data_13S010 _audit_creation_date 2013-02-08 _audit_creation_method ; Olex2 1.2-beta (compiled Dec 5 2012 16:17:34, GUI svn.r4385) ; _publ_contact_author_address ; Department of inorganic Chemistry University of Wuerzburg Am Hubland 97074 Wuerzburg, Germany ; _publ_contact_author_email katharina.fucke@uni-wuerzburg.de _publ_contact_author_name 'Katharina Fucke' _publ_contact_author_phone '+49 931 31 89807' _chemical_formula_moiety 'C42 H31 Br F4 P2 Pd' _chemical_formula_sum 'C42 H31 Br F4 P2 Pd' _chemical_formula_weight 859.97 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Br -0.28346 2.55990 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' P 0.10434 0.09671 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Pd -0.98845 1.01473 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' _space_group_crystal_system 'orthorhombic' _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 5 -x,-y,-z 6 -x-1/2,y-1/2,z 7 x,-y-1/2,z-1/2 8 x-1/2,y,-z-1/2 _cell_length_a 12.1090(3) _cell_length_b 23.1668(6) _cell_length_c 25.8891(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7262.6(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9822 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.73 _cell_measurement_theta_min 2.36 _exptl_absorpt_coefficient_mu 1.750 _exptl_absorpt_correction_T_max 0.8587 _exptl_absorpt_correction_T_min 0.5643 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0777 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.6572. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.5729 _exptl_crystal_density_meas . _exptl_crystal_description plate _exptl_crystal_F_000 3433.0105 _exptl_crystal_preparation 'soaked in perfluoro polyether oil' _exptl_crystal_recrystallization_method 'from toluene' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _diffrn_reflns_av_R_equivalents 0.0777 _diffrn_reflns_av_unetI/netI 0.0456 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 117296 _diffrn_reflns_theta_full 26.0000 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 1.57 _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe X-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_source 'microfocus sealed X-ray tube' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 14 _reflns_limit_h_min 0 _reflns_limit_k_max 28 _reflns_limit_k_min 0 _reflns_limit_l_max 31 _reflns_limit_l_min 0 _reflns_number_gt 5335 _reflns_number_total 7128 _reflns_threshold_expression I>=2u(I) _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011) ; _computing_structure_solution ; olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011) ; _refine_diff_density_max 0.5411 _refine_diff_density_min -1.9273 _refine_diff_density_rms 0.1573 _refine_ls_d_res_high 0.8106 _refine_ls_d_res_low 12.9445 _refine_ls_goodness_of_fit_ref 1.0230 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 65 _refine_ls_number_parameters 460 _refine_ls_number_reflns 7128 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0363 _refine_ls_restrained_S_all 1.0230 _refine_ls_shift/su_max 0.0007 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+5.9331P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1199 _refine_special_details 'Tetrafluorophenyl moiety is disordered over two positions.' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: H53 of C53, H51 of C51, H50 of C50, H49 of C49, H48 of C48, H47 of C47, H45 of C45, H44 of C44, H43 of C43, H8 of C8, H18 of C18, H15 of C15, H14 of C14, H12 of C12, H20 of C20, H21 of C21, H22 of C22, H25 of C25, H27 of C27, H28 of C28, H30 of C30, H31 of C31, H32 of C32, H33 of C33, H34 of C34, H36 of C36, H37 of C37, H38 of C38, H39 of C39, H40 of C40, H41 of C41, H42 of C42 2. Others Sof(H44)=1-Sof(H51)=1-Sof(H51)=Sof(F2) 3.a Aromatic/amide H refined with riding coordinates: C8(H8), C12(H12), C14(H14), C15(H15), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53) ; _atom_sites_solution_primary iterative 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_refinement_flags_posn _atom_site_disorder_group Pd1 Pd 0.10254(2) 0.329406(11) 0.637987(10) 0.01018(10) Uani 1.000000 . . P3 P 0.07427(8) 0.23044(4) 0.63669(4) 0.0127(2) Uani 1.000000 . . P4 P 0.13345(8) 0.42859(4) 0.63739(4) 0.0125(2) Uani 1.000000 . . F5 F 0.2987(2) 0.29043(12) 0.81944(9) 0.0445(7) Uani 1.000000 . . F6 F 0.1278(3) 0.33269(14) 0.87579(10) 0.0539(9) Uani 1.000000 . . C7 C 0.1098(3) 0.32821(14) 0.71594(14) 0.0128(8) Uani 1.000000 . . C8 C 0.0440(3) 0.49523(14) 0.71885(14) 0.0175(8) Uani 1.000000 . . H8 H -0.0157(3) 0.50427(14) 0.69650(14) 0.0211(10) Uiso 1.000000 R . F9 F -0.0568(2) 0.37083(12) 0.82683(9) 0.0401(7) Uani 1.000000 . . C10 C 0.1215(4) 0.33038(19) 0.82354(16) 0.0332(11) Uani 1.000000 . . C11 C 0.0901(3) 0.19116(15) 0.69709(15) 0.0149(8) Uani 1.000000 . . C12 C -0.0820(3) 0.43876(16) 0.60396(14) 0.0177(8) Uani 1.000000 . . H12 H -0.0925(3) 0.40373(16) 0.62238(14) 0.0213(10) Uiso 1.000000 R . C13 C 0.2640(3) 0.45115(15) 0.60861(14) 0.0164(8) Uani 1.000000 . . C14 C 0.4646(4) 0.4851(2) 0.56640(17) 0.0352(11) Uani 1.000000 . . H14 H 0.5331(4) 0.4967(2) 0.55177(17) 0.0422(14) Uiso 1.000000 R . C15 C -0.0987(3) 0.15102(16) 0.62792(14) 0.0170(8) Uani 1.000000 . . H15 H -0.0572(3) 0.12783(16) 0.65112(14) 0.0204(10) Uiso 1.000000 R . C16 C 0.0222(3) 0.46421(15) 0.60247(13) 0.0136(8) Uani 1.000000 . . C17 C 0.1736(3) 0.19833(15) 0.59243(14) 0.0170(8) Uani 1.000000 . . C18 C 0.1789(3) 0.15521(16) 0.70774(16) 0.0226(9) Uani 1.000000 . . H18 H 0.2345(3) 0.14921(16) 0.68241(16) 0.0272(11) Uiso 1.000000 R . C20 C 0.0422(3) 0.51308(16) 0.76995(15) 0.0223(9) Uani 1.000000 . . H20 H -0.0196(3) 0.53413(16) 0.78254(15) 0.0268(10) Uiso 1.000000 R . C21 C 0.2841(4) 0.21334(18) 0.59595(17) 0.0288(10) Uani 1.000000 . . H21 H 0.3079(4) 0.23969(18) 0.62176(17) 0.0345(12) Uiso 1.000000 R . C22 C 0.1400(4) 0.16123(16) 0.55302(16) 0.0253(10) Uani 1.000000 . . H22 H 0.0641(4) 0.15165(16) 0.54941(16) 0.0303(11) Uiso 1.000000 R . C24 C 0.1345(3) 0.46382(15) 0.70038(14) 0.0162(8) Uani 1.000000 . . C25 C 0.2230(3) 0.45271(15) 0.73357(14) 0.0182(8) Uani 1.000000 . . H25 H 0.2858(3) 0.43224(15) 0.72130(14) 0.0218(10) Uiso 1.000000 R . C26 C -0.0596(3) 0.20583(14) 0.61410(13) 0.0134(8) Uani 1.000000 . . C27 C 0.1060(4) 0.13669(19) 0.79262(17) 0.0315(11) Uani 1.000000 . . H27 H 0.1113(4) 0.11798(19) 0.82518(17) 0.0378(13) Uiso 1.000000 R . C28 C -0.1545(4) 0.51495(17) 0.55096(15) 0.0252(10) Uani 1.000000 . . H28 H -0.2146(4) 0.53234(17) 0.53326(15) 0.0302(11) Uiso 1.000000 R . C29 C 0.2075(3) 0.30929(19) 0.79525(15) 0.0253(9) Uani 1.000000 . . C30 C 0.1277(3) 0.50083(16) 0.80236(15) 0.0215(9) Uani 1.000000 . . H30 H 0.1243(3) 0.51248(16) 0.83751(15) 0.0258(11) Uiso 1.000000 R . C31 C 0.0095(3) 0.19991(16) 0.73522(14) 0.0207(9) Uani 1.000000 . . H31 H -0.0515(3) 0.22471(16) 0.72875(14) 0.0249(10) Uiso 1.000000 R . C32 C 0.3227(3) 0.41424(17) 0.57671(14) 0.0226(9) Uani 1.000000 . . H32 H 0.2942(3) 0.37696(17) 0.56925(14) 0.0271(11) Uiso 1.000000 R . C33 C 0.4078(4) 0.5225(2) 0.59842(18) 0.0359(12) Uani 1.000000 . . H33 H 0.4373(4) 0.5595(2) 0.60601(18) 0.0431(14) Uiso 1.000000 R . C34 C 0.2195(3) 0.47152(16) 0.78436(15) 0.0217(9) Uani 1.000000 . . H34 H 0.2800(3) 0.46429(16) 0.80680(15) 0.0260(11) Uiso 1.000000 R . C36 C 0.2168(4) 0.13831(18) 0.51914(18) 0.0348(11) Uani 1.000000 . . H36 H 0.1934(4) 0.11252(18) 0.49279(18) 0.0418(13) Uiso 1.000000 R . C37 C -0.0519(4) 0.53998(17) 0.54906(15) 0.0264(10) Uani 1.000000 . . H37 H -0.0412(4) 0.57430(17) 0.52960(15) 0.0316(12) Uiso 1.000000 R . C38 C 0.0363(3) 0.51565(16) 0.57523(15) 0.0226(9) Uani 1.000000 . . H38 H 0.1064(3) 0.53400(16) 0.57465(15) 0.0271(11) Uiso 1.000000 R . C39 C -0.1970(3) 0.13040(16) 0.60814(15) 0.0221(9) Uani 1.000000 . . H39 H -0.2227(3) 0.09317(16) 0.61773(15) 0.0265(11) Uiso 1.000000 R . C40 C -0.1223(3) 0.23919(16) 0.58020(15) 0.0192(9) Uani 1.000000 . . H40 H -0.0975(3) 0.27653(16) 0.57044(15) 0.0230(10) Uiso 1.000000 R . C41 C 0.3252(4) 0.15239(17) 0.52329(17) 0.0315(11) Uani 1.000000 . . H41 H 0.3772(4) 0.13653(17) 0.49978(17) 0.0378(13) Uiso 1.000000 R . C42 C 0.3076(3) 0.50560(17) 0.61939(16) 0.0258(9) Uani 1.000000 . . H42 H 0.2683(3) 0.53130(17) 0.64127(16) 0.0310(11) Uiso 1.000000 R . C43 C -0.2205(3) 0.21795(17) 0.56082(16) 0.0262(10) Uani 1.000000 . . H43 H -0.2629(3) 0.24095(17) 0.53777(16) 0.0314(12) Uiso 1.000000 R . C44 C 0.2013(3) 0.30821(15) 0.74183(14) 0.0179(8) Uani 1.000000 . . H44 H 0.2617(3) 0.29327(15) 0.72261(14) 0.0214(10) Uiso 0.468596 R 1 C45 C 0.4227(4) 0.4314(2) 0.55559(17) 0.0339(11) Uani 1.000000 . . H45 H 0.4624(4) 0.4059(2) 0.53361(17) 0.0407(13) Uiso 1.000000 R . C46 C 0.0281(3) 0.34969(18) 0.79872(15) 0.0250(9) Uani 1.000000 . . C47 C -0.1708(3) 0.46437(17) 0.57861(15) 0.0218(9) Uani 1.000000 . . H47 H -0.2421(3) 0.44733(17) 0.58025(15) 0.0262(11) Uiso 1.000000 R . C48 C -0.2580(4) 0.16390(17) 0.57442(16) 0.0256(9) Uani 1.000000 . . H48 H -0.3255(4) 0.14971(17) 0.56067(16) 0.0307(11) Uiso 1.000000 R . C49 C 0.0194(4) 0.17190(17) 0.78270(16) 0.0280(10) Uani 1.000000 . . H49 H -0.0354(4) 0.17764(17) 0.80844(16) 0.0336(12) Uiso 1.000000 R . C50 C 0.1866(4) 0.12773(18) 0.75589(18) 0.0353(11) Uani 1.000000 . . H50 H 0.2473(4) 0.10301(18) 0.76317(18) 0.0424(14) Uiso 1.000000 R . C51 C 0.0229(3) 0.34921(15) 0.74560(14) 0.0171(8) Uani 1.000000 . . H51 H -0.0414(3) 0.36350(15) 0.72888(14) 0.0205(10) Uiso 0.531404 R 2 C53 C 0.3601(4) 0.1897(2) 0.56162(19) 0.0345(11) Uani 1.000000 . . H53 H 0.4362(4) 0.1993(2) 0.56451(19) 0.0415(13) Uiso 1.000000 R . Br1 Br 0.09496(3) 0.330912(16) 0.542394(16) 0.02442(13) Uani 1.000000 . . F1 F 0.2900(3) 0.28553(16) 0.71507(14) 0.0179(12) Uani 0.531404 . 2 F2 F -0.0692(3) 0.37121(18) 0.72189(16) 0.0147(13) Uani 0.468596 . 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.01264(17) 0.00733(15) 0.01056(16) 0.00155(10) -0.00011(11) 0.00102(11) P3 0.0143(5) 0.0085(4) 0.0154(5) 0.0025(4) 0.0004(4) 0.0012(4) P4 0.0149(5) 0.0086(4) 0.0141(5) 0.0013(4) -0.0013(4) 0.0013(4) F5 0.0365(16) 0.073(2) 0.0240(13) 0.0265(14) -0.0089(12) 0.0068(14) F6 0.060(2) 0.092(3) 0.0097(12) 0.0274(17) -0.0027(13) 0.0017(13) C7 0.014(2) 0.0080(17) 0.0161(19) 0.0004(14) -0.0009(15) 0.0010(14) C8 0.019(2) 0.0097(17) 0.024(2) 0.0022(15) -0.0030(17) -0.0005(16) F9 0.0367(16) 0.0641(18) 0.0194(13) 0.0208(14) 0.0083(11) -0.0052(12) C10 0.042(3) 0.045(3) 0.013(2) 0.011(2) 0.000(2) 0.004(2) C11 0.016(2) 0.0088(17) 0.020(2) -0.0030(14) -0.0049(15) 0.0067(16) C12 0.022(2) 0.0152(19) 0.0164(19) 0.0029(16) -0.0017(16) -0.0031(16) C13 0.019(2) 0.0161(19) 0.0142(18) 0.0001(15) -0.0046(16) 0.0067(16) C14 0.021(2) 0.056(3) 0.028(2) -0.014(2) 0.000(2) 0.019(2) C15 0.023(2) 0.0117(17) 0.017(2) 0.0039(15) 0.0030(16) 0.0021(16) C16 0.015(2) 0.0126(17) 0.0127(18) 0.0040(15) -0.0019(15) -0.0037(15) C17 0.017(2) 0.0123(18) 0.021(2) 0.0044(15) 0.0048(16) 0.0078(16) C18 0.021(2) 0.0159(19) 0.031(2) 0.0002(17) -0.0025(18) 0.0052(17) C20 0.023(2) 0.0197(19) 0.024(2) 0.0019(17) 0.0018(18) -0.0067(17) C21 0.024(2) 0.026(2) 0.036(3) 0.0029(18) 0.0035(19) 0.0012(19) C22 0.028(2) 0.020(2) 0.027(2) -0.0005(18) 0.0115(19) -0.0010(18) C24 0.019(2) 0.0101(18) 0.020(2) -0.0019(15) -0.0001(16) 0.0010(16) C25 0.020(2) 0.0138(18) 0.021(2) 0.0005(15) -0.0016(17) 0.0001(16) C26 0.018(2) 0.0118(17) 0.0110(18) 0.0011(15) 0.0026(15) -0.0031(15) C27 0.042(3) 0.031(2) 0.021(2) -0.012(2) -0.012(2) 0.008(2) C28 0.032(3) 0.027(2) 0.017(2) 0.0180(19) -0.0038(18) -0.0020(18) C29 0.022(2) 0.037(2) 0.018(2) 0.0094(19) -0.0060(17) 0.0050(18) C30 0.032(2) 0.015(2) 0.017(2) -0.0017(17) 0.0016(17) -0.0042(16) C31 0.029(2) 0.0149(19) 0.018(2) 0.0018(16) -0.0012(17) 0.0008(16) C32 0.021(2) 0.027(2) 0.020(2) -0.0013(17) 0.0007(17) 0.0027(17) C33 0.032(3) 0.033(3) 0.043(3) -0.018(2) -0.012(2) 0.018(2) C34 0.024(2) 0.020(2) 0.021(2) -0.0020(17) -0.0071(17) 0.0016(16) C36 0.041(3) 0.025(2) 0.038(3) 0.005(2) 0.019(2) -0.004(2) C37 0.032(3) 0.022(2) 0.025(2) 0.0139(19) 0.0028(19) 0.0093(18) C38 0.025(2) 0.0161(19) 0.027(2) 0.0069(17) 0.0036(18) 0.0028(17) C39 0.026(2) 0.017(2) 0.023(2) -0.0080(17) -0.0017(18) 0.0064(17) C40 0.025(2) 0.0112(19) 0.022(2) -0.0015(15) -0.0049(17) 0.0019(16) C41 0.043(3) 0.019(2) 0.033(3) 0.015(2) 0.016(2) 0.0075(19) C42 0.029(3) 0.018(2) 0.030(2) -0.0038(17) -0.0054(19) 0.0036(18) C43 0.027(2) 0.023(2) 0.028(2) -0.0023(17) -0.0120(18) 0.0100(18) C44 0.021(2) 0.0147(18) 0.018(2) 0.0049(16) 0.0009(16) 0.0015(16) C45 0.025(2) 0.052(3) 0.025(2) 0.001(2) 0.0050(19) 0.004(2) C46 0.025(2) 0.032(2) 0.018(2) 0.0093(19) 0.0044(18) -0.0019(18) C47 0.019(2) 0.025(2) 0.022(2) 0.0065(17) -0.0032(17) -0.0106(17) C48 0.024(2) 0.025(2) 0.029(2) -0.0084(17) -0.0070(19) 0.0040(18) C49 0.042(3) 0.024(2) 0.018(2) -0.009(2) -0.0027(19) 0.0031(17) C50 0.037(3) 0.024(2) 0.045(3) -0.001(2) -0.021(2) 0.016(2) C51 0.018(2) 0.0153(17) 0.0177(19) 0.0031(16) -0.0013(16) 0.0014(16) C53 0.018(2) 0.034(2) 0.051(3) 0.007(2) 0.011(2) 0.012(2) Br1 0.0312(3) 0.0219(2) 0.0202(2) 0.00174(17) -0.00065(17) 0.00158(17) F1 0.020(2) 0.017(2) 0.017(2) 0.0033(17) -0.0078(17) -0.0003(16) F2 0.012(2) 0.017(2) 0.015(2) 0.0074(18) 0.0063(18) 0.0008(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pd1 P3 2.3184(9) . Pd1 P4 2.3281(9) . Pd1 C7 2.020(4) . Pd1 Br1 2.4768(5) . P3 C11 1.819(4) . P3 C17 1.820(4) . P3 C26 1.815(4) . P4 C13 1.824(4) . P4 C16 1.820(4) . P4 C24 1.824(4) . F5 C29 1.343(4) . F6 C10 1.356(5) . C7 C44 1.375(5) . C7 C51 1.391(5) . C8 C20 1.386(5) . C8 C24 1.399(5) . F9 C46 1.352(4) . C10 C29 1.364(6) . C10 C46 1.376(6) . C11 C18 1.388(5) . C11 C31 1.403(5) . C12 C16 1.393(5) . C12 C47 1.393(5) . C13 C32 1.384(5) . C13 C42 1.395(5) . C14 C33 1.382(7) . C14 C45 1.373(6) . C15 C26 1.402(5) . C15 C39 1.381(5) . C16 C38 1.395(5) . C17 C21 1.385(6) . C17 C22 1.395(6) . C18 C50 1.403(6) . C20 C30 1.363(6) . C21 C53 1.392(6) . C22 C36 1.384(6) . C24 C25 1.398(5) . C25 C34 1.386(5) . C26 C40 1.394(5) . C27 C49 1.353(6) . C27 C50 1.378(7) . C28 C37 1.372(6) . C28 C47 1.387(6) . C29 C44 1.385(5) . C30 C34 1.383(5) . C31 C49 1.395(5) . C32 C45 1.388(6) . C33 C42 1.385(6) . C36 C41 1.356(6) . C37 C38 1.384(5) . C39 C48 1.382(5) . C40 C43 1.382(5) . C41 C53 1.383(7) . C43 C48 1.377(5) . C44 F1 1.382(5) . C46 C51 1.377(5) . C51 F2 1.371(6) . 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 P4 Pd1 P3 178.57(4) . . C7 Pd1 P3 90.42(10) . . C7 Pd1 P4 90.75(10) . . Br1 Pd1 P3 89.66(3) . . Br1 Pd1 P4 89.16(3) . . Br1 Pd1 C7 179.62(10) . . C11 P3 Pd1 117.82(12) . . C17 P3 Pd1 108.40(12) . . C17 P3 C11 105.49(17) . . C26 P3 Pd1 116.56(12) . . C26 P3 C11 102.35(16) . . C26 P3 C17 105.01(17) . . C13 P4 Pd1 115.14(12) . . C16 P4 Pd1 109.38(12) . . C16 P4 C13 107.97(16) . . C24 P4 Pd1 115.90(12) . . C24 P4 C13 103.37(17) . . C24 P4 C16 104.25(16) . . C44 C7 Pd1 121.8(3) . . C51 C7 Pd1 120.9(3) . . C51 C7 C44 117.3(3) . . C24 C8 C20 119.6(3) . . C29 C10 F6 120.5(4) . . C46 C10 F6 120.0(4) . . C46 C10 C29 119.6(4) . . C18 C11 P3 123.5(3) . . C31 C11 P3 117.3(3) . . C31 C11 C18 119.1(3) . . C47 C12 C16 120.4(4) . . C32 C13 P4 120.7(3) . . C42 C13 P4 120.3(3) . . C42 C13 C32 118.9(4) . . C45 C14 C33 120.4(4) . . C39 C15 C26 120.7(3) . . C12 C16 P4 117.7(3) . . C38 C16 P4 123.2(3) . . C38 C16 C12 119.1(3) . . C21 C17 P3 119.6(3) . . C22 C17 P3 121.3(3) . . C22 C17 C21 119.0(4) . . C50 C18 C11 120.0(4) . . C30 C20 C8 120.8(4) . . C53 C21 C17 119.9(4) . . C36 C22 C17 120.3(4) . . C8 C24 P4 122.2(3) . . C25 C24 P4 118.2(3) . . C25 C24 C8 119.1(3) . . C34 C25 C24 120.1(3) . . C15 C26 P3 120.3(3) . . C40 C26 P3 121.0(3) . . C40 C26 C15 118.6(3) . . C50 C27 C49 120.6(4) . . C47 C28 C37 120.3(4) . . C10 C29 F5 119.6(3) . . C44 C29 F5 120.3(4) . . C44 C29 C10 120.1(4) . . C34 C30 C20 120.4(4) . . C49 C31 C11 119.5(4) . . C45 C32 C13 120.4(4) . . C42 C33 C14 119.6(4) . . C30 C34 C25 120.0(4) . . C41 C36 C22 120.5(4) . . C38 C37 C28 120.6(4) . . C37 C38 C16 120.1(4) . . C48 C39 C15 120.0(4) . . C43 C40 C26 120.0(3) . . C53 C41 C36 120.2(4) . . C33 C42 C13 120.5(4) . . C48 C43 C40 121.0(4) . . C29 C44 C7 121.7(4) . . C32 C45 C14 120.1(4) . . C10 C46 F9 119.5(4) . . C51 C46 F9 120.4(4) . . C51 C46 C10 120.1(4) . . C28 C47 C12 119.5(4) . . C43 C48 C39 119.7(4) . . C31 C49 C27 121.0(4) . . C27 C50 C18 119.8(4) . . C46 C51 C7 121.3(4) . . C41 C53 C21 120.1(4) . .