# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_KR1105_AhMa_a
_database_code_depnum_ccdc_archive 'CCDC 2311737'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg, Germany
Germany
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2z (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C18 H13 N5 Pd S2, 0.837(C2 H6 O S), 0.297(C3 H6 O)
;
_chemical_formula_sum            'C20.56 H19.80 N5 O1.13 Pd S2.84'
_chemical_formula_weight         552.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2577(2)
_cell_length_b                   11.4312(3)
_cell_length_c                   14.6611(4)
_cell_angle_alpha                106.133(2)
_cell_angle_beta                 102.146(2)
_cell_angle_gamma                102.844(2)
_cell_volume                     1090.05(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13013
_cell_measurement_theta_min      4.1810
_cell_measurement_theta_max      73.5390


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             557
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    9.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0010
0 1 -1 0.0061
-1 1 1 0.0836
0 1 1 0.0204
0 -1 -1 0.0204
2 -1 -2 0.0753

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     34.00  60.00   0.50    0.15    --   22.00  59.00 -37.62   52
   2  ω     30.00  60.00   0.50    0.15    --   18.00  59.00 -86.01   60
   3  ω     46.00 133.00   0.50    0.20    --   82.31  15.00-180.00  174
   4  ω     46.00 133.00   0.50    0.20    --   82.31  15.00 -90.00  174
   5  ω     46.00 133.00   0.50    0.20    --   82.31  15.00 -30.00  174
   6  ω     46.00  97.00   0.50    0.20    --   82.31  15.00  60.00  102
   7  ω    -98.00 -21.00   0.50    0.15    --  -69.42 126.00   0.00  154
   8  ω    -97.00 -31.00   0.50    0.20    --  -79.50 116.00 -59.15  132
   9  ω    -97.00 -28.00   0.50    0.20    --  -76.37 112.00-120.00  138
  10  ω    -36.00 -10.00   0.50    0.15    --  -10.00 121.00 -92.73   52
  11  ω    -89.00 -36.00   0.50    0.20    --  -79.50  98.00 121.80  106
  12  ω   -125.00 -91.00   0.50    0.20    --  -79.50 -60.00 -71.28   68
  13  ω   -127.00 -92.00   0.50    0.20    --  -79.50 -54.00 -46.48   70
  14  ω   -127.00 -91.00   0.50    0.20    --  -79.50 -56.00  12.87   72
  15  ω   -114.00 -79.00   0.50    0.15    --  -66.00 -52.00 123.34   70
  16  ω   -127.00 -92.00   0.50    0.20    --  -79.50 -54.00 175.21   70
  17  ω   -129.00 -93.00   0.50    0.20    --  -79.50 -48.00  41.59   72
  18  ω   -126.00 -91.00   0.50    0.20    --  -79.50 -59.00  79.08   70
  19  ω   -115.00 -80.00   0.50    0.15    --  -66.00 -48.00  85.35   70
  20  ω   -122.00 -87.00   0.50    0.20    --  -74.00 -54.00  -2.00   70
  21  ω   -107.00 -72.00   0.50    0.15    --  -58.00 -49.00-128.72   70
  22  ω   -118.00 -83.00   0.50    0.15    --  -70.00 -52.00-154.21   70
  23  ω   -116.00 -79.00   0.50    0.15    --  -66.00 -44.00 -44.71   74
  24  ω   -130.00 -91.00   0.50    0.20    --  -79.50 -41.00  92.64   78
  25  ω   -128.00 -97.00   0.50    0.20    --  -79.50-113.00   1.63   62
  26  ω   -127.00 -90.00   0.50    0.20    --  -79.50-127.00 -62.03   74
  27  ω   -126.00 -86.00   0.50    0.20    --  -79.50-134.00 -95.61   80
  28  ω   -128.00 -96.00   0.50    0.20    --  -79.50-116.00 -38.80   64
  29  ω   -126.00 -85.00   0.50    0.20    --  -79.50-136.00  37.61   82
  30  ω    -95.00 -60.00   0.50    0.15    --  -46.00 -49.00 125.15   70
  31  ω    -74.00 -39.00   0.50    0.15    --  -26.00 -51.00 142.77   70
  32  ω    -74.00 -39.00   0.50    0.15    --  -26.00 -52.00  72.32   70
  33  ω    -74.00 -39.00   0.50    0.15    --  -26.00 -51.00  20.24   70
  34  ω    -87.00 -52.00   0.50    0.15    --  -38.00 -50.00  -1.18   70
  35  ω     34.00  97.00   0.50    0.20    --   82.31-112.00-180.00  126
  36  ω     34.00  97.00   0.50    0.20    --   82.31-112.00 -60.00  126
  37  ω     34.00  97.00   0.50    0.20    --   82.31-112.00  30.00  126
  38  ω     34.00  97.00   0.50    0.20    --   82.31-112.00  90.00  126
  39  ω     34.00  97.00   0.50    0.20    --   82.31-112.00 150.00  126
  40  ω     34.00  97.00   0.50    0.20    --   82.31-112.00 120.00  126
  41  ω     34.00  97.00   0.50    0.20    --   82.31-112.00  60.00  126
  42  ω     16.00  66.00   0.50    0.15    --   58.61 -95.00  60.00  100
  43  ω     34.00  97.00   0.50    0.20    --   82.31-112.00 -30.00  126
  44  ω     34.00  97.00   0.50    0.20    --   82.31-112.00 -90.00  126
  45  ω     34.00  97.00   0.50    0.20    --   82.31-112.00-120.00  126
  46  ω     34.00  97.00   0.50    0.20    --   82.31-112.00-150.00  126
  47  ω     29.00  79.00   0.50    0.15    --   71.30 -95.00-150.00  100
  48  ω     40.00  90.00   0.50    0.20    --   82.31 -95.00-120.00  100
  49  ω     40.00  90.00   0.50    0.20    --   82.31 -95.00 -30.00  100
  50  ω     40.00  90.00   0.50    0.20    --   82.31 -95.00  90.00  100

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            21387
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         73.870
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4306
_reflns_number_gt                3916
_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       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The displacement parameters of all atoms belonging to disordered solvent 
residues were constrained to the same value with EADP keyword, and 
additionaly restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list). Their Uii 
displacement parameters were restrained with ISOR keyword to approximate 
isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+3.8253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4306
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.19312(4) 0.54744(2) 0.44951(2) 0.01464(9) Uani 1 1 d . . . . .
S16 S 0.35483(13) 0.72858(8) 0.57894(6) 0.01774(18) Uani 1 1 d . . . . .
S24 S -0.16193(17) 0.78362(12) 0.30352(9) 0.0360(3) Uani 1 1 d . . . . .
N13 N 0.3088(4) 0.4656(3) 0.5378(2) 0.0170(6) Uani 1 1 d . . . . .
N14 N 0.4267(4) 0.5296(3) 0.6337(2) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.0806(4) 0.3539(3) 0.3529(2) 0.0170(6) Uani 1 1 d . . . . .
N26 N 0.0676(5) 0.6439(3) 0.3713(2) 0.0207(7) Uani 1 1 d . . . . .
N17 N 0.5619(5) 0.7330(3) 0.7513(2) 0.0184(6) Uani 1 1 d . . . . .
H17 H 0.590819 0.814826 0.759384 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4526(5) 0.6530(4) 0.6592(3) 0.0182(7) Uani 1 1 d . . . . .
C3 C 0.1326(5) 0.2786(4) 0.4034(3) 0.0169(7) Uani 1 1 d . . . . .
C12 C 0.2612(5) 0.3428(3) 0.5034(3) 0.0169(7) Uani 1 1 d . . . . .
H12 H 0.309109 0.296190 0.542602 0.020 Uiso 1 1 calc R U . . .
C11 C -0.0384(5) 0.2978(4) 0.2565(3) 0.0177(7) Uani 1 1 d . . . . .
C18 C 0.6361(5) 0.7032(4) 0.8364(3) 0.0182(7) Uani 1 1 d . . . . .
C4 C 0.0664(6) 0.1446(4) 0.3626(3) 0.0207(8) Uani 1 1 d . . . . .
H4 H 0.107945 0.094559 0.400100 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5829(6) 0.5807(4) 0.8422(3) 0.0224(8) Uani 1 1 d . . . . .
H19 H 0.500015 0.510097 0.785602 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0850(6) 0.3736(4) 0.1992(3) 0.0226(8) Uani 1 1 d . . . . .
H10 H -0.033769 0.463894 0.227163 0.027 Uiso 1 1 calc R U . . .
C22 C 0.8343(6) 0.7857(4) 1.0078(3) 0.0268(9) Uani 1 1 d . . . . .
H22 H 0.922190 0.855130 1.063735 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7629(6) 0.8048(4) 0.9193(3) 0.0222(8) Uani 1 1 d . . . . .
H23 H 0.800675 0.887768 0.915204 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1142(5) 0.1620(4) 0.2128(3) 0.0198(8) Uani 1 1 d . . . . .
C5 C -0.0583(6) 0.0873(4) 0.2684(3) 0.0220(8) Uani 1 1 d . . . . .
H5 H -0.107057 -0.003161 0.240604 0.026 Uiso 1 1 calc R U . . .
C8 C -0.2839(6) 0.1834(4) 0.0605(3) 0.0264(9) Uani 1 1 d . . . . .
H8 H -0.368066 0.146051 -0.005751 0.032 Uiso 1 1 calc R U . . .
C9 C -0.2038(6) 0.3174(4) 0.1036(3) 0.0255(8) Uani 1 1 d . . . . .
H9 H -0.233020 0.369329 0.065350 0.031 Uiso 1 1 calc R U . . .
C7 C -0.2405(6) 0.1080(4) 0.1139(3) 0.0240(8) Uani 1 1 d . . . . .
H7 H -0.295338 0.017956 0.084602 0.029 Uiso 1 1 calc R U . . .
C25 C -0.0268(6) 0.7015(4) 0.3446(3) 0.0224(8) Uani 1 1 d . . . . .
C20 C 0.6531(6) 0.5639(4) 0.9318(3) 0.0264(9) Uani 1 1 d . . . . .
H20 H 0.615189 0.481174 0.936522 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7770(6) 0.6648(4) 1.0144(3) 0.0281(9) Uani 1 1 d . . . . .
H21 H 0.822620 0.651562 1.075257 0.034 Uiso 1 1 calc R U . . .
O1_1 O 0.6903(5) 0.9953(3) 0.7912(3) 0.0295(10) Uiso 0.685(4) 1 d G . P A 1
S1_1 S 0.55474(19) 1.08618(12) 0.75618(9) 0.0181(4) Uiso 0.685(4) 1 d G . P A 1
C1_1 C 0.7353(6) 1.25247(19) 0.8179(4) 0.0248(13) Uiso 0.685(4) 1 d G . P A 1
H1A_1 H 0.671589 1.314582 0.802499 0.037 Uiso 0.685(4) 1 calc R U P A 1
H1B_1 H 0.776522 1.272002 0.889938 0.037 Uiso 0.685(4) 1 calc R U P A 1
H1C_1 H 0.851266 1.256870 0.793288 0.037 Uiso 0.685(4) 1 calc R U P A 1
C2_1 C 0.5678(9) 1.0633(5) 0.62494(18) 0.0413(16) Uiso 0.685(4) 1 d G . P A 1
H2A_1 H 0.492739 1.112610 0.596496 0.062 Uiso 0.685(4) 1 calc R U P A 1
H2B_1 H 0.705902 1.092713 0.625855 0.062 Uiso 0.685(4) 1 calc R U P A 1
H2C_1 H 0.511400 0.972605 0.584566 0.062 Uiso 0.685(4) 1 calc R U P A 1
O1_2 O 0.572(2) 0.9914(14) 0.7955(13) 0.0295(10) Uiso 0.152(3) 1 d G . P B 2
S1_2 S 0.7208(8) 1.0927(5) 0.7583(4) 0.0181(4) Uiso 0.152(3) 1 d G . P B 2
C1_2 C 0.552(3) 1.082(2) 0.6365(11) 0.0248(13) Uiso 0.152(3) 1 d G . P B 2
H1A_2 H 0.624331 1.137641 0.607420 0.037 Uiso 0.152(3) 1 calc R U P B 2
H1B_2 H 0.507793 0.993433 0.590689 0.037 Uiso 0.152(3) 1 calc R U P B 2
H1C_2 H 0.437562 1.108334 0.648323 0.037 Uiso 0.152(3) 1 calc R U P B 2
C2_2 C 0.714(4) 1.2537(10) 0.8362(17) 0.0413(16) Uiso 0.152(3) 1 d G . P B 2
H2A_2 H 0.797353 1.321237 0.820575 0.062 Uiso 0.152(3) 1 calc R U P B 2
H2B_2 H 0.578193 1.257554 0.821573 0.062 Uiso 0.152(3) 1 calc R U P B 2
H2C_2 H 0.764288 1.265592 0.906665 0.062 Uiso 0.152(3) 1 calc R U P B 2
O1_3 O 0.6397(16) 1.0140(9) 0.7889(8) 0.0295(10) Uiso 0.297(6) 1 d G . P C 3
C1_3 C 0.6223(12) 1.0944(8) 0.7519(6) 0.0181(4) Uiso 0.297(6) 1 d G . P C 3
C2_3 C 0.675(2) 1.2332(8) 0.8132(10) 0.0248(13) Uiso 0.297(6) 1 d G . P C 3
H2A_3 H 0.650492 1.282511 0.769381 0.037 Uiso 0.297(6) 1 calc R U P C 3
H2B_3 H 0.594093 1.243330 0.858881 0.037 Uiso 0.297(6) 1 calc R U P C 3
H2C_3 H 0.815042 1.264087 0.851272 0.037 Uiso 0.297(6) 1 calc R U P C 3
C3_3 C 0.552(3) 1.0628(15) 0.6413(6) 0.0413(16) Uiso 0.297(6) 1 d G . P C 3
H3A_3 H 0.547938 1.140832 0.626445 0.062 Uiso 0.297(6) 1 calc R U P C 3
H3B_3 H 0.642304 1.025447 0.610516 0.062 Uiso 0.297(6) 1 calc R U P C 3
H3C_3 H 0.419066 1.001530 0.614936 0.062 Uiso 0.297(6) 1 calc R U P C 3


_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 N13 1.954(3) . ?
Pd1 N26 2.018(3) . ?
Pd1 N2 2.130(3) . ?
Pd1 S16 2.2505(9) . ?
S16 C15 1.766(4) . ?
S24 C25 1.637(4) . ?
N13 C12 1.290(5) . ?
N13 N14 1.374(4) . ?
N14 C15 1.313(5) . ?
N2 C3 1.346(5) . ?
N2 C11 1.375(5) . ?
N26 C25 1.135(5) . ?
N17 C15 1.353(5) . ?
N17 C18 1.414(5) . ?
N17 H17 0.8800 . ?
C3 C4 1.407(5) . ?
C3 C12 1.442(5) . ?
C12 H12 0.9500 . ?
C11 C10 1.409(5) . ?
C11 C6 1.429(5) . ?
C18 C23 1.394(5) . ?
C18 C19 1.398(5) . ?
C4 C5 1.365(6) . ?
C4 H4 0.9500 . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C10 C9 1.367(6) . ?
C10 H10 0.9500 . ?
C22 C23 1.387(6) . ?
C22 C21 1.388(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C6 C5 1.401(6) . ?
C6 C7 1.420(5) . ?
C5 H5 0.9500 . ?
C8 C7 1.359(6) . ?
C8 C9 1.412(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O1_1 S1_1 1.6877 . ?
S1_1 C1_1 1.8940 . ?
S1_1 C2_1 1.8941 . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
O1_2 S1_2 1.6877 . ?
S1_2 C2_2 1.8940 . ?
S1_2 C1_2 1.8940 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
O1_3 C1_3 1.2060 . ?
C1_3 C2_3 1.5046 . ?
C1_3 C3_3 1.5046 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 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
N13 Pd1 N26 173.72(12) . . ?
N13 Pd1 N2 80.41(12) . . ?
N26 Pd1 N2 104.28(12) . . ?
N13 Pd1 S16 84.05(9) . . ?
N26 Pd1 S16 91.31(9) . . ?
N2 Pd1 S16 164.41(9) . . ?
C15 S16 Pd1 95.49(13) . . ?
C12 N13 N14 119.2(3) . . ?
C12 N13 Pd1 116.4(2) . . ?
N14 N13 Pd1 124.4(2) . . ?
C15 N14 N13 111.8(3) . . ?
C3 N2 C11 118.8(3) . . ?
C3 N2 Pd1 109.0(2) . . ?
C11 N2 Pd1 132.1(3) . . ?
C25 N26 Pd1 163.1(3) . . ?
C15 N17 C18 128.9(3) . . ?
C15 N17 H17 115.5 . . ?
C18 N17 H17 115.5 . . ?
N14 C15 N17 121.0(3) . . ?
N14 C15 S16 124.2(3) . . ?
N17 C15 S16 114.7(3) . . ?
N2 C3 C4 122.8(3) . . ?
N2 C3 C12 116.3(3) . . ?
C4 C3 C12 120.9(3) . . ?
N13 C12 C3 117.6(3) . . ?
N13 C12 H12 121.2 . . ?
C3 C12 H12 121.2 . . ?
N2 C11 C10 120.3(3) . . ?
N2 C11 C6 120.5(3) . . ?
C10 C11 C6 119.1(3) . . ?
C23 C18 C19 119.7(3) . . ?
C23 C18 N17 116.5(3) . . ?
C19 C18 N17 123.7(3) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 C11 118.8(3) . . ?
C7 C6 C11 118.7(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N26 C25 S24 178.7(4) . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O1_1 S1_1 C1_1 102.1 . . ?
O1_1 S1_1 C2_1 102.1 . . ?
C1_1 S1_1 C2_1 97.8 . . ?
S1_1 C1_1 H1A_1 109.5 . . ?
S1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
S1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
S1_1 C2_1 H2A_1 109.5 . . ?
S1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
S1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
O1_2 S1_2 C2_2 102.1 . . ?
O1_2 S1_2 C1_2 102.2 . . ?
C2_2 S1_2 C1_2 97.8 . . ?
S1_2 C1_2 H1A_2 109.5 . . ?
S1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
S1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
S1_2 C2_2 H2A_2 109.5 . . ?
S1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
S1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
O1_3 C1_3 C2_3 122.1 . . ?
O1_3 C1_3 C3_3 122.1 . . ?
C2_3 C1_3 C3_3 115.7 . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?

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
C12 N13 N14 C15 -176.5(3) . . . . ?
Pd1 N13 N14 C15 0.0(4) . . . . ?
N13 N14 C15 N17 179.0(3) . . . . ?
N13 N14 C15 S16 -2.0(4) . . . . ?
C18 N17 C15 N14 -10.9(6) . . . . ?
C18 N17 C15 S16 169.9(3) . . . . ?
Pd1 S16 C15 N14 2.5(3) . . . . ?
Pd1 S16 C15 N17 -178.4(3) . . . . ?
C11 N2 C3 C4 -1.7(5) . . . . ?
Pd1 N2 C3 C4 174.5(3) . . . . ?
C11 N2 C3 C12 178.6(3) . . . . ?
Pd1 N2 C3 C12 -5.2(4) . . . . ?
N14 N13 C12 C3 178.3(3) . . . . ?
Pd1 N13 C12 C3 1.5(4) . . . . ?
N2 C3 C12 N13 2.9(5) . . . . ?
C4 C3 C12 N13 -176.8(3) . . . . ?
C3 N2 C11 C10 -175.7(3) . . . . ?
Pd1 N2 C11 C10 9.2(5) . . . . ?
C3 N2 C11 C6 3.5(5) . . . . ?
Pd1 N2 C11 C6 -171.6(2) . . . . ?
C15 N17 C18 C23 173.3(4) . . . . ?
C15 N17 C18 C19 -9.4(6) . . . . ?
N2 C3 C4 C5 -1.0(6) . . . . ?
C12 C3 C4 C5 178.7(3) . . . . ?
C23 C18 C19 C20 2.1(6) . . . . ?
N17 C18 C19 C20 -175.2(4) . . . . ?
N2 C11 C10 C9 -179.8(3) . . . . ?
C6 C11 C10 C9 1.0(6) . . . . ?
C21 C22 C23 C18 -0.9(6) . . . . ?
C19 C18 C23 C22 -1.0(6) . . . . ?
N17 C18 C23 C22 176.5(3) . . . . ?
N2 C11 C6 C5 -2.7(5) . . . . ?
C10 C11 C6 C5 176.5(3) . . . . ?
N2 C11 C6 C7 178.4(3) . . . . ?
C10 C11 C6 C7 -2.4(5) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C7 C6 C5 C4 178.8(4) . . . . ?
C11 C6 C5 C4 0.0(5) . . . . ?
C11 C10 C9 C8 0.7(6) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C9 C8 C7 C6 -0.3(6) . . . . ?
C5 C6 C7 C8 -176.8(4) . . . . ?
C11 C6 C7 C8 2.0(6) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C23 C22 C21 C20 1.7(6) . . . . ?

_refine_diff_density_max         1.377
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.111

