# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_02800AdoracionGomez
_database_code_depnum_ccdc_archive 'CCDC 2119429'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            RA30
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Cl N5 O3 Pd S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         562.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.2627(6)
_cell_length_b                   26.5445(12)
_cell_length_c                   15.8940(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.7256(14)
_cell_angle_gamma                90
_cell_volume                     4472.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3800
_cell_measurement_theta_min      2.4588
_cell_measurement_theta_max      20.1995
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272

_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            70909
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             8190
_reflns_number_gt                4687
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1643
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         8190
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+4.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.848
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6831(7) 0.6952(3) 0.8788(5) 0.0396(19) Uani d . . . 1 . .
C C2 0.8627(8) 0.7223(3) 0.8290(5) 0.043(2) Uani d . . . 1 . .
C C3 0.7978(8) 0.7409(3) 0.7458(6) 0.055(2) Uani d . . . 1 . .
H H3 0.7119 0.7475 0.7297 0.066 Uiso calc U . R 1 . .
C C4 0.8591(9) 0.7500(3) 0.6862(5) 0.057(2) Uani d . . . 1 . .
H H4 0.8144 0.7608 0.6286 0.068 Uiso calc U . R 1 . .
C C5 0.9879(8) 0.7428(3) 0.7123(5) 0.049(2) Uani d . . . 1 . .
C C6 1.0538(9) 0.7259(4) 0.7957(6) 0.063(3) Uani d . . . 1 . .
H H6 1.1402 0.7205 0.8125 0.075 Uiso calc U . R 1 . .
C C7 0.9915(8) 0.7169(3) 0.8551(5) 0.055(2) Uani d . . . 1 . .
H H7 1.0367 0.707 0.9133 0.066 Uiso calc U . R 1 . .
C C8 0.4000(8) 0.6612(3) 0.7252(5) 0.044(2) Uani d . . . 1 . .
H H8 0.3261 0.6482 0.7303 0.053 Uiso calc U . R 1 . .
C C9 0.3941(8) 0.6696(3) 0.6347(5) 0.043(2) Uani d . . . 1 . .
C C10 0.2887(10) 0.6515(4) 0.5687(6) 0.075(3) Uani d . . . 1 . .
H H10 0.227 0.6359 0.5863 0.09 Uiso calc U . R 1 . .
C C11 0.2688(12) 0.6547(4) 0.4798(6) 0.089(4) Uani d . . . 1 . .
H H11 0.1946 0.6419 0.4393 0.107 Uiso calc U . R 1 . .
C C12 0.3577(10) 0.6769(3) 0.4483(5) 0.058(3) Uani d . . . 1 . .
C C13 0.4619(10) 0.6976(4) 0.5147(6) 0.064(3) Uani d . . . 1 . .
H H13 0.5209 0.7153 0.4972 0.077 Uiso calc U . R 1 . .
C C14 0.4814(9) 0.6929(4) 0.6041(5) 0.060(3) Uani d . . . 1 . .
H H14 0.5551 0.7057 0.6452 0.072 Uiso calc U . R 1 . .
C C15 0.2387(15) 0.6523(5) 0.2951(6) 0.131(6) Uani d . . . 1 . .
H H15A 0.2518 0.6167 0.3038 0.196 Uiso calc U . R 1 . .
H H15B 0.2351 0.6611 0.2356 0.196 Uiso calc U . R 1 . .
H H15C 0.1607 0.6614 0.3031 0.196 Uiso calc U . R 1 . .
C C16 0.4213(13) 0.7071(4) 0.3258(7) 0.103(4) Uani d . . . 1 . .
H H16A 0.3935 0.7415 0.3179 0.154 Uiso calc U . R 1 . .
H H16B 0.4184 0.6933 0.2693 0.154 Uiso calc U . R 1 . .
H H16C 0.5062 0.7057 0.3669 0.154 Uiso calc U . R 1 . .
C C17 0.4120(11) 0.5908(4) 1.0863(7) 0.077(3) Uani d . . . 1 . .
H H17A 0.4877 0.5711 1.101 0.115 Uiso calc U . R 1 . .
H H17B 0.3479 0.5758 1.0364 0.115 Uiso calc U . R 1 . .
H H17C 0.3835 0.592 1.1367 0.115 Uiso calc U . R 1 . .
C C18 0.3003(9) 0.6833(4) 1.0534(6) 0.064(3) Uani d . . . 1 . .
H H18A 0.2889 0.6808 1.1105 0.097 Uiso calc U . R 1 . .
H H18B 0.2303 0.6677 1.0086 0.097 Uiso calc U . R 1 . .
H H18C 0.3052 0.7181 1.0386 0.097 Uiso calc U . R 1 . .
C C19 0.5608(8) 0.5423(3) 0.8199(5) 0.042(2) Uani d . . . 1 . .
C C20 0.3744(8) 0.5250(3) 0.6825(5) 0.051(2) Uani d . . . 1 . .
C C21 0.4375(9) 0.5233(4) 0.6195(5) 0.063(3) Uani d . . . 1 . .
H H21 0.5252 0.5227 0.6377 0.076 Uiso calc U . R 1 . .
C C22 0.3658(9) 0.5225(4) 0.5304(6) 0.067(3) Uani d . . . 1 . .
H H22 0.4053 0.5216 0.4876 0.08 Uiso calc U . R 1 . .
C C23 0.2378(9) 0.5232(3) 0.5040(5) 0.055(2) Uani d . . . 1 . .
C C24 0.1739(8) 0.5231(4) 0.5643(5) 0.064(3) Uani d . . . 1 . .
H H24 0.0862 0.5222 0.5449 0.077 Uiso calc U . R 1 . .
C C25 0.2443(8) 0.5246(4) 0.6546(5) 0.057(3) Uani d . . . 1 . .
H H25 0.2035 0.5253 0.6967 0.069 Uiso calc U . R 1 . .
C C26 0.8297(8) 0.5906(3) 0.7969(5) 0.0394(19) Uani d . . . 1 . .
H H26 0.9088 0.5989 0.8369 0.047 Uiso calc U . R 1 . .
C C27 0.8162(8) 0.5994(3) 0.7050(5) 0.044(2) Uani d . . . 1 . .
C C28 0.9255(8) 0.6103(3) 0.6877(5) 0.052(2) Uani d . . . 1 . .
H H28 1.0011 0.6111 0.7355 0.062 Uiso calc U . R 1 . .
C C29 0.9284(10) 0.6200(4) 0.6040(6) 0.062(3) Uani d . . . 1 . .
H H29 1.0048 0.627 0.5959 0.074 Uiso calc U . R 1 . .
C C30 0.8162(10) 0.6195(3) 0.5300(5) 0.060(3) Uani d . . . 1 . .
C C31 0.7056(9) 0.6094(4) 0.5476(6) 0.065(3) Uani d . . . 1 . .
H H31 0.6295 0.6091 0.5003 0.078 Uiso calc U . R 1 . .
C C32 0.7051(8) 0.5999(4) 0.6314(5) 0.056(2) Uani d . . . 1 . .
H H32 0.6287 0.5937 0.64 0.068 Uiso calc U . R 1 . .
C C33 0.9299(13) 0.6466(4) 0.4311(7) 0.096(4) Uani d . . . 1 . .
H H33A 0.9705 0.6723 0.4736 0.144 Uiso calc U . R 1 . .
H H33B 0.9094 0.6598 0.3716 0.144 Uiso calc U . R 1 . .
H H33C 0.9857 0.6184 0.4383 0.144 Uiso calc U . R 1 . .
C C34 0.7061(15) 0.6238(7) 0.3672(8) 0.155(7) Uani d . . . 1 . .
H H34A 0.6812 0.589 0.3621 0.232 Uiso calc U . R 1 . .
H H34B 0.7261 0.6335 0.3153 0.232 Uiso calc U . R 1 . .
H H34C 0.6383 0.6443 0.3716 0.232 Uiso calc U . R 1 . .
C C35 0.8960(10) 0.6052(4) 1.1812(5) 0.074(3) Uani d . . . 1 . .
H H35A 0.831 0.6298 1.1743 0.111 Uiso calc U . R 1 . .
H H35B 0.961 0.6193 1.1619 0.111 Uiso calc U . R 1 . .
H H35C 0.9312 0.5956 1.243 0.111 Uiso calc U . R 1 . .
C C36 0.9536(9) 0.5066(4) 1.1526(5) 0.066(3) Uani d . . . 1 . .
H H36A 0.973 0.5008 1.2154 0.1 Uiso calc U . R 1 . .
H H36B 1.0272 0.5192 1.1419 0.1 Uiso calc U . R 1 . .
H H36C 0.9274 0.4756 1.1206 0.1 Uiso calc U . R 1 . .
Cl Cl1 0.2623(2) 0.61675(9) 0.86113(14) 0.0570(6) Uani d . . . 1 . .
Cl Cl2 1.0064(2) 0.59625(11) 1.00831(14) 0.0718(8) Uani d . . . 1 . .
N N1 0.4890(6) 0.6684(2) 0.8011(4) 0.0428(17) Uani d . . . 1 . .
N N2 0.6038(6) 0.6870(2) 0.8000(4) 0.0418(16) Uani d . . . 1 . .
N N3 0.8055(6) 0.7111(3) 0.8919(4) 0.055(2) Uani d . . . 1 . .
H H3A 0.8527 0.7145 0.9468 0.066 Uiso calc U . R 1 . .
N N4 1.0510(9) 0.7501(3) 0.6476(5) 0.066(2) Uani d . . . 1 . .
N N5 0.3423(10) 0.6792(3) 0.3597(5) 0.090(3) Uani d . . . 1 . .
N N6 0.7523(6) 0.5734(2) 0.8345(4) 0.0362(15) Uani d . . . 1 . .
N N7 0.6328(6) 0.5581(3) 0.7781(4) 0.0432(17) Uani d . . . 1 . .
N N8 0.4400(6) 0.5273(3) 0.7752(4) 0.0524(19) Uani d . . . 1 . .
H H8A 0.3976 0.5179 0.8085 0.063 Uiso calc U . R 1 . .
N N9 0.1672(8) 0.5254(3) 0.4071(5) 0.064(2) Uani d . . . 1 . .
N N10 0.8151(9) 0.6306(3) 0.4457(5) 0.080(3) Uani d . . . 1 . .
O O1 0.9945(8) 0.7668(4) 0.5758(5) 0.114(3) Uani d . . . 1 . .
O O2 1.1620(8) 0.7414(4) 0.6692(5) 0.103(3) Uani d . . . 1 . .
O O3 0.5466(6) 0.6729(2) 1.1337(3) 0.0633(18) Uani d . . . 1 . .
O O4 0.2233(7) 0.5259(3) 0.3549(4) 0.082(2) Uani d . . . 1 . .
O O5 0.0520(7) 0.5268(3) 0.3853(4) 0.091(2) Uani d . . . 1 . .
O O6 0.7245(6) 0.5342(2) 1.1420(4) 0.0632(17) Uani d . . . 1 . .
Pd Pd1 0.46084(6) 0.65530(2) 0.92166(4) 0.0392(2) Uani d . . . 1 . .
Pd Pd2 0.79782(6) 0.56637(2) 0.97065(3) 0.03746(19) Uani d . . . 1 . .
S S1 0.6542(2) 0.68799(9) 0.97972(12) 0.0473(6) Uani d . . . 1 . .
S S2 0.4428(2) 0.65200(8) 1.05825(13) 0.0457(5) Uani d . . . 1 . .
S S3 0.59947(19) 0.53902(8) 0.93618(12) 0.0436(5) Uani d . . . 1 . .
S S4 0.8309(2) 0.55133(8) 1.11558(12) 0.0444(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.288(9) ?
C1 N3 . 1.388(10) ?
C1 S1 . 1.752(7) ?
C2 C3 . 1.369(11) ?
C2 C7 . 1.375(11) ?
C2 N3 . 1.393(9) ?
C3 C4 . 1.368(11) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(12) ?
C4 H4 . 0.93 ?
C5 C6 . 1.359(11) ?
C5 N4 . 1.446(11) ?
C6 C7 . 1.374(11) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 N1 . 1.297(9) ?
C8 C9 . 1.434(10) ?
C8 H8 . 0.93 ?
C9 C10 . 1.379(11) ?
C9 C14 . 1.381(11) ?
C10 C11 . 1.356(12) ?
C10 H10 . 0.93 ?
C11 C12 . 1.393(13) ?
C11 H11 . 0.93 ?
C12 N5 . 1.360(10) ?
C12 C13 . 1.398(12) ?
C13 C14 . 1.369(11) ?
C13 H13 . 0.93 ?
C14 H14 . 0.93 ?
C15 N5 . 1.456(13) ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 N5 . 1.399(13) ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 S2 . 1.749(9) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 S2 . 1.785(9) ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 N7 . 1.280(9) ?
C19 N8 . 1.365(10) ?
C19 S3 . 1.752(7) ?
C20 C25 . 1.381(11) ?
C20 N8 . 1.409(9) ?
C20 C21 . 1.411(11) ?
C21 C22 . 1.374(11) ?
C21 H21 . 0.93 ?
C22 C23 . 1.359(12) ?
C22 H22 . 0.93 ?
C23 C24 . 1.379(12) ?
C23 N9 . 1.477(10) ?
C24 C25 . 1.387(11) ?
C24 H24 . 0.93 ?
C25 H25 . 0.93 ?
C26 N6 . 1.295(9) ?
C26 C27 . 1.434(10) ?
C26 H26 . 0.93 ?
C27 C28 . 1.380(11) ?
C27 C32 . 1.396(11) ?
C28 C29 . 1.367(11) ?
C28 H28 . 0.93 ?
C29 C30 . 1.406(13) ?
C29 H29 . 0.93 ?
C30 N10 . 1.367(10) ?
C30 C31 . 1.392(13) ?
C31 C32 . 1.358(11) ?
C31 H31 . 0.93 ?
C32 H32 . 0.93 ?
C33 N10 . 1.453(14) ?
C33 H33A . 0.96 ?
C33 H33B . 0.96 ?
C33 H33C . 0.96 ?
C34 N10 . 1.436(15) ?
C34 H34A . 0.96 ?
C34 H34B . 0.96 ?
C34 H34C . 0.96 ?
C35 S4 . 1.776(9) ?
C35 H35A . 0.96 ?
C35 H35B . 0.96 ?
C35 H35C . 0.96 ?
C36 S4 . 1.765(9) ?
C36 H36A . 0.96 ?
C36 H36B . 0.96 ?
C36 H36C . 0.96 ?
Cl1 Pd1 . 2.350(2) ?
Cl2 Pd2 . 2.358(2) ?
N1 N2 . 1.388(9) ?
N1 Pd1 . 2.075(6) ?
N3 H3A . 0.86 ?
N4 O1 . 1.189(9) ?
N4 O2 . 1.202(10) ?
N6 N7 . 1.402(8) ?
N6 Pd2 . 2.057(6) ?
N8 H8A . 0.86 ?
N9 O4 . 1.200(9) ?
N9 O5 . 1.225(10) ?
O3 S2 . 1.472(6) ?
O6 S4 . 1.469(6) ?
Pd1 S1 . 2.234(2) ?
Pd1 S2 . 2.249(2) ?
Pd2 S3 . 2.234(2) ?
Pd2 S4 . 2.2415(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N3 . . 121.6(7) ?
N2 C1 S1 . . 126.1(6) ?
N3 C1 S1 . . 112.2(5) ?
C3 C2 C7 . . 119.7(8) ?
C3 C2 N3 . . 123.0(8) ?
C7 C2 N3 . . 117.2(7) ?
C4 C3 C2 . . 120.1(8) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 119.5(8) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 120.7(8) ?
C6 C5 N4 . . 120.1(8) ?
C4 C5 N4 . . 119.1(8) ?
C5 C6 C7 . . 119.4(9) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C6 C7 C2 . . 120.3(8) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
N1 C8 C9 . . 132.0(8) ?
N1 C8 H8 . . 114.0 ?
C9 C8 H8 . . 114.0 ?
C10 C9 C14 . . 114.8(7) ?
C10 C9 C8 . . 116.5(8) ?
C14 C9 C8 . . 128.7(7) ?
C11 C10 C9 . . 124.6(9) ?
C11 C10 H10 . . 117.7 ?
C9 C10 H10 . . 117.7 ?
C10 C11 C12 . . 121.0(9) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
N5 C12 C11 . . 122.3(9) ?
N5 C12 C13 . . 123.0(9) ?
C11 C12 C13 . . 114.6(8) ?
C14 C13 C12 . . 123.2(9) ?
C14 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
C13 C14 C9 . . 121.5(8) ?
C13 C14 H14 . . 119.2 ?
C9 C14 H14 . . 119.2 ?
N5 C15 H15A . . 109.5 ?
N5 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N5 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N5 C16 H16A . . 109.5 ?
N5 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N5 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
S2 C17 H17A . . 109.5 ?
S2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
S2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
S2 C18 H18A . . 109.5 ?
S2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
S2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N7 C19 N8 . . 121.3(7) ?
N7 C19 S3 . . 126.1(6) ?
N8 C19 S3 . . 112.6(6) ?
C25 C20 N8 . . 117.4(7) ?
C25 C20 C21 . . 120.4(7) ?
N8 C20 C21 . . 122.1(7) ?
C22 C21 C20 . . 118.1(8) ?
C22 C21 H21 . . 121.0 ?
C20 C21 H21 . . 121.0 ?
C23 C22 C21 . . 120.8(8) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 122.3(7) ?
C22 C23 N9 . . 117.6(8) ?
C24 C23 N9 . . 120.1(8) ?
C23 C24 C25 . . 118.0(8) ?
C23 C24 H24 . . 121.0 ?
C25 C24 H24 . . 121.0 ?
C20 C25 C24 . . 120.4(8) ?
C20 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
N6 C26 C27 . . 132.1(7) ?
N6 C26 H26 . . 114.0 ?
C27 C26 H26 . . 114.0 ?
C28 C27 C32 . . 116.0(7) ?
C28 C27 C26 . . 116.2(7) ?
C32 C27 C26 . . 127.7(8) ?
C29 C28 C27 . . 123.4(9) ?
C29 C28 H28 . . 118.3 ?
C27 C28 H28 . . 118.3 ?
C28 C29 C30 . . 120.1(9) ?
C28 C29 H29 . . 119.9 ?
C30 C29 H29 . . 119.9 ?
N10 C30 C31 . . 121.7(9) ?
N10 C30 C29 . . 121.7(10) ?
C31 C30 C29 . . 116.5(8) ?
C32 C31 C30 . . 122.3(9) ?
C32 C31 H31 . . 118.9 ?
C30 C31 H31 . . 118.9 ?
C31 C32 C27 . . 121.7(9) ?
C31 C32 H32 . . 119.2 ?
C27 C32 H32 . . 119.2 ?
N10 C33 H33A . . 109.5 ?
N10 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N10 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N10 C34 H34A . . 109.5 ?
N10 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
N10 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
S4 C35 H35A . . 109.5 ?
S4 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
S4 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
S4 C36 H36A . . 109.5 ?
S4 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
S4 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C8 N1 N2 . . 118.1(6) ?
C8 N1 Pd1 . . 121.6(6) ?
N2 N1 Pd1 . . 120.3(5) ?
C1 N2 N1 . . 113.0(6) ?
C1 N3 C2 . . 129.4(7) ?
C1 N3 H3A . . 115.3 ?
C2 N3 H3A . . 115.3 ?
O1 N4 O2 . . 120.9(8) ?
O1 N4 C5 . . 120.0(9) ?
O2 N4 C5 . . 119.0(8) ?
C12 N5 C16 . . 123.2(9) ?
C12 N5 C15 . . 120.1(9) ?
C16 N5 C15 . . 116.8(8) ?
C26 N6 N7 . . 117.2(6) ?
C26 N6 Pd2 . . 123.4(5) ?
N7 N6 Pd2 . . 119.4(5) ?
C19 N7 N6 . . 113.7(6) ?
C19 N8 C20 . . 129.5(7) ?
C19 N8 H8A . . 115.3 ?
C20 N8 H8A . . 115.3 ?
O4 N9 O5 . . 124.0(8) ?
O4 N9 C23 . . 119.8(8) ?
O5 N9 C23 . . 116.2(8) ?
C30 N10 C34 . . 123.2(10) ?
C30 N10 C33 . . 120.4(9) ?
C34 N10 C33 . . 116.3(9) ?
N1 Pd1 S1 . . 83.37(19) ?
N1 Pd1 S2 . . 171.77(19) ?
S1 Pd1 S2 . . 90.53(8) ?
N1 Pd1 Cl1 . . 96.67(19) ?
S1 Pd1 Cl1 . . 177.03(9) ?
S2 Pd1 Cl1 . . 89.71(8) ?
N6 Pd2 S3 . . 84.15(19) ?
N6 Pd2 S4 . . 173.28(18) ?
S3 Pd2 S4 . . 89.99(7) ?
N6 Pd2 Cl2 . . 96.29(19) ?
S3 Pd2 Cl2 . . 179.12(10) ?
S4 Pd2 Cl2 . . 89.61(8) ?
C1 S1 Pd1 . . 96.9(3) ?
O3 S2 C17 . . 108.3(4) ?
O3 S2 C18 . . 108.4(4) ?
C17 S2 C18 . . 100.9(5) ?
O3 S2 Pd1 . . 117.8(3) ?
C17 S2 Pd1 . . 111.8(3) ?
C18 S2 Pd1 . . 108.3(3) ?
C19 S3 Pd2 . . 96.6(3) ?
O6 S4 C36 . . 108.6(4) ?
O6 S4 C35 . . 107.2(4) ?
C36 S4 C35 . . 102.9(5) ?
O6 S4 Pd2 . . 118.7(2) ?
C36 S4 Pd2 . . 107.6(3) ?
C35 S4 Pd2 . . 110.7(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . 5.7(14) ?
N3 C2 C3 C4 . . . . -178.3(8) ?
C2 C3 C4 C5 . . . . -3.6(14) ?
C3 C4 C5 C6 . . . . 1.4(14) ?
C3 C4 C5 N4 . . . . 177.1(8) ?
C4 C5 C6 C7 . . . . -1.3(15) ?
N4 C5 C6 C7 . . . . -177.0(8) ?
C5 C6 C7 C2 . . . . 3.4(15) ?
C3 C2 C7 C6 . . . . -5.6(14) ?
N3 C2 C7 C6 . . . . 178.2(8) ?
N1 C8 C9 C10 . . . . 171.7(9) ?
N1 C8 C9 C14 . . . . -7.0(16) ?
C14 C9 C10 C11 . . . . 0.8(16) ?
C8 C9 C10 C11 . . . . -178.1(11) ?
C9 C10 C11 C12 . . . . 0.9(19) ?
C10 C11 C12 N5 . . . . 177.7(11) ?
C10 C11 C12 C13 . . . . -3.6(17) ?
N5 C12 C13 C14 . . . . -176.2(10) ?
C11 C12 C13 C14 . . . . 5.2(16) ?
C12 C13 C14 C9 . . . . -3.9(16) ?
C10 C9 C14 C13 . . . . 0.7(14) ?
C8 C9 C14 C13 . . . . 179.4(9) ?
C25 C20 C21 C22 . . . . 1.6(15) ?
N8 C20 C21 C22 . . . . -178.2(9) ?
C20 C21 C22 C23 . . . . -0.3(16) ?
C21 C22 C23 C24 . . . . -1.9(16) ?
C21 C22 C23 N9 . . . . 176.4(9) ?
C22 C23 C24 C25 . . . . 2.7(15) ?
N9 C23 C24 C25 . . . . -175.5(9) ?
N8 C20 C25 C24 . . . . 179.0(9) ?
C21 C20 C25 C24 . . . . -0.8(15) ?
C23 C24 C25 C20 . . . . -1.4(15) ?
N6 C26 C27 C28 . . . . -169.5(8) ?
N6 C26 C27 C32 . . . . 13.1(15) ?
C32 C27 C28 C29 . . . . -1.5(13) ?
C26 C27 C28 C29 . . . . -179.3(8) ?
C27 C28 C29 C30 . . . . 0.4(14) ?
C28 C29 C30 N10 . . . . 178.0(9) ?
C28 C29 C30 C31 . . . . 0.7(14) ?
N10 C30 C31 C32 . . . . -177.9(9) ?
C29 C30 C31 C32 . . . . -0.6(15) ?
C30 C31 C32 C27 . . . . -0.6(15) ?
C28 C27 C32 C31 . . . . 1.6(14) ?
C26 C27 C32 C31 . . . . 179.1(9) ?
C9 C8 N1 N2 . . . . -1.1(13) ?
C9 C8 N1 Pd1 . . . . 176.7(7) ?
N3 C1 N2 N1 . . . . 176.4(7) ?
S1 C1 N2 N1 . . . . -3.4(10) ?
C8 N1 N2 C1 . . . . 176.6(7) ?
Pd1 N1 N2 C1 . . . . -1.3(9) ?
N2 C1 N3 C2 . . . . 2.3(14) ?
S1 C1 N3 C2 . . . . -178.0(7) ?
C3 C2 N3 C1 . . . . 30.3(14) ?
C7 C2 N3 C1 . . . . -153.6(9) ?
C6 C5 N4 O1 . . . . -176.9(10) ?
C4 C5 N4 O1 . . . . 7.3(14) ?
C6 C5 N4 O2 . . . . -0.5(14) ?
C4 C5 N4 O2 . . . . -176.2(10) ?
C11 C12 N5 C16 . . . . 171.1(11) ?
C13 C12 N5 C16 . . . . -7.5(18) ?
C11 C12 N5 C15 . . . . -8.1(18) ?
C13 C12 N5 C15 . . . . 173.4(11) ?
C27 C26 N6 N7 . . . . 2.7(12) ?
C27 C26 N6 Pd2 . . . . -178.6(7) ?
N8 C19 N7 N6 . . . . 178.1(7) ?
S3 C19 N7 N6 . . . . 0.2(10) ?
C26 N6 N7 C19 . . . . -178.9(7) ?
Pd2 N6 N7 C19 . . . . 2.3(9) ?
N7 C19 N8 C20 . . . . 1.3(14) ?
S3 C19 N8 C20 . . . . 179.5(7) ?
C25 C20 N8 C19 . . . . -159.1(9) ?
C21 C20 N8 C19 . . . . 20.7(15) ?
C22 C23 N9 O4 . . . . 1.0(14) ?
C24 C23 N9 O4 . . . . 179.2(9) ?
C22 C23 N9 O5 . . . . -178.8(9) ?
C24 C23 N9 O5 . . . . -0.6(13) ?
C31 C30 N10 C34 . . . . -11.7(17) ?
C29 C30 N10 C34 . . . . 171.1(12) ?
C31 C30 N10 C33 . . . . 172.9(10) ?
C29 C30 N10 C33 . . . . -4.3(15) ?
N2 C1 S1 Pd1 . . . . 5.5(8) ?
N3 C1 S1 Pd1 . . . . -174.3(6) ?
N7 C19 S3 Pd2 . . . . -2.2(8) ?
N8 C19 S3 Pd2 . . . . 179.8(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 N2 . 0.93 2.50 2.973(11) 112.1 ?
C4 H4 S1 4_575 0.93 2.80 3.701(9) 164.8 ?
C8 H8 Cl1 . 0.93 2.56 3.276(8) 134.3 ?
C15 H15A O4 . 0.96 2.60 3.507(14) 158.3 ?
C16 H16A N1 4_575 0.96 2.67 3.443(13) 137.8 ?
C17 H17B Cl1 . 0.96 2.84 3.471(10) 124.3 ?
C18 H18B Cl1 . 0.96 2.83 3.429(9) 121.1 ?
C21 H21 N7 . 0.93 2.35 2.882(10) 116.3 ?
C24 H24 O5 3_566 0.93 2.55 3.201(12) 127.3 ?
C26 H26 Cl2 . 0.93 2.57 3.281(7) 133.4 ?
C35 H35B Cl2 . 0.96 2.73 3.386(9) 126.4 ?
C36 H36A O5 1_656 0.96 2.63 3.525(11) 154.6 ?
C36 H36B Cl2 . 0.96 2.90 3.492(10) 120.9 ?
N3 H3A O1 4_576 0.86 2.19 3.037(10) 168.8 ?
N8 H8A O6 3_667 0.86 2.27 3.078(9) 156.5 ?

