##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1418104'
_audit_creation_method     'SHELXL-2014/7'
_journal_date_recd_electronic     2015-08-05
_journal_date_accepted     2015-08-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      9
_journal_page_first     m166
_journal_page_last     m166
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2056989015015005
_journal_coeditor_code     TK5379
_publ_contact_author_name     'Ola F. Wendt'
_publ_contact_author_address
;
Centre for Analysis and Synthesis, Department of Chemistry, Lund University,
PO Box 124, S-221 00 Lund, Sweden
;
_publ_contact_author_email     'ola.wendt@chem.lu.se'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '+46462228153'
_publ_section_title
;\
Crystal structure of
(piperidine-1-carbodithioato-κ²S,S)[2-(pyridin-2-yl)phenyl-\
κ²C¹,N]palladium(II)
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kondrashov, Mikhail' .
;
Centre for Analysis and Synthesis, Department of Chemistry, Lund University,
PO Box 124, S-221 00 Lund,
Sweden
;
    'Fleckhaus, André' .
;
Centre for Analysis and Synthesis, Department of Chemistry, Lund University,
PO Box 124, S-221 00 Lund,
Sweden
;
    'Gritcenko, Roman' .
;
Centre for Analysis and Synthesis, Department of Chemistry, Lund University,
PO Box 124, S-221 00 Lund,
Sweden
;
    'Wendt, Ola F.' .
;
Centre for Analysis and Synthesis, Department of Chemistry, Lund University,
PO Box 124, S-221 00 Lund,
Sweden
;
_publ_section_synopsis     .
_chemical_name_systematic
;\
(Piperidine-1-carbodithioato-κ²S,S)[2-(pyridin-2-\
yl)phenyl-κ²C¹,N]palladium(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H18 N2 Pd S2'
_chemical_formula_sum     'C17 H18 N2 Pd S2'
_chemical_formula_iupac     '[Pd (C11 H8 N) (C6 H10 N S2)]'
_chemical_formula_weight     420.85
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_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     24.0780(9)
_cell_length_b     8.5585(2)
_cell_length_c     26.6841(10)
_cell_angle_alpha     90
_cell_angle_beta     113.514(4)
_cell_angle_gamma     90
_cell_volume     5042.2(3)
_cell_formula_units_Z     12
_cell_measurement_reflns_used     8955
_cell_measurement_theta_min     2.4922
_cell_measurement_theta_max     29.0411
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.663
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2544
_exptl_absorpt_coefficient_mu     1.349
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.60369
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.1829
_diffrn_reflns_number     58403
_diffrn_reflns_av_R_equivalents     0.0571
_diffrn_reflns_theta_min     2.521
_diffrn_reflns_theta_max     29.105
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.911
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -32
_diffrn_reflns_limit_h_max     31
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -34
_diffrn_reflns_limit_l_max     35
_refine_special_details     ?
_reflns_number_total     12332
_reflns_number_gt     8246
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0937
_refine_ls_R_factor_gt     0.0515
_refine_ls_wR_factor_gt     0.0830
_refine_ls_wR_factor_ref     0.0963
_refine_ls_goodness_of_fit_ref     1.083
_refine_ls_restrained_S_all     1.083
_refine_ls_number_reflns     12332
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0258P)²+4.0221P] 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     0.775
_refine_diff_density_min     -0.688
_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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd' -0.9988 1.0072
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2011)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.47872(19) 0.9806(5) 0.59090(18) 0.0540(11) Uani d 1 . .
    H H1 0.4729 0.8838 0.6039 0.065 Uiso calc 1 . .
    C C2 0.5189(2) 1.0838(6) 0.6266(2) 0.0637(13) Uani d 1 . .
    H H2 0.5398 1.0577 0.6632 0.076 Uiso calc 1 . .
    C C3 0.5275(2) 1.2265(6) 0.6070(2) 0.0676(14) Uani d 1 . .
    H H3 0.5550 1.2974 0.6303 0.081 Uiso calc 1 . .
    C C4 0.4954(2) 1.2637(5) 0.5531(2) 0.0590(13) Uani d 1 . .
    H H4 0.5008 1.3610 0.5401 0.071 Uiso calc 1 . .
    C C5 0.45500(17) 1.1572(4) 0.51770(18) 0.0429(10) Uani d 1 . .
    C C6 0.41895(17) 1.1804(4) 0.45974(18) 0.0425(10) Uani d 1 . .
    C C11 0.38240(17) 1.0550(4) 0.43218(16) 0.0400(9) Uani d 1 . .
    C C12 0.33523(17) 0.5711(5) 0.47067(16) 0.0421(9) Uani d 1 . .
    C C13 0.25652(19) 0.3891(5) 0.41511(17) 0.0503(11) Uani d 1 . .
    H H13A 0.2655 0.2870 0.4044 0.060 Uiso calc 1 . .
    H H13B 0.2527 0.4626 0.3863 0.060 Uiso calc 1 . .
    C C14 0.19769(18) 0.3824(5) 0.42284(18) 0.0536(11) Uani d 1 . .
    H H14A 0.1658 0.3430 0.3898 0.064 Uiso calc 1 . .
    H H14B 0.1865 0.4867 0.4296 0.064 Uiso calc 1 . .
    C C15 0.2039(2) 0.2771(6) 0.47048(19) 0.0656(14) Uani d 1 . .
    H H15A 0.1670 0.2814 0.4768 0.079 Uiso calc 1 . .
    H H15B 0.2097 0.1701 0.4616 0.079 Uiso calc 1 . .
    C C16 0.25689(19) 0.3259(5) 0.52196(18) 0.0550(12) Uani d 1 . .
    H H16A 0.2486 0.4275 0.5336 0.066 Uiso calc 1 . .
    H H16B 0.2618 0.2515 0.5509 0.066 Uiso calc 1 . .
    C C17 0.31480(18) 0.3338(5) 0.51270(18) 0.0515(11) Uani d 1 . .
    H H17A 0.3474 0.3730 0.5453 0.062 Uiso calc 1 . .
    H H17B 0.3258 0.2301 0.5051 0.062 Uiso calc 1 . .
    N N1 0.44742(14) 1.0153(4) 0.53759(14) 0.0460(8) Uani d 1 . .
    N N2 0.30608(14) 0.4380(4) 0.46629(13) 0.0445(8) Uani d 1 . .
    S S1 0.39245(5) 0.63462(13) 0.53043(5) 0.0510(3) Uani d 1 . .
    S S2 0.31981(5) 0.70232(13) 0.41777(4) 0.0500(3) Uani d 1 . .
    Pd Pd1 0.38867(2) 0.86906(3) 0.48024(2) 0.04174(9) Uani d 1 . .
    C C42 -0.1449(3) 0.3674(7) 0.1333(2) 0.0747(15) Uani d 1 . .
    H H42 -0.1863 0.3804 0.1138 0.090 Uiso calc 1 . .
    C C43 -0.1223(3) 0.2369(7) 0.1647(2) 0.0768(16) Uani d 1 . .
    H H43 -0.1487 0.1610 0.1674 0.092 Uiso calc 1 . .
    C C44 -0.0605(3) 0.2182(6) 0.1925(2) 0.0716(15) Uani d 1 . .
    H H44 -0.0453 0.1289 0.2134 0.086 Uiso calc 1 . .
    C C45 -0.0210(2) 0.3326(5) 0.18941(18) 0.0532(12) Uani d 1 . .
    C C46 0.0450(2) 0.3269(5) 0.21499(18) 0.0535(11) Uani d 1 . .
    C C47 0.0774(3) 0.2004(6) 0.2458(2) 0.0753(16) Uani d 1 . .
    H H47 0.0571 0.1136 0.2510 0.090 Uiso calc 1 . .
    C C48 0.1401(3) 0.2049(7) 0.2685(2) 0.0793(17) Uani d 1 . .
    H H48 0.1618 0.1208 0.2891 0.095 Uiso calc 1 . .
    C C49 0.1703(3) 0.3323(6) 0.2609(2) 0.0709(14) Uani d 1 . .
    H H49 0.2124 0.3349 0.2766 0.085 Uiso calc 1 . .
    C C50 0.1381(2) 0.4575(5) 0.22969(18) 0.0571(12) Uani d 1 . .
    H H50 0.1589 0.5429 0.2244 0.068 Uiso calc 1 . .
    C C51 0.0755(2) 0.4574(5) 0.20639(17) 0.0473(10) Uani d 1 . .
    C C52 0.03404(18) 0.9253(5) 0.12234(16) 0.0453(10) Uani d 1 . .
    C C53 0.10411(19) 1.1262(5) 0.11693(18) 0.0578(12) Uani d 1 . .
    H H53A 0.1342 1.0456 0.1335 0.069 Uiso calc 1 . .
    H H53B 0.1119 1.2115 0.1428 0.069 Uiso calc 1 . .
    C C54 0.1088(2) 1.1846(6) 0.06519(19) 0.0626(13) Uani d 1 . .
    H H54A 0.1483 1.2317 0.0743 0.075 Uiso calc 1 . .
    H H54B 0.1052 1.0970 0.0410 0.075 Uiso calc 1 . .
    C C55 0.0602(2) 1.3033(6) 0.0360(2) 0.0693(14) Uani d 1 . .
    H H55A 0.0657 1.3951 0.0588 0.083 Uiso calc 1 . .
    H H55B 0.0633 1.3352 0.0023 0.083 Uiso calc 1 . .
    C C56 -0.0014(2) 1.2336(5) 0.02334(19) 0.0635(13) Uani d 1 . .
    H H56A -0.0086 1.1498 -0.0030 0.076 Uiso calc 1 . .
    H H56B -0.0322 1.3129 0.0070 0.076 Uiso calc 1 . .
    C C57 -0.0066(2) 1.1706(5) 0.07404(19) 0.0575(12) Uani d 1 . .
    H H57A -0.0061 1.2570 0.0978 0.069 Uiso calc 1 . .
    H H57B -0.0450 1.1167 0.0638 0.069 Uiso calc 1 . .
    N N5 -0.04432(17) 0.4636(4) 0.15885(15) 0.0528(9) Uani d 1 . .
    N N6 0.04299(15) 1.0624(4) 0.10399(14) 0.0467(8) Uani d 1 . .
    S S5 0.09201(5) 0.80207(14) 0.16127(5) 0.0576(3) Uani d 1 . .
    S S6 -0.03610(5) 0.84672(14) 0.10983(5) 0.0585(3) Uani d 1 . .
    Pd Pd3 0.02011(2) 0.62500(4) 0.16033(2) 0.04749(10) Uani d 1 . .
    C C7 0.4200(2) 1.3170(5) 0.4314(2) 0.0562(12) Uani d 1 . .
    H H7 0.4442 1.4006 0.4497 0.067 Uiso calc 1 . .
    C C8 0.3848(2) 1.3272(5) 0.3759(2) 0.0625(13) Uani d 1 . .
    H H8 0.3849 1.4186 0.3571 0.075 Uiso calc 1 . .
    C C9 0.3500(2) 1.2038(6) 0.3487(2) 0.0606(13) Uani d 1 . .
    H H9 0.3272 1.2102 0.3112 0.073 Uiso calc 1 . .
    C C10 0.3488(2) 1.0690(5) 0.37684(18) 0.0545(11) Uani d 1 . .
    H H10 0.3248 0.9857 0.3579 0.065 Uiso calc 1 . .
    C C21 0.4498(2) 0.0167(6) 0.1723(2) 0.0633(13) Uani d 1 . .
    H H21 0.4504 0.1109 0.1551 0.076 Uiso calc 1 . .
    C C22 0.4939(2) -0.0922(7) 0.1785(2) 0.0749(15) Uani d 1 . .
    H H22 0.5235 -0.0731 0.1652 0.090 Uiso calc 1 . .
    C C23 0.4934(3) -0.2304(7) 0.2049(2) 0.0777(16) Uani d 1 . .
    H H23 0.5239 -0.3039 0.2109 0.093 Uiso calc 1 . .
    C C24 0.4481(2) -0.2592(6) 0.22206(19) 0.0699(15) Uani d 1 . .
    H H24 0.4470 -0.3541 0.2386 0.084 Uiso calc 1 . .
    C C25 0.4037(2) -0.1475(5) 0.21495(17) 0.0544(12) Uani d 1 . .
    C C26 0.3526(2) -0.1629(5) 0.23108(17) 0.0529(12) Uani d 1 . .
    C C27 0.3415(2) -0.2961(6) 0.25529(19) 0.0652(14) Uani d 1 . .
    H H27 0.3670 -0.3822 0.2620 0.078 Uiso calc 1 . .
    C C28 0.2925(3) -0.2998(6) 0.26931(19) 0.0723(16) Uani d 1 . .
    H H28 0.2856 -0.3882 0.2863 0.087 Uiso calc 1 . .
    C C29 0.2534(2) -0.1751(6) 0.25874(19) 0.0689(14) Uani d 1 . .
    H H29 0.2200 -0.1791 0.2680 0.083 Uiso calc 1 . .
    C C30 0.2648(2) -0.0418(5) 0.23374(17) 0.0584(12) Uani d 1 . .
    H H30 0.2385 0.0428 0.2264 0.070 Uiso calc 1 . .
    C C31 0.3136(2) -0.0332(5) 0.21989(16) 0.0488(11) Uani d 1 . .
    C C32 0.29763(19) 0.4484(5) 0.14680(16) 0.0474(10) Uani d 1 . .
    C C33 0.2954(2) 0.6764(5) 0.09022(18) 0.0541(11) Uani d 1 . .
    H H33A 0.3330 0.6322 0.0912 0.065 Uiso calc 1 . .
    H H33B 0.3037 0.7812 0.1052 0.065 Uiso calc 1 . .
    C C34 0.2494(2) 0.6829(6) 0.03194(18) 0.0614(13) Uani d 1 . .
    H H34A 0.2450 0.5797 0.0158 0.074 Uiso calc 1 . .
    H H34B 0.2637 0.7530 0.0111 0.074 Uiso calc 1 . .
    C C35 0.1882(2) 0.7388(6) 0.0286(2) 0.0720(15) Uani d 1 . .
    H H35A 0.1910 0.8477 0.0395 0.086 Uiso calc 1 . .
    H H35B 0.1587 0.7308 -0.0088 0.086 Uiso calc 1 . .
    C C36 0.1675(2) 0.6421(6) 0.06549(18) 0.0614(13) Uani d 1 . .
    H H36A 0.1306 0.6868 0.0658 0.074 Uiso calc 1 . .
    H H36B 0.1584 0.5368 0.0511 0.074 Uiso calc 1 . .
    C C37 0.2145(2) 0.6357(5) 0.12260(18) 0.0584(12) Uani d 1 . .
    H H37A 0.2199 0.7390 0.1388 0.070 Uiso calc 1 . .
    H H37B 0.2011 0.5662 0.1443 0.070 Uiso calc 1 . .
    C C41 -0.1044(2) 0.4787(6) 0.1314(2) 0.0636(13) Uani d 1 . .
    H H41 -0.1193 0.5677 0.1102 0.076 Uiso calc 1 . .
    N N3 0.40623(16) -0.0083(4) 0.19014(14) 0.0527(9) Uani d 1 . .
    N N4 0.27226(16) 0.5801(4) 0.12316(14) 0.0499(9) Uani d 1 . .
    S S3 0.36489(5) 0.37714(14) 0.14774(5) 0.0570(3) Uani d 1 . .
    S S4 0.26594(6) 0.32525(13) 0.17964(5) 0.0571(3) Uani d 1 . .
    Pd Pd2 0.34020(2) 0.14795(4) 0.18645(2) 0.04822(10) Uani d 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.057(3) 0.058(3) 0.044(3) -0.006(2) 0.018(2) -0.005(2)
    C2 0.059(3) 0.078(3) 0.049(3) -0.005(3) 0.016(2) -0.020(3)
    C3 0.051(3) 0.074(4) 0.069(4) -0.015(3) 0.016(3) -0.030(3)
    C4 0.053(3) 0.047(3) 0.078(4) -0.011(2) 0.027(3) -0.015(3)
    C5 0.037(2) 0.040(2) 0.056(3) -0.0019(19) 0.023(2) -0.008(2)
    C6 0.038(2) 0.038(2) 0.057(3) 0.0010(18) 0.026(2) -0.003(2)
    C11 0.037(2) 0.040(2) 0.045(3) 0.0036(18) 0.0189(19) -0.0031(19)
    C12 0.040(2) 0.044(2) 0.046(2) -0.0016(19) 0.0220(19) -0.0047(19)
    C13 0.056(3) 0.049(2) 0.045(3) -0.016(2) 0.020(2) -0.010(2)
    C14 0.039(2) 0.067(3) 0.052(3) -0.007(2) 0.015(2) 0.005(2)
    C15 0.046(3) 0.082(3) 0.069(3) -0.009(3) 0.022(2) 0.014(3)
    C16 0.056(3) 0.056(3) 0.055(3) 0.008(2) 0.025(2) 0.016(2)
    C17 0.047(3) 0.049(2) 0.056(3) -0.002(2) 0.017(2) 0.010(2)
    N1 0.0406(19) 0.050(2) 0.049(2) -0.0007(16) 0.0192(17) -0.0078(17)
    N2 0.044(2) 0.0458(19) 0.045(2) -0.0068(17) 0.0192(16) 0.0000(17)
    S1 0.0469(6) 0.0522(6) 0.0465(6) -0.0083(5) 0.0108(5) -0.0018(5)
    S2 0.0547(7) 0.0481(6) 0.0446(6) -0.0095(5) 0.0170(5) 0.0023(5)
    Pd1 0.04080(18) 0.03782(16) 0.04519(19) -0.00455(14) 0.01567(14)
                                                                    -0.00407(15)
    C42 0.073(4) 0.083(4) 0.074(4) -0.025(3) 0.036(3) -0.020(3)
    C43 0.095(5) 0.073(4) 0.077(4) -0.036(3) 0.050(4) -0.017(3)
    C44 0.101(5) 0.063(3) 0.060(3) -0.019(3) 0.042(3) 0.002(3)
    C45 0.083(4) 0.048(3) 0.042(3) -0.007(2) 0.039(3) -0.005(2)
    C46 0.075(3) 0.053(3) 0.041(3) 0.007(2) 0.032(2) 0.003(2)
    C47 0.106(5) 0.068(3) 0.066(4) 0.008(3) 0.049(3) 0.020(3)
    C48 0.102(5) 0.083(4) 0.057(3) 0.030(4) 0.036(3) 0.026(3)
    C49 0.079(4) 0.081(4) 0.056(3) 0.014(3) 0.031(3) 0.004(3)
    C50 0.067(3) 0.056(3) 0.052(3) 0.004(3) 0.028(2) -0.001(2)
    C51 0.062(3) 0.043(2) 0.044(3) -0.002(2) 0.029(2) -0.006(2)
    C52 0.047(2) 0.052(2) 0.042(2) 0.001(2) 0.024(2) 0.000(2)
    C53 0.049(3) 0.061(3) 0.059(3) -0.011(2) 0.016(2) 0.002(2)
    C54 0.058(3) 0.072(3) 0.062(3) -0.022(3) 0.029(3) -0.003(3)
    C55 0.084(4) 0.066(3) 0.058(3) -0.018(3) 0.028(3) 0.013(3)
    C56 0.071(3) 0.055(3) 0.057(3) 0.001(3) 0.018(3) 0.012(2)
    C57 0.051(3) 0.054(3) 0.066(3) 0.004(2) 0.022(2) 0.008(2)
    N5 0.066(3) 0.050(2) 0.052(2) -0.006(2) 0.033(2) -0.0086(19)
    N6 0.040(2) 0.050(2) 0.050(2) -0.0003(17) 0.0174(16) 0.0075(18)
    S5 0.0478(7) 0.0572(7) 0.0656(8) 0.0043(6) 0.0202(6) 0.0132(6)
    S6 0.0443(6) 0.0604(7) 0.0729(8) -0.0049(6) 0.0255(6) 0.0081(6)
    Pd3 0.0554(2) 0.04311(18) 0.0490(2) -0.00138(16) 0.02612(16) -0.00015(16)
    C7 0.053(3) 0.045(2) 0.073(4) -0.004(2) 0.028(3) 0.001(2)
    C8 0.071(3) 0.052(3) 0.073(4) 0.010(3) 0.039(3) 0.017(3)
    C9 0.068(3) 0.063(3) 0.054(3) 0.014(3) 0.027(3) 0.009(3)
    C10 0.060(3) 0.048(2) 0.052(3) 0.005(2) 0.019(2) -0.002(2)
    C21 0.052(3) 0.065(3) 0.065(3) -0.006(3) 0.015(3) -0.009(3)
    C22 0.056(3) 0.091(4) 0.068(4) 0.003(3) 0.015(3) -0.020(3)
    C23 0.069(4) 0.080(4) 0.066(4) 0.024(3) 0.007(3) -0.013(3)
    C24 0.077(4) 0.057(3) 0.051(3) 0.013(3) 0.000(3) 0.001(2)
    C25 0.059(3) 0.047(2) 0.037(2) -0.001(2) -0.003(2) -0.003(2)
    C26 0.058(3) 0.052(3) 0.032(2) -0.007(2) 0.000(2) -0.003(2)
    C27 0.073(4) 0.055(3) 0.047(3) -0.005(3) 0.002(3) 0.002(2)
    C28 0.094(4) 0.061(3) 0.042(3) -0.020(3) 0.006(3) 0.004(2)
    C29 0.075(4) 0.079(4) 0.047(3) -0.026(3) 0.017(3) -0.008(3)
    C30 0.063(3) 0.059(3) 0.043(3) -0.011(2) 0.010(2) -0.008(2)
    C31 0.049(3) 0.051(3) 0.032(2) -0.006(2) 0.002(2) -0.004(2)
    C32 0.052(3) 0.049(2) 0.035(2) -0.003(2) 0.011(2) -0.004(2)
    C33 0.054(3) 0.051(3) 0.056(3) -0.008(2) 0.021(2) 0.004(2)
    C34 0.072(3) 0.065(3) 0.047(3) -0.014(3) 0.024(2) 0.008(2)
    C35 0.062(3) 0.083(4) 0.057(3) -0.007(3) 0.009(3) 0.022(3)
    C36 0.053(3) 0.070(3) 0.058(3) -0.004(3) 0.019(2) 0.001(3)
    C37 0.065(3) 0.059(3) 0.058(3) 0.013(2) 0.031(2) 0.010(2)
    C41 0.061(3) 0.065(3) 0.065(3) -0.004(3) 0.026(3) -0.006(3)
    N3 0.049(2) 0.054(2) 0.042(2) -0.0057(18) 0.0042(18) -0.0072(18)
    N4 0.051(2) 0.055(2) 0.044(2) 0.0026(18) 0.0195(18) 0.0077(18)
    S3 0.0483(7) 0.0545(7) 0.0648(8) 0.0017(6) 0.0189(6) 0.0004(6)
    S4 0.0644(8) 0.0543(7) 0.0540(7) 0.0005(6) 0.0251(6) 0.0104(6)
    Pd2 0.0496(2) 0.04335(18) 0.0424(2) -0.00218(16) 0.00854(15) -0.00136(15)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 N1 . 1.351(5) ?
    C1 C2 . 1.374(6) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.377(7) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.371(6) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.392(5) ?
    C4 H4 . 0.9300 ?
    C5 N1 . 1.366(5) ?
    C5 C6 . 1.454(6) ?
    C6 C11 . 1.397(5) ?
    C6 C7 . 1.398(6) ?
    C11 C10 . 1.377(5) ?
    C11 Pd1 . 2.011(4) ?
    C12 N2 . 1.319(5) ?
    C12 S2 . 1.725(4) ?
    C12 S1 . 1.727(4) ?
    C13 N2 . 1.471(5) ?
    C13 C14 . 1.512(5) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C15 . 1.516(6) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 C16 . 1.513(6) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.512(6) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 N2 . 1.471(5) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    N1 Pd1 . 2.045(3) ?
    S1 Pd1 . 2.3939(11) ?
    S2 Pd1 . 2.3149(11) ?
    C42 C43 . 1.373(7) ?
    C42 C41 . 1.378(6) ?
    C42 H42 . 0.9300 ?
    C43 C44 . 1.382(7) ?
    C43 H43 . 0.9300 ?
    C44 C45 . 1.390(6) ?
    C44 H44 . 0.9300 ?
    C45 N5 . 1.368(5) ?
    C45 C46 . 1.459(6) ?
    C46 C47 . 1.395(6) ?
    C46 C51 . 1.405(6) ?
    C47 C48 . 1.384(7) ?
    C47 H47 . 0.9300 ?
    C48 C49 . 1.371(7) ?
    C48 H48 . 0.9300 ?
    C49 C50 . 1.388(6) ?
    C49 H49 . 0.9300 ?
    C50 C51 . 1.382(6) ?
    C50 H50 . 0.9300 ?
    C51 Pd3 . 2.009(4) ?
    C52 N6 . 1.322(5) ?
    C52 S6 . 1.722(4) ?
    C52 S5 . 1.727(4) ?
    C53 N6 . 1.476(5) ?
    C53 C54 . 1.515(6) ?
    C53 H53A . 0.9700 ?
    C53 H53B . 0.9700 ?
    C54 C55 . 1.511(6) ?
    C54 H54A . 0.9700 ?
    C54 H54B . 0.9700 ?
    C55 C56 . 1.506(6) ?
    C55 H55A . 0.9700 ?
    C55 H55B . 0.9700 ?
    C56 C57 . 1.508(6) ?
    C56 H56A . 0.9700 ?
    C56 H56B . 0.9700 ?
    C57 N6 . 1.470(5) ?
    C57 H57A . 0.9700 ?
    C57 H57B . 0.9700 ?
    N5 C41 . 1.342(5) ?
    N5 Pd3 . 2.065(4) ?
    S5 Pd3 . 2.2935(12) ?
    S6 Pd3 . 2.4069(12) ?
    C7 C8 . 1.384(6) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.363(6) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.383(6) ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C21 N3 . 1.331(6) ?
    C21 C22 . 1.372(6) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.378(7) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.364(7) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.390(6) ?
    C24 H24 . 0.9300 ?
    C25 N3 . 1.376(5) ?
    C25 C26 . 1.461(6) ?
    C26 C27 . 1.388(6) ?
    C26 C31 . 1.408(6) ?
    C27 C28 . 1.374(7) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.376(7) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.403(6) ?
    C29 H29 . 0.9300 ?
    C30 C31 . 1.368(6) ?
    C30 H30 . 0.9300 ?
    C31 Pd2 . 2.016(4) ?
    C32 N4 . 1.317(5) ?
    C32 S3 . 1.721(4) ?
    C32 S4 . 1.730(4) ?
    C33 N4 . 1.467(5) ?
    C33 C34 . 1.508(6) ?
    C33 H33A . 0.9700 ?
    C33 H33B . 0.9700 ?
    C34 C35 . 1.517(6) ?
    C34 H34A . 0.9700 ?
    C34 H34B . 0.9700 ?
    C35 C36 . 1.514(6) ?
    C35 H35A . 0.9700 ?
    C35 H35B . 0.9700 ?
    C36 C37 . 1.494(6) ?
    C36 H36A . 0.9700 ?
    C36 H36B . 0.9700 ?
    C37 N4 . 1.464(5) ?
    C37 H37A . 0.9700 ?
    C37 H37B . 0.9700 ?
    C41 H41 . 0.9300 ?
    N3 Pd2 . 2.050(4) ?
    S3 Pd2 . 2.3996(12) ?
    S4 Pd2 . 2.2963(13) ?
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
    N1 C1 C2 . . 122.1(4) ?
    N1 C1 H1 . . 118.9 ?
    C2 C1 H1 . . 118.9 ?
    C1 C2 C3 . . 118.6(5) ?
    C1 C2 H2 . . 120.7 ?
    C3 C2 H2 . . 120.7 ?
    C4 C3 C2 . . 119.8(5) ?
    C4 C3 H3 . . 120.1 ?
    C2 C3 H3 . . 120.1 ?
    C3 C4 C5 . . 120.5(4) ?
    C3 C4 H4 . . 119.7 ?
    C5 C4 H4 . . 119.7 ?
    N1 C5 C4 . . 119.0(4) ?
    N1 C5 C6 . . 114.8(3) ?
    C4 C5 C6 . . 126.2(4) ?
    C11 C6 C7 . . 120.1(4) ?
    C11 C6 C5 . . 116.0(4) ?
    C7 C6 C5 . . 123.9(4) ?
    C10 C11 C6 . . 118.4(4) ?
    C10 C11 Pd1 . . 128.0(3) ?
    C6 C11 Pd1 . . 113.6(3) ?
    N2 C12 S2 . . 123.9(3) ?
    N2 C12 S1 . . 123.7(3) ?
    S2 C12 S1 . . 112.5(2) ?
    N2 C13 C14 . . 110.0(3) ?
    N2 C13 H13A . . 109.7 ?
    C14 C13 H13A . . 109.7 ?
    N2 C13 H13B . . 109.7 ?
    C14 C13 H13B . . 109.7 ?
    H13A C13 H13B . . 108.2 ?
    C13 C14 C15 . . 110.6(4) ?
    C13 C14 H14A . . 109.5 ?
    C15 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    C15 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 108.1 ?
    C16 C15 C14 . . 111.3(4) ?
    C16 C15 H15A . . 109.4 ?
    C14 C15 H15A . . 109.4 ?
    C16 C15 H15B . . 109.4 ?
    C14 C15 H15B . . 109.4 ?
    H15A C15 H15B . . 108.0 ?
    C17 C16 C15 . . 111.2(4) ?
    C17 C16 H16A . . 109.4 ?
    C15 C16 H16A . . 109.4 ?
    C17 C16 H16B . . 109.4 ?
    C15 C16 H16B . . 109.4 ?
    H16A C16 H16B . . 108.0 ?
    N2 C17 C16 . . 109.5(3) ?
    N2 C17 H17A . . 109.8 ?
    C16 C17 H17A . . 109.8 ?
    N2 C17 H17B . . 109.8 ?
    C16 C17 H17B . . 109.8 ?
    H17A C17 H17B . . 108.2 ?
    C1 N1 C5 . . 120.0(4) ?
    C1 N1 Pd1 . . 125.6(3) ?
    C5 N1 Pd1 . . 114.4(3) ?
    C12 N2 C13 . . 122.3(3) ?
    C12 N2 C17 . . 123.8(3) ?
    C13 N2 C17 . . 113.6(3) ?
    C12 S1 Pd1 . . 84.79(14) ?
    C12 S2 Pd1 . . 87.34(14) ?
    C11 Pd1 N1 . . 81.17(15) ?
    C11 Pd1 S2 . . 100.29(12) ?
    N1 Pd1 S2 . . 177.45(10) ?
    C11 Pd1 S1 . . 175.08(12) ?
    N1 Pd1 S1 . . 103.52(10) ?
    S2 Pd1 S1 . . 75.09(4) ?
    C43 C42 C41 . . 118.2(5) ?
    C43 C42 H42 . . 120.9 ?
    C41 C42 H42 . . 120.9 ?
    C42 C43 C44 . . 120.0(5) ?
    C42 C43 H43 . . 120.0 ?
    C44 C43 H43 . . 120.0 ?
    C43 C44 C45 . . 120.1(5) ?
    C43 C44 H44 . . 119.9 ?
    C45 C44 H44 . . 119.9 ?
    N5 C45 C44 . . 119.0(5) ?
    N5 C45 C46 . . 114.7(4) ?
    C44 C45 C46 . . 126.3(5) ?
    C47 C46 C51 . . 120.4(5) ?
    C47 C46 C45 . . 123.5(5) ?
    C51 C46 C45 . . 116.1(4) ?
    C48 C47 C46 . . 119.5(5) ?
    C48 C47 H47 . . 120.2 ?
    C46 C47 H47 . . 120.2 ?
    C49 C48 C47 . . 120.6(5) ?
    C49 C48 H48 . . 119.7 ?
    C47 C48 H48 . . 119.7 ?
    C48 C49 C50 . . 119.9(5) ?
    C48 C49 H49 . . 120.0 ?
    C50 C49 H49 . . 120.0 ?
    C51 C50 C49 . . 121.2(5) ?
    C51 C50 H50 . . 119.4 ?
    C49 C50 H50 . . 119.4 ?
    C50 C51 C46 . . 118.3(4) ?
    C50 C51 Pd3 . . 127.8(3) ?
    C46 C51 Pd3 . . 113.9(3) ?
    N6 C52 S6 . . 124.5(3) ?
    N6 C52 S5 . . 123.6(3) ?
    S6 C52 S5 . . 111.9(2) ?
    N6 C53 C54 . . 109.8(4) ?
    N6 C53 H53A . . 109.7 ?
    C54 C53 H53A . . 109.7 ?
    N6 C53 H53B . . 109.7 ?
    C54 C53 H53B . . 109.7 ?
    H53A C53 H53B . . 108.2 ?
    C55 C54 C53 . . 111.6(4) ?
    C55 C54 H54A . . 109.3 ?
    C53 C54 H54A . . 109.3 ?
    C55 C54 H54B . . 109.3 ?
    C53 C54 H54B . . 109.3 ?
    H54A C54 H54B . . 108.0 ?
    C56 C55 C54 . . 109.9(4) ?
    C56 C55 H55A . . 109.7 ?
    C54 C55 H55A . . 109.7 ?
    C56 C55 H55B . . 109.7 ?
    C54 C55 H55B . . 109.7 ?
    H55A C55 H55B . . 108.2 ?
    C55 C56 C57 . . 111.6(4) ?
    C55 C56 H56A . . 109.3 ?
    C57 C56 H56A . . 109.3 ?
    C55 C56 H56B . . 109.3 ?
    C57 C56 H56B . . 109.3 ?
    H56A C56 H56B . . 108.0 ?
    N6 C57 C56 . . 111.9(4) ?
    N6 C57 H57A . . 109.2 ?
    C56 C57 H57A . . 109.2 ?
    N6 C57 H57B . . 109.2 ?
    C56 C57 H57B . . 109.2 ?
    H57A C57 H57B . . 107.9 ?
    C41 N5 C45 . . 120.1(4) ?
    C41 N5 Pd3 . . 125.7(3) ?
    C45 N5 Pd3 . . 114.2(3) ?
    C52 N6 C57 . . 122.9(3) ?
    C52 N6 C53 . . 122.4(4) ?
    C57 N6 C53 . . 114.4(3) ?
    C52 S5 Pd3 . . 88.37(15) ?
    C52 S6 Pd3 . . 84.87(14) ?
    C51 Pd3 N5 . . 81.04(16) ?
    C51 Pd3 S5 . . 98.70(13) ?
    N5 Pd3 S5 . . 179.26(10) ?
    C51 Pd3 S6 . . 173.14(13) ?
    N5 Pd3 S6 . . 105.44(11) ?
    S5 Pd3 S6 . . 74.84(4) ?
    C8 C7 C6 . . 119.7(4) ?
    C8 C7 H7 . . 120.1 ?
    C6 C7 H7 . . 120.1 ?
    C9 C8 C7 . . 120.3(4) ?
    C9 C8 H8 . . 119.8 ?
    C7 C8 H8 . . 119.8 ?
    C8 C9 C10 . . 119.9(5) ?
    C8 C9 H9 . . 120.1 ?
    C10 C9 H9 . . 120.1 ?
    C11 C10 C9 . . 121.6(4) ?
    C11 C10 H10 . . 119.2 ?
    C9 C10 H10 . . 119.2 ?
    N3 C21 C22 . . 122.0(5) ?
    N3 C21 H21 . . 119.0 ?
    C22 C21 H21 . . 119.0 ?
    C21 C22 C23 . . 118.8(5) ?
    C21 C22 H22 . . 120.6 ?
    C23 C22 H22 . . 120.6 ?
    C24 C23 C22 . . 119.8(5) ?
    C24 C23 H23 . . 120.1 ?
    C22 C23 H23 . . 120.1 ?
    C23 C24 C25 . . 120.3(5) ?
    C23 C24 H24 . . 119.8 ?
    C25 C24 H24 . . 119.8 ?
    N3 C25 C24 . . 118.8(5) ?
    N3 C25 C26 . . 115.1(4) ?
    C24 C25 C26 . . 126.1(5) ?
    C27 C26 C31 . . 120.7(5) ?
    C27 C26 C25 . . 123.6(5) ?
    C31 C26 C25 . . 115.8(4) ?
    C28 C27 C26 . . 119.5(5) ?
    C28 C27 H27 . . 120.2 ?
    C26 C27 H27 . . 120.2 ?
    C27 C28 C29 . . 121.2(5) ?
    C27 C28 H28 . . 119.4 ?
    C29 C28 H28 . . 119.4 ?
    C28 C29 C30 . . 118.7(5) ?
    C28 C29 H29 . . 120.6 ?
    C30 C29 H29 . . 120.6 ?
    C31 C30 C29 . . 121.7(5) ?
    C31 C30 H30 . . 119.2 ?
    C29 C30 H30 . . 119.2 ?
    C30 C31 C26 . . 118.2(4) ?
    C30 C31 Pd2 . . 128.3(4) ?
    C26 C31 Pd2 . . 113.4(3) ?
    N4 C32 S3 . . 124.3(3) ?
    N4 C32 S4 . . 123.4(3) ?
    S3 C32 S4 . . 112.3(2) ?
    N4 C33 C34 . . 109.9(3) ?
    N4 C33 H33A . . 109.7 ?
    C34 C33 H33A . . 109.7 ?
    N4 C33 H33B . . 109.7 ?
    C34 C33 H33B . . 109.7 ?
    H33A C33 H33B . . 108.2 ?
    C33 C34 C35 . . 111.7(4) ?
    C33 C34 H34A . . 109.3 ?
    C35 C34 H34A . . 109.3 ?
    C33 C34 H34B . . 109.3 ?
    C35 C34 H34B . . 109.3 ?
    H34A C34 H34B . . 107.9 ?
    C36 C35 C34 . . 110.7(4) ?
    C36 C35 H35A . . 109.5 ?
    C34 C35 H35A . . 109.5 ?
    C36 C35 H35B . . 109.5 ?
    C34 C35 H35B . . 109.5 ?
    H35A C35 H35B . . 108.1 ?
    C37 C36 C35 . . 111.8(4) ?
    C37 C36 H36A . . 109.3 ?
    C35 C36 H36A . . 109.3 ?
    C37 C36 H36B . . 109.3 ?
    C35 C36 H36B . . 109.3 ?
    H36A C36 H36B . . 107.9 ?
    N4 C37 C36 . . 110.6(4) ?
    N4 C37 H37A . . 109.5 ?
    C36 C37 H37A . . 109.5 ?
    N4 C37 H37B . . 109.5 ?
    C36 C37 H37B . . 109.5 ?
    H37A C37 H37B . . 108.1 ?
    N5 C41 C42 . . 122.5(5) ?
    N5 C41 H41 . . 118.8 ?
    C42 C41 H41 . . 118.8 ?
    C21 N3 C25 . . 120.3(4) ?
    C21 N3 Pd2 . . 125.8(3) ?
    C25 N3 Pd2 . . 113.9(3) ?
    C32 N4 C37 . . 122.7(4) ?
    C32 N4 C33 . . 123.6(4) ?
    C37 N4 C33 . . 113.4(3) ?
    C32 S3 Pd2 . . 84.42(15) ?
    C32 S4 Pd2 . . 87.47(15) ?
    C31 Pd2 N3 . . 81.62(17) ?
    C31 Pd2 S4 . . 99.70(14) ?
    N3 Pd2 S4 . . 178.20(11) ?
    C31 Pd2 S3 . . 174.86(14) ?
    N3 Pd2 S3 . . 103.49(11) ?
    S4 Pd2 S3 . . 75.20(4) ?
