#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:33:44 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715190
loop_
_publ_author_name
'Mansour, Ahmed M.'
'Khaled, Rabaa M.'
'Radacki, Krzysztof'
'Abo-Zeid, Mona A M'
'Shehab, Ola R.'
'Mostafa, Gamal A. E.'
'Ali, Essam A.'
'Abo-Elfadl, Mahmoud T'
_publ_section_title
;
 Role of the auxiliary ligand in determining the genotoxicity and mode of
 cell death of thiosemicarbazone Pd(II) complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5073
_journal_page_last               5083
_journal_paper_doi               10.1039/d4dt00032c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
;
C18 H13 N5 Pd S2, 0.837(C2 H6 O S), 0.297(C3 H6 O)
;
_chemical_formula_sum            'C20.56 H19.8 N5 O1.13 Pd S2.84'
_chemical_formula_weight         552.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CIF-fill 1.2z (K.Radacki, 2005-22)'
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                106.133(2)
_cell_angle_beta                 102.146(2)
_cell_angle_gamma                102.844(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2577(2)
_cell_length_b                   11.4312(3)
_cell_length_c                   14.6611(4)
_cell_measurement_reflns_used    13013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5390
_cell_measurement_theta_min      4.1810
_cell_volume                     1090.05(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_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_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21387
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.870
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_exptl_absorpt_coefficient_mu    9.609
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       plate
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.377
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+3.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             4306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00032c2.cif
_cod_data_source_block           KR1105_AhMa_a
_cod_depositor_comments          'Adding full bibliography for 7715190.cif.'
_cod_original_cell_volume        1090.05(5)
_cod_original_formula_sum        'C20.56 H19.80 N5 O1.13 Pd S2.84'
_cod_database_code               7715190
_shelx_shelxl_version_number     2018/3
_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'
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
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'
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
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_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_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) . . . . ?
