# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_khc1445b
_database_code_depnum_ccdc_archive 'CCDC 1968870'
loop_
_audit_author_name
_audit_author_address
'Behrooz Notash'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 N2 O6 Pd2 S2, C H4 O'
_chemical_formula_sum            'C31 H26 N2 O7 Pd2 S2'
_chemical_formula_weight         815.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   7.9107(16)
_cell_length_b                   12.229(2)
_cell_length_c                   30.953(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2994.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5207
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.99

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_T_max  0.8183
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9420
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5207
_reflns_number_gt                3763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0721P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_number_reflns         5207
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.91171(11) 0.36064(8) 0.17880(3) 0.0358(2) Uani 1 1 d . . .
Pd2 Pd 1.15338(11) 0.26169(8) 0.12218(3) 0.0362(3) Uani 1 1 d . . .
S1 S 0.5449(4) 0.1774(3) 0.09947(11) 0.0441(8) Uani 1 1 d . . .
S2 S 0.8510(4) 0.2863(3) 0.00167(9) 0.0466(9) Uani 1 1 d . . .
O1 O 1.0588(10) 0.2630(7) 0.2237(2) 0.041(2) Uani 1 1 d . . .
O2 O 1.2415(10) 0.1895(8) 0.1769(3) 0.050(2) Uani 1 1 d . . .
O3 O 1.0841(12) 0.4826(7) 0.1905(3) 0.049(2) Uani 1 1 d . . .
O4 O 1.2645(11) 0.4112(8) 0.1432(3) 0.053(2) Uani 1 1 d . . .
O5 O 0.7270(14) 0.7171(8) 0.0870(3) 0.066(3) Uani 1 1 d . . .
H5 H 0.8184 0.7404 0.0955 0.098 Uiso 1 1 calc R . .
O6 O 1.0192(14) -0.1719(8) 0.1158(3) 0.059(3) Uani 1 1 d . . .
H6 H 1.0149 -0.1686 0.1422 0.088 Uiso 1 1 calc R . .
O7 O 0.8902(14) 0.3069(11) 0.3012(3) 0.076(3) Uani 1 1 d . . .
H7A H 0.9590 0.2969 0.2818 0.115 Uiso 1 1 calc R . .
N1 N 0.7387(11) 0.2459(9) 0.1609(3) 0.038(2) Uani 1 1 d . . .
N2 N 1.0525(12) 0.3183(9) 0.0655(3) 0.037(2) Uani 1 1 d . . .
C1 C 0.6520(14) 0.2800(9) 0.1258(3) 0.035(3) Uani 1 1 d . . .
C2 C 0.7183(12) 0.1355(11) 0.1681(4) 0.038(3) Uani 1 1 d . . .
C3 C 0.6176(14) 0.0833(10) 0.1373(4) 0.039(3) Uani 1 1 d . . .
C4 C 0.5887(18) -0.0281(11) 0.1385(5) 0.052(3) Uani 1 1 d . . .
H4 H 0.5256 -0.0630 0.1173 0.063 Uiso 1 1 calc R . .
C5 C 0.6577(19) -0.0849(12) 0.1727(4) 0.055(3) Uani 1 1 d . . .
H5A H 0.6378 -0.1597 0.1750 0.067 Uiso 1 1 calc R . .
C6 C 0.7525(19) -0.0352(13) 0.2026(5) 0.061(4) Uani 1 1 d . . .
H6A H 0.8003 -0.0782 0.2242 0.073 Uiso 1 1 calc R . .
C7 C 0.7840(17) 0.0764(11) 0.2035(4) 0.046(3) Uani 1 1 d . . .
H7 H 0.8439 0.1098 0.2257 0.056 Uiso 1 1 calc R . .
C8 C 0.6679(14) 0.3901(10) 0.1128(3) 0.035(3) Uani 1 1 d . . .
C9 C 0.7851(15) 0.4515(11) 0.1384(4) 0.039(3) Uani 1 1 d . . .
C10 C 0.8079(13) 0.5589(11) 0.1283(3) 0.037(3) Uani 1 1 d . . .
H10 H 0.8914 0.5984 0.1425 0.045 Uiso 1 1 calc R . .
C11 C 0.7117(17) 0.6096(12) 0.0980(4) 0.050(4) Uani 1 1 d . . .
C12 C 0.5978(16) 0.5504(11) 0.0716(4) 0.045(3) Uani 1 1 d . . .
H12 H 0.5400 0.5839 0.0491 0.054 Uiso 1 1 calc R . .
C13 C 0.5767(16) 0.4431(11) 0.0806(3) 0.042(3) Uani 1 1 d . . .
H13 H 0.4983 0.4033 0.0647 0.051 Uiso 1 1 calc R . .
C14 C 1.1844(17) 0.2077(9) 0.2145(4) 0.039(3) Uani 1 1 d . . .
C15 C 1.273(2) 0.1521(16) 0.2518(5) 0.085(6) Uani 1 1 d . . .
H15A H 1.2545 0.1930 0.2778 0.128 Uiso 1 1 calc R . .
H15B H 1.3924 0.1485 0.2460 0.128 Uiso 1 1 calc R . .
H15C H 1.2295 0.0794 0.2552 0.128 Uiso 1 1 calc R . .
C16 C 1.2200(17) 0.4778(12) 0.1717(4) 0.048(3) Uani 1 1 d . . .
C17 C 1.3452(19) 0.5678(13) 0.1813(5) 0.068(4) Uani 1 1 d . . .
H17A H 1.2891 0.6261 0.1963 0.102 Uiso 1 1 calc R . .
H17B H 1.3914 0.5950 0.1547 0.102 Uiso 1 1 calc R . .
H17C H 1.4347 0.5395 0.1990 0.102 Uiso 1 1 calc R . .
C18 C 0.9653(14) 0.2405(11) 0.0460(3) 0.038(3) Uani 1 1 d . . .
C19 C 1.0370(15) 0.4199(10) 0.0452(4) 0.038(3) Uani 1 1 d . . .
C20 C 1.1158(17) 0.5142(11) 0.0557(4) 0.045(3) Uani 1 1 d . . .
H20 H 1.1858 0.5170 0.0798 0.054 Uiso 1 1 calc R . .
C21 C 1.092(2) 0.6081(12) 0.0301(5) 0.064(4) Uani 1 1 d . . .
H21 H 1.1482 0.6730 0.0365 0.077 Uiso 1 1 calc R . .
C22 C 0.983(2) 0.6015(14) -0.0048(5) 0.066(4) Uani 1 1 d . . .
H22 H 0.9650 0.6639 -0.0213 0.080 Uiso 1 1 calc R . .
C23 C 0.904(2) 0.5098(13) -0.0157(5) 0.063(4) Uani 1 1 d . . .
H23 H 0.8315 0.5080 -0.0394 0.075 Uiso 1 1 calc R . .
C24 C 0.9311(17) 0.4165(10) 0.0090(4) 0.041(3) Uani 1 1 d . . .
C25 C 0.9748(14) 0.1314(11) 0.0618(3) 0.035(3) Uani 1 1 d . . .
C26 C 0.9038(18) 0.0403(12) 0.0415(4) 0.051(3) Uani 1 1 d . . .
H26 H 0.8434 0.0482 0.0159 0.061 Uiso 1 1 calc R . .
C27 C 0.925(2) -0.0630(11) 0.0602(4) 0.050(3) Uani 1 1 d . . .
H27 H 0.8843 -0.1254 0.0465 0.060 Uiso 1 1 calc R . .
C28 C 1.0066(18) -0.0704(11) 0.0992(4) 0.044(3) Uani 1 1 d . . .
C29 C 1.0805(17) 0.0200(10) 0.1190(4) 0.045(3) Uani 1 1 d . . .
H29 H 1.1397 0.0111 0.1447 0.053 Uiso 1 1 calc R . .
C30 C 1.0665(13) 0.1241(11) 0.1006(3) 0.038(3) Uani 1 1 d . . .
C31 C 0.747(2) 0.3583(18) 0.2844(6) 0.089(6) Uani 1 1 d . . .
H31A H 0.6531 0.3477 0.3037 0.134 Uiso 1 1 calc R . .
H31B H 0.7200 0.3273 0.2567 0.134 Uiso 1 1 calc R . .
H31C H 0.7682 0.4351 0.2812 0.134 Uiso 1 1 calc 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
Pd1 C9 1.950(13) . ?
Pd1 N1 2.037(9) . ?
Pd1 O3 2.053(9) . ?
Pd1 O1 2.170(8) . ?
Pd1 Pd2 2.8618(13) . ?
Pd2 C30 1.936(13) . ?
Pd2 O2 2.033(9) . ?
Pd2 N2 2.046(10) . ?
Pd2 O4 2.130(9) . ?
S1 C1 1.719(12) . ?
S1 C3 1.740(12) . ?
S2 C24 1.728(13) . ?
S2 C18 1.735(11) . ?
O1 C14 1.235(14) . ?
O2 C14 1.268(14) . ?
O3 C16 1.225(15) . ?
O4 C16 1.252(15) . ?
O5 C11 1.364(17) . ?
O5 H5 0.8200 . ?
O6 C28 1.347(15) . ?
O6 H6 0.8200 . ?
O7 C31 1.40(2) . ?
O7 H7A 0.8200 . ?
N1 C1 1.352(14) . ?
N1 C2 1.377(16) . ?
N2 C18 1.322(15) . ?
N2 C19 1.398(16) . ?
C1 C8 1.411(16) . ?
C2 C3 1.395(17) . ?
C2 C7 1.412(17) . ?
C3 C4 1.382(18) . ?
C4 C5 1.378(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.34(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.39(2) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.390(16) . ?
C8 C9 1.433(16) . ?
C9 C10 1.361(18) . ?
C10 C11 1.357(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(18) . ?
C12 C13 1.351(18) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.514(18) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.510(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C25 1.422(18) . ?
C19 C20 1.350(17) . ?
C19 C24 1.401(17) . ?
C20 C21 1.408(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.33(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(18) . ?
C23 H23 0.9300 . ?
C25 C26 1.397(18) . ?
C25 C30 1.407(15) . ?
C26 C27 1.401(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(17) . ?
C29 C30 1.398(17) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C9 Pd1 N1 82.7(5) . . ?
C9 Pd1 O3 92.3(5) . . ?
N1 Pd1 O3 174.1(4) . . ?
C9 Pd1 O1 178.3(4) . . ?
N1 Pd1 O1 98.9(4) . . ?
O3 Pd1 O1 86.0(3) . . ?
C9 Pd1 Pd2 101.0(3) . . ?
N1 Pd1 Pd2 89.5(3) . . ?
O3 Pd1 Pd2 88.4(3) . . ?
O1 Pd1 Pd2 78.5(2) . . ?
C30 Pd2 O2 91.8(4) . . ?
C30 Pd2 N2 82.0(4) . . ?
O2 Pd2 N2 173.7(4) . . ?
C30 Pd2 O4 175.9(4) . . ?
O2 Pd2 O4 88.7(4) . . ?
N2 Pd2 O4 97.6(4) . . ?
C30 Pd2 Pd1 110.0(3) . . ?
O2 Pd2 Pd1 84.4(2) . . ?
N2 Pd2 Pd1 97.0(3) . . ?
O4 Pd2 Pd1 74.1(2) . . ?
C1 S1 C3 90.0(6) . . ?
C24 S2 C18 90.2(6) . . ?
C14 O1 Pd1 125.8(7) . . ?
C14 O2 Pd2 124.4(8) . . ?
C16 O3 Pd1 117.7(8) . . ?
C16 O4 Pd2 131.1(9) . . ?
C11 O5 H5 109.5 . . ?
C28 O6 H6 109.5 . . ?
C31 O7 H7A 109.5 . . ?
C1 N1 C2 111.8(9) . . ?
C1 N1 Pd1 110.3(8) . . ?
C2 N1 Pd1 135.3(8) . . ?
C18 N2 C19 112.8(10) . . ?
C18 N2 Pd2 110.7(8) . . ?
C19 N2 Pd2 136.0(8) . . ?
N1 C1 C8 118.6(11) . . ?
N1 C1 S1 113.9(8) . . ?
C8 C1 S1 127.3(9) . . ?
N1 C2 C3 114.0(10) . . ?
N1 C2 C7 125.7(12) . . ?
C3 C2 C7 120.3(12) . . ?
C4 C3 C2 121.8(12) . . ?
C4 C3 S1 127.9(10) . . ?
C2 C3 S1 110.2(9) . . ?
C5 C4 C3 116.9(13) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C6 C5 C4 121.6(13) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 124.1(13) . . ?
C5 C6 H6A 117.9 . . ?
C7 C6 H6A 117.9 . . ?
C6 C7 C2 115.0(13) . . ?
C6 C7 H7 122.5 . . ?
C2 C7 H7 122.5 . . ?
C13 C8 C1 127.1(11) . . ?
C13 C8 C9 119.2(12) . . ?
C1 C8 C9 113.6(10) . . ?
C10 C9 C8 117.6(11) . . ?
C10 C9 Pd1 129.0(9) . . ?
C8 C9 Pd1 112.9(9) . . ?
C11 C10 C9 121.7(12) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 O5 124.3(13) . . ?
C10 C11 C12 121.4(13) . . ?
O5 C11 C12 113.9(12) . . ?
C13 C12 C11 117.2(12) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C8 122.4(12) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
O1 C14 O2 126.5(10) . . ?
O1 C14 C15 116.4(11) . . ?
O2 C14 C15 117.1(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O4 127.8(13) . . ?
O3 C16 C17 116.6(12) . . ?
O4 C16 C17 115.4(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C25 119.3(10) . . ?
N2 C18 S2 113.7(9) . . ?
C25 C18 S2 127.1(9) . . ?
C20 C19 N2 127.6(12) . . ?
C20 C19 C24 119.6(12) . . ?
N2 C19 C24 112.7(11) . . ?
C19 C20 C21 120.0(13) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 118.3(14) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 122.8(15) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 118.6(15) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C19 120.6(13) . . ?
C23 C24 S2 128.8(11) . . ?
C19 C24 S2 110.6(9) . . ?
C26 C25 C30 122.7(12) . . ?
C26 C25 C18 124.8(11) . . ?
C30 C25 C18 112.4(11) . . ?
C25 C26 C27 119.0(12) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 118.6(12) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
O6 C28 C27 115.5(12) . . ?
O6 C28 C29 122.2(11) . . ?
C27 C28 C29 122.2(13) . . ?
C28 C29 C30 120.7(12) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 116.5(12) . . ?
C29 C30 Pd2 128.5(8) . . ?
C25 C30 Pd2 114.9(10) . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C9 Pd1 Pd2 C30 -91.7(5) . . . . ?
N1 Pd1 Pd2 C30 -9.2(4) . . . . ?
O3 Pd1 Pd2 C30 176.3(4) . . . . ?
O1 Pd1 Pd2 C30 90.0(4) . . . . ?
C9 Pd1 Pd2 O2 178.4(5) . . . . ?
N1 Pd1 Pd2 O2 -99.1(4) . . . . ?
O3 Pd1 Pd2 O2 86.4(4) . . . . ?
O1 Pd1 Pd2 O2 0.1(3) . . . . ?
C9 Pd1 Pd2 N2 -7.7(5) . . . . ?
N1 Pd1 Pd2 N2 74.8(4) . . . . ?
O3 Pd1 Pd2 N2 -99.7(4) . . . . ?
O1 Pd1 Pd2 N2 174.0(4) . . . . ?
C9 Pd1 Pd2 O4 88.2(5) . . . . ?
N1 Pd1 Pd2 O4 170.7(4) . . . . ?
O3 Pd1 Pd2 O4 -3.8(4) . . . . ?
O1 Pd1 Pd2 O4 -90.1(4) . . . . ?
C9 Pd1 O1 C14 -72(14) . . . . ?
N1 Pd1 O1 C14 90.7(10) . . . . ?
O3 Pd1 O1 C14 -86.1(9) . . . . ?
Pd2 Pd1 O1 C14 3.1(9) . . . . ?
C30 Pd2 O2 C14 -113.2(10) . . . . ?
N2 Pd2 O2 C14 -106(3) . . . . ?
O4 Pd2 O2 C14 70.9(10) . . . . ?
Pd1 Pd2 O2 C14 -3.3(9) . . . . ?
C9 Pd1 O3 C16 -100.1(11) . . . . ?
N1 Pd1 O3 C16 -68(4) . . . . ?
O1 Pd1 O3 C16 79.5(10) . . . . ?
Pd2 Pd1 O3 C16 0.9(10) . . . . ?
C30 Pd2 O4 C16 -172(6) . . . . ?
O2 Pd2 O4 C16 -75.2(13) . . . . ?
N2 Pd2 O4 C16 104.5(13) . . . . ?
Pd1 Pd2 O4 C16 9.4(12) . . . . ?
C9 Pd1 N1 C1 12.4(8) . . . . ?
O3 Pd1 N1 C1 -20(4) . . . . ?
O1 Pd1 N1 C1 -167.1(7) . . . . ?
Pd2 Pd1 N1 C1 -88.8(7) . . . . ?
C9 Pd1 N1 C2 172.0(11) . . . . ?
O3 Pd1 N1 C2 139(4) . . . . ?
O1 Pd1 N1 C2 -7.5(11) . . . . ?
Pd2 Pd1 N1 C2 70.8(11) . . . . ?
C30 Pd2 N2 C18 7.2(8) . . . . ?
O2 Pd2 N2 C18 0(4) . . . . ?
O4 Pd2 N2 C18 -176.8(7) . . . . ?
Pd1 Pd2 N2 C18 -102.0(7) . . . . ?
C30 Pd2 N2 C19 178.3(11) . . . . ?
O2 Pd2 N2 C19 172(3) . . . . ?
O4 Pd2 N2 C19 -5.8(11) . . . . ?
Pd1 Pd2 N2 C19 69.0(10) . . . . ?
C2 N1 C1 C8 -176.5(9) . . . . ?
Pd1 N1 C1 C8 -11.8(12) . . . . ?
C2 N1 C1 S1 -1.2(12) . . . . ?
Pd1 N1 C1 S1 163.5(5) . . . . ?
C3 S1 C1 N1 0.4(8) . . . . ?
C3 S1 C1 C8 175.2(10) . . . . ?
C1 N1 C2 C3 1.5(13) . . . . ?
Pd1 N1 C2 C3 -157.8(8) . . . . ?
C1 N1 C2 C7 -176.0(11) . . . . ?
Pd1 N1 C2 C7 24.6(18) . . . . ?
N1 C2 C3 C4 177.6(11) . . . . ?
C7 C2 C3 C4 -4.7(17) . . . . ?
N1 C2 C3 S1 -1.2(12) . . . . ?
C7 C2 C3 S1 176.5(9) . . . . ?
C1 S1 C3 C4 -178.2(12) . . . . ?
C1 S1 C3 C2 0.5(8) . . . . ?
C2 C3 C4 C5 2.9(19) . . . . ?
S1 C3 C4 C5 -178.6(10) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 C6 C7 C2 -5(2) . . . . ?
N1 C2 C7 C6 -177.3(12) . . . . ?
C3 C2 C7 C6 5.2(17) . . . . ?
N1 C1 C8 C13 -172.8(11) . . . . ?
S1 C1 C8 C13 12.5(17) . . . . ?
N1 C1 C8 C9 3.1(14) . . . . ?
S1 C1 C8 C9 -171.5(8) . . . . ?
C13 C8 C9 C10 -3.4(16) . . . . ?
C1 C8 C9 C10 -179.7(10) . . . . ?
C13 C8 C9 Pd1 -175.9(8) . . . . ?
C1 C8 C9 Pd1 7.8(12) . . . . ?
N1 Pd1 C9 C10 177.6(11) . . . . ?
O3 Pd1 C9 C10 -5.6(11) . . . . ?
O1 Pd1 C9 C10 -20(14) . . . . ?
Pd2 Pd1 C9 C10 -94.4(10) . . . . ?
N1 Pd1 C9 C8 -11.0(8) . . . . ?
O3 Pd1 C9 C8 165.8(8) . . . . ?
O1 Pd1 C9 C8 152(13) . . . . ?
Pd2 Pd1 C9 C8 77.1(8) . . . . ?
C8 C9 C10 C11 6.5(17) . . . . ?
Pd1 C9 C10 C11 177.6(9) . . . . ?
C9 C10 C11 O5 179.0(12) . . . . ?
C9 C10 C11 C12 -8.1(18) . . . . ?
C10 C11 C12 C13 6.2(18) . . . . ?
O5 C11 C12 C13 179.8(12) . . . . ?
C11 C12 C13 C8 -3.3(18) . . . . ?
C1 C8 C13 C12 177.7(11) . . . . ?
C9 C8 C13 C12 2.0(18) . . . . ?
Pd1 O1 C14 O2 -7.0(18) . . . . ?
Pd1 O1 C14 C15 176.1(11) . . . . ?
Pd2 O2 C14 O1 7.1(18) . . . . ?
Pd2 O2 C14 C15 -176.1(11) . . . . ?
Pd1 O3 C16 O4 6(2) . . . . ?
Pd1 O3 C16 C17 -179.3(10) . . . . ?
Pd2 O4 C16 O3 -13(2) . . . . ?
Pd2 O4 C16 C17 172.2(10) . . . . ?
C19 N2 C18 C25 177.2(10) . . . . ?
Pd2 N2 C18 C25 -9.5(12) . . . . ?
C19 N2 C18 S2 -1.9(12) . . . . ?
Pd2 N2 C18 S2 171.4(5) . . . . ?
C24 S2 C18 N2 2.0(9) . . . . ?
C24 S2 C18 C25 -177.0(11) . . . . ?
C18 N2 C19 C20 -176.5(11) . . . . ?
Pd2 N2 C19 C20 12.6(18) . . . . ?
C18 N2 C19 C24 0.7(14) . . . . ?
Pd2 N2 C19 C24 -170.3(8) . . . . ?
N2 C19 C20 C21 176.5(12) . . . . ?
C24 C19 C20 C21 -0.4(19) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C22 C23 C24 S2 -177.9(12) . . . . ?
C20 C19 C24 C23 -1.2(19) . . . . ?
N2 C19 C24 C23 -178.6(11) . . . . ?
C20 C19 C24 S2 178.2(9) . . . . ?
N2 C19 C24 S2 0.8(13) . . . . ?
C18 S2 C24 C23 177.9(13) . . . . ?
C18 S2 C24 C19 -1.5(9) . . . . ?
N2 C18 C25 C26 -172.9(11) . . . . ?
S2 C18 C25 C26 6.0(17) . . . . ?
N2 C18 C25 C30 6.5(14) . . . . ?
S2 C18 C25 C30 -174.6(8) . . . . ?
C30 C25 C26 C27 -0.4(19) . . . . ?
C18 C25 C26 C27 178.9(12) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 O6 178.6(12) . . . . ?
C26 C27 C28 C29 -5(2) . . . . ?
O6 C28 C29 C30 179.3(12) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C25 0.1(17) . . . . ?
C28 C29 C30 Pd2 178.8(10) . . . . ?
C26 C25 C30 C29 -1.5(16) . . . . ?
C18 C25 C30 C29 179.1(10) . . . . ?
C26 C25 C30 Pd2 179.7(10) . . . . ?
C18 C25 C30 Pd2 0.3(12) . . . . ?
O2 Pd2 C30 C29 -3.4(11) . . . . ?
N2 Pd2 C30 C29 177.3(11) . . . . ?
O4 Pd2 C30 C29 93(6) . . . . ?
Pd1 Pd2 C30 C29 -88.2(11) . . . . ?
O2 Pd2 C30 C25 175.3(8) . . . . ?
N2 Pd2 C30 C25 -4.0(8) . . . . ?
O4 Pd2 C30 C25 -88(6) . . . . ?
Pd1 Pd2 C30 C25 90.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.128
