Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       bczyzhou@inet.polyu.edu.hk
_publ_contact_author_name        'Prof. Zhongyuan Zhou'
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Lijin Xu'
'Qian Shi'
'Xingshu Li'
'Xian Jia'
'Xin Huang'
'Ruihu Wang'
'Zhongyuan Zhou'
'Zhenyang Lin'
A.S.C.Chan

data_sq5
_database_code_CSD               203389

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.50 H18 Cl2 N2 O Pd'
_chemical_formula_weight         557.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.178(3)
_cell_length_b                   11.991(3)
_cell_length_c                   15.086(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.863(5)
_cell_angle_gamma                90.00
_cell_volume                     2307.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6520
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15348
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.54
_reflns_number_total             5320
_reflns_number_gt                3403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0726P)^2^+0.0000P] 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_number_reflns         5320
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
O1 O 0.6012(2) 0.2491(3) -0.0153(2) 0.0510(8) Uani 1 1 d . . .
Pd Pd 0.73386(2) 0.41588(3) 0.16834(3) 0.04198(14) Uani 1 1 d . . .
Cl1 Cl 0.90630(10) 0.37372(12) 0.21050(13) 0.0774(4) Uani 1 1 d . . .
Cl2 Cl 0.0522(7) 0.2535(10) 0.0505(8) 0.319(7) Uani 0.50 1 d P . .
Cl3 Cl -0.0036(13) 0.0343(19) 0.0316(15) 0.417(12) Uani 0.50 1 d P . .
N1 N 0.5901(2) 0.4679(3) 0.1342(3) 0.0404(8) Uani 1 1 d . . .
N2 N 0.7546(3) 0.5885(3) 0.1615(3) 0.0503(10) Uani 1 1 d . . .
C1 C 0.6651(3) 0.2555(3) 0.1589(3) 0.0379(9) Uani 1 1 d . . .
C2 C 0.6703(3) 0.2221(3) 0.0671(3) 0.0434(10) Uani 1 1 d . . .
C3 C 0.7604(3) 0.1564(4) 0.0768(4) 0.0471(11) Uani 1 1 d . . .
H3A H 0.7738 0.1476 0.0221 0.057 Uiso 1 1 calc R . .
C4 C 0.8242(4) 0.1087(4) 0.1610(4) 0.0492(11) Uani 1 1 d . . .
H4A H 0.8798 0.0661 0.1628 0.059 Uiso 1 1 calc R . .
C5 C 0.8107(3) 0.1203(4) 0.2503(3) 0.0448(10) Uani 1 1 d . . .
C6 C 0.8715(4) 0.0592(4) 0.3347(4) 0.0554(12) Uani 1 1 d . . .
H6A H 0.9243 0.0130 0.3350 0.066 Uiso 1 1 calc R . .
C7 C 0.8544(4) 0.0662(4) 0.4174(4) 0.0641(14) Uani 1 1 d . . .
H7A H 0.8945 0.0239 0.4728 0.077 Uiso 1 1 calc R . .
C8 C 0.7782(4) 0.1358(4) 0.4179(4) 0.0570(12) Uani 1 1 d . . .
H8A H 0.7673 0.1414 0.4742 0.068 Uiso 1 1 calc R . .
C9 C 0.7178(3) 0.1974(4) 0.3360(3) 0.0472(11) Uani 1 1 d . . .
H9A H 0.6664 0.2443 0.3379 0.057 Uiso 1 1 calc R . .
C10 C 0.7313(3) 0.1915(3) 0.2502(3) 0.0401(10) Uani 1 1 d . . .
C11 C 0.5531(3) 0.2793(3) 0.1446(3) 0.0410(10) Uani 1 1 d . . .
C12 C 0.5163(3) 0.3861(4) 0.1302(3) 0.0417(10) Uani 1 1 d . . .
C13 C 0.4128(3) 0.4144(4) 0.1166(4) 0.0521(12) Uani 1 1 d . . .
H13A H 0.3903 0.4882 0.1072 0.062 Uiso 1 1 calc R . .
C14 C 0.3484(3) 0.3321(4) 0.1177(4) 0.0568(13) Uani 1 1 d . . .
H14A H 0.2820 0.3499 0.1116 0.068 Uiso 1 1 calc R . .
C15 C 0.3804(3) 0.2193(4) 0.1279(3) 0.0470(11) Uani 1 1 d . . .
C16 C 0.3130(4) 0.1331(4) 0.1263(4) 0.0603(13) Uani 1 1 d . . .
H16A H 0.2471 0.1509 0.1215 0.072 Uiso 1 1 calc R . .
C17 C 0.3414(4) 0.0244(5) 0.1315(4) 0.0644(14) Uani 1 1 d . . .
H17A H 0.2953 -0.0312 0.1308 0.077 Uiso 1 1 calc R . .
C18 C 0.4387(4) -0.0038(4) 0.1378(4) 0.0637(14) Uani 1 1 d . . .
H18A H 0.4567 -0.0785 0.1389 0.076 Uiso 1 1 calc R . .
C19 C 0.5093(4) 0.0776(4) 0.1427(4) 0.0509(11) Uani 1 1 d . . .
H19A H 0.5749 0.0574 0.1481 0.061 Uiso 1 1 calc R . .
C20 C 0.4828(3) 0.1913(4) 0.1393(3) 0.0452(10) Uani 1 1 d . . .
C21 C 0.6622(3) 0.6439(4) 0.1339(3) 0.0460(10) Uani 1 1 d . . .
C22 C 0.6534(4) 0.7571(4) 0.1206(4) 0.0612(13) Uani 1 1 d . . .
H22A H 0.5894 0.7928 0.1026 0.073 Uiso 1 1 calc R . .
C23 C 0.7417(4) 0.8164(5) 0.1346(5) 0.0778(17) Uani 1 1 d . . .
H23A H 0.7384 0.8933 0.1257 0.093 Uiso 1 1 calc R . .
C24 C 0.8346(4) 0.7611(5) 0.1617(5) 0.086(2) Uani 1 1 d . . .
H24A H 0.8949 0.8001 0.1712 0.103 Uiso 1 1 calc R . .
C25 C 0.8382(4) 0.6474(4) 0.1750(4) 0.0706(16) Uani 1 1 d . . .
H25A H 0.9020 0.6109 0.1943 0.085 Uiso 1 1 calc R . .
C26 C 0.5732(3) 0.5744(3) 0.1221(3) 0.0467(11) Uani 1 1 d . . .
H26A H 0.5075 0.6049 0.1068 0.056 Uiso 1 1 calc R . .
C27 C -0.0123(14) 0.1641(16) -0.007(2) 0.188(13) Uani 0.50 1 d P . .
H27A H -0.0035 0.1615 -0.0670 0.225 Uiso 0.50 1 calc PR . .
H27B H -0.0842 0.1870 -0.0257 0.225 Uiso 0.50 1 calc PR . .

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
O1 0.0490(17) 0.0599(19) 0.0418(19) -0.0011(15) 0.0177(15) 0.0015(15)
Pd 0.03384(19) 0.0390(2) 0.0504(2) -0.00031(15) 0.01589(15) -0.00029(13)
Cl1 0.0423(7) 0.0676(8) 0.1111(12) 0.0013(8) 0.0232(7) 0.0039(6)
Cl2 0.168(7) 0.320(12) 0.332(12) -0.036(10) -0.017(7) 0.150(8)
Cl3 0.280(12) 0.61(3) 0.54(3) 0.19(2) 0.342(16) 0.137(15)
N1 0.0361(18) 0.0348(19) 0.050(2) -0.0035(16) 0.0189(16) -0.0011(15)
N2 0.041(2) 0.044(2) 0.058(3) 0.0004(17) 0.0141(18) -0.0058(16)
C1 0.037(2) 0.035(2) 0.041(2) -0.0013(17) 0.0166(18) 0.0021(17)
C2 0.044(2) 0.039(2) 0.050(3) -0.0050(19) 0.023(2) -0.0039(18)
C3 0.050(2) 0.049(3) 0.051(3) -0.007(2) 0.030(2) 0.003(2)
C4 0.045(2) 0.046(3) 0.062(3) -0.005(2) 0.028(2) 0.006(2)
C5 0.042(2) 0.038(2) 0.054(3) -0.0007(19) 0.021(2) 0.0018(18)
C6 0.050(3) 0.053(3) 0.058(3) 0.003(2) 0.020(2) 0.010(2)
C7 0.060(3) 0.068(4) 0.057(3) 0.015(3) 0.018(3) 0.013(3)
C8 0.061(3) 0.062(3) 0.050(3) 0.002(2) 0.027(2) 0.000(3)
C9 0.049(2) 0.043(2) 0.050(3) -0.002(2) 0.022(2) 0.002(2)
C10 0.038(2) 0.036(2) 0.047(3) -0.0037(18) 0.0184(19) -0.0006(17)
C11 0.041(2) 0.041(2) 0.042(3) -0.0023(18) 0.0195(19) -0.0010(18)
C12 0.038(2) 0.045(2) 0.042(3) -0.0044(18) 0.0167(19) -0.0040(18)
C13 0.043(2) 0.043(3) 0.071(3) -0.003(2) 0.025(2) 0.005(2)
C14 0.039(2) 0.061(3) 0.075(4) -0.005(3) 0.029(2) -0.006(2)
C15 0.043(2) 0.050(3) 0.050(3) -0.004(2) 0.022(2) -0.0083(19)
C16 0.056(3) 0.065(3) 0.064(4) -0.006(3) 0.031(3) -0.018(3)
C17 0.071(4) 0.065(4) 0.063(4) -0.006(3) 0.035(3) -0.026(3)
C18 0.082(4) 0.042(3) 0.065(4) -0.005(2) 0.030(3) -0.014(3)
C19 0.052(3) 0.046(3) 0.055(3) -0.005(2) 0.024(2) -0.003(2)
C20 0.048(2) 0.048(3) 0.040(3) -0.0022(19) 0.020(2) -0.001(2)
C21 0.047(2) 0.040(3) 0.047(3) -0.0015(19) 0.017(2) -0.0026(19)
C22 0.058(3) 0.043(3) 0.074(4) -0.002(2) 0.021(3) -0.003(2)
C23 0.069(4) 0.050(3) 0.098(5) 0.000(3) 0.022(3) -0.015(3)
C24 0.057(3) 0.065(4) 0.116(5) 0.000(3) 0.020(3) -0.028(3)
C25 0.044(3) 0.060(3) 0.098(5) 0.005(3) 0.021(3) -0.006(2)
C26 0.041(2) 0.043(3) 0.051(3) -0.001(2) 0.015(2) 0.0033(19)
C27 0.087(12) 0.117(15) 0.35(4) 0.092(19) 0.084(17) -0.013(11)

_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
O1 C2 1.244(5) . ?
Pd N1 1.973(3) . ?
Pd N2 2.100(4) . ?
Pd C1 2.133(4) . ?
Pd Cl1 2.2979(14) . ?
Cl2 C27 1.43(2) . ?
Cl3 Cl3 1.30(4) 3 ?
Cl3 C27 1.65(3) . ?
N1 C26 1.298(5) . ?
N1 C12 1.415(5) . ?
N2 C25 1.318(6) . ?
N2 C21 1.361(5) . ?
C1 C2 1.474(6) . ?
C1 C10 1.495(6) . ?
C1 C11 1.533(6) . ?
C2 C3 1.454(6) . ?
C3 C4 1.325(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.447(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(6) . ?
C5 C10 1.413(6) . ?
C6 C7 1.373(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.368(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.391(6) . ?
C9 H9A 0.9300 . ?
C11 C12 1.364(6) . ?
C11 C20 1.430(6) . ?
C12 C13 1.431(6) . ?
C13 C14 1.349(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.414(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.401(6) . ?
C15 C20 1.424(6) . ?
C16 C17 1.356(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.410(6) . ?
C19 H19A 0.9300 . ?
C21 C22 1.371(6) . ?
C21 C26 1.457(6) . ?
C22 C23 1.373(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.369(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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 N2 79.99(14) . . ?
N1 Pd C1 82.98(14) . . ?
N2 Pd C1 162.84(14) . . ?
N1 Pd Cl1 174.26(10) . . ?
N2 Pd Cl1 94.34(11) . . ?
C1 Pd Cl1 102.72(11) . . ?
Cl3 Cl3 C27 111(2) 3 . ?
C26 N1 C12 126.0(4) . . ?
C26 N1 Pd 117.0(3) . . ?
C12 N1 Pd 116.9(3) . . ?
C25 N2 C21 117.9(4) . . ?
C25 N2 Pd 131.0(3) . . ?
C21 N2 Pd 111.0(3) . . ?
C2 C1 C10 117.2(3) . . ?
C2 C1 C11 113.1(3) . . ?
C10 C1 C11 114.9(3) . . ?
C2 C1 Pd 95.6(3) . . ?
C10 C1 Pd 108.4(3) . . ?
C11 C1 Pd 104.8(3) . . ?
O1 C2 C3 121.0(4) . . ?
O1 C2 C1 122.0(4) . . ?
C3 C2 C1 117.0(4) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 122.6(4) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C6 C5 C10 119.6(4) . . ?
C6 C5 C4 121.3(4) . . ?
C10 C5 C4 119.1(4) . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C8 C9 C10 121.7(4) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 C5 117.6(4) . . ?
C9 C10 C1 123.0(4) . . ?
C5 C10 C1 119.4(4) . . ?
C12 C11 C20 118.4(4) . . ?
C12 C11 C1 119.9(4) . . ?
C20 C11 C1 121.6(4) . . ?
C11 C12 N1 114.8(4) . . ?
C11 C12 C13 122.8(4) . . ?
N1 C12 C13 122.3(4) . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 C20 118.7(4) . . ?
C14 C15 C20 120.0(4) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C15 118.3(4) . . ?
C19 C20 C11 122.9(4) . . ?
C15 C20 C11 118.8(4) . . ?
N2 C21 C22 122.8(4) . . ?
N2 C21 C26 115.2(4) . . ?
C22 C21 C26 122.0(4) . . ?
C21 C22 C23 118.2(5) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
N2 C25 C24 122.3(5) . . ?
N2 C25 H25A 118.8 . . ?
C24 C25 H25A 118.8 . . ?
N1 C26 C21 116.6(4) . . ?
N1 C26 H26A 121.7 . . ?
C21 C26 H26A 121.7 . . ?
Cl2 C27 Cl3 124(2) . . ?
Cl2 C27 H27A 106.2 . . ?
Cl3 C27 H27A 106.2 . . ?
Cl2 C27 H27B 106.2 . . ?
Cl3 C27 H27B 106.2 . . ?
H27A C27 H27B 106.4 . . ?

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
N2 Pd N1 C26 1.1(3) . . . . ?
C1 Pd N1 C26 -176.8(4) . . . . ?
Cl1 Pd N1 C26 10.5(14) . . . . ?
N2 Pd N1 C12 -175.8(3) . . . . ?
C1 Pd N1 C12 6.3(3) . . . . ?
Cl1 Pd N1 C12 -166.3(10) . . . . ?
N1 Pd N2 C25 -179.6(5) . . . . ?
C1 Pd N2 C25 -172.6(5) . . . . ?
Cl1 Pd N2 C25 1.4(5) . . . . ?
N1 Pd N2 C21 -2.8(3) . . . . ?
C1 Pd N2 C21 4.2(7) . . . . ?
Cl1 Pd N2 C21 178.1(3) . . . . ?
N1 Pd C1 C2 109.0(3) . . . . ?
N2 Pd C1 C2 102.1(6) . . . . ?
Cl1 Pd C1 C2 -71.7(2) . . . . ?
N1 Pd C1 C10 -129.8(3) . . . . ?
N2 Pd C1 C10 -136.7(5) . . . . ?
Cl1 Pd C1 C10 49.4(3) . . . . ?
N1 Pd C1 C11 -6.7(3) . . . . ?
N2 Pd C1 C11 -13.6(7) . . . . ?
Cl1 Pd C1 C11 172.6(2) . . . . ?
C10 C1 C2 O1 161.5(4) . . . . ?
C11 C1 C2 O1 24.4(6) . . . . ?
Pd C1 C2 O1 -84.4(4) . . . . ?
C10 C1 C2 C3 -18.8(5) . . . . ?
C11 C1 C2 C3 -156.0(4) . . . . ?
Pd C1 C2 C3 95.3(3) . . . . ?
O1 C2 C3 C4 -166.8(4) . . . . ?
C1 C2 C3 C4 13.5(6) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 C6 172.6(4) . . . . ?
C3 C4 C5 C10 -4.6(7) . . . . ?
C10 C5 C6 C7 0.8(7) . . . . ?
C4 C5 C6 C7 -176.5(5) . . . . ?
C5 C6 C7 C8 -1.3(8) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C5 -0.7(6) . . . . ?
C8 C9 C10 C1 178.5(4) . . . . ?
C6 C5 C10 C9 0.2(6) . . . . ?
C4 C5 C10 C9 177.5(4) . . . . ?
C6 C5 C10 C1 -179.0(4) . . . . ?
C4 C5 C10 C1 -1.7(6) . . . . ?
C2 C1 C10 C9 -165.8(4) . . . . ?
C11 C1 C10 C9 -29.4(5) . . . . ?
Pd C1 C10 C9 87.5(4) . . . . ?
C2 C1 C10 C5 13.3(6) . . . . ?
C11 C1 C10 C5 149.7(4) . . . . ?
Pd C1 C10 C5 -93.4(4) . . . . ?
C2 C1 C11 C12 -95.9(5) . . . . ?
C10 C1 C11 C12 125.9(4) . . . . ?
Pd C1 C11 C12 7.0(5) . . . . ?
C2 C1 C11 C20 79.8(5) . . . . ?
C10 C1 C11 C20 -58.4(5) . . . . ?
Pd C1 C11 C20 -177.3(3) . . . . ?
C20 C11 C12 N1 -178.5(4) . . . . ?
C1 C11 C12 N1 -2.7(6) . . . . ?
C20 C11 C12 C13 4.3(7) . . . . ?
C1 C11 C12 C13 -179.9(4) . . . . ?
C26 N1 C12 C11 179.5(4) . . . . ?
Pd N1 C12 C11 -3.9(5) . . . . ?
C26 N1 C12 C13 -3.2(7) . . . . ?
Pd N1 C12 C13 173.3(3) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
N1 C12 C13 C14 -177.3(4) . . . . ?
C12 C13 C14 C15 -2.6(8) . . . . ?
C13 C14 C15 C16 -178.2(5) . . . . ?
C13 C14 C15 C20 1.3(7) . . . . ?
C14 C15 C16 C17 176.9(5) . . . . ?
C20 C15 C16 C17 -2.6(7) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C16 C17 C18 C19 2.4(8) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C18 C19 C20 C15 -1.9(7) . . . . ?
C18 C19 C20 C11 179.6(4) . . . . ?
C16 C15 C20 C19 3.7(7) . . . . ?
C14 C15 C20 C19 -175.8(4) . . . . ?
C16 C15 C20 C11 -177.7(4) . . . . ?
C14 C15 C20 C11 2.8(7) . . . . ?
C12 C11 C20 C19 173.1(4) . . . . ?
C1 C11 C20 C19 -2.7(7) . . . . ?
C12 C11 C20 C15 -5.4(6) . . . . ?
C1 C11 C20 C15 178.8(4) . . . . ?
C25 N2 C21 C22 -0.5(7) . . . . ?
Pd N2 C21 C22 -177.7(4) . . . . ?
C25 N2 C21 C26 -178.8(4) . . . . ?
Pd N2 C21 C26 4.0(5) . . . . ?
N2 C21 C22 C23 0.9(8) . . . . ?
C26 C21 C22 C23 179.1(5) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
C22 C23 C24 C25 -0.3(10) . . . . ?
C21 N2 C25 C24 -0.4(9) . . . . ?
Pd N2 C25 C24 176.2(5) . . . . ?
C23 C24 C25 N2 0.8(11) . . . . ?
C12 N1 C26 C21 177.3(4) . . . . ?
Pd N1 C26 C21 0.8(5) . . . . ?
N2 C21 C26 N1 -3.3(6) . . . . ?
C22 C21 C26 N1 178.4(5) . . . . ?
Cl3 Cl3 C27 Cl2 -129(3) 3 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.180


data_xlj4
_database_code_CSD               204888

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Cl2 N2 O2 Pd S'
_chemical_formula_weight         629.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.0004(11)
_cell_length_b                   16.0230(17)
_cell_length_c                   17.039(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.884(2)
_cell_angle_gamma                90.00
_cell_volume                     2671.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5225
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            golden
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18049
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.55
_reflns_number_total             6149
_reflns_number_gt                3151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0140P)^2^+0.0000P] 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_number_reflns         6149
_refine_ls_number_parameters     336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.37909(2) 0.739191(12) 0.139736(13) 0.04553(6) Uani 1 1 d . . .
Cl1 Cl 0.32361(8) 0.81276(5) 0.24271(5) 0.0805(3) Uani 1 1 d . . .
Cl2 Cl 0.24178(8) 0.82231(4) 0.04921(5) 0.0682(3) Uani 1 1 d . . .
O1 O 0.65989(17) 0.54684(10) -0.06213(12) 0.0618(7) Uani 1 1 d . . .
H1 H 0.7391 0.5274 -0.0619 0.074 Uiso 1 1 d R . .
N1 N 0.43640(19) 0.66242(11) 0.05716(13) 0.0405(6) Uani 1 1 d . . .
N2 N 0.5170(2) 0.66682(12) 0.21430(13) 0.0466(7) Uani 1 1 d . . .
C1 C 0.3807(2) 0.65883(14) -0.02683(16) 0.0385(8) Uani 1 1 d . . .
C2 C 0.2388(2) 0.64353(14) -0.04966(17) 0.0477(8) Uani 1 1 d . . .
H2 H 0.1870 0.6368 -0.0106 0.057 Uiso 1 1 calc R . .
C3 C 0.1779(3) 0.63869(15) -0.12847(16) 0.0463(8) Uani 1 1 d . . .
H3 H 0.0848 0.6278 -0.1430 0.056 Uiso 1 1 calc R . .
C4 C 0.2541(3) 0.64995(14) -0.18829(16) 0.0422(8) Uani 1 1 d . . .
C5 C 0.1941(3) 0.64604(15) -0.27089(17) 0.0547(9) Uani 1 1 d . . .
H5 H 0.1006 0.6368 -0.2866 0.066 Uiso 1 1 calc R . .
C6 C 0.2688(3) 0.65527(17) -0.32705(19) 0.0662(11) Uani 1 1 d . . .
H6 H 0.2262 0.6534 -0.3810 0.079 Uiso 1 1 calc R . .
C7 C 0.4090(3) 0.66754(18) -0.30583(18) 0.0689(10) Uani 1 1 d . . .
H7 H 0.4603 0.6722 -0.3454 0.083 Uiso 1 1 calc R . .
C8 C 0.4714(3) 0.67278(16) -0.22690(18) 0.0579(10) Uani 1 1 d . . .
H8 H 0.5652 0.6816 -0.2133 0.070 Uiso 1 1 calc R . .
C9 C 0.3968(2) 0.66508(14) -0.16532(16) 0.0407(8) Uani 1 1 d . . .
C10 C 0.4607(2) 0.67019(14) -0.08212(16) 0.0396(8) Uani 1 1 d . . .
C11 C 0.6100(2) 0.69057(15) -0.05868(15) 0.0393(8) Uani 1 1 d . . .
C12 C 0.7052(3) 0.62737(16) -0.05150(16) 0.0461(8) Uani 1 1 d . . .
C13 C 0.8463(3) 0.64517(16) -0.03180(17) 0.0514(9) Uani 1 1 d . . .
H13 H 0.9096 0.6019 -0.0248 0.062 Uiso 1 1 calc R . .
C14 C 0.8893(3) 0.72503(17) -0.02320(16) 0.0559(9) Uani 1 1 d . . .
H14 H 0.9826 0.7359 -0.0109 0.067 Uiso 1 1 calc R . .
C15 C 0.7976(3) 0.79193(15) -0.03231(16) 0.0459(8) Uani 1 1 d . . .
C16 C 0.8424(3) 0.87512(17) -0.02481(17) 0.0623(10) Uani 1 1 d . . .
H16 H 0.9355 0.8865 -0.0138 0.075 Uiso 1 1 calc R . .
C17 C 0.7521(3) 0.93906(18) -0.03340(18) 0.0706(11) Uani 1 1 d . . .
H17 H 0.7832 0.9939 -0.0286 0.085 Uiso 1 1 calc R . .
C18 C 0.6112(3) 0.92243(17) -0.04953(18) 0.0673(11) Uani 1 1 d . . .
H18 H 0.5493 0.9664 -0.0548 0.081 Uiso 1 1 calc R . .
C19 C 0.5642(3) 0.84236(16) -0.05748(17) 0.0548(9) Uani 1 1 d . . .
H19 H 0.4705 0.8325 -0.0684 0.066 Uiso 1 1 calc R . .
C20 C 0.6553(3) 0.77414(15) -0.04947(15) 0.0420(8) Uani 1 1 d . . .
C21 C 0.5282(3) 0.60993(15) 0.08859(16) 0.0474(9) Uani 1 1 d . . .
H21 H 0.5616 0.5712 0.0567 0.057 Uiso 1 1 calc R . .
C22 C 0.5794(3) 0.61155(15) 0.17421(17) 0.0469(9) Uani 1 1 d . . .
C23 C 0.6809(3) 0.55964(17) 0.21411(19) 0.0747(12) Uani 1 1 d . . .
H23 H 0.7225 0.5212 0.1859 0.090 Uiso 1 1 calc R . .
C24 C 0.7199(4) 0.5653(2) 0.2960(2) 0.0966(15) Uani 1 1 d . . .
H24 H 0.7890 0.5313 0.3239 0.116 Uiso 1 1 calc R . .
C25 C 0.6568(3) 0.62098(19) 0.3356(2) 0.0839(13) Uani 1 1 d . . .
H25 H 0.6821 0.6258 0.3911 0.101 Uiso 1 1 calc R . .
C26 C 0.5552(3) 0.67020(17) 0.29339(18) 0.0625(10) Uani 1 1 d . . .
H26 H 0.5111 0.7075 0.3213 0.075 Uiso 1 1 calc R . .
S1 S -0.10151(16) 0.46699(8) -0.18021(11) 0.0557(5) Uani 0.50 1 d PD A 1
O2 O -0.1525(2) 0.45125(13) -0.10424(14) 0.1038(9) Uani 1 1 d . A 1
C27 C -0.0444(4) 0.3678(2) -0.2038(3) 0.155(2) Uani 1 1 d D A 1
H27A H 0.0292 0.3499 -0.1617 0.233 Uiso 1 1 calc R A 1
H27B H -0.0130 0.3709 -0.2533 0.233 Uiso 1 1 calc R A 1
H27C H -0.1183 0.3286 -0.2093 0.233 Uiso 1 1 calc R A 1
C28 C -0.2496(4) 0.4719(2) -0.2556(2) 0.1300(17) Uani 1 1 d D A 1
H28A H -0.2801 0.4164 -0.2712 0.195 Uiso 1 1 calc R A 1
H28B H -0.2302 0.5011 -0.3011 0.195 Uiso 1 1 calc R A 1
H28C H -0.3199 0.5009 -0.2357 0.195 Uiso 1 1 calc R A 1
S1' S -0.1160(4) 0.4490(3) -0.1782(2) 0.2022(19) Uani 0.50 1 d P B 2

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 0.03851(10) 0.05163(13) 0.04828(13) -0.00679(12) 0.01315(9) -0.00190(11)
Cl1 0.0564(5) 0.1100(6) 0.0775(6) -0.0415(5) 0.0191(4) 0.0088(5)
Cl2 0.0642(5) 0.0587(5) 0.0783(6) 0.0019(4) 0.0068(5) 0.0145(4)
O1 0.0470(11) 0.0458(11) 0.0934(17) -0.0061(11) 0.0160(11) 0.0024(9)
N1 0.0359(12) 0.0408(12) 0.0450(15) 0.0017(10) 0.0086(11) -0.0022(10)
N2 0.0460(13) 0.0486(14) 0.0443(15) -0.0037(11) 0.0073(12) -0.0080(11)
C1 0.0382(14) 0.0385(15) 0.0391(17) -0.0015(13) 0.0088(13) 0.0041(12)
C2 0.0396(15) 0.0529(17) 0.055(2) 0.0012(14) 0.0188(14) -0.0028(13)
C3 0.0358(15) 0.0507(17) 0.051(2) -0.0025(14) 0.0064(14) -0.0012(13)
C4 0.0406(15) 0.0403(15) 0.0449(19) -0.0021(13) 0.0067(14) 0.0039(12)
C5 0.0462(17) 0.0631(19) 0.052(2) -0.0028(16) 0.0036(16) 0.0031(14)
C6 0.065(2) 0.089(2) 0.043(2) -0.0014(17) 0.0064(17) 0.0000(18)
C7 0.072(2) 0.097(2) 0.042(2) 0.0031(17) 0.0217(17) -0.0049(19)
C8 0.0454(17) 0.076(2) 0.053(2) 0.0024(16) 0.0120(16) 0.0005(15)
C9 0.0400(15) 0.0413(15) 0.0433(18) -0.0038(13) 0.0145(13) -0.0008(12)
C10 0.0376(15) 0.0387(15) 0.0432(18) -0.0014(13) 0.0098(13) 0.0022(12)
C11 0.0369(14) 0.0477(16) 0.0337(17) -0.0001(13) 0.0080(13) -0.0008(12)
C12 0.0436(16) 0.0479(17) 0.0487(19) -0.0083(14) 0.0142(14) -0.0007(14)
C13 0.0340(15) 0.0573(18) 0.063(2) -0.0070(15) 0.0108(15) 0.0055(13)
C14 0.0358(15) 0.075(2) 0.057(2) -0.0056(16) 0.0097(14) -0.0065(15)
C15 0.0475(16) 0.0479(17) 0.0440(19) -0.0055(13) 0.0132(14) -0.0080(13)
C16 0.0628(19) 0.066(2) 0.059(2) -0.0054(16) 0.0165(17) -0.0126(16)
C17 0.094(2) 0.0528(19) 0.068(2) -0.0061(17) 0.022(2) -0.0246(18)
C18 0.090(2) 0.0517(19) 0.063(2) 0.0049(16) 0.0232(19) 0.0099(17)
C19 0.0521(18) 0.0591(19) 0.054(2) 0.0007(15) 0.0130(16) 0.0033(15)
C20 0.0415(15) 0.0487(17) 0.0371(17) -0.0025(13) 0.0110(13) 0.0029(13)
C21 0.0487(16) 0.0451(16) 0.050(2) -0.0043(14) 0.0133(15) 0.0017(13)
C22 0.0516(17) 0.0374(16) 0.047(2) 0.0042(14) 0.0001(15) -0.0038(13)
C23 0.093(2) 0.0552(19) 0.066(2) -0.0003(17) -0.006(2) 0.0256(18)
C24 0.115(3) 0.078(2) 0.075(3) 0.002(2) -0.032(2) 0.016(2)
C25 0.113(3) 0.080(2) 0.046(2) 0.0040(19) -0.013(2) -0.009(2)
C26 0.072(2) 0.070(2) 0.045(2) -0.0126(17) 0.0099(18) -0.0106(17)
S1 0.0780(10) 0.0225(7) 0.0706(12) -0.0044(7) 0.0243(9) -0.0345(7)
O2 0.154(2) 0.0946(16) 0.0782(18) 0.0058(13) 0.0603(16) 0.0500(15)
C27 0.187(4) 0.147(4) 0.155(4) -0.048(3) 0.090(3) 0.032(3)
C28 0.144(4) 0.161(4) 0.089(3) -0.015(3) 0.033(3) -0.054(3)
S1' 0.174(3) 0.330(5) 0.109(3) -0.047(3) 0.046(2) 0.080(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N2 2.035(2) . ?
Pd N1 2.038(2) . ?
Pd Cl2 2.2729(8) . ?
Pd Cl1 2.2752(9) . ?
O1 C12 1.367(3) . ?
O1 H1 0.8501 . ?
N1 C21 1.278(3) . ?
N1 C1 1.426(3) . ?
N2 C26 1.324(3) . ?
N2 C22 1.347(3) . ?
C1 C10 1.368(4) . ?
C1 C2 1.413(3) . ?
C2 C3 1.358(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(4) . ?
C4 C9 1.420(3) . ?
C5 C6 1.338(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.433(3) . ?
C10 C11 1.500(3) . ?
C11 C12 1.378(3) . ?
C11 C20 1.412(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.348(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(3) . ?
C15 C20 1.422(3) . ?
C16 C17 1.354(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.411(3) . ?
C19 H19 0.9300 . ?
C21 C22 1.443(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(4) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.351(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
S1 O2 1.507(3) . ?
S1 C28 1.751(4) . ?
S1 C27 1.763(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N2 Pd N1 80.58(8) . . ?
N2 Pd Cl2 174.19(7) . . ?
N1 Pd Cl2 95.83(6) . . ?
N2 Pd Cl1 93.17(7) . . ?
N1 Pd Cl1 173.22(6) . . ?
Cl2 Pd Cl1 90.61(3) . . ?
C12 O1 H1 93.5 . . ?
C21 N1 C1 119.5(2) . . ?
C21 N1 Pd 112.81(18) . . ?
C1 N1 Pd 127.58(15) . . ?
C26 N2 C22 118.5(2) . . ?
C26 N2 Pd 128.94(19) . . ?
C22 N2 Pd 112.52(17) . . ?
C10 C1 C2 122.0(2) . . ?
C10 C1 N1 121.5(2) . . ?
C2 C1 N1 116.5(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 122.3(2) . . ?
C3 C4 C9 119.1(2) . . ?
C5 C4 C9 118.6(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C10 122.2(2) . . ?
C4 C9 C10 120.1(2) . . ?
C1 C10 C9 117.9(2) . . ?
C1 C10 C11 122.5(2) . . ?
C9 C10 C11 119.5(2) . . ?
C12 C11 C20 119.2(2) . . ?
C12 C11 C10 119.7(2) . . ?
C20 C11 C10 121.0(2) . . ?
O1 C12 C11 118.6(2) . . ?
O1 C12 C13 120.7(2) . . ?
C11 C12 C13 120.7(2) . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 121.9(2) . . ?
C14 C15 C20 118.4(2) . . ?
C16 C15 C20 119.7(2) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C11 122.6(2) . . ?
C19 C20 C15 117.6(2) . . ?
C11 C20 C15 119.8(2) . . ?
N1 C21 C22 119.1(2) . . ?
N1 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C23 121.2(3) . . ?
N2 C22 C21 114.8(2) . . ?
C23 C22 C21 124.0(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 122.6(3) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
O2 S1 C28 104.65(18) . . ?
O2 S1 C27 103.17(18) . . ?
C28 S1 C27 97.9(2) . . ?

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
N2 Pd N1 C21 -1.58(17) . . . . ?
Cl2 Pd N1 C21 173.81(17) . . . . ?
Cl1 Pd N1 C21 -24.5(6) . . . . ?
N2 Pd N1 C1 174.5(2) . . . . ?
Cl2 Pd N1 C1 -10.15(19) . . . . ?
Cl1 Pd N1 C1 151.5(4) . . . . ?
N1 Pd N2 C26 -179.6(2) . . . . ?
Cl2 Pd N2 C26 128.2(6) . . . . ?
Cl1 Pd N2 C26 -2.3(2) . . . . ?
N1 Pd N2 C22 3.68(17) . . . . ?
Cl2 Pd N2 C22 -48.5(7) . . . . ?
Cl1 Pd N2 C22 -178.96(17) . . . . ?
C21 N1 C1 C10 -61.6(3) . . . . ?
Pd N1 C1 C10 122.6(2) . . . . ?
C21 N1 C1 C2 118.8(3) . . . . ?
Pd N1 C1 C2 -57.0(3) . . . . ?
C10 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 -179.5(2) . . . . ?
C2 C3 C4 C9 1.1(4) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C4 1.2(4) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C3 C4 C9 C8 177.5(2) . . . . ?
C5 C4 C9 C8 -2.0(3) . . . . ?
C3 C4 C9 C10 -1.1(3) . . . . ?
C5 C4 C9 C10 179.4(2) . . . . ?
C2 C1 C10 C9 -0.8(3) . . . . ?
N1 C1 C10 C9 179.6(2) . . . . ?
C2 C1 C10 C11 177.0(2) . . . . ?
N1 C1 C10 C11 -2.6(3) . . . . ?
C8 C9 C10 C1 -177.6(2) . . . . ?
C4 C9 C10 C1 1.0(3) . . . . ?
C8 C9 C10 C11 4.6(4) . . . . ?
C4 C9 C10 C11 -176.9(2) . . . . ?
C1 C10 C11 C12 95.2(3) . . . . ?
C9 C10 C11 C12 -87.1(3) . . . . ?
C1 C10 C11 C20 -89.4(3) . . . . ?
C9 C10 C11 C20 88.3(3) . . . . ?
C20 C11 C12 O1 -178.7(2) . . . . ?
C10 C11 C12 O1 -3.3(4) . . . . ?
C20 C11 C12 C13 2.7(4) . . . . ?
C10 C11 C12 C13 178.2(3) . . . . ?
O1 C12 C13 C14 178.6(3) . . . . ?
C11 C12 C13 C14 -2.9(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C13 C14 C15 C20 1.3(4) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C11 -178.9(3) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C12 C11 C20 C19 178.7(3) . . . . ?
C10 C11 C20 C19 3.4(4) . . . . ?
C12 C11 C20 C15 -0.6(4) . . . . ?
C10 C11 C20 C15 -175.9(2) . . . . ?
C14 C15 C20 C19 179.2(3) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C14 C15 C20 C11 -1.4(4) . . . . ?
C16 C15 C20 C11 178.7(3) . . . . ?
C1 N1 C21 C22 -177.1(2) . . . . ?
Pd N1 C21 C22 -0.7(3) . . . . ?
C26 N2 C22 C23 -0.2(4) . . . . ?
Pd N2 C22 C23 176.9(2) . . . . ?
C26 N2 C22 C21 177.9(2) . . . . ?
Pd N2 C22 C21 -5.1(3) . . . . ?
N1 C21 C22 N2 4.0(4) . . . . ?
N1 C21 C22 C23 -178.0(3) . . . . ?
N2 C22 C23 C24 -0.8(5) . . . . ?
C21 C22 C23 C24 -178.7(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C22 N2 C26 C25 1.2(4) . . . . ?
Pd N2 C26 C25 -175.3(2) . . . . ?
C24 C25 C26 N2 -1.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.85 1.87 2.634(3) 148.2 1_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.087