data_import 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C25 H22 Cl5 N2 P Pd' 
_chemical_formula_weight          665.07 
 
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' 
 'P'  'P'   0.1023   0.0942 
 '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                    13.102(3) 
_cell_length_b                    14.328(3) 
_cell_length_c                    15.347(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  111.72(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2676.6(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.650 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1328 
_exptl_absorpt_coefficient_mu     1.270 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11272 
_diffrn_reflns_av_R_equivalents   0.0315 
_diffrn_reflns_av_sigmaI/netI     0.0440 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.75 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              6100 
_reflns_number_gt                 4526 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'Collect(Nonius BV, 1997-2000)' 
_computing_cell_refinement       'Denzo and Scalepack(Otwinowski & Minor1997)' 
_computing_data_reduction        'Denzo and Scalepack(Otwinowski & Minor1997)' 
_computing_structure_solution    'Bruker SHELXTL' 
_computing_structure_refinement  'Bruker SHELXTL' 
_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^)+(0.0428P)^2^+3.5170P] 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        0.0011(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          6100 
_refine_ls_number_parameters      308 
_refine_ls_number_restraints      252 
_refine_ls_R_factor_all           0.0593 
_refine_ls_R_factor_gt            0.0375 
_refine_ls_wR_factor_ref          0.0980 
_refine_ls_wR_factor_gt           0.0874 
_refine_ls_goodness_of_fit_ref    0.954 
_refine_ls_restrained_S_all       0.946 
_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 0.83019(2) 0.464021(18) 0.661018(19) 0.03315(13) Uani 1 1 d U . . 
P1 P 0.75256(8) 0.46424(6) 0.83956(7) 0.0333(2) Uani 1 1 d U . . 
N2 N 0.9389(2) 0.5710(2) 0.6871(2) 0.0364(7) Uani 1 1 d U . . 
N1 N 0.8225(3) 0.5106(2) 0.7839(2) 0.0362(7) Uani 1 1 d U . . 
C11 C 0.7731(3) 0.5271(2) 0.9474(3) 0.0360(8) Uani 1 1 d U . . 
C21 C 0.6044(3) 0.4705(2) 0.7806(3) 0.0394(9) Uani 1 1 d U . . 
C2 C 0.9388(3) 0.6282(2) 0.7569(3) 0.0378(8) Uani 1 1 d U . . 
C22 C 0.5367(4) 0.4519(3) 0.8298(3) 0.0523(11) Uani 1 1 d U . . 
H22 H 0.5668 0.4322 0.8919 0.063 Uiso 1 1 calc R . . 
C31 C 0.8024(3) 0.3482(2) 0.8763(3) 0.0370(8) Uani 1 1 d U . . 
C26 C 0.5585(3) 0.5028(3) 0.6890(3) 0.0483(10) Uani 1 1 d U . . 
H26 H 0.6036 0.5165 0.6560 0.058 Uiso 1 1 calc R . . 
C3 C 1.0133(4) 0.7010(3) 0.7870(3) 0.0496(10) Uani 1 1 d U . . 
H3 H 1.0125 0.7401 0.8351 0.059 Uiso 1 1 calc R . . 
C1 C 0.8543(4) 0.6090(3) 0.7978(3) 0.0458(9) Uani 1 1 d U . . 
H1A H 0.8835 0.6235 0.8642 0.055 Uiso 1 1 calc R . . 
H1B H 0.7904 0.6481 0.7677 0.055 Uiso 1 1 calc R . . 
C14 C 0.7932(4) 0.6250(3) 1.1080(3) 0.0572(11) Uani 1 1 d U . . 
H14 H 0.7995 0.6576 1.1622 0.069 Uiso 1 1 calc R . . 
C33 C 0.7910(4) 0.2004(3) 0.9462(3) 0.0502(10) Uani 1 1 d U . . 
H33 H 0.7501 0.1564 0.9639 0.060 Uiso 1 1 calc R . . 
C32 C 0.7420(3) 0.2820(3) 0.9023(3) 0.0454(10) Uani 1 1 d U . . 
H32 H 0.6679 0.2926 0.8902 0.054 Uiso 1 1 calc R . . 
C12 C 0.7332(3) 0.6180(3) 0.9422(3) 0.0463(10) Uani 1 1 d U . . 
H12 H 0.6984 0.6458 0.8839 0.056 Uiso 1 1 calc R . . 
C4 C 1.0880(4) 0.7148(3) 0.7451(3) 0.0578(11) Uani 1 1 d U . . 
H4 H 1.1388 0.7632 0.7649 0.069 Uiso 1 1 calc R . . 
C6 C 1.0113(3) 0.5858(3) 0.6452(3) 0.0445(9) Uani 1 1 d U . . 
H6 H 1.0098 0.5472 0.5961 0.053 Uiso 1 1 calc R . . 
C5 C 1.0877(4) 0.6567(3) 0.6735(3) 0.0538(11) Uani 1 1 d U . . 
H5 H 1.1381 0.6651 0.6447 0.065 Uiso 1 1 calc R . . 
C13 C 0.7447(3) 0.6669(3) 1.0220(3) 0.0520(10) Uani 1 1 d U . . 
H13 H 0.7198 0.7281 1.0180 0.062 Uiso 1 1 calc R . . 
Cl1 Cl 0.84290(9) 0.42869(7) 0.51865(7) 0.0494(3) Uani 1 1 d U . . 
Cl2 Cl 0.71109(9) 0.34211(7) 0.64287(8) 0.0544(3) Uani 1 1 d U . . 
C16 C 0.8240(3) 0.4868(3) 1.0349(3) 0.0481(10) Uani 1 1 d U . . 
H16 H 0.8528 0.4268 1.0399 0.058 Uiso 1 1 calc R . . 
C36 C 0.9123(3) 0.3308(3) 0.8943(3) 0.0506(10) Uani 1 1 d U . . 
H36 H 0.9534 0.3745 0.8766 0.061 Uiso 1 1 calc R . . 
C34 C 0.9009(4) 0.1845(3) 0.9638(3) 0.0528(11) Uani 1 1 d U . . 
H34 H 0.9335 0.1294 0.9930 0.063 Uiso 1 1 calc R . . 
C15 C 0.8320(4) 0.5359(3) 1.1145(3) 0.0601(12) Uani 1 1 d U . . 
H15 H 0.8642 0.5080 1.1731 0.072 Uiso 1 1 calc R . . 
C23 C 0.4235(4) 0.4630(3) 0.7861(4) 0.0626(12) Uani 1 1 d U . . 
H23 H 0.3777 0.4495 0.8185 0.075 Uiso 1 1 calc R . . 
C35 C 0.9622(4) 0.2486(3) 0.9387(3) 0.0582(11) Uani 1 1 d U . . 
H35 H 1.0363 0.2377 0.9511 0.070 Uiso 1 1 calc R . . 
C24 C 0.3796(4) 0.4938(3) 0.6949(4) 0.0655(13) Uani 1 1 d U . . 
H24 H 0.3040 0.5005 0.6655 0.079 Uiso 1 1 calc R . . 
C25 C 0.4462(4) 0.5148(3) 0.6467(3) 0.0586(12) Uani 1 1 d U . . 
H25 H 0.4159 0.5371 0.5855 0.070 Uiso 1 1 calc R . . 
Cl3 Cl 0.13964(12) 0.34971(10) 0.62535(12) 0.0844(4) Uani 1 1 d U . . 
Cl4 Cl 0.03026(15) 0.22723(13) 0.71268(11) 0.1024(6) Uani 1 1 d U . . 
Cl5 Cl 0.0718(3) 0.16617(15) 0.55416(19) 0.1579(11) Uani 1 1 d U . . 
C50 C 0.0432(4) 0.2615(3) 0.6087(4) 0.0661(13) Uani 1 1 d U . . 
H50 H -0.0281 0.2861 0.5675 0.079 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 0.0384(2) 0.03058(19) 0.0319(2) -0.00149(11) 0.01467(14) -0.00068(11) 
P1 0.0368(5) 0.0323(5) 0.0325(6) 0.0018(4) 0.0148(4) 0.0006(4) 
N2 0.0387(17) 0.0362(16) 0.0349(17) 0.0034(13) 0.0143(14) 0.0008(13) 
N1 0.0462(18) 0.0317(16) 0.0362(18) -0.0033(13) 0.0217(15) -0.0058(13) 
C11 0.037(2) 0.040(2) 0.035(2) 0.0016(15) 0.0178(17) -0.0011(15) 
C21 0.038(2) 0.0336(19) 0.044(2) 0.0000(16) 0.0120(18) 0.0009(15) 
C2 0.046(2) 0.0313(18) 0.037(2) -0.0002(15) 0.0172(17) -0.0032(15) 
C22 0.049(2) 0.049(2) 0.061(3) 0.011(2) 0.022(2) 0.0014(18) 
C31 0.040(2) 0.0354(19) 0.037(2) -0.0016(15) 0.0155(17) -0.0009(15) 
C26 0.050(2) 0.045(2) 0.046(2) 0.0001(18) 0.013(2) 0.0038(18) 
C3 0.064(3) 0.041(2) 0.048(2) -0.0070(18) 0.026(2) -0.0112(19) 
C1 0.061(2) 0.036(2) 0.047(2) -0.0049(17) 0.029(2) -0.0073(18) 
C14 0.057(3) 0.068(3) 0.046(3) -0.017(2) 0.019(2) -0.007(2) 
C33 0.066(3) 0.038(2) 0.045(2) 0.0019(17) 0.017(2) -0.0094(19) 
C32 0.042(2) 0.042(2) 0.049(2) 0.0004(18) 0.0138(19) -0.0037(17) 
C12 0.051(2) 0.045(2) 0.045(2) 0.0020(18) 0.0206(19) 0.0077(18) 
C4 0.058(3) 0.049(2) 0.066(3) -0.004(2) 0.024(2) -0.018(2) 
C6 0.049(2) 0.046(2) 0.043(2) 0.0027(17) 0.0215(19) -0.0007(18) 
C5 0.053(2) 0.054(2) 0.061(3) 0.001(2) 0.030(2) -0.011(2) 
C13 0.055(2) 0.050(2) 0.056(3) -0.010(2) 0.027(2) 0.0025(19) 
Cl1 0.0591(7) 0.0562(6) 0.0356(6) -0.0067(4) 0.0208(5) -0.0035(5) 
Cl2 0.0661(7) 0.0432(6) 0.0610(7) -0.0149(5) 0.0318(6) -0.0188(5) 
C16 0.050(2) 0.051(2) 0.038(2) 0.0055(18) 0.0094(19) 0.0046(18) 
C36 0.048(2) 0.047(2) 0.062(3) 0.0091(19) 0.026(2) 0.0037(18) 
C34 0.069(3) 0.037(2) 0.047(2) 0.0024(18) 0.015(2) 0.0076(19) 
C15 0.065(3) 0.075(3) 0.034(2) 0.003(2) 0.011(2) 0.002(2) 
C23 0.046(2) 0.056(3) 0.093(4) 0.003(2) 0.034(2) -0.003(2) 
C35 0.054(3) 0.051(2) 0.070(3) 0.009(2) 0.024(2) 0.015(2) 
C24 0.041(2) 0.053(3) 0.084(3) -0.003(2) 0.002(2) -0.002(2) 
C25 0.053(3) 0.055(3) 0.055(3) -0.001(2) 0.005(2) 0.008(2) 
Cl3 0.0722(9) 0.0753(9) 0.1021(11) 0.0157(8) 0.0282(8) -0.0092(7) 
Cl4 0.1265(13) 0.1149(12) 0.0746(10) -0.0189(9) 0.0475(10) -0.0519(11) 
Cl5 0.254(3) 0.1093(15) 0.176(2) -0.0575(15) 0.156(2) -0.0363(16) 
C50 0.066(3) 0.064(3) 0.062(3) 0.000(2) 0.017(3) -0.003(2) 
 
_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 N2 2.029(3) . ? 
Pd1 N1 2.038(3) . ? 
Pd1 Cl2 2.2895(11) . ? 
Pd1 Cl1 2.3081(11) . ? 
P1 N1 1.610(3) . ? 
P1 C31 1.798(4) . ? 
P1 C11 1.814(4) . ? 
P1 C21 1.815(4) . ? 
N2 C6 1.344(5) . ? 
N2 C2 1.349(5) . ? 
N1 C1 1.463(5) . ? 
C11 C16 1.385(5) . ? 
C11 C12 1.395(5) . ? 
C21 C22 1.387(6) . ? 
C21 C26 1.389(6) . ? 
C2 C3 1.385(5) . ? 
C2 C1 1.487(5) . ? 
C22 C23 1.392(6) . ? 
C31 C36 1.385(5) . ? 
C31 C32 1.386(5) . ? 
C26 C25 1.382(6) . ? 
C3 C4 1.370(6) . ? 
C14 C15 1.365(6) . ? 
C14 C13 1.373(6) . ? 
C33 C34 1.383(6) . ? 
C33 C32 1.383(6) . ? 
C12 C13 1.370(6) . ? 
C4 C5 1.378(6) . ? 
C6 C5 1.378(6) . ? 
C16 C15 1.380(6) . ? 
C36 C35 1.396(6) . ? 
C34 C35 1.366(6) . ? 
C23 C24 1.376(7) . ? 
C24 C25 1.370(7) . ? 
Cl3 C50 1.738(5) . ? 
Cl4 C50 1.736(5) . ? 
Cl5 C50 1.714(5) . ? 
 
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 Pd1 N1 80.87(12) . . ? 
N2 Pd1 Cl2 175.94(9) . . ? 
N1 Pd1 Cl2 95.61(9) . . ? 
N2 Pd1 Cl1 93.50(9) . . ? 
N1 Pd1 Cl1 173.45(9) . . ? 
Cl2 Pd1 Cl1 90.13(4) . . ? 
N1 P1 C31 109.63(17) . . ? 
N1 P1 C11 110.94(16) . . ? 
C31 P1 C11 104.99(17) . . ? 
N1 P1 C21 115.42(18) . . ? 
C31 P1 C21 113.51(17) . . ? 
C11 P1 C21 101.57(18) . . ? 
C6 N2 C2 119.5(3) . . ? 
C6 N2 Pd1 126.3(3) . . ? 
C2 N2 Pd1 114.1(2) . . ? 
C1 N1 P1 120.5(3) . . ? 
C1 N1 Pd1 110.0(2) . . ? 
P1 N1 Pd1 126.05(17) . . ? 
C16 C11 C12 118.7(4) . . ? 
C16 C11 P1 122.2(3) . . ? 
C12 C11 P1 119.1(3) . . ? 
C22 C21 C26 119.4(4) . . ? 
C22 C21 P1 120.1(3) . . ? 
C26 C21 P1 120.2(3) . . ? 
N2 C2 C3 121.0(4) . . ? 
N2 C2 C1 116.2(3) . . ? 
C3 C2 C1 122.8(4) . . ? 
C21 C22 C23 119.9(4) . . ? 
C36 C31 C32 118.8(4) . . ? 
C36 C31 P1 117.4(3) . . ? 
C32 C31 P1 122.9(3) . . ? 
C25 C26 C21 120.3(4) . . ? 
C4 C3 C2 119.3(4) . . ? 
N1 C1 C2 109.5(3) . . ? 
C15 C14 C13 120.5(4) . . ? 
C34 C33 C32 119.8(4) . . ? 
C33 C32 C31 120.5(4) . . ? 
C13 C12 C11 120.7(4) . . ? 
C3 C4 C5 119.7(4) . . ? 
N2 C6 C5 121.6(4) . . ? 
C4 C5 C6 119.0(4) . . ? 
C12 C13 C14 119.7(4) . . ? 
C15 C16 C11 119.8(4) . . ? 
C31 C36 C35 121.0(4) . . ? 
C35 C34 C33 120.9(4) . . ? 
C14 C15 C16 120.5(4) . . ? 
C24 C23 C22 119.7(5) . . ? 
C34 C35 C36 119.1(4) . . ? 
C25 C24 C23 120.8(4) . . ? 
C24 C25 C26 120.0(5) . . ? 
Cl5 C50 Cl4 109.7(3) . . ? 
Cl5 C50 Cl3 111.9(3) . . ? 
Cl4 C50 Cl3 112.6(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    0.817 
_refine_diff_density_min   -0.741 
_refine_diff_density_rms    0.080