# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_C
_database_code_depnum_ccdc_archive 'CCDC 1403030'
loop_
_audit_author_name
_audit_author_address
'Henry Nkabyo'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
cis-bis(N,N-diethyl-N?-1-naphthoylthioureato-S,O)palladium(II)
_chemical_name_common            ?
_chemical_melting_point          157-159
_chemical_formula_moiety         'C32 H34 N4 O2 Pd S2'
_chemical_formula_sum            'C32 H34 N4 O2 Pd S2'
_chemical_formula_weight         677.15

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+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                   43.067(8)
_cell_length_b                   9.3233(18)
_cell_length_c                   15.204(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6105(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2972
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.32

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.473
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   0.821
_exptl_transmission_factor_max   0.884
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'symmetry-related measurement'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_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            34331
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7077
_reflns_number_gt                4936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_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     
'w=1/[σ²(Fo²)+(0.0381P)²+2.3574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7077
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.13934(2) 0.59472(3) 0.00228(2) 0.01143(8) Uani 1 1 d . . . . .
S1A S 0.12703(2) 0.43104(9) -0.09826(6) 0.0167(2) Uani 1 1 d . . . . .
S1B S 0.18802(2) 0.50918(9) -0.00467(6) 0.01482(19) Uani 1 1 d . . . . .
O1B O 0.15062(5) 0.7387(2) 0.09737(16) 0.0166(5) Uani 1 1 d . . . . .
N1A N 0.06878(7) 0.5638(3) -0.1066(2) 0.0177(7) Uani 1 1 d . . . . .
C12B C 0.20310(7) 0.5368(4) 0.1000(2) 0.0127(7) Uani 1 1 d . . . . .
N2B N 0.22613(6) 0.4488(3) 0.12493(18) 0.0123(6) Uani 1 1 d . . . . .
O1A O 0.09587(5) 0.6738(3) 0.00993(16) 0.0186(6) Uani 1 1 d . . . . .
N1B N 0.19655(6) 0.6431(3) 0.15736(18) 0.0109(6) Uani 1 1 d . . . . .
C6B C 0.15361(8) 1.2419(4) 0.2482(3) 0.0222(9) Uani 1 1 d . . . . .
H6B H 0.152415 1.309013 0.295101 0.027 Uiso 1 1 calc R U . . .
C2B C 0.18368(7) 0.8214(4) 0.3005(2) 0.0139(7) Uani 1 1 d . . . . .
H2B H 0.190564 0.726781 0.313032 0.017 Uiso 1 1 calc R U . . .
C11B C 0.17363(7) 0.7372(4) 0.1496(2) 0.0128(7) Uani 1 1 d . . . . .
N2A N 0.07936(7) 0.3798(3) -0.1993(2) 0.0190(7) Uani 1 1 d . . . . .
C3B C 0.18292(8) 0.9231(4) 0.3683(2) 0.0199(8) Uani 1 1 d . . . . .
H3B H 0.189439 0.897367 0.425869 0.024 Uiso 1 1 calc R U . . .
C10A C 0.04307(8) 0.8483(4) 0.0476(2) 0.0164(8) Uani 1 1 d . . . . .
C13B C 0.24316(8) 0.4713(4) 0.2081(2) 0.0160(8) Uani 1 1 d . . . . .
H13A H 0.243503 0.575098 0.221849 0.019 Uiso 1 1 calc R U . . .
H13B H 0.264902 0.439186 0.200535 0.019 Uiso 1 1 calc R U . . .
C5A C 0.01382(8) 0.8928(4) 0.0842(2) 0.0190(8) Uani 1 1 d . . . . .
C9B C 0.15653(8) 1.0461(4) 0.1102(2) 0.0172(8) Uani 1 1 d . . . . .
H9B H 0.157329 0.980721 0.062332 0.021 Uiso 1 1 calc R U . . .
C8B C 0.14753(8) 1.1851(4) 0.0956(3) 0.0216(8) Uani 1 1 d . . . . .
H8B H 0.142677 1.215381 0.037521 0.026 Uiso 1 1 calc R U . . .
C4B C 0.17276(8) 1.0598(4) 0.3515(2) 0.0205(8) Uani 1 1 d . . . . .
H4B H 0.171670 1.127591 0.398052 0.025 Uiso 1 1 calc R U . . .
C10B C 0.16470(7) 0.9984(4) 0.1959(2) 0.0121(7) Uani 1 1 d . . . . .
C1A C 0.04300(8) 0.7251(4) -0.0091(2) 0.0168(8) Uani 1 1 d . . . . .
C12A C 0.08965(8) 0.4664(4) -0.1349(2) 0.0164(8) Uani 1 1 d . . . . .
C9A C 0.06949(8) 0.9324(4) 0.0679(2) 0.0184(8) Uani 1 1 d . . . . .
H9A H 0.088962 0.908836 0.042353 0.022 Uiso 1 1 calc R U . . .
C13A C 0.04819(8) 0.3942(4) -0.2366(3) 0.0277(10) Uani 1 1 d . . . . .
H13C H 0.033590 0.426605 -0.190437 0.033 Uiso 1 1 calc R U . . .
H13D H 0.041009 0.299871 -0.258514 0.033 Uiso 1 1 calc R U . . .
C7A C 0.03896(10) 1.0851(4) 0.1632(3) 0.0282(10) Uani 1 1 d . . . . .
H7A H 0.037968 1.162169 0.204024 0.034 Uiso 1 1 calc R U . . .
C15B C 0.23659(8) 0.3255(4) 0.0728(2) 0.0173(8) Uani 1 1 d . . . . .
H15A H 0.218674 0.284640 0.040611 0.021 Uiso 1 1 calc R U . . .
H15B H 0.244717 0.250603 0.112797 0.021 Uiso 1 1 calc R U . . .
C7B C 0.14539(8) 1.2832(4) 0.1654(3) 0.0229(9) Uani 1 1 d . . . . .
H7B H 0.138246 1.378067 0.154900 0.028 Uiso 1 1 calc R U . . .
C1B C 0.17466(7) 0.8555(4) 0.2160(2) 0.0116(7) Uani 1 1 d . . . . .
C14B C 0.22880(9) 0.3911(4) 0.2848(2) 0.0227(9) Uani 1 1 d . . . . .
H14A H 0.208136 0.430314 0.297091 0.034 Uiso 1 1 calc R U . . .
H14B H 0.241991 0.401983 0.336851 0.034 Uiso 1 1 calc R U . . .
H14C H 0.226977 0.289180 0.269877 0.034 Uiso 1 1 calc R U . . .
C15A C 0.09839(8) 0.2642(4) -0.2372(2) 0.0242(9) Uani 1 1 d . . . . .
H15C H 0.120531 0.292686 -0.235556 0.029 Uiso 1 1 calc R U . . .
H15D H 0.092488 0.250089 -0.299573 0.029 Uiso 1 1 calc R U . . .
C8A C 0.06744(9) 1.0473(4) 0.1238(3) 0.0244(9) Uani 1 1 d . . . . .
H8A H 0.085481 1.102317 0.136112 0.029 Uiso 1 1 calc R U . . .
C5B C 0.16387(8) 1.1009(4) 0.2653(2) 0.0175(8) Uani 1 1 d . . . . .
C11A C 0.07212(8) 0.6505(4) -0.0381(2) 0.0153(8) Uani 1 1 d . . . . .
C16B C 0.26176(9) 0.3669(4) 0.0073(2) 0.0257(9) Uani 1 1 d . . . . .
H16A H 0.253475 0.437564 -0.034282 0.038 Uiso 1 1 calc R U . . .
H16B H 0.268564 0.281453 -0.024888 0.038 Uiso 1 1 calc R U . . .
H16C H 0.279446 0.408462 0.038854 0.038 Uiso 1 1 calc R U . . .
C6A C 0.01296(9) 1.0100(4) 0.1423(3) 0.0255(9) Uani 1 1 d . . . . .
H6A H -0.006316 1.037446 0.167534 0.031 Uiso 1 1 calc R U . . .
C14A C 0.04833(10) 0.5014(5) -0.3115(3) 0.0447(13) Uani 1 1 d . . . . .
H14D H 0.055381 0.594805 -0.289753 0.067 Uiso 1 1 calc R U . . .
H14E H 0.027295 0.510672 -0.335449 0.067 Uiso 1 1 calc R U . . .
H14F H 0.062409 0.468025 -0.357862 0.067 Uiso 1 1 calc R U . . .
C16A C 0.09432(9) 0.1244(4) -0.1879(3) 0.0304(10) Uani 1 1 d . . . . .
H16D H 0.099170 0.139114 -0.125603 0.046 Uiso 1 1 calc R U . . .
H16E H 0.108341 0.051927 -0.212469 0.046 Uiso 1 1 calc R U . . .
H16F H 0.072795 0.091581 -0.193777 0.046 Uiso 1 1 calc R U . . .
C3A C -0.01337(8) 0.7090(4) 0.0033(3) 0.0265(9) Uani 1 1 d . . . . .
H3A H -0.032161 0.663245 -0.013532 0.032 Uiso 1 1 calc R U . . .
C2A C 0.01531(8) 0.6619(4) -0.0312(2) 0.0192(8) Uani 1 1 d . . . . .
H2A H 0.015436 0.583594 -0.071234 0.023 Uiso 1 1 calc R U . . .
C4A C -0.01382(8) 0.8196(4) 0.0605(3) 0.0244(9) Uani 1 1 d . . . . .
H4A H -0.033022 0.849035 0.085353 0.029 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 O1A 2.015(2) . ?
Pd1 O1B 2.032(2) . ?
Pd1 S1A 2.2241(9) . ?
Pd1 S1B 2.2458(9) . ?
S1A C12A 1.735(4) . ?
S1B C12B 1.739(4) . ?
O1B C11B 1.270(4) . ?
N1A C11A 1.327(4) . ?
N1A C12A 1.348(4) . ?
C12B N2B 1.342(4) . ?
C12B N1B 1.349(4) . ?
N2B C15B 1.467(4) . ?
N2B C13B 1.477(4) . ?
O1A C11A 1.275(4) . ?
N1B C11B 1.326(4) . ?
C6B C7B 1.364(5) . ?
C6B C5B 1.411(5) . ?
C6B H6B 0.9500 . ?
C2B C1B 1.379(5) . ?
C2B C3B 1.401(5) . ?
C2B H2B 0.9500 . ?
C11B C1B 1.495(5) . ?
N2A C12A 1.344(4) . ?
N2A C13A 1.464(4) . ?
N2A C15A 1.472(4) . ?
C3B C4B 1.372(5) . ?
C3B H3B 0.9500 . ?
C10A C9A 1.416(5) . ?
C10A C1A 1.436(5) . ?
C10A C5A 1.438(5) . ?
C13B C14B 1.516(5) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C5A C6A 1.405(5) . ?
C5A C4A 1.419(5) . ?
C9B C8B 1.371(5) . ?
C9B C10B 1.422(5) . ?
C9B H9B 0.9500 . ?
C8B C7B 1.404(5) . ?
C8B H8B 0.9500 . ?
C4B C5B 1.418(5) . ?
C4B H4B 0.9500 . ?
C10B C5B 1.424(5) . ?
C10B C1B 1.432(5) . ?
C1A C2A 1.372(5) . ?
C1A C11A 1.500(5) . ?
C9A C8A 1.369(5) . ?
C9A H9A 0.9500 . ?
C13A C14A 1.515(6) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C7A C6A 1.359(6) . ?
C7A C8A 1.410(5) . ?
C7A H7A 0.9500 . ?
C15B C16B 1.522(5) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C7B H7B 0.9500 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C15A C16A 1.514(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C8A H8A 0.9500 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C6A H6A 0.9500 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C3A C4A 1.349(5) . ?
C3A C2A 1.412(5) . ?
C3A H3A 0.9500 . ?
C2A H2A 0.9500 . ?
C4A H4A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Pd1 O1B 86.53(9) . . ?
O1A Pd1 S1A 93.96(7) . . ?
O1B Pd1 S1A 177.99(7) . . ?
O1A Pd1 S1B 179.10(7) . . ?
O1B Pd1 S1B 92.57(7) . . ?
S1A Pd1 S1B 86.93(3) . . ?
C12A S1A Pd1 108.16(12) . . ?
C12B S1B Pd1 104.65(12) . . ?
C11B O1B Pd1 128.6(2) . . ?
C11A N1A C12A 126.1(3) . . ?
N2B C12B N1B 114.9(3) . . ?
N2B C12B S1B 116.3(3) . . ?
N1B C12B S1B 128.5(3) . . ?
C12B N2B C15B 123.6(3) . . ?
C12B N2B C13B 121.4(3) . . ?
C15B N2B C13B 114.9(3) . . ?
C11A O1A Pd1 130.5(2) . . ?
C11B N1B C12B 125.8(3) . . ?
C7B C6B C5B 121.0(4) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C1B C2B C3B 121.5(3) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B H2B 119.2 . . ?
O1B C11B N1B 130.0(3) . . ?
O1B C11B C1B 115.9(3) . . ?
N1B C11B C1B 114.0(3) . . ?
C12A N2A C13A 122.0(3) . . ?
C12A N2A C15A 122.8(3) . . ?
C13A N2A C15A 115.2(3) . . ?
C4B C3B C2B 120.0(3) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C9A C10A C1A 125.1(3) . . ?
C9A C10A C5A 117.4(3) . . ?
C1A C10A C5A 117.5(3) . . ?
N2B C13B C14B 112.7(3) . . ?
N2B C13B H13A 109.1 . . ?
C14B C13B H13A 109.1 . . ?
N2B C13B H13B 109.1 . . ?
C14B C13B H13B 109.1 . . ?
H13A C13B H13B 107.8 . . ?
C6A C5A C4A 120.8(3) . . ?
C6A C5A C10A 119.4(3) . . ?
C4A C5A C10A 119.8(3) . . ?
C8B C9B C10B 121.0(3) . . ?
C8B C9B H9B 119.5 . . ?
C10B C9B H9B 119.5 . . ?
C9B C8B C7B 120.8(4) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C3B C4B C5B 120.6(3) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C9B C10B C5B 117.6(3) . . ?
C9B C10B C1B 124.1(3) . . ?
C5B C10B C1B 118.3(3) . . ?
C2A C1A C10A 119.5(3) . . ?
C2A C1A C11A 117.1(3) . . ?
C10A C1A C11A 123.0(3) . . ?
N2A C12A N1A 114.7(3) . . ?
N2A C12A S1A 115.2(3) . . ?
N1A C12A S1A 130.1(3) . . ?
C8A C9A C10A 121.1(4) . . ?
C8A C9A H9A 119.5 . . ?
C10A C9A H9A 119.5 . . ?
N2A C13A C14A 110.4(3) . . ?
N2A C13A H13C 109.6 . . ?
C14A C13A H13C 109.6 . . ?
N2A C13A H13D 109.6 . . ?
C14A C13A H13D 109.6 . . ?
H13C C13A H13D 108.1 . . ?
C6A C7A C8A 119.2(4) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
N2B C15B C16B 111.9(3) . . ?
N2B C15B H15A 109.2 . . ?
C16B C15B H15A 109.2 . . ?
N2B C15B H15B 109.2 . . ?
C16B C15B H15B 109.2 . . ?
H15A C15B H15B 107.9 . . ?
C6B C7B C8B 119.8(4) . . ?
C6B C7B H7B 120.1 . . ?
C8B C7B H7B 120.1 . . ?
C2B C1B C10B 119.8(3) . . ?
C2B C1B C11B 117.8(3) . . ?
C10B C1B C11B 122.2(3) . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
N2A C15A C16A 111.8(3) . . ?
N2A C15A H15C 109.3 . . ?
C16A C15A H15C 109.3 . . ?
N2A C15A H15D 109.3 . . ?
C16A C15A H15D 109.3 . . ?
H15C C15A H15D 107.9 . . ?
C9A C8A C7A 121.0(4) . . ?
C9A C8A H8A 119.5 . . ?
C7A C8A H8A 119.5 . . ?
C6B C5B C4B 120.4(3) . . ?
C6B C5B C10B 119.8(3) . . ?
C4B C5B C10B 119.8(3) . . ?
O1A C11A N1A 129.8(3) . . ?
O1A C11A C1A 115.1(3) . . ?
N1A C11A C1A 115.0(3) . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C7A C6A C5A 121.8(4) . . ?
C7A C6A H6A 119.1 . . ?
C5A C6A H6A 119.1 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C4A C3A C2A 119.3(4) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C1A C2A C3A 122.4(4) . . ?
C1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
C3A C4A C5A 121.3(3) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?

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 S1B C12B N2B 154.4(2) . . . . ?
Pd1 S1B C12B N1B -31.8(3) . . . . ?
N1B C12B N2B C15B 179.1(3) . . . . ?
S1B C12B N2B C15B -6.2(4) . . . . ?
N1B C12B N2B C13B -1.5(4) . . . . ?
S1B C12B N2B C13B 173.2(2) . . . . ?
N2B C12B N1B C11B -175.6(3) . . . . ?
S1B C12B N1B C11B 10.5(5) . . . . ?
Pd1 O1B C11B N1B -0.1(5) . . . . ?
Pd1 O1B C11B C1B -176.9(2) . . . . ?
C12B N1B C11B O1B 11.5(6) . . . . ?
C12B N1B C11B C1B -171.7(3) . . . . ?
C1B C2B C3B C4B 0.6(5) . . . . ?
C12B N2B C13B C14B 91.1(4) . . . . ?
C15B N2B C13B C14B -89.4(4) . . . . ?
C9A C10A C5A C6A -4.2(5) . . . . ?
C1A C10A C5A C6A 178.0(3) . . . . ?
C9A C10A C5A C4A 175.0(3) . . . . ?
C1A C10A C5A C4A -2.9(5) . . . . ?
C10B C9B C8B C7B -1.6(5) . . . . ?
C2B C3B C4B C5B -2.0(5) . . . . ?
C8B C9B C10B C5B -1.4(5) . . . . ?
C8B C9B C10B C1B -179.2(3) . . . . ?
C9A C10A C1A C2A -172.9(3) . . . . ?
C5A C10A C1A C2A 4.8(5) . . . . ?
C9A C10A C1A C11A 14.1(6) . . . . ?
C5A C10A C1A C11A -168.2(3) . . . . ?
C13A N2A C12A N1A 1.6(5) . . . . ?
C15A N2A C12A N1A -178.4(3) . . . . ?
C13A N2A C12A S1A 179.2(3) . . . . ?
C15A N2A C12A S1A -0.8(5) . . . . ?
C11A N1A C12A N2A 172.4(3) . . . . ?
C11A N1A C12A S1A -4.8(6) . . . . ?
Pd1 S1A C12A N2A 177.1(2) . . . . ?
Pd1 S1A C12A N1A -5.7(4) . . . . ?
C1A C10A C9A C8A -179.1(3) . . . . ?
C5A C10A C9A C8A 3.2(5) . . . . ?
C12A N2A C13A C14A 87.5(4) . . . . ?
C15A N2A C13A C14A -92.5(4) . . . . ?
C12B N2B C15B C16B 88.5(4) . . . . ?
C13B N2B C15B C16B -90.9(3) . . . . ?
C5B C6B C7B C8B -0.9(6) . . . . ?
C9B C8B C7B C6B 2.8(6) . . . . ?
C3B C2B C1B C10B 1.0(5) . . . . ?
C3B C2B C1B C11B -174.9(3) . . . . ?
C9B C10B C1B C2B 176.5(3) . . . . ?
C5B C10B C1B C2B -1.3(5) . . . . ?
C9B C10B C1B C11B -7.8(5) . . . . ?
C5B C10B C1B C11B 174.4(3) . . . . ?
O1B C11B C1B C2B 139.1(3) . . . . ?
N1B C11B C1B C2B -38.3(4) . . . . ?
O1B C11B C1B C10B -36.7(4) . . . . ?
N1B C11B C1B C10B 146.0(3) . . . . ?
C12A N2A C15A C16A 89.5(4) . . . . ?
C13A N2A C15A C16A -90.5(4) . . . . ?
C10A C9A C8A C7A 0.3(6) . . . . ?
C6A C7A C8A C9A -3.0(6) . . . . ?
C7B C6B C5B C4B 179.1(3) . . . . ?
C7B C6B C5B C10B -2.2(5) . . . . ?
C3B C4B C5B C6B -179.6(3) . . . . ?
C3B C4B C5B C10B 1.7(5) . . . . ?
C9B C10B C5B C6B 3.3(5) . . . . ?
C1B C10B C5B C6B -178.8(3) . . . . ?
C9B C10B C5B C4B -178.0(3) . . . . ?
C1B C10B C5B C4B -0.1(5) . . . . ?
Pd1 O1A C11A N1A 1.9(6) . . . . ?
Pd1 O1A C11A C1A 177.4(2) . . . . ?
C12A N1A C11A O1A 8.3(6) . . . . ?
C12A N1A C11A C1A -167.2(3) . . . . ?
C2A C1A C11A O1A -152.8(3) . . . . ?
C10A C1A C11A O1A 20.3(5) . . . . ?
C2A C1A C11A N1A 23.3(5) . . . . ?
C10A C1A C11A N1A -163.5(3) . . . . ?
C8A C7A C6A C5A 1.9(6) . . . . ?
C4A C5A C6A C7A -177.4(4) . . . . ?
C10A C5A C6A C7A 1.7(6) . . . . ?
C10A C1A C2A C3A -3.3(6) . . . . ?
C11A C1A C2A C3A 170.1(3) . . . . ?
C4A C3A C2A C1A -0.3(6) . . . . ?
C2A C3A C4A C5A 2.3(6) . . . . ?
C6A C5A C4A C3A 178.5(4) . . . . ?
C10A C5A C4A C3A -0.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16B H16A S1B 0.98 2.93 3.446(4) 113.8 .
C16A H16D S1A 0.98 3.00 3.467(4) 110.3 .

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_C_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1403031'
loop_
_audit_author_name
_audit_author_address
'Henry Nkabyo'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
trans-bis(N,N-diethyl-N?-1-naphthoylthioureato-S,N)palladium(II)
_chemical_name_common            ?
_chemical_melting_point          187-189
_chemical_formula_moiety         'C32 H34 N4 O2 Pd S2'
_chemical_formula_sum            'C32 H34 N4 O2 Pd S2'
_chemical_formula_weight         677.15

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.471(3)
_cell_length_b                   7.397(2)
_cell_length_c                   15.924(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.975(4)
_cell_angle_gamma                90
_cell_volume                     1467.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1697
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.59

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.533
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.811
_exptl_transmission_factor_max   0.892
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'symmetry-related measurement'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_ambient_pressure         101.3
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_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            8640
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3387
_reflns_number_gt                2744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_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     
'w=1/[σ²(Fo²)+(0.0326P)²+0.1471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3387
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Pd1 Pd 0.500000 0.000000 0.500000 0.01042(9) Uani 1 2 d S . P . .
S1 S 0.37075(5) -0.22640(10) 0.48816(5) 0.01409(16) Uani 1 1 d . . . . .
N1 N 0.39708(17) 0.0262(3) 0.59557(15) 0.0125(5) Uani 1 1 d . . . . .
O1 O 0.39584(16) -0.0249(3) 0.73773(13) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.3258(2) -0.1084(4) 0.57419(17) 0.0134(6) Uani 1 1 d . . . . .
C5 C 0.6245(2) 0.4014(4) 0.78284(18) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.4258(2) 0.0651(4) 0.67875(18) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.23311(17) -0.1393(3) 0.60785(15) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.5967(2) 0.5574(4) 0.7348(2) 0.0191(7) Uani 1 1 d . . . . .
H4 H 0.629501 0.667153 0.748526 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4936(2) 0.2300(4) 0.69485(17) 0.0129(6) Uani 1 1 d . . . . .
C9 C 0.6045(2) 0.0817(4) 0.81243(19) 0.0188(6) Uani 1 1 d . . . . .
H9 H 0.571926 -0.029444 0.801326 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5721(2) 0.2349(4) 0.76332(18) 0.0139(6) Uani 1 1 d . . . . .
C6 C 0.7044(2) 0.4086(5) 0.84955(19) 0.0218(7) Uani 1 1 d . . . . .
H6 H 0.738489 0.517849 0.862201 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1668(2) -0.2970(4) 0.58003(19) 0.0191(7) Uani 1 1 d . . . . .
H13A H 0.136799 -0.353067 0.628611 0.023 Uiso 1 1 calc R U . . .
H13B H 0.212077 -0.385479 0.554121 0.023 Uiso 1 1 calc R U . . .
C2 C 0.4719(2) 0.3845(4) 0.64845(18) 0.0164(6) Uani 1 1 d . . . . .
H2 H 0.422657 0.379539 0.602620 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6826(2) 0.0948(5) 0.8756(2) 0.0241(7) Uani 1 1 d . . . . .
H8 H 0.703118 -0.007993 0.905950 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1800(2) -0.0114(4) 0.6647(2) 0.0238(7) Uani 1 1 d . . . . .
H15A H 0.222943 -0.001597 0.717016 0.029 Uiso 1 1 calc R U . . .
H15B H 0.110384 -0.059454 0.677512 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5230(2) 0.5494(4) 0.6692(2) 0.0195(7) Uani 1 1 d . . . . .
H3 H 0.506186 0.652706 0.637939 0.023 Uiso 1 1 calc R U . . .
C14 C 0.0766(2) -0.2427(4) 0.5179(2) 0.0260(7) Uani 1 1 d . . . . .
H14A H 0.027930 -0.163815 0.544949 0.039 Uiso 1 1 calc R U . . .
H14B H 0.038808 -0.348721 0.498049 0.039 Uiso 1 1 calc R U . . .
H14C H 0.105795 -0.180990 0.471178 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7321(2) 0.2595(5) 0.8952(2) 0.0263(8) Uani 1 1 d . . . . .
H7 H 0.783711 0.267054 0.939357 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1652(2) 0.1746(4) 0.6267(2) 0.0305(8) Uani 1 1 d . . . . .
H16A H 0.234186 0.229610 0.620954 0.046 Uiso 1 1 calc R U . . .
H16B H 0.123541 0.247698 0.662633 0.046 Uiso 1 1 calc R U . . .
H16C H 0.128619 0.164602 0.572364 0.046 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 N1 2.050(2) . ?
Pd1 N1 2.050(2) 3_656 ?
Pd1 S1 2.3253(8) . ?
Pd1 S1 2.3253(8) 3_656 ?
S1 C12 1.742(3) . ?
N1 C12 1.366(3) . ?
N1 C11 1.384(4) . ?
O1 C11 1.225(3) . ?
C12 N2 1.319(3) . ?
C5 C4 1.418(4) . ?
C5 C6 1.419(4) . ?
C5 C10 1.421(4) . ?
C11 C1 1.499(4) . ?
N2 C13 1.484(3) . ?
N2 C15 1.488(4) . ?
C4 C3 1.357(4) . ?
C4 H4 0.9300 . ?
C1 C2 1.380(4) . ?
C1 C10 1.428(4) . ?
C9 C8 1.366(4) . ?
C9 C10 1.423(4) . ?
C9 H9 0.9300 . ?
C6 C7 1.356(4) . ?
C6 H6 0.9300 . ?
C13 C14 1.514(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C2 C3 1.407(4) . ?
C2 H2 0.9300 . ?
C8 C7 1.394(4) . ?
C8 H8 0.9300 . ?
C15 C16 1.510(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 H3 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
N1 Pd1 N1 180.0 . 3_656 ?
N1 Pd1 S1 70.74(6) . . ?
N1 Pd1 S1 109.26(6) 3_656 . ?
N1 Pd1 S1 109.26(6) . 3_656 ?
N1 Pd1 S1 70.74(6) 3_656 3_656 ?
S1 Pd1 S1 180.0 . 3_656 ?
C12 S1 Pd1 79.95(9) . . ?
C12 N1 C11 121.5(2) . . ?
C12 N1 Pd1 99.84(17) . . ?
C11 N1 Pd1 126.08(18) . . ?
N2 C12 N1 126.7(3) . . ?
N2 C12 S1 123.9(2) . . ?
N1 C12 S1 109.21(19) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C10 119.4(3) . . ?
C6 C5 C10 119.6(3) . . ?
O1 C11 N1 123.1(3) . . ?
O1 C11 C1 120.2(3) . . ?
N1 C11 C1 116.6(2) . . ?
C12 N2 C13 120.1(2) . . ?
C12 N2 C15 124.3(2) . . ?
C13 N2 C15 115.0(2) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C2 C1 C10 119.7(3) . . ?
C2 C1 C11 119.3(2) . . ?
C10 C1 C11 120.6(2) . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 117.1(3) . . ?
C5 C10 C1 118.6(3) . . ?
C9 C10 C1 124.3(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N2 C13 C14 111.7(2) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N2 C15 C16 112.6(3) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
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 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
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 . . ?

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
C11 N1 C12 N2 45.7(4) . . . . ?
Pd1 N1 C12 N2 -170.4(3) . . . . ?
C11 N1 C12 S1 -138.9(2) . . . . ?
Pd1 N1 C12 S1 4.94(19) . . . . ?
Pd1 S1 C12 N2 171.1(3) . . . . ?
Pd1 S1 C12 N1 -4.36(17) . . . . ?
C12 N1 C11 O1 5.3(4) . . . . ?
Pd1 N1 C11 O1 -128.7(2) . . . . ?
C12 N1 C11 C1 -172.5(2) . . . . ?
Pd1 N1 C11 C1 53.5(3) . . . . ?
N1 C12 N2 C13 -177.2(3) . . . . ?
S1 C12 N2 C13 8.1(4) . . . . ?
N1 C12 N2 C15 12.1(5) . . . . ?
S1 C12 N2 C15 -162.6(2) . . . . ?
C6 C5 C4 C3 177.7(3) . . . . ?
C10 C5 C4 C3 -1.8(4) . . . . ?
O1 C11 C1 C2 -137.4(3) . . . . ?
N1 C11 C1 C2 40.4(4) . . . . ?
O1 C11 C1 C10 35.8(4) . . . . ?
N1 C11 C1 C10 -146.4(3) . . . . ?
C4 C5 C10 C9 178.8(2) . . . . ?
C6 C5 C10 C9 -0.7(4) . . . . ?
C4 C5 C10 C1 0.8(4) . . . . ?
C6 C5 C10 C1 -178.7(3) . . . . ?
C8 C9 C10 C5 0.0(4) . . . . ?
C8 C9 C10 C1 178.0(3) . . . . ?
C2 C1 C10 C5 1.3(4) . . . . ?
C11 C1 C10 C5 -171.9(2) . . . . ?
C2 C1 C10 C9 -176.7(3) . . . . ?
C11 C1 C10 C9 10.2(4) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C10 C5 C6 C7 0.1(4) . . . . ?
C12 N2 C13 C14 -100.0(3) . . . . ?
C15 N2 C13 C14 71.5(3) . . . . ?
C10 C1 C2 C3 -2.4(4) . . . . ?
C11 C1 C2 C3 170.9(2) . . . . ?
C10 C9 C8 C7 1.2(5) . . . . ?
C12 N2 C15 C16 54.1(4) . . . . ?
C13 N2 C15 C16 -117.0(3) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C9 C8 C7 C6 -1.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A O1 0.97 2.53 3.480(4) 166.3 2_546
C15 H15A O1 0.97 2.17 2.878(4) 128.6 .
C16 H16A N1 0.96 2.58 3.156(4) 119.0 .
C16 H16B O1 0.96 2.33 3.218(4) 152.9 2_556

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.103


_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_C_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1403032'
loop_
_audit_author_name
_audit_author_address
'Henry Nkabyo'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
trans-bis(N,N-diethyl-N?-1-naphthoylthioureato)palladium(II)
_chemical_name_common            ?
_chemical_melting_point          174-176
_chemical_formula_moiety         'C32 H34 N4 O2 Pd S2'
_chemical_formula_sum            'C32 H34 N4 O2 Pd S2'
_chemical_formula_weight         677.15

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'

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

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

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

_cell_length_a                   11.6405(15)
_cell_length_b                   8.4440(11)
_cell_length_c                   14.7953(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.132(2)
_cell_angle_gamma                90
_cell_volume                     1445.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4040
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.20

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.555
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.804
_exptl_transmission_factor_max   0.877
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'symmetry-related measurement'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_pressure         101.3
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_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            8501
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         28.205
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3344
_reflns_number_gt                2857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_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     
'w=1/[σ²(Fo²)+(0.0308P)²+0.5347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3344
_refine_ls_number_parameters     230
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.073
_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
Pd1 Pd 0.500000 0.000000 0.000000 0.01183(7) Uani 1 2 d S . P . .
O1 O 0.66147(10) 0.02028(15) 0.05572(9) 0.0201(3) Uani 1 1 d . . . . .
C10 C 1.01959(14) 0.1167(2) 0.10231(12) 0.0193(4) Uani 1 1 d . . . . .
C3 C 1.00941(16) -0.0430(3) 0.23666(13) 0.0251(4) Uani 1 1 d . . . . .
H3 H 1.046724 -0.100203 0.286755 0.030 Uiso 1 1 calc R U . . .
C11 C 0.70194(14) 0.0418(2) 0.13883(11) 0.0150(3) Uani 1 1 d D . . . .
C1 C 0.83156(14) 0.0505(2) 0.15270(12) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.89654(14) 0.1306(2) 0.08939(12) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.88819(15) -0.0302(2) 0.22512(12) 0.0205(4) Uani 1 1 d . . . . .
H2 H 0.844415 -0.078422 0.268276 0.025 Uiso 1 1 calc R U . . .
C4 C 1.07304(16) 0.0272(2) 0.17558(14) 0.0235(4) Uani 1 1 d . . . . .
H4 H 1.154685 0.015589 0.182488 0.028 Uiso 1 1 calc R U . . .
C5 C 1.08615(15) 0.1932(2) 0.03994(13) 0.0244(4) Uani 1 1 d . . . . .
H5 H 1.167742 0.180948 0.046678 0.029 Uiso 1 1 calc R U . . .
C7 C 0.91404(16) 0.3015(2) -0.04014(13) 0.0258(4) Uani 1 1 d . . . . .
H7 H 0.878787 0.366730 -0.087575 0.031 Uiso 1 1 calc R U . . .
C12A C 0.5410(16) 0.0560(17) 0.2208(11) 0.0149(7) Uani 0.288(6) 1 d D . P A 1
C8 C 0.84696(15) 0.2259(2) 0.01683(12) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.765381 0.237634 0.007505 0.025 Uiso 1 1 calc R U . . .
C6 C 1.03539(16) 0.2835(2) -0.02904(14) 0.0277(4) Uani 1 1 d . . . . .
H6 H 1.081346 0.334423 -0.069747 0.033 Uiso 1 1 calc R U . . .
C13B C 0.5949(4) 0.0651(4) 0.3838(3) 0.0149(7) Uani 0.712(6) 1 d D . P A 2
H13A H 0.555849 0.118644 0.431622 0.018 Uiso 0.712(6) 1 calc R U P A 2
H13B H 0.652782 0.139115 0.363314 0.018 Uiso 0.712(6) 1 calc R U P A 2
C14B C 0.6555(12) -0.0836(12) 0.4230(10) 0.0225(13) Uani 0.712(6) 1 d . . P A 2
H14A H 0.712098 -0.054517 0.474156 0.034 Uiso 0.712(6) 1 calc R U P A 2
H14B H 0.598348 -0.156106 0.444101 0.034 Uiso 0.712(6) 1 calc R U P A 2
H14C H 0.695149 -0.135664 0.375887 0.034 Uiso 0.712(6) 1 calc R U P A 2
C15B C 0.3919(3) -0.0093(4) 0.33030(18) 0.0176(7) Uani 0.712(6) 1 d D . P A 2
H15A H 0.397487 -0.061242 0.390584 0.021 Uiso 0.712(6) 1 calc R U P A 2
H15B H 0.353113 -0.083568 0.285128 0.021 Uiso 0.712(6) 1 calc R U P A 2
C16B C 0.3203(3) 0.1399(3) 0.33275(18) 0.0222(7) Uani 0.712(6) 1 d . . P A 2
H16A H 0.243117 0.112815 0.348791 0.033 Uiso 0.712(6) 1 calc R U P A 2
H16B H 0.357782 0.212895 0.378210 0.033 Uiso 0.712(6) 1 calc R U P A 2
H16C H 0.313438 0.190584 0.272826 0.033 Uiso 0.712(6) 1 calc R U P A 2
S1A S 0.4236(9) 0.0271(9) 0.1354(7) 0.0164(4) Uani 0.288(6) 1 d . . P A 1
S1B S 0.4252(3) -0.0034(4) 0.1360(3) 0.0164(4) Uani 0.712(6) 1 d . . P A 2
C16A C 0.3311(7) -0.0529(8) 0.3428(5) 0.0233(18) Uani 0.288(6) 1 d D . P A 1
H16D H 0.250851 -0.036634 0.355177 0.035 Uiso 0.288(6) 1 calc R U P A 1
H16E H 0.332701 -0.122338 0.289893 0.035 Uiso 0.288(6) 1 calc R U P A 1
H16F H 0.374724 -0.102088 0.395823 0.035 Uiso 0.288(6) 1 calc R U P A 1
C15A C 0.3846(6) 0.1041(9) 0.3238(4) 0.0169(17) Uani 0.288(6) 1 d D . P A 1
H15C H 0.338786 0.154060 0.271123 0.020 Uiso 0.288(6) 1 calc R U P A 1
H15D H 0.380772 0.174292 0.376958 0.020 Uiso 0.288(6) 1 calc R U P A 1
N2A N 0.5079(6) 0.0916(10) 0.3040(5) 0.0107(15) Uani 0.288(6) 1 d D . P A 1
N2B N 0.5090(3) 0.0252(4) 0.3064(2) 0.0147(6) Uani 0.712(6) 1 d D . P A 2
C13A C 0.6021(10) 0.1091(12) 0.3804(7) 0.0149(7) Uani 0.288(6) 1 d D . P A 1
H13C H 0.572445 0.170371 0.430056 0.018 Uiso 0.288(6) 1 calc R U P A 1
H13D H 0.666624 0.169677 0.358793 0.018 Uiso 0.288(6) 1 calc R U P A 1
C12B C 0.5353(6) 0.0261(6) 0.2206(4) 0.0149(7) Uani 0.712(6) 1 d D . P A 2
C14A C 0.647(3) -0.048(2) 0.417(2) 0.016(3) Uani 0.288(6) 1 d D . P A 1
H14D H 0.708093 -0.030342 0.466899 0.024 Uiso 0.288(6) 1 calc R U P A 1
H14E H 0.583605 -0.107584 0.439918 0.024 Uiso 0.288(6) 1 calc R U P A 1
H14F H 0.677794 -0.108278 0.368647 0.024 Uiso 0.288(6) 1 calc R U P A 1
N1A N 0.653(3) 0.073(3) 0.2138(14) 0.0107(10) Uani 0.288(6) 1 d D . P A 1
N1B N 0.6496(10) 0.0439(8) 0.2135(5) 0.0107(10) Uani 0.712(6) 1 d D . P A 2


_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 O1 1.9775(12) 3_655 ?
Pd1 O1 1.9775(12) . ?
Pd1 S1B 2.277(4) . ?
Pd1 S1B 2.277(4) 3_655 ?
Pd1 S1A 2.288(11) 3_655 ?
Pd1 S1A 2.288(11) . ?
O1 C11 1.282(2) . ?
C10 C4 1.411(3) . ?
C10 C5 1.422(3) . ?
C10 C9 1.429(2) . ?
C3 C4 1.364(3) . ?
C3 C2 1.407(3) . ?
C3 H3 0.9500 . ?
C11 N1B 1.318(4) . ?
C11 N1A 1.324(9) . ?
C11 C1 1.503(2) . ?
C1 C2 1.377(3) . ?
C1 C9 1.435(2) . ?
C9 C8 1.415(2) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.358(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.367(2) . ?
C7 C6 1.413(3) . ?
C7 H7 0.9500 . ?
C12A N1A 1.33(3) . ?
C12A N2A 1.362(15) . ?
C12A S1A 1.78(2) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C13B N2B 1.476(4) . ?
C13B C14B 1.524(7) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C15B N2B 1.472(4) . ?
C15B C16B 1.513(4) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
S1B C12B 1.711(8) . ?
C16A C15A 1.505(7) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C15A N2A 1.498(8) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
N2A C13A 1.496(8) . ?
N2B C12B 1.338(6) . ?
C13A C14A 1.505(10) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C12B N1B 1.355(12) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 O1 180.0 3_655 . ?
O1 Pd1 S1B 86.05(11) 3_655 . ?
O1 Pd1 S1B 93.95(11) . . ?
O1 Pd1 S1B 93.95(11) 3_655 3_655 ?
O1 Pd1 S1B 86.05(11) . 3_655 ?
S1B Pd1 S1B 180.0 . 3_655 ?
O1 Pd1 S1A 93.9(3) 3_655 3_655 ?
O1 Pd1 S1A 86.1(3) . 3_655 ?
O1 Pd1 S1A 86.1(3) 3_655 . ?
O1 Pd1 S1A 93.9(3) . . ?
S1A Pd1 S1A 180.0(5) 3_655 . ?
C11 O1 Pd1 130.37(11) . . ?
C4 C10 C5 121.07(16) . . ?
C4 C10 C9 120.01(16) . . ?
C5 C10 C9 118.92(17) . . ?
C4 C3 C2 119.66(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O1 C11 N1B 130.6(5) . . ?
O1 C11 N1A 133.3(15) . . ?
O1 C11 C1 113.50(15) . . ?
N1B C11 C1 115.6(6) . . ?
N1A C11 C1 112.8(14) . . ?
C2 C1 C9 119.96(16) . . ?
C2 C1 C11 118.18(16) . . ?
C9 C1 C11 121.71(15) . . ?
C8 C9 C10 118.03(16) . . ?
C8 C9 C1 124.26(16) . . ?
C10 C9 C1 117.68(16) . . ?
C1 C2 C3 121.52(17) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C3 C4 C10 121.06(17) . . ?
C3 C4 H4 119.5 . . ?
C10 C4 H4 119.5 . . ?
C6 C5 C10 121.29(17) . . ?
C6 C5 H5 119.4 . . ?
C10 C5 H5 119.4 . . ?
C8 C7 C6 120.53(18) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1A C12A N2A 114.9(14) . . ?
N1A C12A S1A 130.3(15) . . ?
N2A C12A S1A 113.8(12) . . ?
C7 C8 C9 121.33(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C5 C6 C7 119.83(18) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N2B C13B C14B 110.8(6) . . ?
N2B C13B H13A 109.5 . . ?
C14B C13B H13A 109.5 . . ?
N2B C13B H13B 109.5 . . ?
C14B C13B H13B 109.5 . . ?
H13A C13B H13B 108.1 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
N2B C15B C16B 111.6(3) . . ?
N2B C15B H15A 109.3 . . ?
C16B C15B H15A 109.3 . . ?
N2B C15B H15B 109.3 . . ?
C16B C15B H15B 109.3 . . ?
H15A C15B H15B 108.0 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C12A S1A Pd1 107.2(7) . . ?
C12B S1B Pd1 108.5(3) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N2A C15A C16A 113.5(8) . . ?
N2A C15A H15C 108.9 . . ?
C16A C15A H15C 108.9 . . ?
N2A C15A H15D 108.9 . . ?
C16A C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
C12A N2A C13A 116.7(11) . . ?
C12A N2A C15A 124.2(8) . . ?
C13A N2A C15A 119.0(7) . . ?
C12B N2B C15B 122.7(3) . . ?
C12B N2B C13B 122.0(4) . . ?
C15B N2B C13B 115.3(3) . . ?
N2A C13A C14A 112.6(15) . . ?
N2A C13A H13C 109.1 . . ?
C14A C13A H13C 109.1 . . ?
N2A C13A H13D 109.1 . . ?
C14A C13A H13D 109.1 . . ?
H13C C13A H13D 107.8 . . ?
N2B C12B N1B 113.6(6) . . ?
N2B C12B S1B 117.6(5) . . ?
N1B C12B S1B 128.7(6) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11 N1A C12A 124(2) . . ?
C11 N1B C12B 127.5(9) . . ?

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 O1 C11 N1B 6.4(5) . . . . ?
Pd1 O1 C11 N1A -7.8(14) . . . . ?
Pd1 O1 C11 C1 179.92(11) . . . . ?
O1 C11 C1 C2 -136.27(17) . . . . ?
N1B C11 C1 C2 38.3(4) . . . . ?
N1A C11 C1 C2 49.8(11) . . . . ?
O1 C11 C1 C9 39.3(2) . . . . ?
N1B C11 C1 C9 -146.1(4) . . . . ?
N1A C11 C1 C9 -134.6(11) . . . . ?
C4 C10 C9 C8 177.91(17) . . . . ?
C5 C10 C9 C8 -2.6(3) . . . . ?
C4 C10 C9 C1 -0.3(3) . . . . ?
C5 C10 C9 C1 179.23(16) . . . . ?
C2 C1 C9 C8 -175.25(18) . . . . ?
C11 C1 C9 C8 9.2(3) . . . . ?
C2 C1 C9 C10 2.8(3) . . . . ?
C11 C1 C9 C10 -172.69(16) . . . . ?
C9 C1 C2 C3 -3.1(3) . . . . ?
C11 C1 C2 C3 172.58(17) . . . . ?
C4 C3 C2 C1 0.7(3) . . . . ?
C2 C3 C4 C10 2.0(3) . . . . ?
C5 C10 C4 C3 178.38(19) . . . . ?
C9 C10 C4 C3 -2.1(3) . . . . ?
C4 C10 C5 C6 -177.95(19) . . . . ?
C9 C10 C5 C6 2.5(3) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C10 C9 C8 C7 0.7(3) . . . . ?
C1 C9 C8 C7 178.75(18) . . . . ?
C10 C5 C6 C7 -0.5(3) . . . . ?
C8 C7 C6 C5 -1.5(3) . . . . ?
N1A C12A S1A Pd1 5(2) . . . . ?
N2A C12A S1A Pd1 173.1(9) . . . . ?
N1A C12A N2A C13A -13(2) . . . . ?
S1A C12A N2A C13A 176.8(6) . . . . ?
N1A C12A N2A C15A 170.6(14) . . . . ?
S1A C12A N2A C15A 0.7(16) . . . . ?
C16A C15A N2A C12A 83.5(11) . . . . ?
C16A C15A N2A C13A -92.6(8) . . . . ?
C16B C15B N2B C12B -90.1(4) . . . . ?
C16B C15B N2B C13B 87.5(3) . . . . ?
C14B C13B N2B C12B -92.5(7) . . . . ?
C14B C13B N2B C15B 89.8(7) . . . . ?
C12A N2A C13A C14A -78.7(17) . . . . ?
C15A N2A C13A C14A 97.6(15) . . . . ?
C15B N2B C12B N1B -173.5(5) . . . . ?
C13B N2B C12B N1B 9.0(7) . . . . ?
C15B N2B C12B S1B 3.7(6) . . . . ?
C13B N2B C12B S1B -173.8(2) . . . . ?
Pd1 S1B C12B N2B -178.8(3) . . . . ?
Pd1 S1B C12B N1B -2.1(6) . . . . ?
O1 C11 N1A C12A 15(3) . . . . ?
C1 C11 N1A C12A -172.4(18) . . . . ?
N2A C12A N1A C11 178.9(17) . . . . ?
S1A C12A N1A C11 -13(3) . . . . ?
O1 C11 N1B C12B -1.4(10) . . . . ?
C1 C11 N1B C12B -174.8(6) . . . . ?
N2B C12B N1B C11 176.5(6) . . . . ?
S1B C12B N1B C11 -0.3(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16B H16C S1B 0.98 3.01 3.491(5) 111.8 .
C16A H16E S1A 0.98 2.91 3.427(13) 114.1 .
C16A H16E N1A 0.98 2.58 3.28(2) 128.3 2_645

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 'Vapour deposition'
