# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pab_ag_136_rt_cu
_database_code_depnum_ccdc_archive 'CCDC 2192408'
loop_
_audit_author_name
_audit_author_address
'Dr. Avijit K. Paul'
;National Institute of Technology Kurukshetra
India
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H13 O Se0.5'
_chemical_formula_sum            'C11 H13 O Se0.50'
_chemical_formula_weight         200.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o'
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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z'
8 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.412(2)
_cell_length_b                   23.1159(13)
_cell_length_c                   4.7170(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2007.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.6250
_cell_measurement_theta_min      4.7990
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.547
_exptl_crystal_size_min          0.501
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3480
_diffrn_reflns_theta_full        66.71
_diffrn_reflns_theta_max         66.71
_diffrn_reflns_theta_min         3.82
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  61.00   1.00    1.00    --   25.57  57.00   0.00   67
  2  ω      5.00  31.00   1.00    1.00    --   25.57  57.00  60.00   26
  3  ω     65.00  91.00   1.00    1.00    --   25.57  57.00   0.00   26
  4  ω     54.00 141.00   1.00    2.00    --   66.78  61.00 -30.00   87
  5  ω      1.00  69.00   1.00    2.00    --   66.78 -94.00  60.00   68
  6  ω     -4.00  62.00   1.00    2.00    --   66.78 -94.00 -60.00   66
  7  ω    122.00 177.00   1.00    1.50    --  108.00 138.00 -60.00   55
  8  ω     92.00 175.00   1.00    1.50    --  108.00 138.00-120.00   83
  9  ω     77.00 145.00   1.00    1.50    --  108.00  65.00 -60.00   68
 10  ω     72.00 166.00   1.00    1.50    --  108.00  77.00   0.00   94
 11  ω    122.00 178.00   1.00    1.50    --  108.00 104.00 -90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0806289000
_diffrn_orient_matrix_UB_12      0.0008155000
_diffrn_orient_matrix_UB_13      -0.0870558000
_diffrn_orient_matrix_UB_21      -0.0214820000
_diffrn_orient_matrix_UB_22      0.0153338000
_diffrn_orient_matrix_UB_23      0.3067798000
_diffrn_orient_matrix_UB_31      0.0060452000
_diffrn_orient_matrix_UB_32      0.0648192000
_diffrn_orient_matrix_UB_33      -0.0715059000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1181
_reflns_number_total             1802
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.254
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.104
_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     115
_refine_ls_number_reflns         1802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1464P)²+7.5883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.3115
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C5(H5), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.84634(10) 0.7500 0.3424(3) 0.0927(8) Uani 1 d . . 2 S T P
O1 O 0.7189(3) 0.6214(3) 0.4716(14) 0.0820(17) Uani 1 d . . 1 . . .
C1 C 0.8334(4) 0.6312(3) 0.2637(18) 0.0587(18) Uani 1 d . . 1 . . .
C2 C 0.7879(4) 0.5996(3) 0.4442(17) 0.0617(19) Uani 1 d . . 1 . . .
C7 C 0.8085(5) 0.6848(4) 0.1243(18) 0.072(2) Uani 1 d . . 1 . . .
H7A H 0.7558 0.6861 0.1198 0.086 Uiso 1 calc . . 1 R . .
H7B H 0.8264 0.6864 -0.0690 0.086 Uiso 1 calc . . 1 R . .
C3 C 0.8115(6) 0.5501(4) 0.585(2) 0.078(2) Uani 1 d . . 1 . . .
H3 H 0.7806 0.5301 0.7058 0.093 Uiso 1 calc . . 1 R . .
C6 C 0.9029(5) 0.6100(4) 0.226(2) 0.084(3) Uani 1 d . . 1 . . .
H6 H 0.9349 0.6298 0.1084 0.101 Uiso 1 calc . . 1 R . .
C4 C 0.8809(6) 0.5315(4) 0.541(3) 0.093(3) Uani 1 d . . 1 . . .
H4 H 0.8976 0.4989 0.6367 0.111 Uiso 1 calc . . 1 R . .
C8 C 0.6686(6) 0.5934(5) 0.658(2) 0.090(3) Uani 1 d . . 1 . . .
H8A H 0.6877 0.5932 0.8499 0.108 Uiso 1 calc . . 1 R . .
H8B H 0.6614 0.5536 0.5992 0.108 Uiso 1 calc . . 1 R . .
C5 C 0.9260(5) 0.5599(5) 0.361(3) 0.100(4) Uani 1 d . . 1 . . .
H5 H 0.9725 0.5457 0.3277 0.120 Uiso 1 calc . . 1 R . .
C11 C 0.5401(5) 0.7202(5) 0.763(3) 0.132(5) Uani 1 d . . 1 . . .
H11 H 0.4963 0.7009 0.7920 0.158 Uiso 1 calc . . 1 R . .
C9 C 0.6000(6) 0.6241(5) 0.651(3) 0.117(4) Uani 1 d . . 1 . . .
H9A H 0.5670 0.6055 0.7829 0.140 Uiso 1 calc . . 1 R . .
H9B H 0.5794 0.6200 0.4629 0.140 Uiso 1 calc . . 1 R . .
C10 C 0.6031(6) 0.6872(6) 0.722(4) 0.147(6) Uani 1 d . . 1 . . .
H10A H 0.6319 0.6908 0.8933 0.176 Uiso 1 calc . . 1 R . .
H10B H 0.6305 0.7059 0.5717 0.176 Uiso 1 calc . . 1 R . .


_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
Se1 C7 1.953(8) 7_575 ?
Se1 C7 1.953(8) . ?
O1 C2 1.372(10) . ?
O1 C8 1.433(10) . ?
C1 C2 1.400(11) . ?
C1 C7 1.477(11) . ?
C1 C6 1.382(12) . ?
C2 C3 1.392(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.363(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.449(15) . ?
C5 H5 0.9300 . ?
C11 C11 1.38(2) 7_575 ?
C11 H11 0.9300 . ?
C11 C10 1.401(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.498(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
C7 Se1 C7 101.0(5) 7_575 . ?
C2 O1 C8 119.4(7) . . ?
C2 C1 C7 121.6(8) . . ?
C6 C1 C2 116.6(8) . . ?
C6 C1 C7 121.9(8) . . ?
O1 C2 C1 114.8(7) . . ?
O1 C2 C3 123.1(8) . . ?
C3 C2 C1 122.1(8) . . ?
Se1 C7 H7A 110.2 . . ?
Se1 C7 H7B 110.2 . . ?
C1 C7 Se1 107.6(5) . . ?
C1 C7 H7A 110.2 . . ?
C1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(9) . . ?
C4 C3 H3 120.6 . . ?
C1 C6 H6 119.3 . . ?
C1 C6 C5 121.4(10) . . ?
C5 C6 H6 119.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(10) . . ?
C5 C4 H4 119.5 . . ?
O1 C8 H8A 109.9 . . ?
O1 C8 H8B 109.9 . . ?
O1 C8 C9 109.1(9) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 H5 119.9 . . ?
C11 C11 H11 118.6 7_575 . ?
C11 C11 C10 122.9(7) 7_575 . ?
C10 C11 H11 118.6 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
C8 C9 C10 116.0(10) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C11 C10 C9 121.9(11) . . ?
C11 C10 H10A 106.9 . . ?
C11 C10 H10B 106.9 . . ?
C9 C10 H10A 106.9 . . ?
C9 C10 H10B 106.9 . . ?
H10A C10 H10B 106.7 . . ?

_olex2_date_sample_data_collection 2021-09-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.768
_oxdiff_exptl_absorpt_empirical_full_min 0.527
####################################################################### 
# 
# 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_Compound(HJSK128)
_database_code_depnum_ccdc_archive 'CCDC 2192410'
loop_
_audit_author_name
_audit_author_address
'Dr. Avijit K. Paul'
;National Institute of Technology Kurukshetra
India
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Cl2 O4 Pd Se2'
_chemical_formula_weight         980.07

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.3388(17)
_cell_length_b                   10.2891(7)
_cell_length_c                   18.3315(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.150(2)
_cell_angle_gamma                90
_cell_volume                     4336.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7581
_cell_measurement_theta_min      3.132
_cell_measurement_theta_max      25.000

_exptl_crystal_description       'Block type'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   0.549
_exptl_transmission_factor_max   0.685
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.269
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75216
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.132
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7581
_reflns_number_gt                6537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+2.7400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7581
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.27484(2) 0.38422(2) 0.43276(2) 0.03720(7) Uani 1 1 d . . . . .
Se1 Se 0.32920(2) 0.48455(3) 0.35754(2) 0.04104(8) Uani 1 1 d . . . . .
Se2 Se 0.20469(2) 0.30283(3) 0.49025(2) 0.04537(8) Uani 1 1 d . . . . .
Cl1 Cl 0.30234(4) 0.55745(9) 0.51594(5) 0.0670(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25303(4) 0.20289(7) 0.35588(5) 0.0650(2) Uani 1 1 d . . . . .
O1 O 0.46025(9) 0.5184(2) 0.32851(13) 0.0599(6) Uani 1 1 d . . . . .
O3 O 0.22504(10) -0.0090(2) 0.57234(13) 0.0633(6) Uani 1 1 d . . . . .
O2 O 0.25571(11) 0.7404(2) 0.30157(15) 0.0702(7) Uani 1 1 d . . . . .
O4 O 0.05905(10) 0.3856(3) 0.44533(15) 0.0815(8) Uani 1 1 d . . . . .
C24 C 0.29688(13) 0.1491(3) 0.58806(16) 0.0472(7) Uani 1 1 d . . . . .
C10 C 0.43190(12) 0.3336(3) 0.38087(16) 0.0458(7) Uani 1 1 d . . . . .
C9 C 0.44482(15) 0.2325(3) 0.43328(18) 0.0571(8) Uani 1 1 d . . . . .
H9 H 0.415842 0.173596 0.433286 0.069 Uiso 1 1 calc R U . . .
C29 C 0.28074(14) 0.0180(3) 0.57611(16) 0.0511(7) Uani 1 1 d . . . . .
C5 C 0.47615(13) 0.4235(3) 0.38324(17) 0.0474(7) Uani 1 1 d . . . . .
C23 C 0.25457(14) 0.2503(3) 0.59414(17) 0.0526(7) Uani 1 1 d . . . . .
H23A H 0.275452 0.325289 0.621706 0.063 Uiso 1 1 calc R U . . .
H23B H 0.230710 0.215894 0.622900 0.063 Uiso 1 1 calc R U . . .
C25 C 0.35289(14) 0.1837(4) 0.59250(19) 0.0626(9) Uani 1 1 d . . . . .
H25 H 0.363993 0.270447 0.600038 0.075 Uiso 1 1 calc R U . . .
C28 C 0.32080(18) -0.0726(4) 0.56918(19) 0.0705(10) Uani 1 1 d . . . . .
H28 H 0.310474 -0.159774 0.561251 0.085 Uiso 1 1 calc R U . . .
C6 C 0.53099(13) 0.4098(3) 0.43737(18) 0.0554(8) Uani 1 1 d . . . . .
H6 H 0.559957 0.470081 0.439621 0.066 Uiso 1 1 calc R U . . .
C8 C 0.50007(17) 0.2173(4) 0.4857(2) 0.0673(9) Uani 1 1 d . . . . .
H8 H 0.508527 0.147049 0.519510 0.081 Uiso 1 1 calc R U . . .
C4 C 0.50242(14) 0.6135(3) 0.3256(2) 0.0619(9) Uani 1 1 d . . . . .
H4A H 0.538881 0.571221 0.329415 0.074 Uiso 1 1 calc R U . . .
H4B H 0.509391 0.673397 0.368570 0.074 Uiso 1 1 calc R U . . .
C7 C 0.54242(15) 0.3067(4) 0.48768(19) 0.0641(9) Uani 1 1 d . . . . .
H7 H 0.579401 0.297335 0.523640 0.077 Uiso 1 1 calc R U . . .
C27 C 0.37549(18) -0.0336(5) 0.5740(2) 0.0794(11) Uani 1 1 d . . . . .
H27 H 0.401988 -0.095174 0.568933 0.095 Uiso 1 1 calc R U . . .
C43 C 0.13084(13) 0.4243(3) 0.56394(19) 0.0548(8) Uani 1 1 d . . . . .
C26 C 0.39228(16) 0.0933(5) 0.5861(2) 0.0791(11) Uani 1 1 d . . . . .
H26 H 0.429876 0.117965 0.589850 0.095 Uiso 1 1 calc R U . . .
C20 C 0.32474(16) 0.9057(3) 0.3437(2) 0.0673(9) Uani 1 1 d . . . . .
H20A H 0.353157 0.837973 0.365207 0.081 Uiso 1 1 calc R U . . .
H20B H 0.335892 0.981269 0.376979 0.081 Uiso 1 1 calc R U . . .
C11 C 0.37274(12) 0.3490(3) 0.32295(17) 0.0480(7) Uani 1 1 d . . . . .
H11A H 0.351935 0.267167 0.316640 0.058 Uiso 1 1 calc R U . . .
H11B H 0.376052 0.373251 0.273420 0.058 Uiso 1 1 calc R U . . .
C44 C 0.17122(14) 0.4606(3) 0.5207(2) 0.0581(8) Uani 1 1 d . . . . .
H44A H 0.202266 0.514963 0.553026 0.070 Uiso 1 1 calc R U . . .
H44B H 0.150167 0.509931 0.474978 0.070 Uiso 1 1 calc R U . . .
C21 C 0.32603(15) 0.9408(4) 0.2641(2) 0.0686(9) Uani 1 1 d . . . . .
H21A H 0.313592 0.865601 0.230796 0.082 Uiso 1 1 calc R U . . .
H21B H 0.297892 1.009405 0.243359 0.082 Uiso 1 1 calc R U . . .
C42 C 0.14868(16) 0.4276(4) 0.6440(2) 0.0742(10) Uani 1 1 d . . . . .
H42 H 0.186011 0.456091 0.671404 0.089 Uiso 1 1 calc R U . . .
C12 C 0.26311(13) 0.4926(3) 0.25945(16) 0.0519(7) Uani 1 1 d . . . . .
H12A H 0.273109 0.549532 0.223512 0.062 Uiso 1 1 calc R U . . .
H12B H 0.255836 0.406620 0.236642 0.062 Uiso 1 1 calc R U . . .
C19 C 0.26632(16) 0.8599(3) 0.3433(2) 0.0651(9) Uani 1 1 d . . . . .
H19A H 0.266222 0.846615 0.395615 0.078 Uiso 1 1 calc R U . . .
H19B H 0.236623 0.923284 0.318208 0.078 Uiso 1 1 calc R U . . .
C38 C 0.07412(15) 0.3837(4) 0.5239(2) 0.0649(9) Uani 1 1 d . . . . .
C13 C 0.20942(13) 0.5417(3) 0.27234(16) 0.0527(7) Uani 1 1 d . . . . .
C22 C 0.38418(16) 0.9849(3) 0.2603(2) 0.0730(10) Uani 1 1 d . . . . .
H22A H 0.396075 1.061648 0.292403 0.088 Uiso 1 1 calc R U . . .
H22B H 0.379266 1.010293 0.207600 0.088 Uiso 1 1 calc R U . . .
C41 C 0.1121(2) 0.3893(5) 0.6836(2) 0.0882(13) Uani 1 1 d . . . . .
H41 H 0.124752 0.389621 0.737342 0.106 Uiso 1 1 calc R U . . .
C3 C 0.47975(17) 0.6862(4) 0.2505(2) 0.0717(10) Uani 1 1 d . . . . .
H3A H 0.472756 0.623674 0.208844 0.086 Uiso 1 1 calc R U . . .
H3B H 0.510182 0.744210 0.246992 0.086 Uiso 1 1 calc R U . . .
C1 C 0.43310(16) 0.8848(3) 0.2858(2) 0.0718(10) Uani 1 1 d . . . . .
H1A H 0.469077 0.926250 0.286538 0.086 Uiso 1 1 calc R U . . .
H1B H 0.437672 0.858313 0.338283 0.086 Uiso 1 1 calc R U . . .
C14 C 0.16202(15) 0.4629(4) 0.2649(2) 0.0721(10) Uani 1 1 d . . . . .
H14 H 0.162574 0.377156 0.249006 0.086 Uiso 1 1 calc R U . . .
C35 C 0.04345(19) 0.1338(6) 0.3539(2) 0.0971(15) Uani 1 1 d . . . . .
H35A H 0.028113 0.152905 0.299116 0.117 Uiso 1 1 calc R U . . .
H35B H 0.081660 0.173289 0.374089 0.117 Uiso 1 1 calc R U . . .
C2 C 0.42424(16) 0.7664(4) 0.2365(2) 0.0710(10) Uani 1 1 d . . . . .
H2A H 0.409776 0.792277 0.182699 0.085 Uiso 1 1 calc R U . . .
H2B H 0.394828 0.712281 0.246466 0.085 Uiso 1 1 calc R U . . .
C39 C 0.03740(18) 0.3487(5) 0.5636(3) 0.0875(13) Uani 1 1 d . . . . .
H39 H -0.000576 0.323376 0.536907 0.105 Uiso 1 1 calc R U . . .
C40 C 0.0569(2) 0.3510(5) 0.6426(3) 0.0973(14) Uani 1 1 d . . . . .
H40 H 0.031889 0.325848 0.669009 0.117 Uiso 1 1 calc R U . . .
C18 C 0.20733(14) 0.6701(3) 0.29575(18) 0.0551(8) Uani 1 1 d . . . . .
C36 C 0.00372(19) 0.1945(6) 0.3939(3) 0.1054(16) Uani 1 1 d . . . . .
H36A H -0.035781 0.166405 0.366850 0.127 Uiso 1 1 calc R U . . .
H36B H 0.014588 0.160046 0.445905 0.127 Uiso 1 1 calc R U . . .
C15 C 0.11388(17) 0.5088(5) 0.2805(3) 0.0926(14) Uani 1 1 d . . . . .
H15 H 0.082246 0.454379 0.274903 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2068(2) -0.1432(4) 0.5653(2) 0.0900(13) Uani 1 1 d . . . . .
H30A H 0.230788 -0.192727 0.609329 0.108 Uiso 1 1 calc R U . . .
H30B H 0.210691 -0.180903 0.518747 0.108 Uiso 1 1 calc R U . . .
C17 C 0.15925(16) 0.7172(4) 0.3112(2) 0.0773(11) Uani 1 1 d . . . . .
H17 H 0.157998 0.803221 0.326061 0.093 Uiso 1 1 calc R U . . .
C37 C 0.00385(17) 0.3330(5) 0.3986(3) 0.0994(15) Uani 1 1 d . . . . .
H37A H -0.025854 0.360055 0.420011 0.119 Uiso 1 1 calc R U . . .
H37B H -0.006153 0.368722 0.346905 0.119 Uiso 1 1 calc R U . . .
C16 C 0.11263(17) 0.6343(5) 0.3042(3) 0.0937(14) Uani 1 1 d . . . . .
H16 H 0.080435 0.664509 0.315815 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0495(3) -0.0127(6) 0.3649(4) 0.134(2) Uani 1 1 d . . . . .
H34A H 0.055268 -0.051273 0.319698 0.160 Uiso 1 1 calc R U . . .
H34B H 0.013700 -0.047552 0.369367 0.160 Uiso 1 1 calc R U . . .
C31 C 0.1442(2) -0.1465(5) 0.5621(3) 0.1173(19) Uani 1 1 d . . . . .
H31A H 0.142167 -0.110274 0.609989 0.141 Uiso 1 1 calc R U . . .
H31B H 0.132401 -0.236798 0.560302 0.141 Uiso 1 1 calc R U . . .
C32 C 0.1003(3) -0.0760(16) 0.4960(4) 0.285(8) Uani 1 1 d . . . . .
C33 C 0.1015(4) -0.0515(9) 0.4383(6) 0.190(4) Uani 1 1 d . . . . .


_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 Cl2 2.2930(8) . ?
Pd1 Cl1 2.2979(8) . ?
Pd1 Se2 2.4306(4) . ?
Pd1 Se1 2.4320(3) . ?
Se1 C11 1.977(3) . ?
Se1 C12 1.982(3) . ?
Se2 C23 1.969(3) . ?
Se2 C44 1.977(3) . ?
O1 C5 1.362(4) . ?
O1 C4 1.432(4) . ?
O3 C29 1.363(4) . ?
O3 C30 1.443(4) . ?
O2 C18 1.356(4) . ?
O2 C19 1.426(4) . ?
O4 C38 1.365(4) . ?
O4 C37 1.441(5) . ?
C24 C25 1.385(4) . ?
C24 C29 1.403(4) . ?
C24 C23 1.494(4) . ?
C10 C9 1.380(4) . ?
C10 C5 1.410(4) . ?
C10 C11 1.491(4) . ?
C9 C8 1.382(5) . ?
C29 C28 1.384(5) . ?
C5 C6 1.385(4) . ?
C25 C26 1.368(5) . ?
C28 C27 1.365(6) . ?
C6 C7 1.372(5) . ?
C8 C7 1.373(5) . ?
C4 C3 1.504(5) . ?
C27 C26 1.365(6) . ?
C43 C42 1.387(5) . ?
C43 C38 1.398(5) . ?
C43 C44 1.498(4) . ?
C20 C19 1.496(5) . ?
C20 C21 1.514(5) . ?
C21 C22 1.509(5) . ?
C42 C41 1.379(6) . ?
C12 C13 1.490(4) . ?
C38 C39 1.373(5) . ?
C13 C14 1.380(5) . ?
C13 C18 1.395(5) . ?
C22 C1 1.527(5) . ?
C41 C40 1.365(6) . ?
C3 C2 1.531(5) . ?
C1 C2 1.490(5) . ?
C14 C15 1.378(6) . ?
C35 C34 1.522(7) . ?
C35 C36 1.525(6) . ?
C39 C40 1.368(6) . ?
C18 C17 1.379(5) . ?
C36 C37 1.427(7) . ?
C15 C16 1.366(6) . ?
C30 C31 1.506(6) . ?
C17 C16 1.391(6) . ?
C34 C33 1.567(9) . ?
C31 C32 1.512(11) . ?
C32 C33 1.095(9) . ?

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
Cl2 Pd1 Cl1 175.75(4) . . ?
Cl2 Pd1 Se2 86.12(2) . . ?
Cl1 Pd1 Se2 94.16(2) . . ?
Cl2 Pd1 Se1 93.22(2) . . ?
Cl1 Pd1 Se1 87.29(2) . . ?
Se2 Pd1 Se1 169.201(13) . . ?
C11 Se1 C12 95.71(12) . . ?
C11 Se1 Pd1 109.33(9) . . ?
C12 Se1 Pd1 95.84(9) . . ?
C23 Se2 C44 97.63(14) . . ?
C23 Se2 Pd1 102.48(9) . . ?
C44 Se2 Pd1 104.63(9) . . ?
C5 O1 C4 118.9(2) . . ?
C29 O3 C30 118.1(3) . . ?
C18 O2 C19 120.1(2) . . ?
C38 O4 C37 119.8(3) . . ?
C25 C24 C29 118.4(3) . . ?
C25 C24 C23 120.4(3) . . ?
C29 C24 C23 121.1(3) . . ?
C9 C10 C5 118.4(3) . . ?
C9 C10 C11 121.5(3) . . ?
C5 C10 C11 120.1(3) . . ?
C10 C9 C8 121.1(3) . . ?
O3 C29 C28 125.2(3) . . ?
O3 C29 C24 115.3(3) . . ?
C28 C29 C24 119.5(3) . . ?
O1 C5 C6 125.1(3) . . ?
O1 C5 C10 114.7(3) . . ?
C6 C5 C10 120.1(3) . . ?
C24 C23 Se2 109.91(19) . . ?
C26 C25 C24 121.6(4) . . ?
C27 C28 C29 119.8(4) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C8 C9 119.5(3) . . ?
O1 C4 C3 108.8(3) . . ?
C6 C7 C8 121.0(3) . . ?
C26 C27 C28 121.7(4) . . ?
C42 C43 C38 118.4(3) . . ?
C42 C43 C44 121.4(3) . . ?
C38 C43 C44 120.2(3) . . ?
C27 C26 C25 118.9(4) . . ?
C19 C20 C21 113.0(3) . . ?
C10 C11 Se1 109.93(18) . . ?
C43 C44 Se2 110.3(2) . . ?
C22 C21 C20 115.6(3) . . ?
C41 C42 C43 121.2(4) . . ?
C13 C12 Se1 111.30(19) . . ?
O2 C19 C20 106.2(3) . . ?
O4 C38 C39 124.5(3) . . ?
O4 C38 C43 115.3(3) . . ?
C39 C38 C43 120.2(4) . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C12 122.2(3) . . ?
C18 C13 C12 119.5(3) . . ?
C21 C22 C1 115.6(3) . . ?
C40 C41 C42 118.7(4) . . ?
C4 C3 C2 117.4(3) . . ?
C2 C1 C22 115.0(3) . . ?
C15 C14 C13 121.2(4) . . ?
C34 C35 C36 113.0(5) . . ?
C1 C2 C3 113.3(3) . . ?
C40 C39 C38 119.8(4) . . ?
C41 C40 C39 121.7(4) . . ?
O2 C18 C17 124.7(3) . . ?
O2 C18 C13 114.3(3) . . ?
C17 C18 C13 121.0(3) . . ?
C37 C36 C35 116.7(5) . . ?
C16 C15 C14 120.0(4) . . ?
O3 C30 C31 107.6(4) . . ?
C18 C17 C16 119.2(4) . . ?
C36 C37 O4 113.2(4) . . ?
C15 C16 C17 120.4(4) . . ?
C35 C34 C33 112.5(6) . . ?
C30 C31 C32 117.4(5) . . ?
C33 C32 C31 130.5(11) . . ?
C32 C33 C34 128.3(9) . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.056

