data_leung642 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_absolute_configuration ad _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H46 Cl N2 O2 P Pd S, C6 H6' _chemical_formula_sum 'C54 H52 Cl N2 O2 P Pd S' _chemical_formula_weight 965.86 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' 'P' 'P' 0.1023 0.0942 '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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.8975(5) _cell_length_b 15.3683(6) _cell_length_c 21.8526(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4667.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 9976 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 25.17 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 0.577 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8019 _exptl_absorpt_correction_T_max 0.9773 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 76243 _diffrn_reflns_av_R_equivalents 0.0962 _diffrn_reflns_av_sigmaI/netI 0.1034 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 30.53 _reflns_number_total 14193 _reflns_number_gt 10485 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0681P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(3) _refine_ls_number_reflns 14193 _refine_ls_number_parameters 594 _refine_ls_number_restraints 169 _refine_ls_R_factor_all 0.0849 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1397 _refine_ls_wR_factor_gt 0.1101 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.148 _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 0.13743(2) 0.55328(2) 1.094797(16) 0.01626(9) Uani 1 1 d . . . C1 C 0.0459(3) 0.4628(3) 1.1268(2) 0.0193(10) Uani 1 1 d . . . C2 C -0.0518(4) 0.4749(3) 1.1435(2) 0.0234(11) Uani 1 1 d . . . H2 H -0.0812 0.5299 1.1368 0.028 Uiso 1 1 calc R . . C3 C -0.1047(4) 0.4091(3) 1.1693(2) 0.0252(11) Uani 1 1 d . . . H3 H -0.1695 0.4198 1.1810 0.030 Uiso 1 1 calc R . . C4 C -0.0646(4) 0.3258(3) 1.1787(2) 0.0220(11) Uani 1 1 d . . . C5 C -0.1199(4) 0.2558(3) 1.2016(2) 0.0282(12) Uani 1 1 d . . . H5 H -0.1863 0.2641 1.2098 0.034 Uiso 1 1 calc R . . C6 C -0.0790(4) 0.1761(4) 1.2121(3) 0.0318(13) Uani 1 1 d . . . H6 H -0.1169 0.1296 1.2275 0.038 Uiso 1 1 calc R . . C7 C 0.0194(4) 0.1634(4) 1.1999(3) 0.0351(14) Uani 1 1 d . . . H7 H 0.0477 0.1082 1.2075 0.042 Uiso 1 1 calc R . . C8 C 0.0757(4) 0.2305(3) 1.1770(2) 0.0268(12) Uani 1 1 d . . . H8 H 0.1419 0.2207 1.1687 0.032 Uiso 1 1 calc RD . . C9 C 0.0347(4) 0.3139(3) 1.1658(2) 0.0192(10) Uani 1 1 d . . . C10 C 0.0895(4) 0.3842(3) 1.1408(2) 0.0194(10) Uani 1 1 d . . . C11 C 0.1955(4) 0.3765(3) 1.1271(3) 0.0239(11) Uani 1 1 d . . . H11 H 0.2251 0.3349 1.1568 0.029 Uiso 1 1 calc R . . C12 C 0.2102(4) 0.3424(4) 1.0630(3) 0.0403(16) Uani 1 1 d . . . H12A H 0.1867 0.3854 1.0334 0.060 Uiso 1 1 calc R . . H12B H 0.1745 0.2879 1.0579 0.060 Uiso 1 1 calc R . . H12C H 0.2789 0.3319 1.0560 0.060 Uiso 1 1 calc R . . C13 C 0.3381(4) 0.4704(4) 1.1142(3) 0.0404(16) Uani 1 1 d . . . H13A H 0.3675 0.5255 1.1268 0.061 Uiso 1 1 calc R . . H13B H 0.3375 0.4668 1.0695 0.061 Uiso 1 1 calc R . . H13C H 0.3754 0.4218 1.1310 0.061 Uiso 1 1 calc R . . C14 C 0.2417(4) 0.4822(4) 1.2050(3) 0.0364(14) Uani 1 1 d . . . H14A H 0.1771 0.4769 1.2226 0.055 Uiso 1 1 calc R . . H14B H 0.2666 0.5409 1.2126 0.055 Uiso 1 1 calc R . . H14C H 0.2845 0.4394 1.2241 0.055 Uiso 1 1 calc R . . C15 C 0.0138(3) 0.7414(3) 1.0684(2) 0.0155(9) Uani 1 1 d . . . C16 C 0.0447(3) 0.7593(3) 1.1282(2) 0.0187(10) Uani 1 1 d . . . H16 H 0.0731 0.7141 1.1517 0.022 Uiso 1 1 calc R . . C17 C 0.0350(4) 0.8415(3) 1.1539(2) 0.0246(11) Uani 1 1 d . . . H17 H 0.0552 0.8518 1.1948 0.030 Uiso 1 1 calc R . . C18 C -0.0042(4) 0.9078(3) 1.1197(3) 0.0255(11) Uani 1 1 d . . . H18 H -0.0101 0.9644 1.1369 0.031 Uiso 1 1 calc R . . C19 C -0.0350(4) 0.8926(3) 1.0605(2) 0.0256(12) Uani 1 1 d . . . H19 H -0.0630 0.9384 1.0374 0.031 Uiso 1 1 calc R . . C20 C -0.0250(4) 0.8108(3) 1.0349(2) 0.0200(10) Uani 1 1 d . . . H20 H -0.0449 0.8015 0.9938 0.024 Uiso 1 1 calc R . . C21 C -0.0909(3) 0.5895(3) 1.0222(2) 0.0170(10) Uani 1 1 d . . . C22 C -0.0996(4) 0.5017(4) 1.0065(3) 0.0299(13) Uani 1 1 d . . . H22 H -0.0454 0.4642 1.0087 0.036 Uiso 1 1 calc R . . C23 C -0.1883(5) 0.4696(4) 0.9876(3) 0.0389(16) Uani 1 1 d . . . H23 H -0.1947 0.4099 0.9770 0.047 Uiso 1 1 calc R . . C24 C -0.2668(4) 0.5241(5) 0.9842(3) 0.0410(16) Uani 1 1 d . . . H24 H -0.3272 0.5019 0.9711 0.049 Uiso 1 1 calc R . . C25 C -0.2586(4) 0.6091(4) 0.9994(3) 0.0375(15) Uani 1 1 d . . . H25 H -0.3132 0.6460 0.9966 0.045 Uiso 1 1 calc R . . C26 C -0.1718(3) 0.6427(4) 1.0189(2) 0.0247(12) Uani 1 1 d . . . H26 H -0.1673 0.7023 1.0301 0.030 Uiso 1 1 calc R . . C27 C 0.0784(3) 0.6472(3) 0.95735(19) 0.0140(9) Uani 1 1 d . . . H27 H 0.1346 0.6876 0.9601 0.017 Uiso 1 1 calc R . . C28 C 0.1154(3) 0.5611(3) 0.9315(2) 0.0171(9) Uani 1 1 d . . . C29 C 0.2126(4) 0.5388(3) 0.9409(2) 0.0221(11) Uani 1 1 d . . . H29 H 0.2524 0.5741 0.9660 0.027 Uiso 1 1 calc R . . C30 C 0.2498(4) 0.4651(3) 0.9133(2) 0.0278(12) Uani 1 1 d . . . H30 H 0.3152 0.4498 0.9198 0.033 Uiso 1 1 calc R . . C31 C 0.1930(4) 0.4134(4) 0.8763(3) 0.0302(13) Uani 1 1 d . . . H31 H 0.2190 0.3628 0.8576 0.036 Uiso 1 1 calc R . . C32 C 0.0970(4) 0.4361(4) 0.8666(3) 0.0318(13) Uani 1 1 d . . . H32 H 0.0575 0.4013 0.8409 0.038 Uiso 1 1 calc R . . C33 C 0.0599(3) 0.5092(3) 0.8945(2) 0.0227(11) Uani 1 1 d . . . H33 H -0.0056 0.5240 0.8879 0.027 Uiso 1 1 calc R . . C34 C 0.0043(3) 0.6897(3) 0.9165(2) 0.0143(9) Uani 1 1 d . . . H34 H -0.0610 0.6732 0.9219 0.017 Uiso 1 1 calc R . . C35 C 0.0237(3) 0.7485(3) 0.8734(2) 0.0153(9) Uani 1 1 d . . . C36 C 0.1221(3) 0.7758(3) 0.8544(2) 0.0159(9) Uani 1 1 d . . . C37 C 0.1911(4) 0.7141(3) 0.8376(2) 0.0205(10) Uani 1 1 d . . . H37 H 0.1747 0.6541 0.8372 0.025 Uiso 1 1 calc R . . C38 C 0.2827(4) 0.7396(4) 0.8217(2) 0.0259(11) Uani 1 1 d . . . H38 H 0.3292 0.6972 0.8106 0.031 Uiso 1 1 calc R . . C39 C 0.3073(4) 0.8271(4) 0.8218(2) 0.0264(12) Uani 1 1 d . . . H39 H 0.3707 0.8443 0.8109 0.032 Uiso 1 1 calc R . . C40 C 0.2391(4) 0.8903(3) 0.8380(3) 0.0275(12) Uani 1 1 d . . . H40 H 0.2560 0.9502 0.8382 0.033 Uiso 1 1 calc R . . C41 C 0.1464(4) 0.8642(3) 0.8537(2) 0.0217(10) Uani 1 1 d . . . H41 H 0.0993 0.9066 0.8639 0.026 Uiso 1 1 calc R . . C42 C -0.1187(3) 0.6544(3) 0.7807(2) 0.0191(10) Uani 1 1 d . . . C43 C -0.2001(4) 0.6336(3) 0.8150(2) 0.0233(11) Uani 1 1 d . . . H43 H -0.2396 0.6786 0.8311 0.028 Uiso 1 1 calc R . . C44 C -0.2230(3) 0.5475(4) 0.8254(2) 0.0252(11) Uani 1 1 d . . . H44 H -0.2785 0.5329 0.8485 0.030 Uiso 1 1 calc R . . C45 C -0.1639(4) 0.4817(4) 0.8017(3) 0.0275(13) Uani 1 1 d . . . C46 C -0.1874(4) 0.3893(4) 0.8170(3) 0.0360(14) Uani 1 1 d . . . H46A H -0.1308 0.3527 0.8098 0.054 Uiso 1 1 calc R . . H46B H -0.2407 0.3693 0.7912 0.054 Uiso 1 1 calc R . . H46C H -0.2062 0.3853 0.8602 0.054 Uiso 1 1 calc R . . C47 C -0.0856(4) 0.5041(4) 0.7668(3) 0.0320(13) Uani 1 1 d . . . H47 H -0.0468 0.4595 0.7495 0.038 Uiso 1 1 calc R . . C48 C -0.0620(4) 0.5898(4) 0.7563(2) 0.0250(12) Uani 1 1 d . . . H48 H -0.0070 0.6042 0.7325 0.030 Uiso 1 1 calc R . . C49 C 0.0164(5) 0.1248(3) 1.0128(3) 0.051(3) Uani 0.696(9) 1 d PGU A 1 H49 H 0.0310 0.0718 1.0332 0.061 Uiso 0.696(9) 1 calc PR A 1 C50 C -0.0394(5) 0.1875(4) 1.0418(2) 0.037(2) Uani 0.696(9) 1 d PGU A 1 H50 H -0.0630 0.1774 1.0819 0.044 Uiso 0.696(9) 1 calc PR A 1 C51 C -0.0608(4) 0.2650(3) 1.0119(3) 0.036(2) Uani 0.696(9) 1 d PGU A 1 H51 H -0.0990 0.3079 1.0317 0.043 Uiso 0.696(9) 1 calc PR A 1 C52 C -0.0264(5) 0.2798(4) 0.9531(3) 0.047(3) Uani 0.696(9) 1 d PGU A 1 H52 H -0.0410 0.3327 0.9327 0.057 Uiso 0.696(9) 1 calc PR A 1 C53 C 0.0295(6) 0.2171(5) 0.9242(3) 0.053(3) Uani 0.696(9) 1 d PGU A 1 H53 H 0.0530 0.2272 0.8840 0.064 Uiso 0.696(9) 1 calc PR A 1 C54 C 0.0509(5) 0.1395(4) 0.9540(3) 0.053(3) Uani 0.696(9) 1 d PGU A 1 H54 H 0.0890 0.0967 0.9342 0.063 Uiso 0.696(9) 1 calc PR A 1 C49A C 0.0371(15) 0.0766(9) 0.9675(9) 0.066(5) Uani 0.304(9) 1 d PGU A 2 H49A H 0.0440 0.0155 0.9723 0.079 Uiso 0.304(9) 1 calc PR A 2 C50A C -0.0076(15) 0.1255(12) 1.0128(7) 0.055(5) Uani 0.304(9) 1 d PGU A 2 H50A H -0.0313 0.0978 1.0486 0.066 Uiso 0.304(9) 1 calc PR A 2 C51A C -0.0177(14) 0.2149(11) 1.0057(8) 0.060(4) Uani 0.304(9) 1 d PGU A 2 H51A H -0.0483 0.2483 1.0367 0.072 Uiso 0.304(9) 1 calc PR A 2 C52A C 0.0168(16) 0.2554(9) 0.9533(9) 0.063(5) Uani 0.304(9) 1 d PGU A 2 H52A H 0.0099 0.3166 0.9485 0.075 Uiso 0.304(9) 1 calc PR A 2 C53A C 0.0615(16) 0.2066(12) 0.9080(7) 0.069(6) Uani 0.304(9) 1 d PGU A 2 H53A H 0.0852 0.2343 0.8721 0.082 Uiso 0.304(9) 1 calc PR A 2 C54A C 0.0717(14) 0.1172(12) 0.9150(8) 0.067(5) Uani 0.304(9) 1 d PGU A 2 H54A H 0.1022 0.0838 0.8840 0.081 Uiso 0.304(9) 1 calc PR A 2 Cl1 Cl 0.25645(8) 0.66537(8) 1.07203(5) 0.0200(2) Uani 1 1 d . . . N1 N 0.2373(3) 0.4661(3) 1.1378(2) 0.0264(10) Uani 1 1 d . . . N2 N -0.0544(3) 0.7936(2) 0.84369(17) 0.0150(8) Uani 1 1 d . . . H2A H -0.0849 0.8360 0.8626 0.018 Uiso 1 1 calc R . . O1 O -0.0023(2) 0.7696(2) 0.73601(15) 0.0252(8) Uani 1 1 d . . . O2 O -0.1692(2) 0.8156(2) 0.75961(16) 0.0257(8) Uani 1 1 d . . . P1 P 0.03012(8) 0.63167(8) 1.03822(5) 0.0140(2) Uani 1 1 d . . . S1 S -0.08537(9) 0.76506(8) 0.77444(5) 0.0190(2) Uani 1 1 d . . . 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 0.01394(16) 0.01790(15) 0.01694(16) 0.00295(15) -0.00011(15) 0.00223(14) C1 0.022(3) 0.020(3) 0.016(2) 0.0051(19) 0.0045(19) 0.0007(18) C2 0.025(3) 0.025(3) 0.020(3) 0.009(2) 0.005(2) 0.007(2) C3 0.020(3) 0.034(3) 0.021(3) 0.003(2) 0.009(2) 0.006(2) C4 0.026(3) 0.024(3) 0.016(2) 0.004(2) -0.001(2) 0.000(2) C5 0.030(3) 0.033(3) 0.021(3) 0.007(2) 0.004(2) -0.008(2) C6 0.043(4) 0.026(3) 0.027(3) 0.005(2) -0.005(3) -0.015(2) C7 0.047(4) 0.024(3) 0.034(3) 0.008(2) -0.023(3) -0.004(3) C8 0.029(3) 0.024(3) 0.027(3) 0.001(2) -0.014(2) -0.001(2) C9 0.023(3) 0.018(2) 0.017(2) 0.0004(19) -0.005(2) -0.0021(19) C10 0.021(3) 0.021(2) 0.016(2) 0.0022(19) -0.008(2) -0.0015(19) C11 0.021(3) 0.015(2) 0.035(3) 0.002(2) 0.000(2) 0.002(2) C12 0.029(3) 0.033(3) 0.059(4) -0.010(3) 0.014(3) 0.008(3) C13 0.021(3) 0.033(3) 0.067(5) 0.016(3) -0.003(3) 0.008(2) C14 0.041(4) 0.033(3) 0.035(3) 0.007(3) -0.022(3) 0.000(3) C15 0.009(2) 0.022(2) 0.016(2) -0.0031(19) 0.0006(17) 0.0023(17) C16 0.018(2) 0.022(2) 0.017(2) -0.003(2) -0.0005(19) 0.0034(19) C17 0.020(3) 0.028(3) 0.026(3) -0.010(2) -0.002(2) 0.003(2) C18 0.025(3) 0.022(2) 0.030(3) -0.008(2) 0.000(2) 0.001(2) C19 0.029(3) 0.020(2) 0.028(3) 0.001(2) -0.005(2) 0.008(2) C20 0.018(2) 0.025(2) 0.017(2) 0.000(2) -0.003(2) 0.0055(19) C21 0.015(2) 0.023(2) 0.013(2) 0.0005(19) 0.0005(18) -0.0085(19) C22 0.036(3) 0.026(3) 0.027(3) -0.003(2) 0.007(2) -0.011(2) C23 0.049(4) 0.040(4) 0.028(3) -0.003(3) 0.000(3) -0.027(3) C24 0.018(3) 0.069(5) 0.036(4) 0.005(3) -0.004(2) -0.015(3) C25 0.022(3) 0.054(4) 0.037(4) 0.008(3) -0.005(3) -0.008(3) C26 0.013(2) 0.040(3) 0.021(3) 0.004(2) 0.0015(19) -0.004(2) C27 0.014(2) 0.020(2) 0.008(2) -0.0006(17) 0.0015(17) -0.0035(17) C28 0.016(2) 0.019(2) 0.016(2) 0.0013(19) 0.0035(16) -0.0017(18) C29 0.020(3) 0.026(3) 0.020(2) -0.007(2) -0.0076(19) 0.002(2) C30 0.025(3) 0.032(3) 0.026(3) -0.006(2) -0.001(2) 0.010(2) C31 0.032(3) 0.030(3) 0.028(3) -0.005(2) 0.002(2) 0.004(2) C32 0.030(3) 0.033(3) 0.033(3) -0.014(3) 0.002(2) -0.002(2) C33 0.015(2) 0.029(3) 0.024(3) -0.006(2) 0.0017(19) -0.0022(19) C34 0.013(2) 0.019(2) 0.011(2) -0.0019(17) 0.0009(16) -0.0015(16) C35 0.012(2) 0.019(2) 0.014(2) 0.0004(18) -0.0005(17) 0.0009(17) C36 0.011(2) 0.023(2) 0.014(2) 0.0045(18) 0.0006(17) -0.0006(17) C37 0.018(3) 0.024(2) 0.019(3) 0.004(2) 0.003(2) 0.0026(19) C38 0.016(3) 0.036(3) 0.026(3) 0.005(2) 0.004(2) 0.002(2) C39 0.010(2) 0.045(3) 0.024(3) 0.008(2) 0.001(2) -0.006(2) C40 0.019(3) 0.029(3) 0.034(3) 0.008(2) -0.004(2) -0.011(2) C41 0.017(2) 0.024(2) 0.023(2) 0.000(2) 0.000(2) -0.004(2) C42 0.016(3) 0.026(2) 0.016(2) -0.0036(19) -0.0020(18) -0.0009(18) C43 0.017(3) 0.029(3) 0.024(3) -0.003(2) 0.000(2) -0.004(2) C44 0.016(2) 0.031(3) 0.029(3) -0.003(3) -0.0028(19) -0.002(2) C45 0.022(3) 0.030(3) 0.031(3) -0.011(2) -0.006(2) -0.008(2) C46 0.031(3) 0.035(3) 0.042(4) -0.007(3) 0.003(3) -0.009(3) C47 0.026(3) 0.036(3) 0.035(3) -0.017(3) -0.003(3) -0.003(2) C48 0.018(3) 0.036(3) 0.021(3) -0.008(2) -0.001(2) -0.003(2) C49 0.047(6) 0.050(5) 0.056(6) 0.014(5) -0.009(5) -0.009(5) C50 0.032(4) 0.035(4) 0.043(5) 0.005(4) -0.013(4) -0.010(3) C51 0.037(5) 0.032(4) 0.039(5) 0.000(4) -0.004(4) 0.001(4) C52 0.059(6) 0.037(5) 0.045(5) 0.008(4) -0.011(5) 0.000(5) C53 0.067(7) 0.048(5) 0.045(6) -0.001(5) 0.017(5) -0.006(5) C54 0.070(6) 0.037(5) 0.051(6) 0.007(5) 0.003(5) 0.004(4) C49A 0.074(10) 0.058(10) 0.065(10) 0.002(9) -0.009(9) -0.015(9) C50A 0.054(9) 0.057(9) 0.053(9) 0.004(9) -0.003(8) -0.015(8) C51A 0.059(9) 0.065(8) 0.056(8) 0.004(8) -0.011(8) -0.004(8) C52A 0.076(10) 0.054(9) 0.057(9) 0.018(8) -0.009(9) -0.011(9) C53A 0.090(11) 0.059(10) 0.057(10) 0.004(10) 0.003(10) -0.005(10) C54A 0.087(11) 0.055(9) 0.060(10) 0.000(9) -0.008(10) -0.015(9) Cl1 0.0166(6) 0.0247(6) 0.0187(6) 0.0002(5) -0.0030(4) -0.0034(5) N1 0.018(2) 0.023(2) 0.038(3) 0.0024(19) -0.0022(19) 0.0009(17) N2 0.018(2) 0.0183(19) 0.0086(18) 0.0006(15) 0.0000(15) 0.0037(15) O1 0.0200(19) 0.041(2) 0.0144(18) 0.0030(16) 0.0014(14) -0.0038(16) O2 0.0212(19) 0.034(2) 0.0219(19) 0.0086(16) -0.0049(15) 0.0034(15) P1 0.0115(5) 0.0171(5) 0.0134(6) 0.0003(5) -0.0006(4) -0.0008(4) S1 0.0168(6) 0.0272(6) 0.0128(6) 0.0040(5) -0.0022(5) -0.0004(5) _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 C1 2.011(5) . ? Pd1 N1 2.146(4) . ? Pd1 P1 2.2812(12) . ? Pd1 Cl1 2.4395(12) . ? C1 C10 1.385(7) . ? C1 C2 1.418(7) . ? C2 C3 1.372(7) . ? C2 H2 0.9500 . ? C3 C4 1.411(7) . ? C3 H3 0.9500 . ? C4 C5 1.414(7) . ? C4 C9 1.421(7) . ? C5 C6 1.369(8) . ? C5 H5 0.9500 . ? C6 C7 1.406(9) . ? C6 H6 0.9500 . ? C7 C8 1.388(8) . ? C7 H7 0.9500 . ? C8 C9 1.424(7) . ? C8 H8 0.9500 . ? C9 C10 1.429(7) . ? C10 C11 1.508(7) . ? C11 C12 1.510(8) . ? C11 N1 1.512(6) . ? C11 H11 1.0000 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 N1 1.494(7) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 N1 1.491(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.402(6) . ? C15 C20 1.403(7) . ? C15 P1 1.825(5) . ? C16 C17 1.389(7) . ? C16 H16 0.9500 . ? C17 C18 1.376(7) . ? C17 H17 0.9500 . ? C18 C19 1.382(7) . ? C18 H18 0.9500 . ? C19 C20 1.383(7) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.393(7) . ? C21 C22 1.398(7) . ? C21 P1 1.835(5) . ? C22 C23 1.390(8) . ? C22 H22 0.9500 . ? C23 C24 1.378(9) . ? C23 H23 0.9500 . ? C24 C25 1.352(9) . ? C24 H24 0.9500 . ? C25 C26 1.379(8) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C34 1.512(6) . ? C27 C28 1.527(6) . ? C27 P1 1.905(4) . ? C27 H27 1.0000 . ? C28 C33 1.373(7) . ? C28 C29 1.409(6) . ? C29 C30 1.384(7) . ? C29 H29 0.9500 . ? C30 C31 1.381(8) . ? C30 H30 0.9500 . ? C31 C32 1.394(8) . ? C31 H31 0.9500 . ? C32 C33 1.379(7) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C35 1.332(6) . ? C34 H34 0.9500 . ? C35 N2 1.442(6) . ? C35 C36 1.489(6) . ? C36 C37 1.397(7) . ? C36 C41 1.400(6) . ? C37 C38 1.377(7) . ? C37 H37 0.9500 . ? C38 C39 1.387(8) . ? C38 H38 0.9500 . ? C39 C40 1.403(8) . ? C39 H39 0.9500 . ? C40 C41 1.393(7) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 C48 1.374(7) . ? C42 C43 1.393(7) . ? C42 S1 1.768(5) . ? C43 C44 1.380(8) . ? C43 H43 0.9500 . ? C44 C45 1.402(8) . ? C44 H44 0.9500 . ? C45 C47 1.373(8) . ? C45 C46 1.496(8) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.377(8) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C49 H49 0.9500 . ? C50 C51 1.3900 . ? C50 H50 0.9500 . ? C51 C52 1.3900 . ? C51 H51 0.9500 . ? C52 C53 1.3900 . ? C52 H52 0.9500 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C49A C50A 1.3900 . ? C49A C54A 1.3900 . ? C49A H49A 0.9500 . ? C50A C51A 1.3900 . ? C50A H50A 0.9500 . ? C51A C52A 1.3900 . ? C51A H51A 0.9500 . ? C52A C53A 1.3900 . ? C52A H52A 0.9500 . ? C53A C54A 1.3900 . ? C53A H53A 0.9500 . ? C54A H54A 0.9500 . ? N2 S1 1.634(4) . ? N2 H2A 0.8800 . ? O1 S1 1.430(4) . ? O2 S1 1.437(4) . ? 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 C1 Pd1 N1 79.90(17) . . ? C1 Pd1 P1 98.06(14) . . ? N1 Pd1 P1 171.85(13) . . ? C1 Pd1 Cl1 171.32(14) . . ? N1 Pd1 Cl1 95.28(12) . . ? P1 Pd1 Cl1 87.70(4) . . ? C10 C1 C2 118.5(4) . . ? C10 C1 Pd1 113.8(4) . . ? C2 C1 Pd1 127.2(4) . . ? C3 C2 C1 121.4(5) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C2 C3 C4 121.1(5) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C3 C4 C5 121.8(5) . . ? C3 C4 C9 118.2(5) . . ? C5 C4 C9 120.0(5) . . ? C6 C5 C4 121.0(5) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C7 119.7(5) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C8 C7 C6 120.9(5) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C7 C8 C9 120.4(5) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C4 C9 C8 118.0(5) . . ? C4 C9 C10 119.7(4) . . ? C8 C9 C10 122.2(5) . . ? C1 C10 C9 120.7(5) . . ? C1 C10 C11 116.9(5) . . ? C9 C10 C11 122.5(5) . . ? C10 C11 C12 110.1(5) . . ? C10 C11 N1 105.9(4) . . ? C12 C11 N1 114.0(5) . . ? C10 C11 H11 108.9 . . ? C12 C11 H11 108.9 . . ? N1 C11 H11 108.9 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C14 H14A 109.5 . . ? N1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 117.0(4) . . ? C16 C15 P1 118.7(4) . . ? C20 C15 P1 124.2(4) . . ? C17 C16 C15 121.8(5) . . ? C17 C16 H16 119.1 . . ? C15 C16 H16 119.1 . . ? C18 C17 C16 119.4(5) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 120.3 . . ? C17 C18 C19 120.3(5) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C20 120.2(5) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C19 C20 C15 121.2(5) . . ? C19 C20 H20 119.4 . . ? C15 C20 H20 119.4 . . ? C26 C21 C22 118.9(5) . . ? C26 C21 P1 122.9(4) . . ? C22 C21 P1 117.9(4) . . ? C23 C22 C21 119.5(6) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 120.1(6) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C25 C24 C23 120.5(6) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C24 C25 C26 120.8(6) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 120.2(5) . . ? C25 C26 H26 119.9 . . ? C21 C26 H26 119.9 . . ? C34 C27 C28 112.6(4) . . ? C34 C27 P1 111.2(3) . . ? C28 C27 P1 110.7(3) . . ? C34 C27 H27 107.3 . . ? C28 C27 H27 107.3 . . ? P1 C27 H27 107.3 . . ? C33 C28 C29 118.9(4) . . ? C33 C28 C27 122.2(4) . . ? C29 C28 C27 118.6(4) . . ? C30 C29 C28 119.6(5) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C31 C30 C29 120.8(5) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C32 119.5(5) . . ? C30 C31 H31 120.3 . . ? C32 C31 H31 120.3 . . ? C33 C32 C31 119.6(5) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C28 C33 C32 121.6(5) . . ? C28 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C35 C34 C27 125.0(4) . . ? C35 C34 H34 117.5 . . ? C27 C34 H34 117.5 . . ? C34 C35 N2 119.5(4) . . ? C34 C35 C36 125.0(4) . . ? N2 C35 C36 115.4(4) . . ? C37 C36 C41 119.3(4) . . ? C37 C36 C35 120.9(4) . . ? C41 C36 C35 119.8(4) . . ? C38 C37 C36 120.5(5) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 120.2(5) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C38 C39 C40 120.3(5) . . ? C38 C39 H39 119.8 . . ? C40 C39 H39 119.8 . . ? C41 C40 C39 119.2(5) . . ? C41 C40 H40 120.4 . . ? C39 C40 H40 120.4 . . ? C40 C41 C36 120.4(5) . . ? C40 C41 H41 119.8 . . ? C36 C41 H41 119.8 . . ? C48 C42 C43 120.6(5) . . ? C48 C42 S1 120.9(4) . . ? C43 C42 S1 118.3(4) . . ? C44 C43 C42 119.7(5) . . ? C44 C43 H43 120.2 . . ? C42 C43 H43 120.2 . . ? C43 C44 C45 119.8(5) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C47 C45 C44 119.2(5) . . ? C47 C45 C46 122.4(5) . . ? C44 C45 C46 118.3(5) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 C48 121.4(5) . . ? C45 C47 H47 119.3 . . ? C48 C47 H47 119.3 . . ? C42 C48 C47 119.3(5) . . ? C42 C48 H48 120.3 . . ? C47 C48 H48 120.3 . . ? C50 C49 C54 120.0 . . ? C50 C49 H49 120.0 . . ? C54 C49 H49 120.0 . . ? C49 C50 C51 120.0 . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C52 C51 C50 120.0 . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? C54 C53 C52 120.0 . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C49 120.0 . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C50A C49A C54A 120.0 . . ? C50A C49A H49A 120.0 . . ? C54A C49A H49A 120.0 . . ? C49A C50A C51A 120.0 . . ? C49A C50A H50A 120.0 . . ? C51A C50A H50A 120.0 . . ? C52A C51A C50A 120.0 . . ? C52A C51A H51A 120.0 . . ? C50A C51A H51A 120.0 . . ? C53A C52A C51A 120.0 . . ? C53A C52A H52A 120.0 . . ? C51A C52A H52A 120.0 . . ? C54A C53A C52A 120.0 . . ? C54A C53A H53A 120.0 . . ? C52A C53A H53A 120.0 . . ? C53A C54A C49A 120.0 . . ? C53A C54A H54A 120.0 . . ? C49A C54A H54A 120.0 . . ? C14 N1 C13 107.0(5) . . ? C14 N1 C11 108.6(4) . . ? C13 N1 C11 110.3(4) . . ? C14 N1 Pd1 110.8(3) . . ? C13 N1 Pd1 115.3(3) . . ? C11 N1 Pd1 104.6(3) . . ? C35 N2 S1 119.1(3) . . ? C35 N2 H2A 120.4 . . ? S1 N2 H2A 120.4 . . ? C15 P1 C21 106.3(2) . . ? C15 P1 C27 105.3(2) . . ? C21 P1 C27 101.0(2) . . ? C15 P1 Pd1 111.91(16) . . ? C21 P1 Pd1 121.03(16) . . ? C27 P1 Pd1 109.77(15) . . ? O1 S1 O2 119.8(2) . . ? O1 S1 N2 108.6(2) . . ? O2 S1 N2 106.1(2) . . ? O1 S1 C42 107.7(2) . . ? O2 S1 C42 108.9(2) . . ? N2 S1 C42 104.8(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.53 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.746 _refine_diff_density_min -1.557 _refine_diff_density_rms 0.213