C35 C33 C34 111.20(17) . . ?
C35 C33 C36 109.84(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C8 C4 -3.0(2) . . . . ?
Pd1 N1 C15 C16 52.8(2) . . . . ?
Pd1 N1 C15 C17 172.00(15) . . . . ?
Pd1 N1 C15 C18 -66.2(2) . . . . ?
Pd1 C3 C4 C5 -171.63(17) . . . . ?
Pd1 C3 C4 C8 9.3(2) . . . . ?
Se1 C9 C10 C11 -178.55(17) . . . . ?
Se1 C9 C14 C13 178.21(18) . . . . ?
O1 C2 C3 Pd1 -10.2(3) . . . . ?
O1 C2 C3 C4 174.48(18) . . . . ?
O1 C2 C7 C6 -178.61(18) . . . . ?
C1 O1 C2 C3 56.6(3) . . . . ?
C1 O1 C2 C7 -125.18(19) . . . . ?
C2 O1 C1 Se1 -74.92(19) . . . . ?
C2 C3 C4 C5 4.7(3) . . . . ?
C2 C3 C4 C8 -174.41(18) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C3 C4 C8 N1 -4.1(3) . . . . ?
C4 C5 C6 C7 -2.5(3) . . . . ?
C5 C4 C8 N1 176.8(2) . . . . ?
C5 C6 C7 C2 3.5(3) . . . . ?
C7 C2 C3 Pd1 171.68(16) . . . . ?
C7 C2 C3 C4 -3.6(3) . . . . ?
C8 N1 C15 C16 -129.2(2) . . . . ?
C8 N1 C15 C17 -10.0(3) . . . . ?
C8 N1 C15 C18 111.8(2) . . . . ?
C8 C4 C5 C6 177.36(19) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C9 C14 C13 1.2(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
C14 C9 C10 C11 -1.4(3) . . . . ?
C15 N1 C8 C4 178.63(18) . . . . ?
Pd2 N2 C26 C22 5.2(2) . . . . ?
Pd2 N2 C33 C34 49.4(2) . . . . ?
Pd2 N2 C33 C35 -69.84(19) . . . . ?
Pd2 N2 C33 C36 169.05(13) . . . . ?
Pd2 C21 C22 C23 -172.56(16) . . . . ?
Pd2 C21 C22 C26 4.2(2) . . . . ?
Se2 C27 C28 C29 -179.06(15) . . . . ?
Se2 C27 C32 C31 178.21(17) . . . . ?
O2 C20 C21 Pd2 -8.7(3) . . . . ?
O2 C20 C21 C22 -178.60(17) . . . . ?
O2 C20 C25 C24 179.80(17) . . . . ?
C19 O2 C20 C21 -47.8(3) . . . . ?
C19 O2 C20 C25 134.49(18) . . . . ?
C20 O2 C19 Se2 77.48(18) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C20 C21 C22 C26 176.06(17) . . . . ?
C21 C20 C25 C24 2.0(3) . . . . ?
C21 C22 C23 C24 1.6(3) . . . . ?
C21 C22 C26 N2 -6.6(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C26 N2 170.26(19) . . . . ?
C23 C24 C25 C20 -1.1(3) . . . . ?
C25 C20 C21 Pd2 168.81(15) . . . . ?
C25 C20 C21 C22 -1.1(3) . . . . ?
C26 N2 C33 C34 -124.37(19) . . . . ?
C26 N2 C33 C35 116.4(2) . . . . ?
C26 N2 C33 C36 -4.8(3) . . . . ?
C26 C22 C23 C24 -175.02(19) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C30 C31 C32 C27 1.0(4) . . . . ?
C32 C27 C28 C29 -1.0(3) . . . . ?
C33 N2 C26 C22 179.98(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hjss116
_database_code_depnum_ccdc_archive 'CCDC 2389058'
loop_
_audit_author_name
_audit_author_address
'Dr. Nattamai Bhuvanesh'
;Texas A n M University College Station 
United States of America
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Cl N O Pd Se'
_chemical_formula_sum            'C24 H26 Cl N O Pd Se'
_chemical_formula_weight         565.27
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   6.7272(5)
_cell_length_b                   20.8455(15)
_cell_length_c                   15.5747(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.371(3)
_cell_angle_gamma                90
_cell_volume                     2182.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.121
_cell_measurement_theta_min      3.545
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    10.007
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.3162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1042 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.6751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.247
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                4113
_reflns_number_total             4150
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+2.7812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24)
;
_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 0.36931(2) 0.70909(2) 0.56344(2) 0.01384(6) Uani 1 1 d . . . . .
Se1 Se 0.24074(3) 0.64546(2) 0.67423(2) 0.01641(7) Uani 1 1 d . . . . .
Cl1 Cl 0.59992(8) 0.74207(3) 0.67790(3) 0.02399(12) Uani 1 1 d . . . . .
O1 O 0.0059(2) 0.58525(8) 0.54250(10) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.4515(3) 0.76790(8) 0.46088(11) 0.0149(4) Uani 1 1 d . . . . .
C1 C 0.6044(3) 0.81920(10) 0.46303(14) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.8061(3) 0.78776(10) 0.48664(15) 0.0175(4) Uani 1 1 d . . . . .
H2A H 0.797310 0.763750 0.541192 0.021 Uiso 1 1 calc R U . . .
H2B H 0.840985 0.757068 0.441136 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9679(3) 0.83947(11) 0.49644(15) 0.0200(5) Uani 1 1 d . . . . .
H3 H 1.098137 0.818869 0.513041 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9112(4) 0.88676(11) 0.56649(15) 0.0219(5) Uani 1 1 d . . . . .
H4A H 1.017125 0.919402 0.574830 0.026 Uiso 1 1 calc R U . . .
H4B H 0.897835 0.863619 0.621456 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7134(4) 0.91984(11) 0.54061(15) 0.0200(5) Uani 1 1 d . . . . .
H5 H 0.678934 0.951451 0.585945 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5486(3) 0.86882(10) 0.53150(14) 0.0173(4) Uani 1 1 d . . . . .
H6A H 0.420601 0.889517 0.514270 0.021 Uiso 1 1 calc R U . . .
H6B H 0.532666 0.847098 0.587328 0.021 Uiso 1 1 calc R U . . .
C7 C 0.9855(3) 0.87502(12) 0.41081(15) 0.0224(5) Uani 1 1 d . . . . .
H7A H 1.023597 0.844528 0.365619 0.027 Uiso 1 1 calc R U . . .
H7B H 1.089848 0.908410 0.416665 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7847(3) 0.90618(11) 0.38542(15) 0.0196(5) Uani 1 1 d . . . . .
H8 H 0.795201 0.928825 0.329192 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6228(3) 0.85440(10) 0.37686(14) 0.0172(4) Uani 1 1 d . . . . .
H9A H 0.656989 0.823328 0.331733 0.021 Uiso 1 1 calc R U . . .
H9B H 0.493821 0.874493 0.359683 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7312(4) 0.95470(11) 0.45460(15) 0.0215(5) Uani 1 1 d . . . . .
H10A H 0.603554 0.975878 0.438153 0.026 Uiso 1 1 calc R U . . .
H10B H 0.835600 0.988097 0.460085 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3514(3) 0.75482(10) 0.39103(14) 0.0164(4) Uani 1 1 d . . . . .
H11 H 0.377222 0.776760 0.339195 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1985(3) 0.70600(10) 0.39281(15) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.0782(4) 0.69231(11) 0.32009(15) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.095714 0.714787 0.267879 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0678(4) 0.64528(12) 0.32496(16) 0.0243(5) Uani 1 1 d . . . . .
H14 H -0.153987 0.636207 0.276625 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0859(4) 0.61199(11) 0.40084(16) 0.0234(5) Uani 1 1 d . . . . .
H15 H -0.182770 0.578994 0.403913 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0361(3) 0.62608(11) 0.47329(15) 0.0187(4) Uani 1 1 d . . . . .
C17 C 0.1783(3) 0.67441(10) 0.47267(14) 0.0162(4) Uani 1 1 d . . . . .
C18 C -0.0125(3) 0.61345(12) 0.62299(15) 0.0216(5) Uani 1 1 d . . . . .
H18A H -0.068589 0.581524 0.662329 0.026 Uiso 1 1 calc R U . . .
H18B H -0.107578 0.649596 0.617432 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3864(3) 0.56599(10) 0.67145(14) 0.0177(4) Uani 1 1 d . . . . .
C20 C 0.3649(4) 0.52227(11) 0.73762(15) 0.0216(5) Uani 1 1 d . . . . .
H20 H 0.276956 0.531098 0.782316 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4732(4) 0.46537(11) 0.73793(16) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.459378 0.435217 0.783029 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6012(4) 0.45263(11) 0.67255(16) 0.0247(5) Uani 1 1 d . . . . .
H22 H 0.675378 0.413833 0.673006 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6211(4) 0.49640(12) 0.60660(16) 0.0253(5) Uani 1 1 d . . . . .
H23 H 0.708211 0.487319 0.561685 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5145(4) 0.55356(11) 0.60564(15) 0.0218(5) Uani 1 1 d . . . . .
H24 H 0.528889 0.583715 0.560599 0.026 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 Se1 2.3682(3) . ?
Pd1 Cl1 2.4142(6) . ?
Pd1 N1 2.1057(18) . ?
Pd1 C17 2.005(2) . ?
Se1 C18 1.967(2) . ?
Se1 C19 1.926(2) . ?
O1 C16 1.395(3) . ?
O1 C18 1.395(3) . ?
N1 C1 1.483(3) . ?
N1 C11 1.285(3) . ?
C1 C2 1.538(3) . ?
C1 C6 1.543(3) . ?
C1 C9 1.539(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.535(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.530(3) . ?
C3 C7 1.535(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.538(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.539(3) . ?
C5 C10 1.533(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.535(3) . ?
C8 C10 1.531(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.448(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.419(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(3) . ?
C16 C17 1.390(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.388(3) . ?
C19 C24 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 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
Se1 Pd1 Cl1 82.206(15) . . ?
N1 Pd1 Se1 173.81(5) . . ?
N1 Pd1 Cl1 102.32(5) . . ?
C17 Pd1 Se1 93.96(6) . . ?
C17 Pd1 Cl1 175.26(6) . . ?
C17 Pd1 N1 81.71(8) . . ?
C18 Se1 Pd1 103.33(7) . . ?
C19 Se1 Pd1 105.29(7) . . ?
C19 Se1 C18 97.59(10) . . ?
C18 O1 C16 117.29(17) . . ?
C1 N1 Pd1 127.33(13) . . ?
C11 N1 Pd1 111.95(15) . . ?
C11 N1 C1 120.72(18) . . ?
N1 C1 C2 107.59(17) . . ?
N1 C1 C6 108.07(17) . . ?
N1 C1 C9 113.86(17) . . ?
C2 C1 C6 110.99(18) . . ?
C2 C1 C9 108.07(18) . . ?
C9 C1 C6 108.28(17) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.83(17) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3 109.5 . . ?
C4 C3 C2 109.06(18) . . ?
C4 C3 H3 109.5 . . ?
C4 C3 C7 109.81(19) . . ?
C7 C3 C2 109.42(19) . . ?
C7 C3 H3 109.5 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C3 C4 C5 109.91(19) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5 109.5 . . ?
C4 C5 C6 109.06(18) . . ?
C6 C5 H5 109.5 . . ?
C10 C5 C4 110.08(19) . . ?
C10 C5 H5 109.5 . . ?
C10 C5 C6 109.23(19) . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 C1 109.37(18) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C3 C7 H7A 109.8 . . ?
C3 C7 H7B 109.8 . . ?
C3 C7 C8 109.23(18) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8 109.4 . . ?
C9 C8 C7 109.78(18) . . ?
C9 C8 H8 109.4 . . ?
C10 C8 C7 109.13(19) . . ?
C10 C8 H8 109.4 . . ?
C10 C8 C9 109.82(18) . . ?
C1 C9 H9A 109.7 . . ?
C1 C9 H9B 109.7 . . ?
C8 C9 C1 109.97(18) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 H10A 109.8 . . ?
C5 C10 H10B 109.8 . . ?
C8 C10 C5 109.33(18) . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 H11 120.6 . . ?
N1 C11 C12 118.7(2) . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 C17 123.0(2) . . ?
C17 C12 C11 115.9(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
O1 C16 C15 113.3(2) . . ?
C17 C16 O1 124.7(2) . . ?
C17 C16 C15 121.9(2) . . ?
C12 C17 Pd1 111.66(16) . . ?
C16 C17 Pd1 132.66(17) . . ?
C16 C17 C12 115.7(2) . . ?
Se1 C18 H18A 108.8 . . ?
Se1 C18 H18B 108.8 . . ?
O1 C18 Se1 113.61(15) . . ?
O1 C18 H18A 108.8 . . ?
O1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 Se1 118.63(17) . . ?
C20 C19 C24 120.8(2) . . ?
C24 C19 Se1 120.55(17) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.1(2) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 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
Pd1 N1 C1 C2 62.0(2) . . . . ?
Pd1 N1 C1 C6 -57.9(2) . . . . ?
Pd1 N1 C1 C9 -178.28(14) . . . . ?
Pd1 N1 C11 C12 2.4(2) . . . . ?
Se1 C19 C20 C21 -178.24(18) . . . . ?
Se1 C19 C24 C23 178.47(18) . . . . ?
O1 C16 C17 Pd1 -5.4(4) . . . . ?
O1 C16 C17 C12 173.6(2) . . . . ?
N1 C1 C2 C3 -175.78(17) . . . . ?
N1 C1 C6 C5 175.40(17) . . . . ?
N1 C1 C9 C8 -179.76(17) . . . . ?
N1 C11 C12 C13 176.5(2) . . . . ?
N1 C11 C12 C17 -2.6(3) . . . . ?
C1 N1 C11 C12 -177.69(18) . . . . ?
C1 C2 C3 C4 59.0(2) . . . . ?
C1 C2 C3 C7 -61.2(2) . . . . ?
C2 C1 C6 C5 57.6(2) . . . . ?
C2 C1 C9 C8 -60.3(2) . . . . ?
C2 C3 C4 C5 -61.4(2) . . . . ?
C2 C3 C7 C8 59.6(2) . . . . ?
C3 C4 C5 C6 61.6(2) . . . . ?
C3 C4 C5 C10 -58.2(2) . . . . ?
C3 C7 C8 C9 -59.2(2) . . . . ?
C3 C7 C8 C10 61.2(2) . . . . ?
C4 C3 C7 C8 -60.1(2) . . . . ?
C4 C5 C6 C1 -58.9(2) . . . . ?
C4 C5 C10 C8 59.4(2) . . . . ?
C6 C1 C2 C3 -57.7(2) . . . . ?
C6 C1 C9 C8 60.0(2) . . . . ?
C6 C5 C10 C8 -60.3(2) . . . . ?
C7 C3 C4 C5 58.4(2) . . . . ?
C7 C8 C9 C1 60.1(2) . . . . ?
C7 C8 C10 C5 -60.9(2) . . . . ?
C9 C1 C2 C3 60.9(2) . . . . ?
C9 C1 C6 C5 -60.8(2) . . . . ?
C9 C8 C10 C5 59.5(2) . . . . ?
C10 C5 C6 C1 61.5(2) . . . . ?
C10 C8 C9 C1 -59.9(2) . . . . ?
C11 N1 C1 C2 -117.9(2) . . . . ?
C11 N1 C1 C6 122.1(2) . . . . ?
C11 N1 C1 C9 1.8(3) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C11 C12 C17 Pd1 1.4(2) . . . . ?
C11 C12 C17 C16 -177.87(19) . . . . ?
C12 C13 C14 C15 -2.0(4) . . . . ?
C13 C12 C17 Pd1 -177.73(18) . . . . ?
C13 C12 C17 C16 3.0(3) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 O1 -176.3(2) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 Pd1 177.79(18) . . . . ?
C15 C16 C17 C12 -3.2(3) . . . . ?
C16 O1 C18 Se1 -73.7(2) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C18 O1 C16 C15 -133.5(2) . . . . ?
C18 O1 C16 C17 49.5(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
