# 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 2022

####################################################################### 
# 
# 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_JPL-221
_database_code_depnum_ccdc_archive 'CCDC 2089989'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev University
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-01-10 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         'C40 H40 N8 O4 Pd2 S2'
_chemical_formula_sum            'C40 H40 N8 O4 Pd2 S2'
_chemical_formula_weight         973.72

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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   23.4333(5)
_cell_length_b                   11.7042(3)
_cell_length_c                   14.6428(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4016.05(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4870
_cell_measurement_theta_min      3.7360

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10019
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.193
_diffrn_reflns_theta_max         71.394
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3852
_reflns_number_gt                3462
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_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)+(0.0484P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3852
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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 0.49514(2) 0.52619(2) 0.15290(2) 0.01393(10) Uani 1 1 d . . . . .
S1 S 0.41027(3) 0.61750(6) 0.17988(5) 0.02190(16) Uani 1 1 d . . . . .
O1 O 0.78903(9) 0.54050(17) 0.05054(17) 0.0289(5) Uani 1 1 d . . . . .
O2 O 0.32658(9) 0.21490(18) 0.16932(16) 0.0292(5) Uani 1 1 d . . . . .
N1 N 0.56346(9) 0.42009(19) 0.12009(15) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.55479(10) 0.3123(2) 0.12392(17) 0.0210(5) Uani 1 1 d . . . . .
N3 N 0.53930(10) 0.6869(2) 0.16451(16) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.38654(12) 0.8024(2) 0.2734(2) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.62136(12) 0.4515(2) 0.10420(18) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.63187(12) 0.5490(2) 0.0535(2) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.601471 0.593001 0.032851 0.027 Uiso 1 1 calc R U . . .
C3 C 0.68753(12) 0.5818(2) 0.0332(2) 0.0235(6) Uani 1 1 d . . . . .
H3 H 0.694418 0.646684 -0.001689 0.028 Uiso 1 1 calc R U . . .
C4 C 0.73282(12) 0.5163(2) 0.0657(2) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.72221(12) 0.4184(2) 0.1179(2) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.752549 0.375278 0.140108 0.028 Uiso 1 1 calc R U . . .
C6 C 0.66684(12) 0.3856(2) 0.1366(2) 0.0223(6) Uani 1 1 d . . . . .
H6 H 0.659806 0.319883 0.170490 0.027 Uiso 1 1 calc R U . . .
C7 C 0.45724(12) 0.3762(2) 0.14687(17) 0.0171(5) Uani 1 1 d . . . . .
C8 C 0.40064(12) 0.3459(2) 0.15714(18) 0.0196(6) Uani 1 1 d . . . . .
H8 H 0.373099 0.402785 0.162247 0.024 Uiso 1 1 calc R U . . .
C9 C 0.38399(12) 0.2308(3) 0.15999(19) 0.0214(6) Uani 1 1 d . . . . .
C10 C 0.42423(14) 0.1435(3) 0.15489(19) 0.0252(6) Uani 1 1 d . . . . .
H10 H 0.413029 0.067518 0.159346 0.030 Uiso 1 1 calc R U . . .
C11 C 0.48101(13) 0.1715(3) 0.1431(2) 0.0240(6) Uani 1 1 d . . . . .
H11 H 0.508301 0.114050 0.138559 0.029 Uiso 1 1 calc R U . . .
C12 C 0.49747(11) 0.2866(3) 0.1381(2) 0.0192(6) Uani 1 1 d . . . . .
C13 C 0.80244(13) 0.6349(2) -0.0079(2) 0.0266(6) Uani 1 1 d . . . . .
H13A H 0.788153 0.705532 0.018094 0.032 Uiso 1 1 calc R U . . .
H13B H 0.785192 0.624256 -0.067512 0.032 Uiso 1 1 calc R U . . .
C14 C 0.86626(13) 0.6391(3) -0.0161(3) 0.0344(7) Uani 1 1 d . . . . .
H14A H 0.876951 0.700505 -0.056053 0.052 Uiso 1 1 calc R U . . .
H14B H 0.879908 0.568094 -0.040623 0.052 Uiso 1 1 calc R U . . .
H14C H 0.882741 0.651365 0.043111 0.052 Uiso 1 1 calc R U . . .
C15 C 0.30508(15) 0.1014(3) 0.1781(3) 0.0401(8) Uani 1 1 d . . . . .
H15A H 0.319555 0.066392 0.233477 0.048 Uiso 1 1 calc R U . . .
H15B H 0.317003 0.055388 0.126400 0.048 Uiso 1 1 calc R U . . .
C16 C 0.24101(14) 0.1088(3) 0.1815(3) 0.0417(9) Uani 1 1 d . . . . .
H16A H 0.226966 0.137872 0.124469 0.063 Uiso 1 1 calc R U . . .
H16B H 0.229782 0.159108 0.230080 0.063 Uiso 1 1 calc R U . . .
H16C H 0.225393 0.034155 0.192166 0.063 Uiso 1 1 calc R U . . .
C17 C 0.53007(13) 0.7656(2) 0.0997(2) 0.0256(6) Uani 1 1 d . . . . .
H17 H 0.501106 0.753708 0.057375 0.031 Uiso 1 1 calc R U . . .
C18 C 0.56225(16) 0.8634(3) 0.0943(2) 0.0364(8) Uani 1 1 d . . . . .
H18 H 0.555496 0.918689 0.049959 0.044 Uiso 1 1 calc R U . . .
C19 C 0.42093(12) 0.7099(2) 0.2709(2) 0.0200(5) Uani 1 1 d . . . . .
C20 C 0.39470(17) 0.8752(3) 0.3417(2) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.370203 0.937339 0.346776 0.047 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 C7 1.970(3) . ?
Pd1 N1 2.082(2) . ?
Pd1 N3 2.154(2) . ?
Pd1 S1 2.2920(7) . ?
Pd1 Pd1 2.8527(4) 4_655 ?
S1 C19 1.735(3) . ?
O1 C4 1.366(3) . ?
O1 C13 1.432(3) . ?
O2 C9 1.365(3) . ?
O2 C15 1.426(4) . ?
N1 N2 1.280(3) . ?
N1 C1 1.425(3) . ?
N2 C12 1.392(3) . ?
N3 C17 1.340(4) . ?
N3 C19 1.355(4) 4_655 ?
N4 C20 1.327(5) . ?
N4 C19 1.350(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.381(4) . ?
C7 C12 1.416(4) . ?
C8 C9 1.404(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.501(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C20 1.384(5) 4_655 ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?

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 Pd1 N1 78.74(10) . . ?
C7 Pd1 N3 177.22(10) . . ?
N1 Pd1 N3 99.77(9) . . ?
C7 Pd1 S1 91.84(8) . . ?
N1 Pd1 S1 170.05(6) . . ?
N3 Pd1 S1 89.78(6) . . ?
C7 Pd1 Pd1 94.63(7) . 4_655 ?
N1 Pd1 Pd1 99.71(6) . 4_655 ?
N3 Pd1 Pd1 83.28(6) . 4_655 ?
S1 Pd1 Pd1 84.11(2) . 4_655 ?
C19 S1 Pd1 107.36(9) . . ?
C4 O1 C13 118.0(2) . . ?
C9 O2 C15 118.9(2) . . ?
N2 N1 C1 114.4(2) . . ?
N2 N1 Pd1 117.14(18) . . ?
C1 N1 Pd1 128.03(18) . . ?
N1 N2 C12 111.9(2) . . ?
C17 N3 C19 117.9(2) . 4_655 ?
C17 N3 Pd1 117.85(19) . . ?
C19 N3 Pd1 124.02(19) 4_655 . ?
C20 N4 C19 116.7(3) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 N1 118.0(2) . . ?
C6 C1 N1 121.9(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O1 C4 C3 124.4(3) . . ?
O1 C4 C5 115.5(2) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 Pd1 131.1(2) . . ?
C12 C7 Pd1 111.3(2) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
O2 C9 C10 125.0(3) . . ?
O2 C9 C8 114.1(3) . . ?
C10 C9 C8 121.0(3) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 118.7(3) . . ?
N2 C12 C7 119.8(3) . . ?
C11 C12 C7 121.5(3) . . ?
O1 C13 C14 107.0(2) . . ?
O1 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
O1 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 107.6(3) . . ?
O2 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
O2 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 121.7(3) . . ?
N3 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C20 116.3(3) . 4_655 ?
C17 C18 H18 121.8 . . ?
C20 C18 H18 121.8 4_655 . ?
N4 C19 N3 123.4(3) . 4_655 ?
N4 C19 S1 115.8(2) . . ?
N3 C19 S1 120.7(2) 4_655 . ?
N4 C20 C18 123.5(3) . 4_655 ?
N4 C20 H20 118.3 . . ?
C18 C20 H20 118.3 4_655 . ?

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
C1 N1 N2 C12 -179.0(2) . . . . ?
Pd1 N1 N2 C12 8.1(3) . . . . ?
N2 N1 C1 C2 146.6(3) . . . . ?
Pd1 N1 C1 C2 -41.5(3) . . . . ?
N2 N1 C1 C6 -32.0(4) . . . . ?
Pd1 N1 C1 C6 139.9(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C13 O1 C4 C3 -4.5(4) . . . . ?
C13 O1 C4 C5 175.6(3) . . . . ?
C2 C3 C4 O1 -179.6(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
O1 C4 C5 C6 -179.4(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
N1 C1 C6 C5 178.8(3) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
Pd1 C7 C8 C9 -172.8(2) . . . . ?
C15 O2 C9 C10 2.5(5) . . . . ?
C15 O2 C9 C8 -176.6(3) . . . . ?
C7 C8 C9 O2 -179.3(2) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
O2 C9 C10 C11 178.4(3) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
N1 N2 C12 C11 179.5(3) . . . . ?
N1 N2 C12 C7 -0.4(4) . . . . ?
C10 C11 C12 N2 -178.4(3) . . . . ?
C10 C11 C12 C7 1.5(5) . . . . ?
C8 C7 C12 N2 177.5(3) . . . . ?
Pd1 C7 C12 N2 -7.6(3) . . . . ?
C8 C7 C12 C11 -2.4(4) . . . . ?
Pd1 C7 C12 C11 172.5(2) . . . . ?
C4 O1 C13 C14 -177.5(3) . . . . ?
C9 O2 C15 C16 -176.7(3) . . . . ?
C19 N3 C17 C18 4.5(4) 4_655 . . . ?
Pd1 N3 C17 C18 -170.5(2) . . . . ?
N3 C17 C18 C20 1.1(5) . . . 4_655 ?
C20 N4 C19 N3 2.7(5) . . . 4_655 ?
C20 N4 C19 S1 -178.9(3) . . . . ?
Pd1 S1 C19 N4 153.1(2) . . . . ?
Pd1 S1 C19 N3 -28.4(2) . . . 4_655 ?
C19 N4 C20 C18 3.4(5) . . . 4_655 ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2089988'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev University
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-01-10 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         'C42 H42 N6 O4 Pd2 S2'
_chemical_formula_sum            'C42 H42 N6 O4 Pd2 S2'
_chemical_formula_weight         971.73

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   23.367(6)
_cell_length_b                   11.818(3)
_cell_length_c                   14.969(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4133.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6194
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            17542
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             4671
_reflns_number_gt                3074
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2893
_refine_ls_wR_factor_gt          0.2274
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.5018(3) 0.7099(7) 0.3627(5) 0.0436(17) Uani 1 1 d . . . . .
C2 C 0.5430(3) 0.6227(6) 0.3503(4) 0.0359(14) Uani 1 1 d . . . . .
C3 C 0.5993(3) 0.6542(6) 0.3387(4) 0.0409(15) Uani 1 1 d . . . . .
H3 H 0.627424 0.599163 0.332021 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6143(3) 0.7683(6) 0.3368(4) 0.0472(17) Uani 1 1 d . . . . .
C5 C 0.6924(4) 0.9003(8) 0.3234(8) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.682070 0.939490 0.377972 0.091 Uiso 1 1 calc R U . . .
H5B H 0.676042 0.940708 0.273153 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7567(4) 0.8937(10) 0.3143(8) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.772312 0.853319 0.364383 0.128 Uiso 1 1 calc R U . . .
H6B H 0.772348 0.968778 0.312817 0.128 Uiso 1 1 calc R U . . .
H6C H 0.766321 0.854789 0.260083 0.128 Uiso 1 1 calc R U . . .
C7 C 0.5738(3) 0.8538(7) 0.3443(5) 0.0520(18) Uani 1 1 d . . . . .
H7 H 0.584599 0.929456 0.340544 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5174(3) 0.8243(6) 0.3575(5) 0.0480(17) Uani 1 1 d . . . . .
H8 H 0.489634 0.880294 0.363062 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3792(3) 0.5443(6) 0.3979(4) 0.0425(15) Uani 1 1 d . . . . .
C10 C 0.3690(3) 0.4490(7) 0.4492(5) 0.0463(16) Uani 1 1 d . . . . .
H10 H 0.399817 0.407075 0.470533 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3138(3) 0.4150(7) 0.4694(5) 0.0514(18) Uani 1 1 d . . . . .
H11 H 0.307240 0.350112 0.503040 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2680(3) 0.4801(6) 0.4382(5) 0.0428(16) Uani 1 1 d . . . . .
C13 C 0.1981(4) 0.3606(7) 0.5096(5) 0.0570(19) Uani 1 1 d . . . . .
H13A H 0.215093 0.369551 0.568329 0.068 Uiso 1 1 calc R U . . .
H13B H 0.213075 0.291904 0.482932 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1345(4) 0.3539(8) 0.5171(6) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.124276 0.293225 0.556684 0.100 Uiso 1 1 calc R U . . .
H14B H 0.118304 0.340100 0.459160 0.100 Uiso 1 1 calc R U . . .
H14C H 0.119948 0.423959 0.540264 0.100 Uiso 1 1 calc R U . . .
C15 C 0.2783(3) 0.5770(6) 0.3877(5) 0.0482(17) Uani 1 1 d . . . . .
H15 H 0.247498 0.619854 0.367539 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3332(3) 0.6106(6) 0.3671(5) 0.0462(16) Uani 1 1 d . . . . .
H16 H 0.339712 0.675532 0.333509 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4720(3) 0.2375(7) 0.4010(5) 0.0503(17) Uani 1 1 d . . . . .
H17 H 0.500565 0.252606 0.442492 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4418(4) 0.1398(7) 0.4086(5) 0.064(2) Uani 1 1 d . . . . .
H18 H 0.449903 0.089249 0.454557 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3983(5) 0.1155(8) 0.3470(6) 0.072(3) Uani 1 1 d . . . . .
H19 H 0.376536 0.049843 0.351516 0.087 Uiso 1 1 calc R U . . .
C20 C 0.3892(4) 0.1926(7) 0.2795(6) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.360599 0.179368 0.237574 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4226(3) 0.2910(6) 0.2735(5) 0.0413(14) Uani 1 1 d . . . . .
N1 N 0.4364(2) 0.5766(5) 0.3813(4) 0.0391(12) Uani 1 1 d . . . . .
N2 N 0.4446(2) 0.6833(5) 0.3777(4) 0.0434(13) Uani 1 1 d . . . . .
N3 N 0.4622(3) 0.3121(5) 0.3367(3) 0.0417(13) Uani 1 1 d . . . . .
O1 O 0.6719(2) 0.7863(5) 0.3255(4) 0.0598(14) Uani 1 1 d . . . . .
O2 O 0.2114(2) 0.4558(5) 0.4549(4) 0.0580(14) Uani 1 1 d . . . . .
S1 S 0.59065(7) 0.38592(16) 0.31291(12) 0.0458(5) Uani 1 1 d . . . . .
Pd1 Pd 0.50545(2) 0.47304(4) 0.34569(3) 0.0340(3) 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
C1 N2 1.391(8) . ?
C1 C8 1.403(11) . ?
C1 C2 1.423(10) . ?
C2 C3 1.379(9) . ?
C2 Pd1 1.975(7) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9300 . ?
C4 O1 1.374(9) . ?
C4 C7 1.388(11) . ?
C5 O1 1.430(10) . ?
C5 C6 1.510(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.379(10) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.384(10) . ?
C9 C16 1.407(10) . ?
C9 N1 1.414(8) . ?
C10 C11 1.386(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(10) . ?
C11 H11 0.9300 . ?
C12 O2 1.376(8) . ?
C12 C15 1.394(11) . ?
C13 O2 1.426(9) . ?
C13 C14 1.493(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N3 1.325(9) . ?
C17 C18 1.358(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(10) . ?
C20 H20 0.9300 . ?
C21 N3 1.347(8) . ?
C21 S1 1.741(7) 3_655 ?
N1 N2 1.277(8) . ?
N1 Pd1 2.093(5) . ?
N3 Pd1 2.157(6) . ?
S1 Pd1 2.2944(19) . ?
Pd1 Pd1 2.8761(12) 3_655 ?

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
N2 C1 C8 118.5(7) . . ?
N2 C1 C2 120.5(7) . . ?
C8 C1 C2 121.0(7) . . ?
C3 C2 C1 117.8(7) . . ?
C3 C2 Pd1 131.4(5) . . ?
C1 C2 Pd1 110.6(5) . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O1 C4 C7 124.3(7) . . ?
O1 C4 C3 113.5(7) . . ?
C7 C4 C3 122.2(8) . . ?
O1 C5 C6 106.7(8) . . ?
O1 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 118.6(7) . . ?
C8 C7 H7 120.7 . . ?
C4 C7 H7 120.7 . . ?
C7 C8 C1 120.1(7) . . ?
C7 C8 H8 120.0 . . ?
C1 C8 H8 120.0 . . ?
C10 C9 C16 120.3(7) . . ?
C10 C9 N1 118.6(6) . . ?
C16 C9 N1 121.0(6) . . ?
C9 C10 C11 121.1(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C15 115.8(6) . . ?
O2 C12 C11 124.1(7) . . ?
C15 C12 C11 120.1(6) . . ?
O2 C13 C14 107.6(7) . . ?
O2 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O2 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C12 C15 H15 119.4 . . ?
C15 C16 C9 118.5(7) . . ?
C15 C16 H16 120.8 . . ?
C9 C16 H16 120.8 . . ?
N3 C17 C18 122.6(7) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 117.3(8) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C19 C20 C21 120.6(8) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N3 C21 C20 119.4(7) . . ?
N3 C21 S1 121.6(5) . 3_655 ?
C20 C21 S1 118.9(6) . 3_655 ?
N2 N1 C9 114.5(6) . . ?
N2 N1 Pd1 116.9(4) . . ?
C9 N1 Pd1 128.1(5) . . ?
N1 N2 C1 111.9(6) . . ?
C17 N3 C21 120.3(7) . . ?
C17 N3 Pd1 117.5(5) . . ?
C21 N3 Pd1 122.0(5) . . ?
C4 O1 C5 118.5(7) . . ?
C12 O2 C13 118.5(6) . . ?
C21 S1 Pd1 107.1(2) 3_655 . ?
C2 Pd1 N1 79.0(2) . . ?
C2 Pd1 N3 177.8(2) . . ?
N1 Pd1 N3 99.8(2) . . ?
C2 Pd1 S1 91.4(2) . . ?
N1 Pd1 S1 170.14(16) . . ?
N3 Pd1 S1 89.84(18) . . ?
C2 Pd1 Pd1 94.24(16) . 3_655 ?
N1 Pd1 Pd1 100.68(15) . 3_655 ?
N3 Pd1 Pd1 84.05(13) . 3_655 ?
S1 Pd1 Pd1 82.18(5) . 3_655 ?

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
N2 C1 C2 C3 -177.9(6) . . . . ?
C8 C1 C2 C3 4.0(10) . . . . ?
N2 C1 C2 Pd1 5.7(8) . . . . ?
C8 C1 C2 Pd1 -172.4(6) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
Pd1 C2 C3 C4 173.8(5) . . . . ?
C2 C3 C4 O1 179.5(6) . . . . ?
C2 C3 C4 C7 -1.5(10) . . . . ?
O1 C4 C7 C8 -178.6(7) . . . . ?
C3 C4 C7 C8 2.6(11) . . . . ?
C4 C7 C8 C1 -0.3(11) . . . . ?
N2 C1 C8 C7 178.8(7) . . . . ?
C2 C1 C8 C7 -3.0(12) . . . . ?
C16 C9 C10 C11 1.7(11) . . . . ?
N1 C9 C10 C11 178.5(6) . . . . ?
C9 C10 C11 C12 -1.2(11) . . . . ?
C10 C11 C12 O2 -179.1(7) . . . . ?
C10 C11 C12 C15 0.2(12) . . . . ?
O2 C12 C15 C16 179.6(7) . . . . ?
C11 C12 C15 C16 0.3(13) . . . . ?
C12 C15 C16 C9 0.3(12) . . . . ?
C10 C9 C16 C15 -1.3(11) . . . . ?
N1 C9 C16 C15 -177.9(6) . . . . ?
N3 C17 C18 C19 -0.2(14) . . . . ?
C17 C18 C19 C20 1.3(15) . . . . ?
C18 C19 C20 C21 0.2(15) . . . . ?
C19 C20 C21 N3 -2.9(13) . . . . ?
C19 C20 C21 S1 -179.9(7) . . . 3_655 ?
C10 C9 N1 N2 -145.0(7) . . . . ?
C16 C9 N1 N2 31.7(9) . . . . ?
C10 C9 N1 Pd1 43.9(9) . . . . ?
C16 C9 N1 Pd1 -139.4(6) . . . . ?
C9 N1 N2 C1 179.0(6) . . . . ?
Pd1 N1 N2 C1 -8.8(7) . . . . ?
C8 C1 N2 N1 -179.7(7) . . . . ?
C2 C1 N2 N1 2.2(9) . . . . ?
C18 C17 N3 C21 -2.5(12) . . . . ?
C18 C17 N3 Pd1 171.3(7) . . . . ?
C20 C21 N3 C17 4.0(11) . . . . ?
S1 C21 N3 C17 -179.0(6) 3_655 . . . ?
C20 C21 N3 Pd1 -169.5(6) . . . . ?
S1 C21 N3 Pd1 7.5(8) 3_655 . . . ?
C7 C4 O1 C5 1.7(11) . . . . ?
C3 C4 O1 C5 -179.4(7) . . . . ?
C6 C5 O1 C4 177.6(7) . . . . ?
C15 C12 O2 C13 -177.2(7) . . . . ?
C11 C12 O2 C13 2.1(11) . . . . ?
C14 C13 O2 C12 179.8(7) . . . . ?

_refine_diff_density_max         1.843
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.258

# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.948 Why?
RESPONSE: due to poor crystal quality.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1 1.65 eA-3
RESPONSE: Probably due to series termination error. 
;
# end Validation Reply Form


####################################################################### 
# 
# 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_GTSL1
_database_code_depnum_ccdc_archive 'CCDC 2090070'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev University
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-01-10 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         'C10 H8 Hg N2 S2'
_chemical_formula_sum            'C10 H8 Hg N2 S2'
_chemical_formula_weight         420.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3890 9.2270 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.0093(4)
_cell_length_b                   4.08090(10)
_cell_length_c                   11.0604(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.1040(10)
_cell_angle_gamma                90
_cell_volume                     554.24(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3815
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      21.32

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    14.226
_shelx_estimated_absorpt_T_min   0.131
_shelx_estimated_absorpt_T_max   0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_T_max  0.073
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3533
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             1444
_reflns_number_gt                1444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_max     0.746
_reflns_Friedel_fraction_full    0.861

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+0.6488P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.503(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1444
_refine_ls_number_parameters     58
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_restrained_S_all      0.717
_refine_ls_shift/su_max          0.000
_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
C1 C -0.1873(3) -0.5695(12) -0.2420(5) 0.0329(18) Uani 1 1 d G . . . .
C2 C -0.2648(4) -0.3899(14) -0.3657(5) 0.0384(14) Uani 1 1 d G . . . .
H2 H -0.251357 -0.326609 -0.434641 0.046 Uiso 1 1 calc R U . . .
C3 C -0.3624(4) -0.3051(15) -0.3865(6) 0.0489(18) Uani 1 1 d G . . . .
H3 H -0.414269 -0.184946 -0.469285 0.059 Uiso 1 1 calc R U . . .
C4 C -0.3825(4) -0.3997(16) -0.2835(7) 0.0485(19) Uani 1 1 d G . . . .
H4 H -0.447786 -0.342913 -0.297411 0.058 Uiso 1 1 calc R U . . .
C5 C -0.3050(4) -0.5792(15) -0.1598(6) 0.047(3) Uani 1 1 d G . . . .
H5 H -0.318392 -0.642545 -0.090891 0.056 Uiso 1 1 calc R U . . .
N1 N -0.2073(3) -0.6641(13) -0.1390(4) 0.0390(13) Uani 1 1 d G . . . .
S1 S -0.06592(16) -0.3251(5) -0.2112(2) 0.0382(4) Uani 1 1 d . . . . .
Hg1 Hg 0.000000 0.00000(2) 0.000000 0.03516(10) Uani 1 2 d S T P . .


_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
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C1 S1 1.927(5) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N1 1.3900 . ?
C5 H5 0.9300 . ?
S1 Hg1 2.3533(19) . ?

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
C2 C1 N1 120.0 . . ?
C2 C1 S1 94.1(3) . . ?
N1 C1 S1 128.8(3) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C5 N1 C1 120.0 . . ?
C1 S1 Hg1 106.39(15) . . ?
S1 Hg1 S1 111.37(11) . 2 ?

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
N1 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 -140.2(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
S1 C1 N1 C5 124.9(4) . . . . ?

_refine_diff_density_max         1.652
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_GTSL6
_database_code_depnum_ccdc_archive 'CCDC 2089990'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev University
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-01-10 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         'C16 H17 Cl N4 Pd S'
_chemical_formula_sum            'C16 H17 Cl N4 Pd S'
_chemical_formula_weight         439.24

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.3138(2)
_cell_length_b                   11.8378(3)
_cell_length_c                   19.4817(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1686.71(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6463
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      32.16

_exptl_crystal_description       Needles
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17685
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         35.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7642
_reflns_number_gt                6443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7642
_refine_ls_number_parameters     213
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.979
_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
C1 C 0.7749(5) 0.3554(2) 0.30629(13) 0.0315(5) Uani 1 1 d . . . . .
C2 C 0.8013(5) 0.4006(3) 0.37111(15) 0.0393(7) Uani 1 1 d . . . . .
H2 H 0.829684 0.476752 0.375819 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7854(7) 0.3327(3) 0.42954(16) 0.0521(9) Uani 1 1 d . . . . .
H3 H 0.807064 0.364099 0.472528 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7386(7) 0.2203(3) 0.42484(16) 0.0593(12) Uani 1 1 d . . . . .
H4 H 0.726530 0.176757 0.464316 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7095(7) 0.1726(3) 0.36078(16) 0.0561(10) Uani 1 1 d . . . . .
H5 H 0.676433 0.097063 0.356644 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7306(5) 0.2397(2) 0.30303(13) 0.0375(6) Uani 1 1 d . . . . .
C7 C 0.7350(5) 0.2004(2) 0.12347(13) 0.0321(6) Uani 1 1 d . . . . .
C8 C 0.5903(5) 0.1298(3) 0.10728(16) 0.0392(7) Uani 1 1 d . . . . .
H8 H 0.495128 0.118951 0.138247 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5894(6) 0.0756(3) 0.04424(16) 0.0509(8) Uani 1 1 d . . . . .
H9 H 0.491496 0.029595 0.032028 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7338(7) 0.0899(3) -0.00029(15) 0.0581(11) Uani 1 1 d . . . . .
H10 H 0.733999 0.051981 -0.042085 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8766(7) 0.1590(3) 0.01604(17) 0.0569(11) Uani 1 1 d . . . . .
H11 H 0.974204 0.166996 -0.014188 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8761(5) 0.2173(3) 0.07771(16) 0.0446(8) Uani 1 1 d . . . . .
H12 H 0.970022 0.267410 0.088138 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7700(5) 0.7131(2) 0.21709(15) 0.0336(5) Uani 1 1 d . . . . .
C14 C 0.7238(6) 0.8329(3) 0.12603(19) 0.0506(8) Uani 1 1 d . . . . .
H14A H 0.604489 0.833212 0.104275 0.061 Uiso 1 1 calc R U . . .
H14B H 0.813692 0.862092 0.094007 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7222(6) 0.9009(2) 0.19197(19) 0.0468(8) Uani 1 1 d . . . . .
H15A H 0.824496 0.952957 0.193793 0.056 Uiso 1 1 calc R U . . .
H15B H 0.609103 0.943022 0.196826 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7346(5) 0.8437(3) 0.31636(18) 0.0449(7) Uani 1 1 d . . . . .
H16A H 0.744734 0.776569 0.343718 0.067 Uiso 1 1 calc R U . . .
H16B H 0.621687 0.881358 0.326776 0.067 Uiso 1 1 calc R U . . .
H16C H 0.835172 0.893183 0.326353 0.067 Uiso 1 1 calc R U . . .
N1 N 0.7137(4) 0.1873(2) 0.23924(12) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.7426(4) 0.25467(18) 0.18974(11) 0.0305(5) Uani 1 1 d . . . . .
N4 N 0.7379(4) 0.81380(19) 0.24459(13) 0.0409(6) Uani 1 1 d . . . . .
N5 N 0.7728(5) 0.7199(2) 0.14950(13) 0.0466(7) Uani 1 1 d D . . . .
H51 H 0.773(6) 0.664(3) 0.1247(19) 0.056 Uiso 1 1 d D U . . .
S1 S 0.80976(12) 0.59534(6) 0.26640(4) 0.03793(17) Uani 1 1 d . . . . .
Cl1 Cl 0.74683(18) 0.47976(6) 0.09500(4) 0.0547(3) Uani 1 1 d . . . . .
Pd1 Pd 0.77719(3) 0.42341(2) 0.21266(2) 0.02717(5) 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
C1 C2 1.385(4) . ?
C1 C6 1.408(4) . ?
C1 Pd1 1.994(3) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.394(4) . ?
C7 C12 1.378(5) . ?
C7 C8 1.385(4) . ?
C7 N2 1.443(3) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N5 1.319(4) . ?
C13 N4 1.328(3) . ?
C13 S1 1.717(3) . ?
C14 N5 1.459(4) . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.459(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N4 1.443(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 N2 1.269(3) . ?
N2 Pd1 2.062(2) . ?
N5 H51 0.82(2) . ?
S1 Pd1 2.3012(7) . ?
Cl1 Pd1 2.3977(7) . ?

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
C2 C1 C6 116.7(2) . . ?
C2 C1 Pd1 132.6(2) . . ?
C6 C1 Pd1 110.69(19) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 N1 117.3(3) . . ?
C5 C6 C1 123.1(3) . . ?
N1 C6 C1 119.5(2) . . ?
C12 C7 C8 120.8(3) . . ?
C12 C7 N2 119.0(3) . . ?
C8 C7 N2 120.1(3) . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.4(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N5 C13 N4 110.5(2) . . ?
N5 C13 S1 127.2(2) . . ?
N4 C13 S1 122.2(2) . . ?
N5 C14 C15 102.9(3) . . ?
N5 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
N5 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N4 C15 C14 102.7(2) . . ?
N4 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
N4 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 N1 C6 112.5(2) . . ?
N1 N2 C7 113.2(2) . . ?
N1 N2 Pd1 117.68(17) . . ?
C7 N2 Pd1 129.04(17) . . ?
C13 N4 C16 127.9(3) . . ?
C13 N4 C15 111.4(3) . . ?
C16 N4 C15 120.4(3) . . ?
C13 N5 C14 111.4(3) . . ?
C13 N5 H51 122(3) . . ?
C14 N5 H51 124(3) . . ?
C13 S1 Pd1 116.46(10) . . ?
C1 Pd1 N2 78.80(10) . . ?
C1 Pd1 S1 86.67(8) . . ?
N2 Pd1 S1 165.43(6) . . ?
C1 Pd1 Cl1 170.45(9) . . ?
N2 Pd1 Cl1 92.93(6) . . ?
S1 Pd1 Cl1 101.45(3) . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_GTSL57
_database_code_depnum_ccdc_archive 'CCDC 2122512'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev University
India
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H58 N12 O2 Pd3 S4, 3(C7 H8)'
_chemical_formula_sum            'C83 H82 N12 O2 Pd3 S4'
_chemical_formula_weight         1727.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.166(2)
_cell_length_b                   13.242(3)
_cell_length_c                   14.462(3)
_cell_angle_alpha                74.00(3)
_cell_angle_beta                 74.57(3)
_cell_angle_gamma                81.37(3)
_cell_volume                     1974.6(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6937
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.508
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5077
_reflns_number_total             6937
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     775
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0845
_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. Restrained distances
 C2_2-C3_2 = C2_2-C7_2 = C4_2-C5_2
 1.39 with sigma of 0.02
 C1_1-C2_1
 1.51 with sigma of 0.02
 C2_1-C3_1 = C2_1-C7_1 = C4_1-C5_1
 1.39 with sigma of 0.02
 C3_1-C4_1 = C5_1-C6_1 = C6_1-C7_1
 1.38 with sigma of 0.02
 C3_2-C4_2 = C5_2-C6_2 = C6_2-C7_2
 1.38 with sigma of 0.02
 C1_2-C2_2
 1.51 with sigma of 0.02
 C3_1-C5_1
 2.39 with sigma of 0.04
 C2_1-C6_1
 2.41 with sigma of 0.04
 C4_1-C6_1 = C5_1-C7_1
 2.4 with sigma of 0.04
 C2_1-C4_1
 2.42 with sigma of 0.04
 C1_1-C3_1 = C1_1-C7_1
 2.52 with sigma of 0.04
 C1_2-C3_2 = C1_2-C7_2
 2.52 with sigma of 0.04
 C2_2-C4_2
 2.42 with sigma of 0.04
 C2_2-C6_2
 2.41 with sigma of 0.04
 C4_2-C6_2 = C5_2-C7_2
 2.4 with sigma of 0.04
 C3_2-C5_2
 2.39 with sigma of 0.04
 C1_1-C7_1 \\sim C1_1-C3_1
 C1_2-C7_2 \\sim C1_2-C3_2
 with sigma of 0.04
 C1_1-C2_1
 C1_2-C2_2
 with sigma of 0.02
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1 \\sim C6_1-C7_1
\\sim C7_1-C2_1
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2 \\sim C6_2-C7_2
\\sim C7_2-C2_2
 with sigma of 0.02
 C2_1-C6_1 \\sim C2_1-C4_1 \\sim C7_1-C5_1 \\sim C3_1-C7_1 \\sim C4_1-C6_1
\\sim C3_1-C5_1
 C2_2-C6_2 \\sim C2_2-C4_2 \\sim C7_2-C5_2 \\sim C3_2-C7_2 \\sim C4_2-C6_2
\\sim C3_2-C5_2
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C8-C10 \\sim C8-C10A
 with sigma of 0.04
 C8-C12 \\sim C8-C12A
 with sigma of 0.04
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 C8-C13 \\sim C8-C13A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4
 with sigma of 0.04
 C2-C6 \\sim C2A-C6
 with sigma of 0.04
 O1-C2 \\sim O1-C2A
 with sigma of 0.02
 O1-C7 \\sim O1-C7A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 O1-C3 \\sim O1-C3A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4
 with sigma of 0.02
 C6-C7 \\sim C6-C7A
 with sigma of 0.02
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2
 with sigma of 0.1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2A)=Sof(C3A)=
 Sof(H3A)=Sof(H4B)=Sof(C7A)=Sof(H7A)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(H4A)=
 Sof(C7)=Sof(H7)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=FVAR(1)
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5)
 H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C24(H24A,H24B), C25(H25A,H25B)
7.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
7.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3(H3), C3A(H3A), C4(H4B), C4(H4A), C7(H7), C7A(H7A), C9(H9),
 C9A(H9A), C10(H10), C10A(H10A), C11A(H11A), C12(H12), C12A(H12A), C13(H13),
 C13A(H13A), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7),
  C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
7.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C1(H1A,H1B,H1C)
;
_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 0.22390(2) 0.52462(2) 0.50233(2) 0.04874(10) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.500000 0.04157(11) Uani 1 2 d S . P . .
S1 S 0.45050(8) 0.42734(7) 0.67032(6) 0.0507(2) Uani 1 1 d . . . . .
S2 S 0.29001(8) 0.41079(7) 0.40079(7) 0.0584(2) Uani 1 1 d . . . . .
O1 O 0.2011(5) 0.7550(4) 0.1324(3) 0.0924(17) Uani 0.647(5) 1 d . . P A 1
O1A O 0.0369(12) 0.6250(9) 0.9660(8) 0.131(4) Uani 0.353(5) 1 d . . P A 2
N1 N 0.0774(3) 0.7179(2) 0.5254(2) 0.0614(8) Uani 1 1 d . . . . .
N2 N 0.1244(2) 0.6347(2) 0.5765(2) 0.0559(7) Uani 1 1 d . . . . .
N3 N 0.2610(3) 0.3056(2) 0.7781(2) 0.0617(8) Uani 1 1 d . . . . .
N4 N 0.2326(2) 0.4069(2) 0.6326(2) 0.0508(7) Uani 1 1 d . . . . .
N5 N 0.4881(2) 0.35624(18) 0.48136(19) 0.0440(6) Uani 1 1 d . . . . .
N6 N 0.4348(2) 0.2257(2) 0.4357(2) 0.0540(7) Uani 1 1 d . . . . .
C1 C 0.2670(11) 0.6697(8) 0.0906(6) 0.162(5) Uani 0.647(5) 1 d . . P A 1
H1A H 0.269148 0.687052 0.021229 0.243 Uiso 0.647(5) 1 calc R U P A 1
H1B H 0.225058 0.606648 0.123244 0.243 Uiso 0.647(5) 1 calc R U P A 1
H1C H 0.350583 0.658564 0.099435 0.243 Uiso 0.647(5) 1 calc R U P A 1
C1A C 0.138(2) 0.6129(19) 1.0093(12) 0.170(9) Uani 0.353(5) 1 d . . P A 2
H1AA H 0.197928 0.662164 0.968785 0.255 Uiso 0.353(5) 1 calc R U P A 2
H1AB H 0.177168 0.542399 1.014650 0.255 Uiso 0.353(5) 1 calc R U P A 2
H1AC H 0.109756 0.625950 1.074025 0.255 Uiso 0.353(5) 1 calc R U P A 2
C2 C 0.175(2) 0.7404(15) 0.2265(8) 0.062(4) Uani 0.647(5) 1 d D U P A 1
C2A C 0.200(4) 0.750(3) 0.2255(14) 0.067(8) Uani 0.353(5) 1 d D U P A 2
H2A H 0.240993 0.762641 0.158854 0.081 Uiso 0.353(5) 1 calc R U P A 2
C3 C 0.104(4) 0.822(2) 0.2627(7) 0.067(5) Uani 0.647(5) 1 d D U P A 1
H3 H 0.075988 0.881642 0.219695 0.080 Uiso 0.647(5) 1 calc R U P A 1
C3A C 0.123(7) 0.829(4) 0.2616(11) 0.070(9) Uani 0.353(5) 1 d D U P A 2
H3A H 0.102360 0.891855 0.218174 0.084 Uiso 0.353(5) 1 calc R U P A 2
C4 C 0.0765(3) 0.8155(3) 0.3604(3) 0.0683(10) Uani 1 1 d D . . . .
H4B H 0.019920 0.866462 0.384907 0.082 Uiso 0.353(5) 1 calc R U P A 2
H4A H 0.032067 0.871659 0.384838 0.082 Uiso 0.647(5) 1 calc R U P A 1
C5 C 0.1140(3) 0.7246(2) 0.4253(3) 0.0569(9) Uani 1 1 d . . . . .
C6 C 0.1894(3) 0.6407(3) 0.3909(3) 0.0541(8) Uani 1 1 d D . . . .
C7 C 0.230(3) 0.6539(16) 0.2886(6) 0.065(4) Uani 0.647(5) 1 d D U P A 1
H7 H 0.290975 0.607084 0.261979 0.078 Uiso 0.647(5) 1 calc R U P A 1
C7A C 0.218(5) 0.650(3) 0.2901(10) 0.058(5) Uani 0.353(5) 1 d D U P A 2
H7A H 0.248379 0.591159 0.264893 0.069 Uiso 0.353(5) 1 calc R U P A 2
C8 C 0.0886(4) 0.6234(3) 0.6808(3) 0.0645(9) Uani 1 1 d D . . . .
C9 C -0.0330(15) 0.634(6) 0.7360(18) 0.086(8) Uani 0.353(5) 1 d D U P A 2
H9 H -0.101331 0.642172 0.708558 0.104 Uiso 0.353(5) 1 calc R U P A 2
C9A C -0.0376(9) 0.636(3) 0.7236(12) 0.089(5) Uani 0.647(5) 1 d D U P A 1
H9A H -0.093915 0.653952 0.683354 0.107 Uiso 0.647(5) 1 calc R U P A 1
C10 C -0.0460(18) 0.631(5) 0.8346(19) 0.105(7) Uani 0.353(5) 1 d D U P A 2
H10 H -0.124521 0.635551 0.876831 0.126 Uiso 0.353(5) 1 calc R U P A 2
C10A C -0.0818(12) 0.621(3) 0.8250(11) 0.126(6) Uani 0.647(5) 1 d D U P A 1
H10A H -0.166972 0.625204 0.853438 0.151 Uiso 0.647(5) 1 calc R U P A 1
C11 C 0.0631(17) 0.622(2) 0.8692(15) 0.089(5) Uani 0.353(5) 1 d D U P A 2
C11A C 0.0060(12) 0.5998(13) 0.8843(9) 0.115(5) Uani 0.647(5) 1 d D U P A 1
H11A H -0.020760 0.595285 0.951899 0.138 Uiso 0.647(5) 1 calc R U P A 1
C12 C 0.1778(15) 0.6060(19) 0.8134(13) 0.070(4) Uani 0.353(5) 1 d D U P A 2
H12 H 0.245720 0.594717 0.841901 0.084 Uiso 0.353(5) 1 calc R U P A 2
C12A C 0.1276(10) 0.5864(12) 0.8426(7) 0.093(4) Uani 0.647(5) 1 d D U P A 1
H12A H 0.184536 0.568623 0.882392 0.112 Uiso 0.647(5) 1 calc R U P A 1
C13 C 0.1985(15) 0.606(3) 0.7139(14) 0.063(4) Uani 0.353(5) 1 d D U P A 2
H13 H 0.277273 0.595762 0.673718 0.075 Uiso 0.353(5) 1 calc R U P A 2
C13A C 0.1704(9) 0.5983(19) 0.7417(8) 0.076(4) Uani 0.647(5) 1 d D U P A 1
H13A H 0.255512 0.589184 0.714501 0.091 Uiso 0.647(5) 1 calc R U P A 1
C14 C 0.1228(3) 0.3463(3) 0.6773(3) 0.0724(11) Uani 1 1 d . . . . .
H14A H 0.127068 0.289284 0.646174 0.087 Uiso 1 1 calc R U . . .
H14B H 0.046718 0.391191 0.671483 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1284(3) 0.3041(3) 0.7845(3) 0.0759(11) Uani 1 1 d . . . . .
H15A H 0.077544 0.349227 0.825196 0.091 Uiso 1 1 calc R U . . .
H15B H 0.101976 0.233118 0.810712 0.091 Uiso 1 1 calc R U . . .
C16 C 0.3161(4) 0.2521(3) 0.8556(3) 0.0617(9) Uani 1 1 d . . . . .
C17 C 0.2430(4) 0.2301(3) 0.9513(3) 0.0852(13) Uani 1 1 d . . . . .
H17 H 0.159581 0.255599 0.963606 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2940(6) 0.1696(4) 1.0297(3) 0.1074(16) Uani 1 1 d . . . . .
H18 H 0.244444 0.154521 1.093872 0.129 Uiso 1 1 calc R U . . .
C19 C 0.4170(6) 0.1328(4) 1.0115(4) 0.1128(17) Uani 1 1 d . . . . .
H19 H 0.451062 0.092830 1.063586 0.135 Uiso 1 1 calc R U . . .
C20 C 0.4899(5) 0.1542(3) 0.9179(4) 0.0910(13) Uani 1 1 d . . . . .
H20 H 0.573691 0.129454 0.906433 0.109 Uiso 1 1 calc R U . . .
C21 C 0.4403(4) 0.2125(3) 0.8400(3) 0.0703(10) Uani 1 1 d . . . . .
H21 H 0.490582 0.225518 0.776064 0.084 Uiso 1 1 calc R U . . .
C22 C 0.3089(3) 0.3780(2) 0.6906(2) 0.0473(8) Uani 1 1 d . . . . .
C23 C 0.4096(3) 0.3288(2) 0.4429(2) 0.0463(8) Uani 1 1 d . . . . .
C24 C 0.5700(3) 0.2631(2) 0.5142(3) 0.0547(9) Uani 1 1 d . . . . .
H24A H 0.542180 0.232375 0.584650 0.066 Uiso 1 1 calc R U . . .
H24B H 0.655395 0.280675 0.499830 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5584(3) 0.1898(3) 0.4551(3) 0.0608(9) Uani 1 1 d . . . . .
H25A H 0.622850 0.197619 0.394061 0.073 Uiso 1 1 calc R U . . .
H25B H 0.561889 0.116908 0.492782 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2471(4) 0.1719(3) 0.4115(3) 0.0681(10) Uani 1 1 d . . . . .
H26 H 0.196874 0.215685 0.449428 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1943(4) 0.1104(3) 0.3730(4) 0.0904(14) Uani 1 1 d . . . . .
H27 H 0.107991 0.113272 0.384939 0.108 Uiso 1 1 calc R U . . .
C28 C 0.2655(5) 0.0459(3) 0.3182(4) 0.0967(15) Uani 1 1 d . . . . .
H28 H 0.228127 0.005059 0.292472 0.116 Uiso 1 1 calc R U . . .
C29 C 0.3918(5) 0.0407(3) 0.3007(3) 0.0896(14) Uani 1 1 d . . . . .
H29 H 0.440617 -0.004631 0.263797 0.108 Uiso 1 1 calc R U . . .
C30 C 0.4485(4) 0.1027(3) 0.3375(3) 0.0692(10) Uani 1 1 d . . . . .
H30 H 0.534930 0.099873 0.324266 0.083 Uiso 1 1 calc R U . . .
C1_1 C 0.1839(11) -0.0520(8) 0.9461(7) 0.330(7) Uani 1 1 d D . . . .
H1A_1 H 0.121249 -0.097093 0.989004 0.494 Uiso 1 1 calc R U . . .
H1B_1 H 0.167194 0.016117 0.960351 0.494 Uiso 1 1 calc R U . . .
H1C_1 H 0.264365 -0.082159 0.956565 0.494 Uiso 1 1 calc R U . . .
C2_1 C 0.1822(7) -0.0411(6) 0.8452(5) 0.158(3) Uani 1 1 d D . . . .
C3_1 C 0.1097(8) -0.1093(6) 0.8321(7) 0.179(3) Uani 1 1 d D . . . .
H3_1 H 0.066045 -0.157101 0.886072 0.215 Uiso 1 1 calc R U . . .
C4_1 C 0.1035(8) -0.1051(6) 0.7399(8) 0.171(4) Uani 1 1 d D . . . .
H4_1 H 0.055107 -0.151453 0.731006 0.205 Uiso 1 1 calc R U . . .
C5_1 C 0.1621(7) -0.0391(6) 0.6620(6) 0.157(3) Uani 1 1 d D . . . .
H5_1 H 0.156551 -0.039689 0.599109 0.189 Uiso 1 1 calc R U . . .
C6_1 C 0.2330(6) 0.0320(6) 0.6739(6) 0.145(3) Uani 1 1 d D . . . .
H6_1 H 0.273672 0.080683 0.619080 0.174 Uiso 1 1 calc R U . . .
C7_1 C 0.2422(6) 0.0298(5) 0.7647(6) 0.141(2) Uani 1 1 d D . . . .
H7_1 H 0.289820 0.077109 0.773070 0.169 Uiso 1 1 calc R U . . .
C31_1 C 0.3760(3) 0.1679(2) 0.3934(2) 0.0500(8) Uani 1 1 d . . . . .
C1_2 C 0.528(2) 0.6498(15) 0.8429(11) 0.361(19) Uani 0.5 1 d D . P B -1
H1A_2 H 0.499019 0.632375 0.792851 0.541 Uiso 0.5 1 calc R U P B -1
H1B_2 H 0.484476 0.714554 0.855918 0.541 Uiso 0.5 1 calc R U P B -1
H1C_2 H 0.615798 0.657897 0.820456 0.541 Uiso 0.5 1 calc R U P B -1
C2_2 C 0.5048(13) 0.5664(11) 0.9326(9) 0.126(5) Uani 0.5 1 d DG . P B -1
C3_2 C 0.5356(14) 0.5668(11) 1.0195(9) 0.155(8) Uani 0.5 1 d DG . P B -1
H3_2 H 0.574660 0.622862 1.022135 0.186 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.5078(16) 0.4834(13) 1.1026(9) 0.160(7) Uani 0.5 1 d DG . P B -1
H4_2 H 0.528384 0.483640 1.160755 0.191 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.4494(16) 0.3996(12) 1.0987(12) 0.162(7) Uani 0.5 1 d DG . P B -1
H5_2 H 0.430826 0.343753 1.154281 0.194 Uiso 0.5 1 calc R U P B -1
C6_2 C 0.4187(14) 0.3992(12) 1.0118(15) 0.207(9) Uani 0.5 1 d DG . P B -1
H6_2 H 0.379543 0.343087 1.009186 0.249 Uiso 0.5 1 calc R U P B -1
C7_2 C 0.4464(13) 0.4826(13) 0.9287(12) 0.173(7) Uani 0.5 1 d DG . P B -1
H7_2 H 0.425818 0.482308 0.870565 0.207 Uiso 0.5 1 calc R U P B -1


_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 Pd2 3.0432(7) . ?
Pd1 S2 2.2984(11) . ?
Pd1 N2 2.061(3) . ?
Pd1 N4 2.104(3) . ?
Pd1 C6 1.973(3) . ?
Pd2 S1 2.3296(11) 2_666 ?
Pd2 S1 2.3296(11) . ?
Pd2 N5 2.023(2) 2_666 ?
Pd2 N5 2.023(2) . ?
S1 C22 1.723(3) . ?
S2 C23 1.722(3) . ?
O1 C1 1.439(9) . ?
O1 C2 1.278(11) . ?
O1A C1A 1.40(2) . ?
O1A C11 1.36(2) . ?
N1 N2 1.273(4) . ?
N1 C5 1.377(5) . ?
N2 C8 1.425(5) . ?
N3 C15 1.461(4) . ?
N3 C16 1.392(4) . ?
N3 C22 1.390(4) . ?
N4 C14 1.467(4) . ?
N4 C22 1.296(4) . ?
N5 C23 1.295(4) . ?
N5 C24 1.467(4) . ?
N6 C23 1.379(4) . ?
N6 C25 1.465(4) . ?
N6 C31_1 1.418(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2 C3 1.383(9) . ?
C2 C7 1.416(12) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.382(15) . ?
C2A C7A 1.417(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.345(11) . ?
C3A H3A 0.9300 . ?
C3A C4 1.355(16) . ?
C4 H4B 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.392(5) . ?
C5 C6 1.411(5) . ?
C6 C7 1.396(10) . ?
C6 C7A 1.382(15) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.389(14) . ?
C8 C9A 1.385(9) . ?
C8 C13 1.398(14) . ?
C8 C13A 1.376(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(16) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.385(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(17) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.417(13) . ?
C11 C12 1.341(16) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.338(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(15) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.382(10) . ?
C13 H13 0.9300 . ?
C13A H13A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.383(5) . ?
C16 C21 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.398(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.499(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.374(5) . ?
C26 C31_1 1.389(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.351(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.360(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(5) . ?
C30 H30 0.9300 . ?
C30 C31_1 1.372(5) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C1_1 C2_1 1.432(9) . ?
C2_1 C3_1 1.379(8) . ?
C2_1 C7_1 1.363(7) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.339(8) . ?
C4_1 H4_1 0.9300 . ?
C4_1 C5_1 1.303(8) . ?
C5_1 H5_1 0.9300 . ?
C5_1 C6_1 1.388(7) . ?
C6_1 H6_1 0.9300 . ?
C6_1 C7_1 1.338(7) . ?
C7_1 H7_1 0.9300 . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 C2_2 1.444(12) . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.3900 . ?
C4_2 H4_2 0.9300 . ?
C4_2 C5_2 1.3900 . ?
C5_2 H5_2 0.9300 . ?
C5_2 C6_2 1.3900 . ?
C6_2 H6_2 0.9300 . ?
C6_2 C7_2 1.3900 . ?
C7_2 H7_2 0.9300 . ?

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
S2 Pd1 Pd2 81.63(4) . . ?
N2 Pd1 Pd2 112.77(8) . . ?
N2 Pd1 S2 164.67(8) . . ?
N2 Pd1 N4 94.12(11) . . ?
N4 Pd1 Pd2 77.28(8) . . ?
N4 Pd1 S2 94.27(8) . . ?
C6 Pd1 Pd2 110.39(10) . . ?
C6 Pd1 S2 91.22(11) . . ?
C6 Pd1 N2 79.05(14) . . ?
C6 Pd1 N4 171.19(12) . . ?
Pd1 Pd2 Pd1 180.0 . 2_666 ?
S1 Pd2 Pd1 90.63(4) . 2_666 ?
S1 Pd2 Pd1 89.37(4) 2_666 2_666 ?
S1 Pd2 Pd1 89.37(4) . . ?
S1 Pd2 Pd1 90.63(4) 2_666 . ?
S1 Pd2 S1 180.0 2_666 . ?
N5 Pd2 Pd1 82.23(7) . . ?
N5 Pd2 Pd1 97.77(7) . 2_666 ?
N5 Pd2 Pd1 97.76(7) 2_666 . ?
N5 Pd2 Pd1 82.23(7) 2_666 2_666 ?
N5 Pd2 S1 88.18(8) . . ?
N5 Pd2 S1 91.82(8) 2_666 . ?
N5 Pd2 S1 88.18(8) 2_666 2_666 ?
N5 Pd2 S1 91.82(8) . 2_666 ?
N5 Pd2 N5 180.00(13) . 2_666 ?
C22 S1 Pd2 103.05(12) . . ?
C23 S2 Pd1 105.98(11) . . ?
C2 O1 C1 118.1(8) . . ?
C11 O1A C1A 117.1(13) . . ?
N2 N1 C5 112.8(3) . . ?
N1 N2 Pd1 117.1(2) . . ?
N1 N2 C8 115.1(3) . . ?
C8 N2 Pd1 127.4(2) . . ?
C16 N3 C15 122.3(3) . . ?
C22 N3 C15 107.2(3) . . ?
C22 N3 C16 129.9(3) . . ?
C14 N4 Pd1 115.6(2) . . ?
C22 N4 Pd1 135.5(2) . . ?
C22 N4 C14 108.7(3) . . ?
C23 N5 Pd2 128.1(2) . . ?
C23 N5 C24 108.7(2) . . ?
C24 N5 Pd2 123.12(19) . . ?
C23 N6 C25 107.1(2) . . ?
C23 N6 C31_1 129.7(3) . . ?
C31_1 N6 C25 121.3(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1 C2 C3 115.4(9) . . ?
O1 C2 C7 122.6(10) . . ?
C3 C2 C7 121.4(12) . . ?
C3A C2A H2A 120.0 . . ?
C3A C2A C7A 120(2) . . ?
C7A C2A H2A 120.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(12) . . ?
C4 C3 H3 120.2 . . ?
C2A C3A H3A 120.1 . . ?
C4 C3A C2A 120(2) . . ?
C4 C3A H3A 120.1 . . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(8) . . ?
C3A C4 H4B 120.1 . . ?
C3A C4 C5 119.7(14) . . ?
C5 C4 H4B 120.1 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 118.6(3) . . ?
N1 C5 C6 119.6(3) . . ?
C4 C5 C6 121.8(4) . . ?
C5 C6 Pd1 111.1(3) . . ?
C7 C6 Pd1 131.6(7) . . ?
C7 C6 C5 117.3(8) . . ?
C7A C6 Pd1 131.9(13) . . ?
C7A C6 C5 116.8(13) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 C2 118.4(12) . . ?
C6 C7 H7 120.8 . . ?
C2A C7A H7A 120.4 . . ?
C6 C7A C2A 119(2) . . ?
C6 C7A H7A 120.4 . . ?
C9 C8 N2 125.3(11) . . ?
C9 C8 C13 127.7(14) . . ?
C9A C8 N2 117.3(7) . . ?
C13 C8 N2 106.9(8) . . ?
C13A C8 N2 124.5(5) . . ?
C13A C8 C9A 118.2(9) . . ?
C8 C9 H9 122.1 . . ?
C10 C9 C8 115.8(17) . . ?
C10 C9 H9 122.1 . . ?
C8 C9A H9A 119.2 . . ?
C8 C9A C10A 121.5(12) . . ?
C10A C9A H9A 119.2 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(16) . . ?
C11 C10 H10 120.9 . . ?
C9A C10A H10A 120.8 . . ?
C9A C10A C11A 118.3(11) . . ?
C11A C10A H10A 120.8 . . ?
O1A C11 C10 112.1(16) . . ?
C12 C11 O1A 124.9(18) . . ?
C12 C11 C10 122.9(15) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A C10A 119.6(10) . . ?
C12A C11A H11A 120.2 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(16) . . ?
C13 C12 H12 119.0 . . ?
C11A C12A H12A 119.3 . . ?
C11A C12A C13A 121.3(9) . . ?
C13A C12A H12A 119.3 . . ?
C8 C13 H13 123.5 . . ?
C12 C13 C8 113.0(15) . . ?
C12 C13 H13 123.5 . . ?
C8 C13A C12A 120.8(9) . . ?
C8 C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
N4 C14 H14A 111.0 . . ?
N4 C14 H14B 111.0 . . ?
N4 C14 C15 103.9(3) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N3 C15 C14 101.6(3) . . ?
N3 C15 H15A 111.4 . . ?
N3 C15 H15B 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
C17 C16 N3 119.2(4) . . ?
C17 C16 C21 118.2(4) . . ?
C21 C16 N3 122.3(4) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
N3 C22 S1 121.3(2) . . ?
N4 C22 S1 126.0(3) . . ?
N4 C22 N3 112.6(3) . . ?
N5 C23 S2 125.0(2) . . ?
N5 C23 N6 112.2(3) . . ?
N6 C23 S2 122.8(2) . . ?
N5 C24 H24A 111.1 . . ?
N5 C24 H24B 111.1 . . ?
N5 C24 C25 103.2(3) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
N6 C25 C24 101.5(3) . . ?
N6 C25 H25A 111.5 . . ?
N6 C25 H25B 111.5 . . ?
C24 C25 H25A 111.5 . . ?
C24 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C31_1 119.4(4) . . ?
C31_1 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31_1 C30 C29 119.6(4) . . ?
C31_1 C30 H30 120.2 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C1_1 114.5(9) . . ?
C7_1 C2_1 C1_1 126.2(9) . . ?
C7_1 C2_1 C3_1 119.3(7) . . ?
C2_1 C3_1 H3_1 120.8 . . ?
C4_1 C3_1 C2_1 118.5(8) . . ?
C4_1 C3_1 H3_1 120.8 . . ?
C3_1 C4_1 H4_1 118.5 . . ?
C5_1 C4_1 C3_1 123.1(9) . . ?
C5_1 C4_1 H4_1 118.5 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 C6_1 119.3(8) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C5_1 C6_1 H6_1 120.3 . . ?
C7_1 C6_1 C5_1 119.4(7) . . ?
C7_1 C6_1 H6_1 120.3 . . ?
C2_1 C7_1 H7_1 119.8 . . ?
C6_1 C7_1 C2_1 120.4(7) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C26 C31_1 N6 121.5(3) . . ?
C30 C31_1 N6 119.0(3) . . ?
C30 C31_1 C26 119.5(3) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C1_2 124.3(10) . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C7_2 C2_2 C1_2 115.7(10) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?

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 S2 C23 N5 -33.4(3) . . . . ?
Pd1 S2 C23 N6 149.0(3) . . . . ?
Pd1 N2 C8 C9 -122(4) . . . . ?
Pd1 N2 C8 C9A -121.3(19) . . . . ?
Pd1 N2 C8 C13 61.3(17) . . . . ?
Pd1 N2 C8 C13A 56.7(13) . . . . ?
Pd1 N4 C14 C15 -157.0(2) . . . . ?
Pd1 N4 C22 S1 -6.1(5) . . . . ?
Pd1 N4 C22 N3 169.5(2) . . . . ?
Pd1 C6 C7 C2 171.5(16) . . . . ?
Pd1 C6 C7A C2A -169(3) . . . . ?
Pd2 S1 C22 N3 163.8(2) . . . . ?
Pd2 S1 C22 N4 -20.9(3) . . . . ?
Pd2 N5 C23 S2 -2.2(4) . . . . ?
Pd2 N5 C23 N6 175.6(2) . . . . ?
Pd2 N5 C24 C25 -160.8(2) . . . . ?
O1 C2 C3 C4 -178(3) . . . . ?
O1 C2 C7 C6 -176(2) . . . . ?
O1A C11 C12 C13 -178(3) . . . . ?
N1 N2 C8 C9 50(4) . . . . ?
N1 N2 C8 C9A 50.5(19) . . . . ?
N1 N2 C8 C13 -126.9(17) . . . . ?
N1 N2 C8 C13A -131.5(13) . . . . ?
N1 C5 C6 Pd1 1.2(4) . . . . ?
N1 C5 C6 C7 -176.5(15) . . . . ?
N1 C5 C6 C7A 177(3) . . . . ?
N2 N1 C5 C4 -175.4(3) . . . . ?
N2 N1 C5 C6 3.7(4) . . . . ?
N2 C8 C9 C10 -173(4) . . . . ?
N2 C8 C9A C10A 177(3) . . . . ?
N2 C8 C13 C12 173(2) . . . . ?
N2 C8 C13A C12A -178.4(13) . . . . ?
N3 C16 C17 C18 175.2(4) . . . . ?
N3 C16 C21 C20 -175.9(4) . . . . ?
N4 C14 C15 N3 -23.6(4) . . . . ?
N5 C24 C25 N6 -26.0(3) . . . . ?
C1 O1 C2 C3 -176(3) . . . . ?
C1 O1 C2 C7 13(3) . . . . ?
C1A O1A C11 C10 178(3) . . . . ?
C1A O1A C11 C12 1(3) . . . . ?
C2 C3 C4 C5 -3(5) . . . . ?
C2A C3A C4 C5 4(9) . . . . ?
C3 C2 C7 C6 14(5) . . . . ?
C3 C4 C5 N1 -176(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C3A C2A C7A C6 -19(8) . . . . ?
C3A C4 C5 N1 172(5) . . . . ?
C3A C4 C5 C6 -7(5) . . . . ?
C4 C5 C6 Pd1 -179.7(3) . . . . ?
C4 C5 C6 C7 2.7(16) . . . . ?
C4 C5 C6 C7A -4(3) . . . . ?
C5 N1 N2 Pd1 -6.8(3) . . . . ?
C5 N1 N2 C8 -179.5(3) . . . . ?
C5 C6 C7 C2 -11(3) . . . . ?
C5 C6 C7A C2A 16(6) . . . . ?
C7 C2 C3 C4 -6(6) . . . . ?
C7A C2A C3A C4 8(11) . . . . ?
C8 C9 C10 C11 2(8) . . . . ?
C8 C9A C10A C11A 4(5) . . . . ?
C9 C8 C13 C12 -4(5) . . . . ?
C9 C10 C11 O1A 177(5) . . . . ?
C9 C10 C11 C12 -6(7) . . . . ?
C9A C8 C13A C12A 0(3) . . . . ?
C9A C10A C11A C12A -5(4) . . . . ?
C10 C11 C12 C13 5(4) . . . . ?
C10A C11A C12A C13A 3(3) . . . . ?
C11 C12 C13 C8 0(4) . . . . ?
C11A C12A C13A C8 -1(3) . . . . ?
C13 C8 C9 C10 3(8) . . . . ?
C13A C8 C9A C10A -1(4) . . . . ?
C14 N4 C22 S1 -179.5(3) . . . . ?
C14 N4 C22 N3 -3.9(4) . . . . ?
C15 N3 C16 C17 -24.6(5) . . . . ?
C15 N3 C16 C21 150.4(4) . . . . ?
C15 N3 C22 S1 163.5(3) . . . . ?
C15 N3 C22 N4 -12.3(4) . . . . ?
C16 N3 C15 C14 -165.5(3) . . . . ?
C16 N3 C22 S1 -8.1(5) . . . . ?
C16 N3 C22 N4 176.0(3) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C17 C16 C21 C20 -1.0(6) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C19 C20 C21 C16 1.3(7) . . . . ?
C21 C16 C17 C18 0.1(6) . . . . ?
C22 N3 C15 C14 22.0(4) . . . . ?
C22 N3 C16 C17 146.0(4) . . . . ?
C22 N3 C16 C21 -39.1(6) . . . . ?
C22 N4 C14 C15 17.8(4) . . . . ?
C23 N5 C24 C25 20.8(4) . . . . ?
C23 N6 C25 C24 23.5(4) . . . . ?
C23 N6 C31_1 C26 -45.1(5) . . . . ?
C23 N6 C31_1 C30 138.3(4) . . . . ?
C24 N5 C23 S2 176.1(3) . . . . ?
C24 N5 C23 N6 -6.1(4) . . . . ?
C25 N6 C23 S2 166.0(3) . . . . ?
C25 N6 C23 N5 -11.8(4) . . . . ?
C25 N6 C31_1 C26 152.5(3) . . . . ?
C25 N6 C31_1 C30 -24.1(5) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C27 C26 C31_1 N6 -176.7(3) . . . . ?
C27 C26 C31_1 C30 -0.1(5) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C28 C29 C30 C31_1 1.2(6) . . . . ?
C29 C30 C31_1 N6 176.0(3) . . . . ?
C29 C30 C31_1 C26 -0.6(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -179.5(8) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.9(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.5(14) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1.4(11) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.2(13) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.6(11) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.3(10) . . . . ?
C7_1 C2_1 C3_1 C4_1 1.8(12) . . . . ?
C31_1 N6 C23 S2 1.7(5) . . . . ?
C31_1 N6 C23 N5 -176.1(3) . . . . ?
C31_1 N6 C25 C24 -170.6(3) . . . . ?
C31_1 C26 C27 C28 0.3(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 179.1(9) . . . . ?
C1_2 C2_2 C7_2 C6_2 -179.1(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C2_2 C7_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0 . . . . ?
C7_2 C2_2 C3_2 C4_2 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
