# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1970548'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-04-09 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         'C37 H41 N3 O4 Pd S2'
_chemical_formula_sum            'C37 H41 N3 O4 Pd S2'
_chemical_formula_weight         762.25

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 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0140 0.9845 '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'

_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                   15.158(3)
_cell_length_b                   11.271(2)
_cell_length_c                   20.489(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.62(3)
_cell_angle_gamma                90
_cell_volume                     3483.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    728
_cell_measurement_theta_min      1.329
_cell_measurement_theta_max      30.963

_exptl_crystal_description       'Thin rods'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47816
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         30.963
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11174
_reflns_number_gt                8912
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic thermal motion
modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+1.5122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11174
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_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
Pd_1 Pd 0.31529(2) 0.30034(2) 0.60064(2) 0.02936(5) Uani 1 1 d . . . . .
N1_2 N 0.42372(12) 0.17743(15) 0.60323(8) 0.0330(3) Uani 1 1 d . . . . .
N2_2 N 0.40501(12) 0.31135(15) 0.48202(8) 0.0339(3) Uani 1 1 d . . . . .
N3_2 N 0.26674(12) 0.30117(14) 0.44857(8) 0.0317(3) Uani 1 1 d . . . . .
C7_2 C 0.32345(13) 0.30722(17) 0.50322(9) 0.0301(3) Uani 1 1 d . . . . .
C2_2 C 0.49196(14) 0.20107(19) 0.56762(10) 0.0354(4) Uani 1 1 d . . . . .
C10_2 C 0.17209(14) 0.28565(18) 0.44520(9) 0.0337(4) Uani 1 1 d . . . . .
C6_2 C 0.56490(16) 0.1271(2) 0.56834(12) 0.0425(5) Uani 1 1 d . . . . .
H6_2 H 0.612700 0.146206 0.543512 0.051 Uiso 1 1 calc R U . . .
C3_2 C 0.42606(15) 0.07667(18) 0.63855(10) 0.0360(4) Uani 1 1 d . . . . .
H3_2 H 0.377436 0.058573 0.662758 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.11740(15) 0.3776(2) 0.41848(10) 0.0377(4) Uani 1 1 d . . . . .
C16_2 C 0.15204(17) 0.4980(2) 0.40157(10) 0.0404(5) Uani 1 1 d . . . . .
H16_2 H 0.214390 0.504916 0.422212 0.048 Uiso 1 1 calc R U . . .
C8_2 C 0.31293(16) 0.29885(19) 0.39316(9) 0.0373(4) Uani 1 1 d . . . . .
H8_2 H 0.288042 0.293750 0.348863 0.045 Uiso 1 1 calc R U . . .
C4_2 C 0.49668(16) -0.0017(2) 0.64095(11) 0.0414(5) Uani 1 1 d . . . . .
H4_2 H 0.496310 -0.072101 0.666388 0.050 Uiso 1 1 calc R U . . .
C1_2 C 0.48567(14) 0.3129(2) 0.52718(11) 0.0380(4) Uani 1 1 d . . . . .
H1A_2 H 0.485043 0.382765 0.556432 0.046 Uiso 1 1 calc R U . . .
H1B_2 H 0.538054 0.319371 0.502087 0.046 Uiso 1 1 calc R U . . .
C19_2 C 0.19578(17) 0.0790(2) 0.49651(12) 0.0426(5) Uani 1 1 d . . . . .
H19_2 H 0.259156 0.104087 0.497319 0.051 Uiso 1 1 calc R U . . .
C9_2 C 0.39959(16) 0.3052(2) 0.41440(10) 0.0390(4) Uani 1 1 d . . . . .
H9_2 H 0.447753 0.305429 0.388015 0.047 Uiso 1 1 calc R U . . .
C15_2 C 0.13863(16) 0.1770(2) 0.46450(11) 0.0387(4) Uani 1 1 d . . . . .
C12_2 C 0.02675(17) 0.3548(2) 0.40800(14) 0.0492(6) Uani 1 1 d . . . . .
H12_2 H -0.011809 0.414134 0.388534 0.059 Uiso 1 1 calc R U . . .
C5_2 C 0.56712(17) 0.0237(2) 0.60616(12) 0.0458(5) Uani 1 1 d . . . . .
H5_2 H 0.616690 -0.028165 0.607733 0.055 Uiso 1 1 calc R U . . .
C21_2 C 0.1850(2) -0.0383(2) 0.45944(15) 0.0532(6) Uani 1 1 d . . . . .
H21A_2 H 0.123256 -0.064614 0.457938 0.080 Uiso 1 1 calc R U . . .
H21B_2 H 0.223810 -0.098186 0.481912 0.080 Uiso 1 1 calc R U . . .
H21C_2 H 0.201141 -0.027372 0.414661 0.080 Uiso 1 1 calc R U . . .
C18_2 C 0.0979(2) 0.5988(2) 0.42815(12) 0.0496(6) Uani 1 1 d . . . . .
H18A_2 H 0.041806 0.607521 0.400448 0.074 Uiso 1 1 calc R U . . .
H18B_2 H 0.131554 0.672962 0.427887 0.074 Uiso 1 1 calc R U . . .
H18C_2 H 0.085698 0.580226 0.473130 0.074 Uiso 1 1 calc R U . . .
C17_2 C 0.1532(2) 0.5137(3) 0.32786(12) 0.0527(6) Uani 1 1 d . . . . .
H17A_2 H 0.190597 0.452256 0.310883 0.079 Uiso 1 1 calc R U . . .
H17B_2 H 0.176950 0.592138 0.318761 0.079 Uiso 1 1 calc R U . . .
H17C_2 H 0.092669 0.506642 0.306476 0.079 Uiso 1 1 calc R U . . .
C20_2 C 0.1744(2) 0.0625(3) 0.56816(13) 0.0566(7) Uani 1 1 d . . . . .
H20A_2 H 0.179471 0.138930 0.590985 0.085 Uiso 1 1 calc R U . . .
H20B_2 H 0.216272 0.005893 0.590385 0.085 Uiso 1 1 calc R U . . .
H20C_2 H 0.113866 0.032086 0.568541 0.085 Uiso 1 1 calc R U . . .
C13_2 C -0.00806(18) 0.2470(3) 0.42550(16) 0.0555(6) Uani 1 1 d . . . . .
H13_2 H -0.069958 0.232662 0.417728 0.067 Uiso 1 1 calc R U . . .
C14_2 C 0.04731(18) 0.1604(2) 0.45427(14) 0.0494(5) Uani 1 1 d . . . . .
H14_2 H 0.022514 0.087759 0.467363 0.059 Uiso 1 1 calc R U . . .
S2_3 S 0.31152(4) 0.29211(5) 0.71317(2) 0.03631(11) Uani 1 1 d . . . . .
O3_3 O 0.39305(13) 0.3411(2) 0.74693(9) 0.0632(6) Uani 1 1 d . . . . .
O4_3 O 0.28973(15) 0.17129(16) 0.73328(8) 0.0511(4) Uani 1 1 d . . . . .
C10_3 C 0.22520(15) 0.38020(19) 0.74232(9) 0.0363(4) Uani 1 1 d . . . . .
C11_3 C 0.2422(2) 0.4981(2) 0.75848(12) 0.0488(6) Uani 1 1 d . . . . .
H11_3 H 0.299409 0.530749 0.755308 0.059 Uiso 1 1 calc R U . . .
C12_3 C 0.1753(2) 0.5674(2) 0.77922(13) 0.0583(7) Uani 1 1 d . . . . .
H12_3 H 0.186676 0.648565 0.789224 0.070 Uiso 1 1 calc R U . . .
C13_3 C 0.0931(2) 0.5221(3) 0.78571(13) 0.0567(7) Uani 1 1 d . . . . .
C16_3 C 0.0208(3) 0.5985(4) 0.81062(19) 0.0887(13) Uani 1 1 d . . . . .
H16A_3 H -0.033191 0.551178 0.812033 0.133 Uiso 1 1 calc R U . . .
H16B_3 H 0.008573 0.666200 0.781121 0.133 Uiso 1 1 calc R U . . .
H16C_3 H 0.040532 0.627334 0.854778 0.133 Uiso 1 1 calc R U . . .
C14_3 C 0.07729(18) 0.4030(3) 0.77093(14) 0.0544(6) Uani 1 1 d . . . . .
H14_3 H 0.020973 0.369455 0.776348 0.065 Uiso 1 1 calc R U . . .
C15_3 C 0.14345(17) 0.3326(2) 0.74824(12) 0.0439(5) Uani 1 1 d . . . . .
H15_3 H 0.131776 0.251988 0.736949 0.053 Uiso 1 1 calc R U . . .
C1_4 C 0.21844(15) 0.53315(19) 0.58356(10) 0.0373(4) Uani 1 1 d . . . . .
H1_4 H 0.163693 0.574481 0.582412 0.045 Uiso 1 1 calc R U . . .
C2_4 C 0.21688(14) 0.41634(19) 0.59226(9) 0.0335(4) Uani 1 1 d . . . . .
H2_4 H 0.159620 0.383445 0.594849 0.040 Uiso 1 1 calc R U . . .
S1_4 S 0.31363(4) 0.61654(5) 0.57408(3) 0.03960(12) Uani 1 1 d . . . . .
O2_4 O 0.29110(14) 0.69897(15) 0.52105(9) 0.0488(4) Uani 1 1 d . . . . .
O1_4 O 0.39055(12) 0.54257(15) 0.57050(9) 0.0475(4) Uani 1 1 d . . . . .
C3_4 C 0.33231(16) 0.70069(19) 0.64631(12) 0.0389(4) Uani 1 1 d . . . . .
C4_4 C 0.40123(16) 0.6705(2) 0.69318(12) 0.0424(5) Uani 1 1 d . . . . .
H4_4 H 0.436290 0.602085 0.687632 0.051 Uiso 1 1 calc R U . . .
C5_4 C 0.41807(17) 0.7418(2) 0.74816(13) 0.0464(5) Uani 1 1 d . . . . .
H5_4 H 0.465562 0.722356 0.780102 0.056 Uiso 1 1 calc R U . . .
C6_4 C 0.36676(18) 0.8409(2) 0.75722(12) 0.0446(5) Uani 1 1 d . . . . .
C7_4 C 0.29671(17) 0.8678(2) 0.71015(11) 0.0431(5) Uani 1 1 d . . . . .
H7_4 H 0.260364 0.934835 0.716188 0.052 Uiso 1 1 calc R U . . .
C8_4 C 0.27967(17) 0.79826(19) 0.65500(12) 0.0416(5) Uani 1 1 d . . . . .
H8_4 H 0.231971 0.817366 0.623152 0.050 Uiso 1 1 calc R U . . .
C9_4 C 0.3891(2) 0.9201(3) 0.81524(14) 0.0580(7) Uani 1 1 d . . . . .
H9A_4 H 0.358515 0.891891 0.852254 0.087 Uiso 1 1 calc R U . . .
H9B_4 H 0.370244 1.001345 0.804105 0.087 Uiso 1 1 calc R U . . .
H9C_4 H 0.453313 0.918754 0.827323 0.087 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
Pd_1 C2_4 1.978(2) . ?
Pd_1 C7_2 2.0136(19) . ?
Pd_1 N1_2 2.1462(18) . ?
Pd_1 S2_3 2.3136(7) . ?
N1_2 C3_2 1.345(3) . ?
N1_2 C2_2 1.349(3) . ?
N2_2 C7_2 1.351(3) . ?
N2_2 C9_2 1.382(3) . ?
N2_2 C1_2 1.459(3) . ?
N3_2 C7_2 1.345(2) . ?
N3_2 C8_2 1.391(3) . ?
N3_2 C10_2 1.440(3) . ?
C2_2 C6_2 1.384(3) . ?
C2_2 C1_2 1.506(3) . ?
C10_2 C15_2 1.397(3) . ?
C10_2 C11_2 1.404(3) . ?
C6_2 C5_2 1.398(3) . ?
C6_2 H6_2 0.9500 . ?
C3_2 C4_2 1.385(3) . ?
C3_2 H3_2 0.9500 . ?
C11_2 C12_2 1.394(3) . ?
C11_2 C16_2 1.508(3) . ?
C16_2 C17_2 1.522(3) . ?
C16_2 C18_2 1.532(3) . ?
C16_2 H16_2 1.0000 . ?
C8_2 C9_2 1.345(3) . ?
C8_2 H8_2 0.9500 . ?
C4_2 C5_2 1.371(4) . ?
C4_2 H4_2 0.9500 . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C19_2 C15_2 1.513(3) . ?
C19_2 C21_2 1.525(3) . ?
C19_2 C20_2 1.545(4) . ?
C19_2 H19_2 1.0000 . ?
C9_2 H9_2 0.9500 . ?
C15_2 C14_2 1.392(4) . ?
C12_2 C13_2 1.386(4) . ?
C12_2 H12_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C13_2 C14_2 1.381(4) . ?
C13_2 H13_2 0.9500 . ?
C14_2 H14_2 0.9500 . ?
S2_3 O3_3 1.464(2) . ?
S2_3 O4_3 1.4697(19) . ?
S2_3 C10_3 1.791(2) . ?
C10_3 C15_3 1.367(3) . ?
C10_3 C11_3 1.387(3) . ?
C11_3 C12_3 1.380(4) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.364(5) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.391(4) . ?
C13_3 C16_3 1.521(4) . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 0.9800 . ?
C14_3 C15_3 1.394(4) . ?
C14_3 H14_3 0.9500 . ?
C15_3 H15_3 0.9500 . ?
C1_4 C2_4 1.329(3) . ?
C1_4 S1_4 1.749(2) . ?
C1_4 H1_4 0.9500 . ?
C2_4 H2_4 0.9500 . ?
S1_4 O1_4 1.4410(18) . ?
S1_4 O2_4 1.4449(18) . ?
S1_4 C3_4 1.757(2) . ?
C3_4 C8_4 1.380(3) . ?
C3_4 C4_4 1.390(3) . ?
C4_4 C5_4 1.387(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.384(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.396(3) . ?
C6_4 C9_4 1.499(3) . ?
C7_4 C8_4 1.379(3) . ?
C7_4 H7_4 0.9500 . ?
C8_4 H8_4 0.9500 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 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
C2_4 Pd_1 C7_2 90.43(8) . . ?
C2_4 Pd_1 N1_2 176.21(7) . . ?
C7_2 Pd_1 N1_2 85.88(7) . . ?
C2_4 Pd_1 S2_3 91.21(6) . . ?
C7_2 Pd_1 S2_3 177.90(6) . . ?
N1_2 Pd_1 S2_3 92.46(5) . . ?
C3_2 N1_2 C2_2 118.44(19) . . ?
C3_2 N1_2 Pd_1 122.55(15) . . ?
C2_2 N1_2 Pd_1 119.01(13) . . ?
C7_2 N2_2 C9_2 110.74(18) . . ?
C7_2 N2_2 C1_2 122.21(17) . . ?
C9_2 N2_2 C1_2 126.89(19) . . ?
C7_2 N3_2 C8_2 110.40(18) . . ?
C7_2 N3_2 C10_2 126.77(17) . . ?
C8_2 N3_2 C10_2 122.49(17) . . ?
N3_2 C7_2 N2_2 105.35(17) . . ?
N3_2 C7_2 Pd_1 136.64(15) . . ?
N2_2 C7_2 Pd_1 117.84(14) . . ?
N1_2 C2_2 C6_2 121.9(2) . . ?
N1_2 C2_2 C1_2 116.87(18) . . ?
C6_2 C2_2 C1_2 121.2(2) . . ?
C15_2 C10_2 C11_2 122.7(2) . . ?
C15_2 C10_2 N3_2 118.71(18) . . ?
C11_2 C10_2 N3_2 118.46(19) . . ?
C2_2 C6_2 C5_2 119.0(2) . . ?
C2_2 C6_2 H6_2 120.5 . . ?
C5_2 C6_2 H6_2 120.5 . . ?
N1_2 C3_2 C4_2 122.5(2) . . ?
N1_2 C3_2 H3_2 118.8 . . ?
C4_2 C3_2 H3_2 118.8 . . ?
C12_2 C11_2 C10_2 117.4(2) . . ?
C12_2 C11_2 C16_2 119.4(2) . . ?
C10_2 C11_2 C16_2 123.2(2) . . ?
C11_2 C16_2 C17_2 111.7(2) . . ?
C11_2 C16_2 C18_2 112.0(2) . . ?
C17_2 C16_2 C18_2 108.98(19) . . ?
C11_2 C16_2 H16_2 108.0 . . ?
C17_2 C16_2 H16_2 108.0 . . ?
C18_2 C16_2 H16_2 108.0 . . ?
C9_2 C8_2 N3_2 106.78(18) . . ?
C9_2 C8_2 H8_2 126.6 . . ?
N3_2 C8_2 H8_2 126.6 . . ?
C5_2 C4_2 C3_2 119.2(2) . . ?
C5_2 C4_2 H4_2 120.4 . . ?
C3_2 C4_2 H4_2 120.4 . . ?
N2_2 C1_2 C2_2 110.04(18) . . ?
N2_2 C1_2 H1A_2 109.7 . . ?
C2_2 C1_2 H1A_2 109.7 . . ?
N2_2 C1_2 H1B_2 109.7 . . ?
C2_2 C1_2 H1B_2 109.7 . . ?
H1A_2 C1_2 H1B_2 108.2 . . ?
C15_2 C19_2 C21_2 112.85(19) . . ?
C15_2 C19_2 C20_2 109.6(2) . . ?
C21_2 C19_2 C20_2 110.3(2) . . ?
C15_2 C19_2 H19_2 108.0 . . ?
C21_2 C19_2 H19_2 108.0 . . ?
C20_2 C19_2 H19_2 108.0 . . ?
C8_2 C9_2 N2_2 106.71(19) . . ?
C8_2 C9_2 H9_2 126.6 . . ?
N2_2 C9_2 H9_2 126.6 . . ?
C14_2 C15_2 C10_2 117.3(2) . . ?
C14_2 C15_2 C19_2 119.0(2) . . ?
C10_2 C15_2 C19_2 123.7(2) . . ?
C13_2 C12_2 C11_2 121.1(2) . . ?
C13_2 C12_2 H12_2 119.5 . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C4_2 C5_2 C6_2 119.0(2) . . ?
C4_2 C5_2 H5_2 120.5 . . ?
C6_2 C5_2 H5_2 120.5 . . ?
C19_2 C21_2 H21A_2 109.5 . . ?
C19_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C19_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C16_2 C18_2 H18A_2 109.5 . . ?
C16_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C16_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C16_2 C17_2 H17A_2 109.5 . . ?
C16_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C16_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C19_2 C20_2 H20A_2 109.5 . . ?
C19_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C19_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C14_2 C13_2 C12_2 120.0(3) . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C15_2 121.5(3) . . ?
C13_2 C14_2 H14_2 119.3 . . ?
C15_2 C14_2 H14_2 119.3 . . ?
O3_3 S2_3 O4_3 114.79(14) . . ?
O3_3 S2_3 C10_3 104.12(11) . . ?
O4_3 S2_3 C10_3 103.21(11) . . ?
O3_3 S2_3 Pd_1 110.72(9) . . ?
O4_3 S2_3 Pd_1 110.17(7) . . ?
C10_3 S2_3 Pd_1 113.59(7) . . ?
C15_3 C10_3 C11_3 120.3(2) . . ?
C15_3 C10_3 S2_3 120.69(18) . . ?
C11_3 C10_3 S2_3 119.1(2) . . ?
C12_3 C11_3 C10_3 119.4(3) . . ?
C12_3 C11_3 H11_3 120.3 . . ?
C10_3 C11_3 H11_3 120.3 . . ?
C13_3 C12_3 C11_3 121.6(3) . . ?
C13_3 C12_3 H12_3 119.2 . . ?
C11_3 C12_3 H12_3 119.2 . . ?
C12_3 C13_3 C14_3 118.7(3) . . ?
C12_3 C13_3 C16_3 121.0(3) . . ?
C14_3 C13_3 C16_3 120.3(3) . . ?
C13_3 C16_3 H16A_3 109.5 . . ?
C13_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C13_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C13_3 C14_3 C15_3 120.5(3) . . ?
C13_3 C14_3 H14_3 119.8 . . ?
C15_3 C14_3 H14_3 119.8 . . ?
C10_3 C15_3 C14_3 119.6(2) . . ?
C10_3 C15_3 H15_3 120.2 . . ?
C14_3 C15_3 H15_3 120.2 . . ?
C2_4 C1_4 S1_4 124.97(18) . . ?
C2_4 C1_4 H1_4 117.5 . . ?
S1_4 C1_4 H1_4 117.5 . . ?
C1_4 C2_4 Pd_1 130.02(18) . . ?
C1_4 C2_4 H2_4 115.0 . . ?
Pd_1 C2_4 H2_4 115.0 . . ?
O1_4 S1_4 O2_4 117.82(12) . . ?
O1_4 S1_4 C1_4 112.03(11) . . ?
O2_4 S1_4 C1_4 106.99(11) . . ?
O1_4 S1_4 C3_4 106.89(12) . . ?
O2_4 S1_4 C3_4 107.04(11) . . ?
C1_4 S1_4 C3_4 105.26(11) . . ?
C8_4 C3_4 C4_4 120.7(2) . . ?
C8_4 C3_4 S1_4 119.40(18) . . ?
C4_4 C3_4 S1_4 119.88(19) . . ?
C5_4 C4_4 C3_4 119.0(2) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C6_4 C5_4 C4_4 121.0(2) . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C5_4 C6_4 C7_4 118.8(2) . . ?
C5_4 C6_4 C9_4 120.0(2) . . ?
C7_4 C6_4 C9_4 121.1(2) . . ?
C8_4 C7_4 C6_4 120.8(2) . . ?
C8_4 C7_4 H7_4 119.6 . . ?
C6_4 C7_4 H7_4 119.6 . . ?
C7_4 C8_4 C3_4 119.6(2) . . ?
C7_4 C8_4 H8_4 120.2 . . ?
C3_4 C8_4 H8_4 120.2 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?

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
C8_2 N3_2 C7_2 N2_2 1.3(2) . . . . ?
C10_2 N3_2 C7_2 N2_2 174.71(18) . . . . ?
C8_2 N3_2 C7_2 Pd_1 -173.62(16) . . . . ?
C10_2 N3_2 C7_2 Pd_1 -0.2(3) . . . . ?
C9_2 N2_2 C7_2 N3_2 -1.4(2) . . . . ?
C1_2 N2_2 C7_2 N3_2 -177.10(17) . . . . ?
C9_2 N2_2 C7_2 Pd_1 174.72(14) . . . . ?
C1_2 N2_2 C7_2 Pd_1 -1.0(2) . . . . ?
C3_2 N1_2 C2_2 C6_2 -2.3(3) . . . . ?
Pd_1 N1_2 C2_2 C6_2 178.41(17) . . . . ?
C3_2 N1_2 C2_2 C1_2 178.26(18) . . . . ?
Pd_1 N1_2 C2_2 C1_2 -1.1(2) . . . . ?
C7_2 N3_2 C10_2 C15_2 -68.4(3) . . . . ?
C8_2 N3_2 C10_2 C15_2 104.3(2) . . . . ?
C7_2 N3_2 C10_2 C11_2 115.8(2) . . . . ?
C8_2 N3_2 C10_2 C11_2 -71.5(2) . . . . ?
N1_2 C2_2 C6_2 C5_2 1.2(3) . . . . ?
C1_2 C2_2 C6_2 C5_2 -179.4(2) . . . . ?
C2_2 N1_2 C3_2 C4_2 1.7(3) . . . . ?
Pd_1 N1_2 C3_2 C4_2 -179.01(16) . . . . ?
C15_2 C10_2 C11_2 C12_2 -3.6(3) . . . . ?
N3_2 C10_2 C11_2 C12_2 172.0(2) . . . . ?
C15_2 C10_2 C11_2 C16_2 175.8(2) . . . . ?
N3_2 C10_2 C11_2 C16_2 -8.6(3) . . . . ?
C12_2 C11_2 C16_2 C17_2 -75.2(3) . . . . ?
C10_2 C11_2 C16_2 C17_2 105.4(2) . . . . ?
C12_2 C11_2 C16_2 C18_2 47.4(3) . . . . ?
C10_2 C11_2 C16_2 C18_2 -132.0(2) . . . . ?
C7_2 N3_2 C8_2 C9_2 -0.8(2) . . . . ?
C10_2 N3_2 C8_2 C9_2 -174.54(18) . . . . ?
N1_2 C3_2 C4_2 C5_2 0.0(3) . . . . ?
C7_2 N2_2 C1_2 C2_2 61.6(3) . . . . ?
C9_2 N2_2 C1_2 C2_2 -113.4(2) . . . . ?
N1_2 C2_2 C1_2 N2_2 -57.2(3) . . . . ?
C6_2 C2_2 C1_2 N2_2 123.3(2) . . . . ?
N3_2 C8_2 C9_2 N2_2 0.0(2) . . . . ?
C7_2 N2_2 C9_2 C8_2 0.9(2) . . . . ?
C1_2 N2_2 C9_2 C8_2 176.38(19) . . . . ?
C11_2 C10_2 C15_2 C14_2 2.1(3) . . . . ?
N3_2 C10_2 C15_2 C14_2 -173.5(2) . . . . ?
C11_2 C10_2 C15_2 C19_2 -176.8(2) . . . . ?
N3_2 C10_2 C15_2 C19_2 7.6(3) . . . . ?
C21_2 C19_2 C15_2 C14_2 57.2(3) . . . . ?
C20_2 C19_2 C15_2 C14_2 -66.1(3) . . . . ?
C21_2 C19_2 C15_2 C10_2 -123.8(2) . . . . ?
C20_2 C19_2 C15_2 C10_2 112.9(2) . . . . ?
C10_2 C11_2 C12_2 C13_2 2.2(4) . . . . ?
C16_2 C11_2 C12_2 C13_2 -177.2(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.1(4) . . . . ?
C2_2 C6_2 C5_2 C4_2 0.5(4) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.5(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 -2.0(5) . . . . ?
C10_2 C15_2 C14_2 C13_2 0.7(4) . . . . ?
C19_2 C15_2 C14_2 C13_2 179.8(3) . . . . ?
O3_3 S2_3 C10_3 C15_3 -148.69(19) . . . . ?
O4_3 S2_3 C10_3 C15_3 -28.5(2) . . . . ?
Pd_1 S2_3 C10_3 C15_3 90.80(18) . . . . ?
O3_3 S2_3 C10_3 C11_3 31.7(2) . . . . ?
O4_3 S2_3 C10_3 C11_3 151.94(18) . . . . ?
Pd_1 S2_3 C10_3 C11_3 -88.79(18) . . . . ?
C15_3 C10_3 C11_3 C12_3 -1.4(3) . . . . ?
S2_3 C10_3 C11_3 C12_3 178.19(19) . . . . ?
C10_3 C11_3 C12_3 C13_3 1.5(4) . . . . ?
C11_3 C12_3 C13_3 C14_3 0.0(4) . . . . ?
C11_3 C12_3 C13_3 C16_3 178.1(3) . . . . ?
C12_3 C13_3 C14_3 C15_3 -1.8(4) . . . . ?
C16_3 C13_3 C14_3 C15_3 -179.8(3) . . . . ?
C11_3 C10_3 C15_3 C14_3 -0.3(3) . . . . ?
S2_3 C10_3 C15_3 C14_3 -179.89(19) . . . . ?
C13_3 C14_3 C15_3 C10_3 1.9(4) . . . . ?
S1_4 C1_4 C2_4 Pd_1 2.5(3) . . . . ?
C2_4 C1_4 S1_4 O1_4 5.5(2) . . . . ?
C2_4 C1_4 S1_4 O2_4 136.05(19) . . . . ?
C2_4 C1_4 S1_4 C3_4 -110.3(2) . . . . ?
O1_4 S1_4 C3_4 C8_4 165.11(19) . . . . ?
O2_4 S1_4 C3_4 C8_4 38.0(2) . . . . ?
C1_4 S1_4 C3_4 C8_4 -75.6(2) . . . . ?
O1_4 S1_4 C3_4 C4_4 -13.1(2) . . . . ?
O2_4 S1_4 C3_4 C4_4 -140.2(2) . . . . ?
C1_4 S1_4 C3_4 C4_4 106.2(2) . . . . ?
C8_4 C3_4 C4_4 C5_4 -1.7(4) . . . . ?
S1_4 C3_4 C4_4 C5_4 176.44(19) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.8(4) . . . . ?
C4_4 C5_4 C6_4 C7_4 0.6(4) . . . . ?
C4_4 C5_4 C6_4 C9_4 -176.8(3) . . . . ?
C5_4 C6_4 C7_4 C8_4 -1.1(4) . . . . ?
C9_4 C6_4 C7_4 C8_4 176.3(3) . . . . ?
C6_4 C7_4 C8_4 C3_4 0.2(4) . . . . ?
C4_4 C3_4 C8_4 C7_4 1.2(4) . . . . ?
S1_4 C3_4 C8_4 C7_4 -176.95(19) . . . . ?

_refine_diff_density_max         1.918
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.072

