# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_fikc37
_database_code_depnum_ccdc_archive 'CCDC 742821'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H22 Cl2 N4 O2 Pd S'
_chemical_formula_sum            'C14 H22 Cl2 N4 O2 Pd S'
_chemical_formula_weight         487.72

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.591(17)
_cell_length_b                   8.750(7)
_cell_length_c                   30.538(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3899(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      21

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        1
_diffrn_reflns_number            12207
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         29.98
_reflns_number_total             5773
_reflns_number_gt                4419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4/PC (Kretschmar, 1996)'
_computing_cell_refinement       'CAD-4/PC (Kretschmar, 1996)'
_computing_data_reduction        'XCAD4 (Harms and Wocadlo, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.8282P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         5773
_refine_ls_number_parameters     440
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.76687(2) 0.56876(4) 0.846526(13) 0.03196(8) Uani 1 1 d . . .
Pd2 Pd 1.02257(2) 0.57061(4) 0.653170(13) 0.03165(8) Uani 1 1 d . . .
Cl11 Cl 0.63756(10) 0.43943(15) 0.82561(6) 0.0510(3) Uani 1 1 d . . .
Cl12 Cl 0.89494(9) 0.70236(17) 0.86785(7) 0.0566(4) Uani 1 1 d . . .
S12 S 0.67609(9) 0.58809(13) 0.97715(5) 0.0365(3) Uani 1 1 d . . .
N11 N 0.8282(3) 0.3677(5) 0.86116(15) 0.0378(9) Uani 1 1 d . . .
N12 N 0.8307(3) 0.3100(5) 0.90229(16) 0.0353(9) Uani 1 1 d . . .
N13 N 0.6506(3) 0.8375(4) 0.86728(14) 0.0345(9) Uani 1 1 d . . .
N14 N 0.7027(3) 0.7685(5) 0.8355(2) 0.0369(12) Uani 1 1 d . . .
C11 C 0.8623(4) 0.2598(6) 0.8353(3) 0.041(2) Uani 1 1 d . . .
C12 C 0.8872(4) 0.1348(6) 0.8598(2) 0.0446(14) Uani 1 1 d . . .
H12 H 0.9131 0.0447 0.8494 0.053 Uiso 1 1 calc R . .
C13 C 0.8665(3) 0.1679(6) 0.9023(2) 0.0406(14) Uani 1 1 d . . .
C14 C 0.8700(5) 0.2862(9) 0.7867(3) 0.071(2) Uani 1 1 d . . .
H14A H 0.8316 0.3705 0.7784 0.107 Uiso 1 1 calc R . .
H14B H 0.8508 0.1960 0.7713 0.107 Uiso 1 1 calc R . .
H14C H 0.9325 0.3090 0.7793 0.107 Uiso 1 1 calc R . .
C15 C 0.8791(5) 0.0771(6) 0.9434(3) 0.0585(17) Uani 1 1 d . . .
H15A H 0.9180 0.1324 0.9632 0.088 Uiso 1 1 calc R . .
H15B H 0.9067 -0.0194 0.9364 0.088 Uiso 1 1 calc R . .
H15C H 0.8205 0.0602 0.9569 0.088 Uiso 1 1 calc R . .
C16 C 0.8076(4) 0.4077(5) 0.9393(2) 0.0409(12) Uani 1 1 d . . .
H16A H 0.8330 0.5087 0.9344 0.049 Uiso 1 1 calc R . .
H16B H 0.8355 0.3665 0.9656 0.049 Uiso 1 1 calc R . .
C17 C 0.7040(4) 0.4218(5) 0.94644(19) 0.0383(11) Uani 1 1 d . . .
H17A H 0.6820 0.3320 0.9618 0.046 Uiso 1 1 calc R . .
H17B H 0.6734 0.4260 0.9183 0.046 Uiso 1 1 calc R . .
O18 O 0.7421(3) 0.6032(5) 1.01151(14) 0.0534(10) Uani 1 1 d . . .
O19 O 0.5807(3) 0.5797(4) 0.98909(16) 0.0511(10) Uani 1 1 d . . .
C110 C 0.6922(4) 0.7440(5) 0.9407(3) 0.038(2) Uani 1 1 d . . .
H11A H 0.6912 0.8385 0.9573 0.046 Uiso 1 1 calc R . .
H11B H 0.7520 0.7351 0.9271 0.046 Uiso 1 1 calc R . .
C111 C 0.6177(4) 0.7515(5) 0.9043(3) 0.0374(18) Uani 1 1 d . . .
H11F H 0.6019 0.6488 0.8951 0.045 Uiso 1 1 calc R . .
H11G H 0.5628 0.7995 0.9159 0.045 Uiso 1 1 calc R . .
C112 C 0.6304(3) 0.9820(5) 0.85509(18) 0.0371(11) Uani 1 1 d . . .
C113 C 0.6704(4) 1.0052(6) 0.8155(2) 0.0439(13) Uani 1 1 d . . .
H113 H 0.6681 1.0946 0.7990 0.053 Uiso 1 1 calc R . .
C114 C 0.7154(3) 0.8717(6) 0.80402(19) 0.0402(11) Uani 1 1 d . . .
C115 C 0.5737(4) 1.0858(6) 0.8835(2) 0.0501(14) Uani 1 1 d . . .
H11C H 0.5683 1.1840 0.8697 0.075 Uiso 1 1 calc R . .
H11D H 0.6028 1.0972 0.9115 0.075 Uiso 1 1 calc R . .
H11E H 0.5138 1.0423 0.8874 0.075 Uiso 1 1 calc R . .
C116 C 0.7727(4) 0.8351(8) 0.7652(2) 0.0613(18) Uani 1 1 d . . .
H11H H 0.8321 0.8807 0.7685 0.092 Uiso 1 1 calc R . .
H11I H 0.7439 0.8746 0.7393 0.092 Uiso 1 1 calc R . .
H11J H 0.7791 0.7262 0.7626 0.092 Uiso 1 1 calc R . .
Cl22 Cl 1.15234(9) 0.69772(16) 0.63077(6) 0.0560(4) Uani 1 1 d . . .
Cl21 Cl 0.89192(10) 0.45018(16) 0.67610(7) 0.0524(4) Uani 1 1 d . . .
S22 S 0.92985(9) 0.59035(13) 0.52332(5) 0.0360(3) Uani 1 1 d . . .
N21 N 0.9633(3) 0.7735(5) 0.66342(19) 0.0333(10) Uani 1 1 d . . .
N22 N 0.9087(3) 0.8427(4) 0.63293(15) 0.0346(9) Uani 1 1 d . . .
N23 N 1.0834(3) 0.3097(5) 0.59709(17) 0.0353(10) Uani 1 1 d . . .
N24 N 1.0811(3) 0.3673(4) 0.63851(15) 0.0338(9) Uani 1 1 d . . .
C21 C 0.9774(3) 0.8768(5) 0.69506(18) 0.0401(11) Uani 1 1 d . . .
C22 C 0.9314(3) 1.0117(6) 0.6842(2) 0.0413(12) Uani 1 1 d . . .
H22 H 0.9298 1.1008 0.7008 0.050 Uiso 1 1 calc R . .
C23 C 0.8894(3) 0.9892(5) 0.64499(18) 0.0362(12) Uani 1 1 d . . .
C25 C 1.0344(5) 0.8382(9) 0.7334(3) 0.068(2) Uani 1 1 d . . .
H25A H 1.0057 0.7577 0.7497 0.102 Uiso 1 1 calc R . .
H25B H 1.0410 0.9267 0.7517 0.102 Uiso 1 1 calc R . .
H25C H 1.0938 0.8050 0.7237 0.102 Uiso 1 1 calc R . .
C24 C 0.8340(4) 1.0911(6) 0.6170(2) 0.0514(14) Uani 1 1 d . . .
H24A H 0.8254 1.1873 0.6316 0.077 Uiso 1 1 calc R . .
H24B H 0.7754 1.0449 0.6116 0.077 Uiso 1 1 calc R . .
H24C H 0.8651 1.1075 0.5897 0.077 Uiso 1 1 calc R . .
C26 C 0.8767(4) 0.7575(5) 0.5948(3) 0.0333(17) Uani 1 1 d . . .
H26A H 0.8220 0.8064 0.5834 0.040 Uiso 1 1 calc R . .
H26B H 0.8600 0.6549 0.6039 0.040 Uiso 1 1 calc R . .
C27 C 0.9466(4) 0.7474(4) 0.5591(3) 0.0322(18) Uani 1 1 d . . .
H27A H 1.0070 0.7393 0.5723 0.039 Uiso 1 1 calc R . .
H27B H 0.9451 0.8412 0.5422 0.039 Uiso 1 1 calc R . .
O28 O 0.8347(3) 0.5839(4) 0.51175(15) 0.0492(10) Uani 1 1 d . . .
O29 O 0.9955(3) 0.6029(4) 0.48846(15) 0.0543(10) Uani 1 1 d . . .
C210 C 0.9571(3) 0.4254(5) 0.55457(19) 0.0373(11) Uani 1 1 d . . .
H21G H 0.9289 0.4333 0.5833 0.045 Uiso 1 1 calc R . .
H21H H 0.9324 0.3356 0.5402 0.045 Uiso 1 1 calc R . .
C211 C 1.0605(3) 0.4075(5) 0.55980(19) 0.0369(11) Uani 1 1 d . . .
H21I H 1.0859 0.3636 0.5333 0.044 Uiso 1 1 calc R . .
H21J H 1.0881 0.5074 0.5640 0.044 Uiso 1 1 calc R . .
C212 C 1.1199(3) 0.1674(6) 0.5971(2) 0.0348(11) Uani 1 1 d . . .
C213 C 1.1401(4) 0.1325(5) 0.6394(2) 0.0446(14) Uani 1 1 d . . .
H213 H 1.1654 0.0414 0.6494 0.053 Uiso 1 1 calc R . .
C214 C 1.1158(5) 0.2597(6) 0.6651(3) 0.042(2) Uani 1 1 d . . .
C215 C 1.1313(5) 0.0769(6) 0.5560(2) 0.0559(15) Uani 1 1 d . . .
H21A H 1.0792 0.0928 0.5373 0.084 Uiso 1 1 calc R . .
H21B H 1.1361 -0.0296 0.5631 0.084 Uiso 1 1 calc R . .
H21C H 1.1859 0.1094 0.5411 0.084 Uiso 1 1 calc R . .
C216 C 1.1255(5) 0.2855(9) 0.7125(3) 0.0619(18) Uani 1 1 d . . .
H21D H 1.1642 0.3724 0.7174 0.093 Uiso 1 1 calc R . .
H21E H 1.1523 0.1968 0.7258 0.093 Uiso 1 1 calc R . .
H21F H 1.0662 0.3040 0.7250 0.093 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.03513(15) 0.02611(14) 0.03465(19) 0.0043(2) -0.00064(14) 0.00069(12)
Pd2 0.03466(15) 0.02656(14) 0.03374(18) -0.0036(2) -0.00013(15) 0.00100(12)
Cl11 0.0512(7) 0.0436(7) 0.0580(10) 0.0062(6) -0.0171(7) -0.0097(6)
Cl12 0.0389(6) 0.0374(7) 0.0933(12) 0.0017(7) -0.0104(7) -0.0044(5)
S12 0.0454(6) 0.0361(6) 0.0279(6) 0.0021(4) 0.0024(5) 0.0039(5)
N11 0.039(2) 0.034(2) 0.040(3) 0.0011(16) -0.0014(18) 0.0030(17)
N12 0.041(2) 0.030(2) 0.035(3) 0.0008(17) -0.003(2) 0.0047(18)
N13 0.040(2) 0.0270(17) 0.037(2) 0.0077(16) 0.0001(18) 0.0014(15)
N14 0.035(2) 0.0294(17) 0.047(4) 0.0102(19) 0.001(2) 0.0022(15)
C11 0.044(3) 0.032(3) 0.046(6) -0.007(2) 0.007(3) 0.0040(18)
C12 0.041(3) 0.033(2) 0.060(4) -0.010(2) 0.000(2) 0.005(2)
C13 0.036(2) 0.028(2) 0.057(4) 0.005(2) -0.004(2) 0.002(2)
C14 0.101(6) 0.064(4) 0.049(5) -0.010(4) 0.028(4) 0.005(4)
C15 0.070(4) 0.036(3) 0.070(5) 0.012(3) -0.010(3) 0.011(3)
C16 0.046(3) 0.034(2) 0.043(3) 0.000(2) -0.007(2) 0.005(2)
C17 0.048(3) 0.033(2) 0.034(3) 0.0002(19) 0.001(2) 0.001(2)
O18 0.065(2) 0.062(2) 0.033(2) -0.0019(17) -0.010(2) 0.009(2)
O19 0.051(2) 0.055(2) 0.048(3) 0.0087(18) 0.0158(19) 0.0052(17)
C110 0.041(3) 0.033(4) 0.041(6) 0.0022(18) 0.001(3) -0.0015(17)
C111 0.033(3) 0.041(4) 0.039(5) 0.0103(19) -0.002(3) 0.0013(17)
C112 0.040(2) 0.029(2) 0.043(3) 0.0078(19) -0.003(2) -0.0023(18)
C113 0.052(3) 0.038(3) 0.041(3) 0.017(2) -0.002(2) 0.001(2)
C114 0.040(3) 0.041(2) 0.040(3) 0.009(2) 0.002(2) -0.003(2)
C115 0.055(3) 0.037(3) 0.058(4) 0.004(2) 0.006(3) 0.002(2)
C116 0.072(4) 0.060(4) 0.052(4) 0.018(3) 0.013(3) 0.000(3)
Cl22 0.0379(6) 0.0390(7) 0.0909(12) -0.0025(7) 0.0099(7) -0.0038(5)
Cl21 0.0525(7) 0.0438(7) 0.0609(10) 0.0006(7) 0.0148(7) -0.0095(6)
S22 0.0438(6) 0.0363(6) 0.0280(6) -0.0008(4) -0.0027(5) 0.0020(5)
N21 0.0354(19) 0.0343(17) 0.030(3) -0.0063(18) -0.0012(18) 0.0001(16)
N22 0.035(2) 0.0309(19) 0.038(2) -0.0096(16) -0.0003(17) 0.0040(15)
N23 0.042(2) 0.033(2) 0.031(2) -0.0029(17) -0.001(2) 0.0073(19)
N24 0.042(2) 0.0276(18) 0.032(2) 0.0006(15) -0.0015(18) 0.0053(16)
C21 0.042(3) 0.040(2) 0.038(3) -0.014(2) 0.003(2) 0.000(2)
C22 0.043(3) 0.035(2) 0.046(3) -0.011(2) 0.004(2) -0.003(2)
C23 0.036(2) 0.026(2) 0.046(4) -0.0071(19) 0.013(2) -0.0005(17)
C25 0.074(4) 0.078(5) 0.053(5) -0.022(4) -0.024(3) 0.015(4)
C24 0.055(3) 0.034(3) 0.065(4) -0.003(2) -0.003(3) 0.006(2)
C26 0.031(3) 0.029(3) 0.040(5) -0.0078(17) -0.001(2) 0.0000(15)
C27 0.035(3) 0.024(3) 0.037(6) 0.0013(15) -0.001(3) -0.0004(15)
O28 0.047(2) 0.053(2) 0.047(3) -0.0027(18) -0.0156(18) 0.0019(16)
O29 0.069(3) 0.060(2) 0.035(2) 0.0037(17) 0.012(2) 0.007(2)
C210 0.043(3) 0.031(2) 0.038(3) -0.0042(19) -0.001(2) -0.0035(19)
C211 0.045(3) 0.033(2) 0.032(3) 0.0026(18) 0.006(2) 0.008(2)
C212 0.038(3) 0.026(2) 0.041(3) -0.001(2) 0.008(2) 0.0014(19)
C213 0.047(3) 0.026(2) 0.061(4) 0.003(2) -0.001(3) 0.009(2)
C214 0.046(3) 0.039(3) 0.040(6) 0.004(2) -0.006(3) -0.0016(19)
C215 0.073(4) 0.040(3) 0.054(4) -0.011(3) 0.014(3) 0.005(3)
C216 0.081(5) 0.061(4) 0.043(4) 0.000(4) -0.010(3) 0.009(4)

_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 N14 2.011(4) . ?
Pd1 N11 2.024(4) . ?
Pd1 Cl11 2.291(2) . ?
Pd1 Cl12 2.298(2) . ?
Pd2 N21 2.000(5) . ?
Pd2 N24 2.023(4) . ?
Pd2 Cl21 2.288(2) . ?
Pd2 Cl22 2.300(2) . ?
S12 O18 1.430(4) . ?
S12 O19 1.440(4) . ?
S12 C110 1.775(7) . ?
S12 C17 1.779(5) . ?
N11 C11 1.327(8) . ?
N11 N12 1.354(6) . ?
N12 C13 1.348(7) . ?
N12 C16 1.456(7) . ?
N13 C112 1.351(6) . ?
N13 N14 1.373(7) . ?
N13 C111 1.441(8) . ?
N14 C114 1.332(7) . ?
C11 C12 1.375(9) . ?
C11 C14 1.508(12) . ?
C12 C13 1.362(9) . ?
C12 H12 0.9300 . ?
C13 C15 1.497(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.532(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C110 C111 1.557(11) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C112 C113 1.358(8) . ?
C112 C115 1.503(8) . ?
C113 C114 1.385(8) . ?
C113 H113 0.9300 . ?
C114 C116 1.486(8) . ?
C115 H11C 0.9600 . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C116 H11H 0.9600 . ?
C116 H11I 0.9600 . ?
C116 H11J 0.9600 . ?
S22 O28 1.433(4) . ?
S22 O29 1.437(4) . ?
S22 C27 1.774(7) . ?
S22 C210 1.775(5) . ?
N21 C21 1.339(7) . ?
N21 N22 1.366(6) . ?
N22 C23 1.363(6) . ?
N22 C26 1.459(8) . ?
N23 C212 1.354(7) . ?
N23 N24 1.362(6) . ?
N23 C211 1.463(7) . ?
N24 C214 1.344(8) . ?
C21 C22 1.398(7) . ?
C21 C25 1.475(9) . ?
C22 C23 1.360(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.476(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.496(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C210 C211 1.526(7) . ?
C210 H21G 0.9700 . ?
C210 H21H 0.9700 . ?
C211 H21I 0.9700 . ?
C211 H21J 0.9700 . ?
C212 C213 1.360(8) . ?
C212 C215 1.493(8) . ?
C213 C214 1.408(9) . ?
C213 H213 0.9300 . ?
C214 C216 1.469(12) . ?
C215 H21A 0.9600 . ?
C215 H21B 0.9600 . ?
C215 H21C 0.9600 . ?
C216 H21D 0.9600 . ?
C216 H21E 0.9600 . ?
C216 H21F 0.9600 . ?

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
N14 Pd1 N11 176.7(2) . . ?
N14 Pd1 Cl11 89.97(16) . . ?
N11 Pd1 Cl11 89.79(14) . . ?
N14 Pd1 Cl12 89.07(16) . . ?
N11 Pd1 Cl12 91.15(14) . . ?
Cl11 Pd1 Cl12 178.93(6) . . ?
N21 Pd2 N24 176.2(2) . . ?
N21 Pd2 Cl21 90.04(15) . . ?
N24 Pd2 Cl21 90.83(14) . . ?
N21 Pd2 Cl22 88.46(15) . . ?
N24 Pd2 Cl22 90.68(14) . . ?
Cl21 Pd2 Cl22 178.48(6) . . ?
O18 S12 O19 118.0(3) . . ?
O18 S12 C110 107.4(3) . . ?
O19 S12 C110 109.0(3) . . ?
O18 S12 C17 108.0(3) . . ?
O19 S12 C17 108.2(2) . . ?
C110 S12 C17 105.6(3) . . ?
C11 N11 N12 106.0(5) . . ?
C11 N11 Pd1 130.8(5) . . ?
N12 N11 Pd1 122.7(3) . . ?
C13 N12 N11 110.7(4) . . ?
C13 N12 C16 129.1(4) . . ?
N11 N12 C16 119.6(4) . . ?
C112 N13 N14 109.7(4) . . ?
C112 N13 C111 129.3(4) . . ?
N14 N13 C111 120.7(4) . . ?
C114 N14 N13 106.8(4) . . ?
C114 N14 Pd1 130.2(4) . . ?
N13 N14 Pd1 121.4(4) . . ?
N11 C11 C12 110.0(8) . . ?
N11 C11 C14 120.3(6) . . ?
C12 C11 C14 129.7(6) . . ?
C13 C12 C11 106.9(6) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N12 C13 C12 106.4(5) . . ?
N12 C13 C15 122.5(5) . . ?
C12 C13 C15 131.1(5) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N12 C16 C17 112.7(4) . . ?
N12 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N12 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 S12 111.5(3) . . ?
C16 C17 H17A 109.3 . . ?
S12 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
S12 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C111 C110 S12 112.8(4) . . ?
C111 C110 H11A 109.0 . . ?
S12 C110 H11A 109.0 . . ?
C111 C110 H11B 109.0 . . ?
S12 C110 H11B 109.0 . . ?
H11A C110 H11B 107.8 . . ?
N13 C111 C110 110.5(5) . . ?
N13 C111 H11F 109.5 . . ?
C110 C111 H11F 109.5 . . ?
N13 C111 H11G 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11F C111 H11G 108.1 . . ?
N13 C112 C113 107.0(5) . . ?
N13 C112 C115 121.7(5) . . ?
C113 C112 C115 131.3(5) . . ?
C112 C113 C114 107.6(5) . . ?
C112 C113 H113 126.2 . . ?
C114 C113 H113 126.2 . . ?
N14 C114 C113 108.9(5) . . ?
N14 C114 C116 120.5(5) . . ?
C113 C114 C116 130.6(5) . . ?
C112 C115 H11C 109.5 . . ?
C112 C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
C112 C115 H11E 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C114 C116 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
H11H C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
O28 S22 O29 117.8(3) . . ?
O28 S22 C27 108.4(2) . . ?
O29 S22 C27 107.8(3) . . ?
O28 S22 C210 108.5(2) . . ?
O29 S22 C210 108.1(2) . . ?
C27 S22 C210 105.5(3) . . ?
C21 N21 N22 106.4(4) . . ?
C21 N21 Pd2 130.2(4) . . ?
N22 N21 Pd2 122.6(4) . . ?
C23 N22 N21 110.7(4) . . ?
C23 N22 C26 129.0(4) . . ?
N21 N22 C26 120.3(4) . . ?
C212 N23 N24 110.5(4) . . ?
C212 N23 C211 128.8(4) . . ?
N24 N23 C211 120.0(4) . . ?
C214 N24 N23 107.1(5) . . ?
C214 N24 Pd2 129.9(5) . . ?
N23 N24 Pd2 122.8(3) . . ?
N21 C21 C22 109.0(5) . . ?
N21 C21 C25 120.3(5) . . ?
C22 C21 C25 130.7(5) . . ?
C23 C22 C21 107.6(4) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
C22 C23 N22 106.3(4) . . ?
C22 C23 C24 132.0(5) . . ?
N22 C23 C24 121.7(5) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N22 C26 C27 113.1(5) . . ?
N22 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N22 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 S22 113.6(4) . . ?
C26 C27 H27A 108.8 . . ?
S22 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
S22 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C211 C210 S22 111.2(3) . . ?
C211 C210 H21G 109.4 . . ?
S22 C210 H21G 109.4 . . ?
C211 C210 H21H 109.4 . . ?
S22 C210 H21H 109.4 . . ?
H21G C210 H21H 108.0 . . ?
N23 C211 C210 111.5(4) . . ?
N23 C211 H21I 109.3 . . ?
C210 C211 H21I 109.3 . . ?
N23 C211 H21J 109.3 . . ?
C210 C211 H21J 109.3 . . ?
H21I C211 H21J 108.0 . . ?
N23 C212 C213 106.9(4) . . ?
N23 C212 C215 122.2(5) . . ?
C213 C212 C215 130.9(5) . . ?
C212 C213 C214 107.4(5) . . ?
C212 C213 H213 126.3 . . ?
C214 C213 H213 126.3 . . ?
N24 C214 C213 108.1(7) . . ?
N24 C214 C216 121.6(6) . . ?
C213 C214 C216 130.3(6) . . ?
C212 C215 H21A 109.5 . . ?
C212 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
C212 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C214 C216 H21D 109.5 . . ?
C214 C216 H21E 109.5 . . ?
H21D C216 H21E 109.5 . . ?
C214 C216 H21F 109.5 . . ?
H21D C216 H21F 109.5 . . ?
H21E C216 H21F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.081


data_film70a
_database_code_depnum_ccdc_archive 'CCDC 742822'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Cl4 N8 O4 Pd2 S2, 2(H2O)'
_chemical_formula_sum            'C28 H48 Cl4 N8 O6 Pd2 S2'
_chemical_formula_weight         1011.46

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.186(5)
_cell_length_b                   9.317(4)
_cell_length_c                   13.956(6)
_cell_angle_alpha                72.55(3)
_cell_angle_beta                 83.78(4)
_cell_angle_gamma                72.72(4)
_cell_volume                     969.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    81
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6989
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         29.93
_reflns_number_total             4048
_reflns_number_gt                3552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MARXDS
_computing_cell_refinement       AUTOMAR
_computing_data_reduction        MARSCALE
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.7339P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4048
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.43773(4) 0.86281(4) 0.29573(2) 0.05555(18) Uani 1 1 d . . .
Cl1 Cl 0.23408(17) 1.05494(16) 0.19158(10) 0.0678(3) Uani 1 1 d . . .
Cl2 Cl 0.65010(19) 0.66594(17) 0.38843(11) 0.0734(4) Uani 1 1 d . . .
S S 0.2820(2) 0.79852(19) -0.02769(12) 0.0771(4) Uani 1 1 d . . .
O1 O 0.3345(6) 0.6725(5) -0.0749(3) 0.0793(10) Uani 1 1 d . . .
O2 O 0.1329(15) 0.7899(15) 0.0144(8) 0.220(5) Uani 1 1 d . . .
N1 N 0.3211(6) 0.7050(5) 0.2839(3) 0.0622(9) Uani 1 1 d . . .
N2 N 0.3452(6) 0.6306(5) 0.2131(3) 0.0649(10) Uani 1 1 d . . .
N3 N 0.6729(5) 1.0717(5) 0.2802(3) 0.0590(9) Uani 1 1 d . . .
N4 N 0.5273(5) 1.0308(5) 0.3199(3) 0.0564(9) Uani 1 1 d . . .
C1 C 0.1953(7) 0.6686(6) 0.3423(4) 0.0677(13) Uani 1 1 d . . .
C2 C 0.1322(8) 0.5706(7) 0.3060(5) 0.0750(14) Uani 1 1 d . . .
H2 H 0.0404 0.5302 0.3316 0.090 Uiso 1 1 calc R . .
C3 C 0.2334(8) 0.5477(7) 0.2257(4) 0.0734(14) Uani 1 1 d . . .
C4 C 0.1226(8) 0.7304(8) 0.4288(5) 0.0804(16) Uani 1 1 d . . .
H4A H 0.2139 0.7255 0.4685 0.121 Uiso 1 1 calc R . .
H4B H 0.0517 0.6684 0.4694 0.121 Uiso 1 1 calc R . .
H4C H 0.0551 0.8372 0.4046 0.121 Uiso 1 1 calc R . .
C5 C 0.2386(12) 0.4451(10) 0.1584(6) 0.112(3) Uani 1 1 d . . .
H5A H 0.2769 0.4921 0.0921 0.168 Uiso 1 1 calc R . .
H5B H 0.1262 0.4349 0.1554 0.168 Uiso 1 1 calc R . .
H5C H 0.3161 0.3435 0.1853 0.168 Uiso 1 1 calc R . .
C6 C 0.4878(8) 0.6423(7) 0.1399(4) 0.0710(13) Uani 1 1 d . . .
H6A H 0.5191 0.5516 0.1142 0.085 Uiso 1 1 calc R . .
H6B H 0.5861 0.6399 0.1741 0.085 Uiso 1 1 calc R . .
C7 C 0.4462(8) 0.7906(7) 0.0516(4) 0.0771(15) Uani 1 1 d . . .
H7A H 0.5494 0.7968 0.0113 0.093 Uiso 1 1 calc R . .
H7B H 0.4094 0.8812 0.0775 0.093 Uiso 1 1 calc R . .
C8 C 0.2861(7) 0.9849(7) -0.1139(4) 0.0691(13) Uani 1 1 d . . .
H8A H 0.2218 1.0675 -0.0845 0.083 Uiso 1 1 calc R . .
H8B H 0.4035 0.9903 -0.1239 0.083 Uiso 1 1 calc R . .
C9 C 0.7894(7) 0.9862(6) 0.2169(4) 0.0657(12) Uani 1 1 d . . .
H9A H 0.8177 0.8751 0.2514 0.079 Uiso 1 1 calc R . .
H9B H 0.8945 1.0173 0.2064 0.079 Uiso 1 1 calc R . .
C10 C 0.6837(7) 1.1926(7) 0.3082(4) 0.0674(12) Uani 1 1 d . . .
C11 C 0.5434(8) 1.2335(7) 0.3669(4) 0.0725(13) Uani 1 1 d . . .
H11 H 0.5169 1.3147 0.3967 0.087 Uiso 1 1 calc R . .
C12 C 0.4495(7) 1.1319(7) 0.3732(4) 0.0662(12) Uani 1 1 d . . .
C13 C 0.8322(8) 1.2674(8) 0.2792(5) 0.0810(16) Uani 1 1 d . . .
H13A H 0.7952 1.3722 0.2854 0.122 Uiso 1 1 calc R . .
H13B H 0.8682 1.2701 0.2111 0.122 Uiso 1 1 calc R . .
H13C H 0.9261 1.2067 0.3231 0.122 Uiso 1 1 calc R . .
C14 C 0.2815(7) 1.1212(7) 0.4253(4) 0.0716(13) Uani 1 1 d . . .
H14A H 0.1906 1.1752 0.3783 0.107 Uiso 1 1 calc R . .
H14B H 0.2637 1.1683 0.4794 0.107 Uiso 1 1 calc R . .
H14C H 0.2826 1.0131 0.4515 0.107 Uiso 1 1 calc R . .
O1W O 0.8583(12) 0.6571(12) 0.0340(7) 0.090(2) Uani 0.50 1 d P . .
O2W O 0.9944(18) 0.5746(15) -0.0174(9) 0.117(4) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.0556(3) 0.0544(3) 0.0570(2) -0.01663(16) 0.00105(15) -0.01575(18)
Cl1 0.0648(7) 0.0620(7) 0.0755(7) -0.0196(6) -0.0047(5) -0.0148(6)
Cl2 0.0718(8) 0.0677(8) 0.0758(8) -0.0168(6) -0.0066(6) -0.0142(7)
S 0.0848(10) 0.0748(9) 0.0770(9) -0.0201(7) 0.0011(7) -0.0325(8)
O1 0.087(3) 0.072(2) 0.080(2) -0.0255(19) -0.002(2) -0.020(2)
O2 0.222(10) 0.261(12) 0.179(8) -0.005(8) -0.001(7) -0.127(9)
N1 0.064(2) 0.060(2) 0.063(2) -0.0173(17) 0.0051(17) -0.020(2)
N2 0.072(3) 0.059(2) 0.068(2) -0.0201(18) 0.0043(19) -0.025(2)
N3 0.056(2) 0.063(2) 0.063(2) -0.0200(17) -0.0021(16) -0.0211(19)
N4 0.055(2) 0.058(2) 0.058(2) -0.0161(16) -0.0015(15) -0.0171(18)
C1 0.066(3) 0.062(3) 0.074(3) -0.013(2) 0.001(2) -0.023(3)
C2 0.073(3) 0.065(3) 0.086(4) -0.016(3) 0.002(3) -0.024(3)
C3 0.088(4) 0.061(3) 0.075(3) -0.017(2) 0.003(3) -0.031(3)
C4 0.074(4) 0.086(4) 0.082(4) -0.027(3) 0.009(3) -0.024(3)
C5 0.142(7) 0.102(5) 0.115(6) -0.041(5) 0.011(5) -0.059(6)
C6 0.072(3) 0.067(3) 0.073(3) -0.025(2) 0.007(2) -0.016(3)
C7 0.081(4) 0.078(4) 0.077(3) -0.027(3) 0.009(3) -0.028(3)
C8 0.072(3) 0.066(3) 0.073(3) -0.023(2) 0.007(2) -0.025(3)
C9 0.064(3) 0.064(3) 0.069(3) -0.020(2) 0.007(2) -0.020(3)
C10 0.062(3) 0.072(3) 0.072(3) -0.022(2) -0.003(2) -0.021(3)
C11 0.071(3) 0.071(3) 0.076(3) -0.026(3) -0.003(2) -0.016(3)
C12 0.066(3) 0.070(3) 0.067(3) -0.026(2) 0.002(2) -0.018(3)
C13 0.077(4) 0.085(4) 0.092(4) -0.034(3) 0.002(3) -0.031(3)
C14 0.073(3) 0.074(3) 0.072(3) -0.027(3) 0.002(2) -0.021(3)
O1W 0.078(5) 0.091(6) 0.095(6) -0.022(5) 0.004(4) -0.021(5)
O2W 0.122(9) 0.125(9) 0.108(8) -0.024(7) -0.018(7) -0.046(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.028(4) . ?
Pd N4 2.038(4) . ?
Pd Cl2 2.287(2) . ?
Pd Cl1 2.300(2) . ?
S O2 1.310(11) . ?
S O1 1.449(4) . ?
S C8 1.799(6) . ?
S C7 1.803(6) . ?
N1 C1 1.304(7) . ?
N1 N2 1.336(6) . ?
N2 C3 1.330(7) . ?
N2 C6 1.472(7) . ?
N3 C10 1.327(7) . ?
N3 N4 1.368(5) . ?
N3 C9 1.453(6) . ?
N4 C12 1.345(7) . ?
C1 C2 1.404(8) . ?
C1 C4 1.484(8) . ?
C2 C3 1.351(9) . ?
C2 H2 0.9300 . ?
C3 C5 1.517(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.528(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.543(7) 2_675 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C8 1.543(7) 2_675 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.363(8) . ?
C10 C13 1.534(8) . ?
C11 C12 1.365(8) . ?
C11 H11 0.9300 . ?
C12 C14 1.500(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O1W O2W 1.413(17) . ?
O2W O2W 1.31(2) 2_765 ?

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
N1 Pd N4 172.19(16) . . ?
N1 Pd Cl2 90.74(14) . . ?
N4 Pd Cl2 92.00(12) . . ?
N1 Pd Cl1 88.13(13) . . ?
N4 Pd Cl1 89.68(12) . . ?
Cl2 Pd Cl1 175.51(5) . . ?
O2 S O1 104.6(6) . . ?
O2 S C8 115.7(6) . . ?
O1 S C8 112.5(3) . . ?
O2 S C7 117.5(5) . . ?
O1 S C7 111.6(3) . . ?
C8 S C7 95.1(3) . . ?
C1 N1 N2 107.4(4) . . ?
C1 N1 Pd 124.2(4) . . ?
N2 N1 Pd 128.1(3) . . ?
C3 N2 N1 110.4(4) . . ?
C3 N2 C6 130.2(5) . . ?
N1 N2 C6 119.3(4) . . ?
C10 N3 N4 110.3(4) . . ?
C10 N3 C9 129.2(4) . . ?
N4 N3 C9 120.5(4) . . ?
C12 N4 N3 105.4(4) . . ?
C12 N4 Pd 126.9(3) . . ?
N3 N4 Pd 127.6(3) . . ?
N1 C1 C2 109.1(5) . . ?
N1 C1 C4 125.2(5) . . ?
C2 C1 C4 125.6(5) . . ?
C3 C2 C1 105.3(5) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
N2 C3 C2 107.7(5) . . ?
N2 C3 C5 121.2(6) . . ?
C2 C3 C5 131.0(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 113.5(5) . . ?
N2 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 S 113.5(4) . . ?
C6 C7 H7A 108.9 . . ?
S C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
S C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 S 113.1(4) 2_675 . ?
C9 C8 H8A 109.0 2_675 . ?
S C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 2_675 . ?
S C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C8 112.9(4) . 2_675 ?
N3 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 2_675 . ?
N3 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 2_675 . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 107.8(5) . . ?
N3 C10 C13 124.4(5) . . ?
C11 C10 C13 127.7(6) . . ?
C10 C11 C12 106.5(5) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 H11 126.8 . . ?
N4 C12 C11 110.0(5) . . ?
N4 C12 C14 119.1(5) . . ?
C11 C12 C14 130.9(5) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2W O2W O1W 108.3(15) 2_765 . ?

_diffrn_measured_fraction_theta_max 0.720
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.867
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.100

#===END