# ic9701930.cif data_Complex 7 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C50 H40 Cl F10 N4 O4 P Pd2' _chemical_formula_weight 1230.08 _chemical_melting_point ? _chemical_compound_source ? 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' 'F' 'F' 0.0171 0.0103 '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' 'Cl' 'Cl' 0.1484 0.1585 '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 Monoclinic _symmetry_space_group_name_H-M P 21/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 16.214(3) _cell_length_b 10.311(2) _cell_length_c 28.380(6) _cell_angle_alpha 90.00 _cell_angle_beta 100.82(3) _cell_angle_gamma 90.00 _cell_volume 4660.3(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 247 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 25.1 _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.753 _exptl_crystal_density_method ? _exptl_crystal_F_000 2456 _exptl_absorpt_coefficient_mu 0.955 _exptl_absorpt_correction_type refdelf _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 'Enraf-Nonius FAST diffractometer' _diffrn_measurement_method 'MADNES (1991) scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18297 _diffrn_reflns_av_R_equivalents 0.0765 _diffrn_reflns_av_sigmaI/netI 0.1351 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.07 _reflns_number_total 7104 _reflns_number_observed 4782 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'MADNES (1991)' _computing_cell_refinement 'MADNES (1991)' _computing_data_reduction 'MADNES (1991)' _computing_structure_solution 'SHELXTL (Siemens, Sheldrick 1994)' _computing_structure_refinement 'SHELXTL (Siemens, Sheldrick 1994)' _computing_molecular_graphics 'SHELXTL (Siemens, Sheldrick 1994)' _computing_publication_material 'SHELXTL (Siemens, Sheldrick 1994)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0304P)^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 7104 _refine_ls_number_parameters 643 _refine_ls_number_restraints 38 _refine_ls_R_factor_all 0.0698 _refine_ls_R_factor_obs 0.0398 _refine_ls_wR_factor_all 0.0875 _refine_ls_wR_factor_obs 0.0829 _refine_ls_goodness_of_fit_all 0.846 _refine_ls_goodness_of_fit_obs 1.000 _refine_ls_restrained_S_all 0.848 _refine_ls_restrained_S_obs 1.001 _refine_ls_shift/esd_max -0.007 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pd1 Pd 0.84198(3) 1.39657(3) 0.686389(15) 0.02379(12) Uani 1 d . . Pd2 Pd 0.71699(3) 1.34771(4) 0.56576(2) 0.02738(13) Uani 1 d . . P1 P 0.85139(9) 1.34352(12) 0.60871(5) 0.0228(3) Uani 1 d . . N1 N 0.7220(3) 1.3212(4) 0.6900(2) 0.0303(11) Uani 1 d . . N2 N 0.8207(3) 1.4689(4) 0.7525(2) 0.0278(11) Uani 1 d . . N3 N 0.6765(3) 1.5162(4) 0.5972(2) 0.0335(12) Uani 1 d . . N4 N 0.5864(3) 1.3428(4) 0.5398(2) 0.0339(12) Uani 1 d . . F1 F 0.9245(2) 1.6699(2) 0.66270(12) 0.0423(9) Uani 1 d . . F2 F 1.0839(2) 1.7534(3) 0.68525(13) 0.0561(10) Uani 1 d . . F3 F 1.2059(2) 1.5971(3) 0.73316(14) 0.0614(11) Uani 1 d . . F4 F 1.1678(2) 1.3503(3) 0.75530(13) 0.0537(10) Uani 1 d . . F5 F 1.0096(2) 1.2628(3) 0.73138(11) 0.0411(9) Uani 1 d . . F6 F 0.7067(2) 1.0352(3) 0.58052(12) 0.0435(9) Uani 1 d . . F7 F 0.7533(2) 0.8394(3) 0.52984(12) 0.0458(9) Uani 1 d . . F8 F 0.8169(2) 0.8858(3) 0.45003(12) 0.0494(9) Uani 1 d . . F9 F 0.8295(2) 1.1349(3) 0.41952(12) 0.0508(9) Uani 1 d . . F10 F 0.7851(2) 1.3337(3) 0.47029(11) 0.0415(9) Uani 1 d . . C1 C 0.9606(3) 1.4608(5) 0.6959(2) 0.0242(13) Uani 1 d . . C2 C 0.9844(3) 1.5867(5) 0.6858(2) 0.0279(13) Uani 1 d . . C3 C 1.0649(4) 1.6309(5) 0.6971(2) 0.038(2) Uani 1 d . . C4 C 1.1273(4) 1.5528(6) 0.7208(2) 0.038(2) Uani 1 d . . C5 C 1.1078(4) 1.4288(5) 0.7314(2) 0.0335(14) Uani 1 d . . C6 C 1.0254(3) 1.3858(5) 0.7187(2) 0.0283(13) Uani 1 d . . C7 C 0.9037(3) 1.1866(4) 0.6087(2) 0.0231(12) Uani 1 d . . C8 C 0.8933(3) 1.0953(5) 0.6441(2) 0.0289(13) Uani 1 d . . H8A H 0.8665(3) 1.1195(5) 0.6690(2) 0.035 Uiso 1 calc R . C9 C 0.9228(4) 0.9698(5) 0.6421(2) 0.0340(15) Uani 1 d . . H9A H 0.9147(4) 0.9093(5) 0.6652(2) 0.041 Uiso 1 calc R . C10 C 0.9641(4) 0.9353(5) 0.6061(2) 0.041(2) Uani 1 d . . H10A H 0.9840(4) 0.8510(5) 0.6049(2) 0.049 Uiso 1 calc R . C11 C 0.9766(3) 1.0249(5) 0.5713(2) 0.0341(14) Uani 1 d . . H11A H 1.0050(3) 1.0009(5) 0.5471(2) 0.041 Uiso 1 calc R . C12 C 0.9465(3) 1.1494(5) 0.5732(2) 0.0246(12) Uani 1 d . . H12A H 0.9551(3) 1.2094(5) 0.5502(2) 0.030 Uiso 1 calc R . C13 C 0.9163(3) 1.4536(4) 0.5804(2) 0.0235(13) Uani 1 d . . C14 C 1.0034(3) 1.4509(5) 0.5912(2) 0.0287(13) Uani 1 d . . H14A H 1.0302(3) 1.3876(5) 0.6119(2) 0.034 Uiso 1 calc R . C15 C 1.0514(4) 1.5396(5) 0.5719(2) 0.0377(15) Uani 1 d . . H15A H 1.1097(4) 1.5358(5) 0.5795(2) 0.045 Uiso 1 calc R . C16 C 1.0122(4) 1.6342(5) 0.5412(2) 0.0349(15) Uani 1 d . . H16A H 1.0442(4) 1.6960(5) 0.5288(2) 0.042 Uiso 1 calc R . C17 C 0.9248(4) 1.6374(5) 0.5285(2) 0.042(2) Uani 1 d . . H17A H 0.8987(4) 1.6999(5) 0.5073(2) 0.050 Uiso 1 calc R . C18 C 0.8768(4) 1.5469(5) 0.5478(2) 0.0300(14) Uani 1 d . . H18A H 0.8185(4) 1.5482(5) 0.5390(2) 0.036 Uiso 1 calc R . C19 C 0.6794(4) 1.2309(5) 0.6608(2) 0.040(2) Uani 1 d . . H19A H 0.7038(4) 1.1969(5) 0.6363(2) 0.048 Uiso 1 calc R . C20 C 0.6014(4) 1.1871(7) 0.6655(3) 0.062(2) Uani 1 d . . H20A H 0.5741(4) 1.1230(7) 0.6454(3) 0.074 Uiso 1 calc R . C21 C 0.5652(5) 1.2406(8) 0.7007(3) 0.088(3) Uani 1 d . . H21A H 0.5111(5) 1.2166(8) 0.7035(3) 0.106 Uiso 1 calc R . C22 C 0.6079(4) 1.3288(7) 0.7317(3) 0.076(3) Uani 1 d . . H22A H 0.5837(4) 1.3628(7) 0.7563(3) 0.091 Uiso 1 calc R . C23 C 0.6883(4) 1.3682(5) 0.7265(2) 0.040(2) Uani 1 d . . C24 C 0.7420(4) 1.4526(5) 0.7603(2) 0.0348(14) Uani 1 d . . C25 C 0.7160(4) 1.5113(6) 0.7989(2) 0.048(2) Uani 1 d . . H25A H 0.6608(4) 1.5025(6) 0.8031(2) 0.058 Uiso 1 calc R . C26 C 0.7726(4) 1.5831(6) 0.8312(2) 0.049(2) Uani 1 d . . H26A H 0.7560(4) 1.6218(6) 0.8575(2) 0.059 Uiso 1 calc R . C27 C 0.8535(4) 1.5964(5) 0.8238(2) 0.0382(15) Uani 1 d . . H27A H 0.8928(4) 1.6436(5) 0.8452(2) 0.046 Uiso 1 calc R . C28 C 0.8753(4) 1.5378(5) 0.7839(2) 0.0317(14) Uani 1 d . . H28A H 0.9300(4) 1.5468(5) 0.7788(2) 0.038 Uiso 1 calc R . C29 C 0.7463(3) 1.1932(5) 0.5284(2) 0.0259(13) Uani 1 d . . C30 C 0.7381(3) 1.0659(5) 0.5411(2) 0.0296(14) Uani 1 d . . C31 C 0.7619(3) 0.9618(5) 0.5159(2) 0.0305(14) Uani 1 d . . C32 C 0.7931(3) 0.9853(5) 0.4749(2) 0.0332(15) Uani 1 d . . C33 C 0.8003(3) 1.1119(6) 0.4600(2) 0.0323(14) Uani 1 d . . C34 C 0.7760(3) 1.2116(5) 0.4869(2) 0.0319(14) Uani 1 d . . C35 C 0.7256(4) 1.6078(5) 0.6214(2) 0.0377(15) Uani 1 d . . H35A H 0.7836(4) 1.5994(5) 0.6247(2) 0.045 Uiso 1 calc R . C36 C 0.6936(4) 1.7153(6) 0.6418(2) 0.052(2) Uani 1 d . . H36A H 0.7288(4) 1.7789(6) 0.6578(2) 0.062 Uiso 1 calc R . C37 C 0.6096(5) 1.7230(6) 0.6374(3) 0.066(2) Uani 1 d . . H37A H 0.5863(5) 1.7905(6) 0.6523(3) 0.080 Uiso 1 calc R . C38 C 0.5570(4) 1.6318(6) 0.6110(3) 0.062(2) Uani 1 d . . H38A H 0.4990(4) 1.6405(6) 0.6069(3) 0.074 Uiso 1 calc R . C39 C 0.5919(4) 1.5280(5) 0.5908(2) 0.0369(15) Uani 1 d . . C40 C 0.5422(4) 1.4267(5) 0.5609(2) 0.039(2) Uani 1 d . . C41 C 0.4554(4) 1.4192(6) 0.5542(2) 0.059(2) Uani 1 d . . H41A H 0.4258(4) 1.4791(6) 0.5690(2) 0.070 Uiso 1 calc R . C42 C 0.4128(4) 1.3231(7) 0.5256(3) 0.063(2) Uani 1 d . . H42A H 0.3547(4) 1.3163(7) 0.5212(3) 0.076 Uiso 1 calc R . C43 C 0.4583(4) 1.2389(6) 0.5039(2) 0.055(2) Uani 1 d . . H43A H 0.4314(4) 1.1732(6) 0.4844(2) 0.066 Uiso 1 calc R . C44 C 0.5445(4) 1.2508(5) 0.5108(2) 0.041(2) Uani 1 d . . H44A H 0.5747(4) 1.1938(5) 0.4951(2) 0.049 Uiso 1 calc R . Cl1 Cl 0.5723(4) 1.0336(7) 0.3925(3) 0.036(2) Uani 0.50 d PDU . O1 O 0.5380(8) 1.0787(13) 0.3402(4) 0.039(3) Uani 0.50 d PDU . O2 O 0.6247(10) 0.9227(13) 0.4017(6) 0.070(4) Uani 0.50 d PDU . O3 O 0.5115(11) 1.0154(16) 0.4211(6) 0.053(4) Uani 0.50 d PDU . O4 O 0.6197(11) 1.1556(16) 0.4108(7) 0.062(5) Uani 0.50 d PDU . Cl2 Cl 0.5756(5) 1.0675(7) 0.3894(3) 0.036(2) Uiso 0.50 d PD . O3A O 0.5057(12) 1.0487(16) 0.4151(7) 0.041(5) Uiso 0.50 d PD . O1A O 0.5381(11) 1.0357(13) 0.3407(6) 0.042(5) Uiso 0.50 d PD . O4A O 0.6150(13) 1.1843(17) 0.4018(7) 0.058(6) Uiso 0.50 d PD . O2A O 0.6376(10) 0.9604(13) 0.3979(5) 0.037(4) Uiso 0.50 d PD . C101 C 1.2696(5) 1.4000(7) 0.6054(3) 0.066(2) Uiso 1 d . . C102 C 1.2665(8) 1.4258(11) 0.6399(5) 0.142(4) Uiso 1 d . . C103 C 1.3092(12) 1.5788(17) 0.6418(7) 0.238(8) Uiso 1 d . . C104 C 1.3635(29) 1.5836(40) 0.6885(16) 0.278(20) Uiso 0.50 d P . C105 C 1.4444(10) 1.5307(13) 0.6931(5) 0.179(6) Uiso 1 d . . C106 C 1.3770(9) 1.4218(14) 0.7264(5) 0.170(5) Uiso 1 d . . C107 C 1.3858(25) 1.3209(37) 0.7447(14) 0.256(18) Uiso 0.50 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 Pd1 0.0268(3) 0.0223(2) 0.0229(2) -0.0015(2) 0.0064(2) -0.0004(2) Pd2 0.0254(3) 0.0274(2) 0.0282(3) -0.0036(2) 0.0022(2) 0.0017(2) P1 0.0261(8) 0.0217(7) 0.0204(8) 0.0002(6) 0.0040(7) -0.0011(6) N1 0.032(3) 0.034(3) 0.025(3) -0.003(2) 0.006(2) -0.002(2) N2 0.032(3) 0.029(3) 0.022(3) -0.003(2) 0.006(2) -0.002(2) N3 0.027(3) 0.033(3) 0.037(3) -0.001(2) -0.003(2) 0.006(2) N4 0.028(3) 0.031(3) 0.042(3) -0.006(2) 0.005(3) 0.003(2) F1 0.044(2) 0.021(2) 0.056(2) 0.0048(14) -0.005(2) 0.0008(14) F2 0.061(3) 0.033(2) 0.069(3) 0.005(2) 0.001(2) -0.026(2) F3 0.038(2) 0.063(2) 0.075(3) -0.004(2) -0.011(2) -0.019(2) F4 0.033(2) 0.060(2) 0.061(3) 0.009(2) -0.009(2) 0.008(2) F5 0.040(2) 0.031(2) 0.052(2) 0.012(2) 0.008(2) 0.0037(14) F6 0.052(2) 0.039(2) 0.044(2) -0.005(2) 0.020(2) -0.010(2) F7 0.055(2) 0.034(2) 0.048(2) -0.003(2) 0.007(2) -0.003(2) F8 0.058(2) 0.047(2) 0.043(2) -0.016(2) 0.010(2) 0.013(2) F9 0.059(3) 0.062(2) 0.035(2) -0.007(2) 0.019(2) 0.004(2) F10 0.056(2) 0.036(2) 0.034(2) 0.0027(15) 0.010(2) 0.000(2) C1 0.031(3) 0.025(3) 0.018(3) -0.003(2) 0.010(3) 0.001(2) C2 0.035(4) 0.022(3) 0.026(3) -0.002(2) 0.005(3) 0.000(3) C3 0.052(4) 0.024(4) 0.034(4) -0.003(3) -0.001(3) -0.011(3) C4 0.027(4) 0.050(4) 0.036(4) -0.009(3) 0.002(3) -0.005(3) C5 0.029(4) 0.044(4) 0.026(4) 0.001(3) 0.000(3) 0.004(3) C6 0.040(4) 0.020(3) 0.026(3) 0.004(2) 0.009(3) 0.004(3) C7 0.021(3) 0.027(3) 0.021(3) -0.003(2) 0.002(3) -0.003(2) C8 0.036(4) 0.026(3) 0.027(3) 0.003(2) 0.010(3) -0.001(3) C9 0.051(4) 0.027(3) 0.025(4) 0.000(2) 0.011(3) 0.002(3) C10 0.052(4) 0.021(3) 0.046(4) -0.002(3) 0.002(3) 0.011(3) C11 0.030(4) 0.045(4) 0.025(4) -0.003(3) -0.002(3) 0.007(3) C12 0.026(3) 0.027(3) 0.021(3) -0.001(2) 0.003(3) 0.003(2) C13 0.028(3) 0.021(3) 0.021(3) -0.005(2) 0.005(3) 0.000(2) C14 0.034(4) 0.031(3) 0.024(3) 0.002(2) 0.011(3) -0.001(2) C15 0.033(4) 0.049(4) 0.033(4) -0.007(3) 0.012(3) -0.011(3) C16 0.049(4) 0.032(4) 0.026(4) -0.002(3) 0.016(3) -0.012(3) C17 0.076(5) 0.023(3) 0.031(4) 0.001(3) 0.023(4) 0.002(3) C18 0.039(4) 0.028(3) 0.022(3) -0.002(2) 0.005(3) 0.002(3) C19 0.048(4) 0.041(4) 0.032(4) -0.003(3) 0.010(3) -0.013(3) C20 0.053(5) 0.077(5) 0.057(5) -0.016(4) 0.012(4) -0.037(4) C21 0.054(6) 0.146(8) 0.074(6) -0.041(6) 0.035(5) -0.052(5) C22 0.052(5) 0.114(6) 0.073(6) -0.050(5) 0.041(5) -0.042(4) C23 0.030(4) 0.060(4) 0.032(4) -0.008(3) 0.011(3) -0.006(3) C24 0.034(4) 0.036(3) 0.039(4) -0.005(3) 0.017(3) 0.000(3) C25 0.044(4) 0.069(5) 0.037(4) -0.010(3) 0.021(4) -0.009(3) C26 0.062(5) 0.056(4) 0.034(4) -0.010(3) 0.019(4) 0.003(3) C27 0.054(4) 0.037(3) 0.024(4) -0.006(3) 0.009(3) -0.003(3) C28 0.038(4) 0.026(3) 0.032(4) 0.003(3) 0.009(3) 0.000(3) C29 0.022(3) 0.029(3) 0.025(4) -0.004(2) 0.002(3) -0.001(2) C30 0.022(3) 0.042(4) 0.024(4) -0.006(3) 0.002(3) -0.004(2) C31 0.033(4) 0.026(3) 0.030(4) -0.005(3) -0.001(3) -0.001(2) C32 0.029(4) 0.034(4) 0.033(4) -0.013(3) -0.004(3) 0.006(3) C33 0.026(3) 0.049(4) 0.020(3) -0.004(3) 0.001(3) 0.003(3) C34 0.028(3) 0.028(3) 0.035(4) -0.005(3) -0.005(3) 0.003(2) C35 0.039(4) 0.035(3) 0.036(4) -0.003(3) 0.000(3) 0.008(3) C36 0.049(5) 0.041(4) 0.060(5) -0.016(3) -0.001(4) 0.015(3) C37 0.072(6) 0.062(5) 0.060(5) -0.023(4) -0.002(5) 0.026(4) C38 0.046(4) 0.068(5) 0.068(5) -0.025(4) 0.002(4) 0.019(4) C39 0.038(4) 0.042(4) 0.028(4) -0.003(3) 0.000(3) 0.010(3) C40 0.033(4) 0.043(4) 0.036(4) -0.001(3) -0.001(3) 0.004(3) C41 0.033(4) 0.080(5) 0.063(5) -0.021(4) 0.008(4) 0.008(4) C42 0.028(4) 0.082(5) 0.080(6) -0.023(4) 0.010(4) 0.000(4) C43 0.038(4) 0.061(5) 0.062(5) -0.014(4) -0.003(4) -0.009(3) C44 0.036(4) 0.049(4) 0.037(4) 0.000(3) 0.007(3) -0.001(3) Cl1 0.028(3) 0.032(4) 0.049(3) -0.010(3) 0.004(2) -0.003(3) O1 0.038(6) 0.040(8) 0.035(6) -0.009(6) -0.005(4) 0.007(6) O2 0.052(8) 0.054(9) 0.108(10) 0.005(8) 0.028(7) 0.006(7) O3 0.055(8) 0.052(10) 0.064(9) 0.008(7) 0.038(6) 0.017(7) O4 0.043(6) 0.053(8) 0.081(9) -0.005(7) -0.014(6) -0.027(6) _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 2.004(5) . y Pd1 N2 2.108(4) . y Pd1 N1 2.115(4) . y Pd1 P1 2.3041(15) . y Pd2 C29 2.019(5) . y Pd2 N4 2.108(4) . y Pd2 N3 2.113(4) . y Pd2 P1 2.289(2) . y P1 C7 1.827(5) . y P1 C13 1.832(5) . y N1 C23 1.347(7) . ? N1 C19 1.348(7) . ? N2 C28 1.335(6) . ? N2 C24 1.346(7) . ? N3 C35 1.339(7) . ? N3 C39 1.355(7) . ? N4 C40 1.336(7) . ? N4 C44 1.351(7) . ? F1 C2 1.367(6) . ? F2 C3 1.357(6) . ? F3 C4 1.337(6) . ? F4 C5 1.345(6) . ? F5 C6 1.356(6) . ? F6 C30 1.349(6) . ? F7 C31 1.337(6) . ? F8 C32 1.342(6) . ? F9 C33 1.344(6) . ? F10 C34 1.362(6) . ? C1 C6 1.366(7) . ? C1 C2 1.399(7) . ? C2 C3 1.363(7) . ? C3 C4 1.367(8) . ? C4 C5 1.364(7) . ? C5 C6 1.390(7) . ? C7 C12 1.381(7) . ? C7 C8 1.409(7) . ? C8 C9 1.385(7) . ? C9 C10 1.369(8) . ? C10 C11 1.396(8) . ? C11 C12 1.378(7) . ? C13 C14 1.388(7) . ? C13 C18 1.405(7) . ? C14 C15 1.379(7) . ? C15 C16 1.381(7) . ? C16 C17 1.395(8) . ? C17 C18 1.391(7) . ? C19 C20 1.373(8) . ? C20 C21 1.366(9) . ? C21 C22 1.361(9) . ? C22 C23 1.401(8) . ? C23 C24 1.457(8) . ? C24 C25 1.384(8) . ? C25 C26 1.383(8) . ? C26 C27 1.373(8) . ? C27 C28 1.388(7) . ? C29 C34 1.367(7) . ? C29 C30 1.376(7) . ? C30 C31 1.385(7) . ? C31 C32 1.376(8) . ? C32 C33 1.383(7) . ? C33 C34 1.379(7) . ? C35 C36 1.395(7) . ? C36 C37 1.347(9) . ? C37 C38 1.390(9) . ? C38 C39 1.384(8) . ? C39 C40 1.484(8) . ? C40 C41 1.387(8) . ? C41 C42 1.382(9) . ? C42 C43 1.359(8) . ? C43 C44 1.380(8) . ? Cl1 O2A 1.28(2) . ? Cl1 O3A 1.37(2) . ? Cl1 O3 1.40(2) . ? Cl1 O2 1.42(2) . ? Cl1 O1A 1.47(2) . ? Cl1 O4 1.51(2) . ? Cl1 O1 1.554(14) . ? Cl1 O4A 1.70(2) . ? O1 Cl2 1.42(2) . ? O2 Cl2 1.70(2) . ? O3 Cl2 1.59(2) . ? O4 Cl2 1.24(2) . ? Cl2 O4A 1.38(2) . ? Cl2 O1A 1.44(2) . ? Cl2 O3A 1.47(2) . ? Cl2 O2A 1.48(2) . ? C101 C102 1.024(13) . ? C102 C103 1.72(2) . ? C103 C104 1.45(4) . ? C104 C105 1.40(4) . ? C104 C106 1.97(4) . ? C105 C106 1.93(2) . ? C106 C107 1.16(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 N2 94.4(2) . . y C1 Pd1 N1 169.4(2) . . y N2 Pd1 N1 77.4(2) . . y C1 Pd1 P1 88.48(15) . . y N2 Pd1 P1 170.93(12) . . y N1 Pd1 P1 100.72(13) . . y C29 Pd2 N4 96.7(2) . . y C29 Pd2 N3 173.0(2) . . y N4 Pd2 N3 78.2(2) . . y C29 Pd2 P1 88.33(15) . . y N4 Pd2 P1 168.32(13) . . y N3 Pd2 P1 97.53(13) . . y C7 P1 C13 104.1(2) . . y C7 P1 Pd2 114.4(2) . . y C13 P1 Pd2 108.8(2) . . y C7 P1 Pd1 108.9(2) . . y C13 P1 Pd1 114.7(2) . . y Pd2 P1 Pd1 106.11(6) . . y C23 N1 C19 119.1(5) . . ? C23 N1 Pd1 114.5(4) . . ? C19 N1 Pd1 126.4(4) . . ? C28 N2 C24 119.2(5) . . ? C28 N2 Pd1 125.6(4) . . ? C24 N2 Pd1 114.8(4) . . ? C35 N3 C39 119.7(5) . . ? C35 N3 Pd2 126.5(4) . . ? C39 N3 Pd2 113.9(4) . . ? C40 N4 C44 118.5(5) . . ? C40 N4 Pd2 114.5(4) . . ? C44 N4 Pd2 126.0(4) . . ? C6 C1 C2 113.9(5) . . ? C6 C1 Pd1 120.7(4) . . y C2 C1 Pd1 125.0(4) . . y C3 C2 F1 117.7(4) . . ? C3 C2 C1 123.4(5) . . ? F1 C2 C1 118.9(5) . . ? F2 C3 C2 120.3(5) . . ? F2 C3 C4 119.2(5) . . ? C2 C3 C4 120.4(5) . . ? F3 C4 C5 120.7(5) . . ? F3 C4 C3 120.6(5) . . ? C5 C4 C3 118.7(5) . . ? F4 C5 C4 120.0(5) . . ? F4 C5 C6 120.5(5) . . ? C4 C5 C6 119.5(5) . . ? F5 C6 C1 119.2(5) . . ? F5 C6 C5 116.7(5) . . ? C1 C6 C5 124.0(5) . . ? C12 C7 C8 118.6(4) . . ? C12 C7 P1 122.8(4) . . ? C8 C7 P1 118.4(4) . . ? C9 C8 C7 120.5(5) . . ? C10 C9 C8 119.6(5) . . ? C9 C10 C11 120.8(5) . . ? C12 C11 C10 119.3(5) . . ? C11 C12 C7 121.1(5) . . ? C14 C13 C18 118.6(5) . . ? C14 C13 P1 122.4(4) . . ? C18 C13 P1 119.0(4) . . ? C15 C14 C13 121.7(5) . . ? C14 C15 C16 119.5(6) . . ? C15 C16 C17 120.2(5) . . ? C18 C17 C16 120.0(5) . . ? C17 C18 C13 119.9(5) . . ? N1 C19 C20 122.8(6) . . ? C21 C20 C19 118.0(6) . . ? C22 C21 C20 120.5(7) . . ? C21 C22 C23 119.6(7) . . ? N1 C23 C22 119.9(5) . . ? N1 C23 C24 116.3(5) . . ? C22 C23 C24 123.7(6) . . ? N2 C24 C25 120.9(5) . . ? N2 C24 C23 115.8(5) . . ? C25 C24 C23 123.4(6) . . ? C24 C25 C26 119.8(6) . . ? C27 C26 C25 119.1(6) . . ? C26 C27 C28 118.6(6) . . ? N2 C28 C27 122.4(6) . . ? C34 C29 C30 115.2(5) . . ? C34 C29 Pd2 120.0(4) . . y C30 C29 Pd2 124.8(4) . . y F6 C30 C29 120.8(5) . . ? F6 C30 C31 115.6(5) . . ? C29 C30 C31 123.6(5) . . ? F7 C31 C32 119.5(5) . . ? F7 C31 C30 121.6(5) . . ? C32 C31 C30 118.9(5) . . ? F8 C32 C31 119.8(5) . . ? F8 C32 C33 120.8(5) . . ? C31 C32 C33 119.3(5) . . ? F9 C33 C34 121.6(5) . . ? F9 C33 C32 119.4(5) . . ? C34 C33 C32 119.0(6) . . ? F10 C34 C29 120.2(5) . . ? F10 C34 C33 116.0(5) . . ? C29 C34 C33 123.8(5) . . ? N3 C35 C36 122.8(6) . . ? C37 C36 C35 117.2(6) . . ? C36 C37 C38 121.1(6) . . ? C39 C38 C37 119.3(6) . . ? N3 C39 C38 119.7(5) . . ? N3 C39 C40 116.1(5) . . ? C38 C39 C40 124.1(6) . . ? N4 C40 C41 121.2(5) . . ? N4 C40 C39 115.7(5) . . ? C41 C40 C39 123.1(6) . . ? C40 C41 C42 120.3(6) . . ? C43 C42 C41 118.0(6) . . ? C42 C43 C44 120.0(6) . . ? N4 C44 C43 122.0(6) . . ? O2A Cl1 O3A 135.8(11) . . ? O2A Cl1 O3 120.3(11) . . ? O3A Cl1 O3 15.9(12) . . ? O2A Cl1 O2 18.9(10) . . ? O3A Cl1 O2 120.2(11) . . ? O3 Cl1 O2 104.3(10) . . ? O2A Cl1 O1A 106.0(10) . . ? O3A Cl1 O1A 106.6(11) . . ? O3 Cl1 O1A 113.9(11) . . ? O2 Cl1 O1A 107.3(10) . . ? O2A Cl1 O4 95.4(10) . . ? O3A Cl1 O4 98.0(11) . . ? O3 Cl1 O4 106.2(11) . . ? O2 Cl1 O4 111.0(10) . . ? O1A Cl1 O4 113.8(10) . . ? O2A Cl1 O1 115.4(10) . . ? O3A Cl1 O1 104.0(10) . . ? O3 Cl1 O1 115.3(10) . . ? O2 Cl1 O1 120.8(10) . . ? O1A Cl1 O1 16.6(8) . . ? O4 Cl1 O1 98.5(10) . . ? O2A Cl1 O4A 102.5(10) . . ? O3A Cl1 O4A 99.1(11) . . ? O3 Cl1 O4A 110.0(11) . . ? O2 Cl1 O4A 119.7(10) . . ? O1A Cl1 O4A 102.0(10) . . ? O4 Cl1 O4A 12.2(12) . . ? O1 Cl1 O4A 86.4(9) . . ? Cl2 O1 Cl1 13.2(5) . . ? Cl1 O2 Cl2 8.8(5) . . ? Cl1 O3 Cl2 12.1(5) . . ? Cl2 O4 Cl1 10.3(6) . . ? O4 Cl2 O4A 16.1(14) . . ? O4 Cl2 O1 121.6(12) . . ? O4A Cl2 O1 105.9(10) . . ? O4 Cl2 O1A 137.5(12) . . ? O4A Cl2 O1A 122.5(11) . . ? O1 Cl2 O1A 17.8(9) . . ? O4 Cl2 O3A 106.2(13) . . ? O4A Cl2 O3A 110.6(12) . . ? O1 Cl2 O3A 105.6(11) . . ? O1A Cl2 O3A 102.7(12) . . ? O4 Cl2 O2A 98.9(12) . . ? O4A Cl2 O2A 110.0(11) . . ? O1 Cl2 O2A 112.0(9) . . ? O1A Cl2 O2A 98.0(10) . . ? O3A Cl2 O2A 112.5(9) . . ? O4 Cl2 O3 110.3(13) . . ? O4A Cl2 O3 118.1(12) . . ? O1 Cl2 O3 112.2(10) . . ? O1A Cl2 O3 105.2(11) . . ? O3A Cl2 O3 13.8(11) . . ? O2A Cl2 O3 98.7(9) . . ? O4 Cl2 O2 109.8(12) . . ? O4A Cl2 O2 122.7(11) . . ? O1 Cl2 O2 111.9(10) . . ? O1A Cl2 O2 95.5(9) . . ? O3A Cl2 O2 99.0(9) . . ? O2A Cl2 O2 14.9(8) . . ? O3 Cl2 O2 85.3(9) . . ? Cl1 O3A Cl2 14.2(6) . . ? Cl2 O1A Cl1 14.4(5) . . ? Cl2 O4A Cl1 6.5(6) . . ? Cl1 O2A Cl2 12.9(5) . . ? C101 C102 C103 100.2(13) . . ? C104 C103 C102 103.4(22) . . ? C105 C104 C103 118.0(34) . . ? C105 C104 C106 67.4(20) . . ? C103 C104 C106 117.1(27) . . ? C104 C105 C106 70.5(19) . . ? C107 C106 C105 135.0(26) . . ? C107 C106 C104 173.6(29) . . ? C105 C106 C104 42.1(13) . . ? _refine_diff_density_max 0.788 _refine_diff_density_min -0.534 _refine_diff_density_rms 0.103