#------------------------------------------------------------------------------ #$Date: 2016-01-27 02:20:33 +0000 (Wed, 27 Jan 2016) $ #$Revision: 175111 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003201.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003201 loop_ _publ_author_name 'Cross, Ronald J.' 'Kennedy, Alan R.' 'Muir, Kenneth W.' _publ_section_title ; trans-Bromo(o-tolyl)bis(triphenylphosphine)palladium(II) from Crystals With and Without Stacking Faults ; _journal_coeditor_code HA1125 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 208 _journal_page_last 210 _journal_paper_doi 10.1107/S0108270194009042 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C43 H37 Br P2 Pd' _chemical_formula_weight 802.04 _chemical_melting_point 478 _chemical_name_systematic ; trans-bromo-ortho-tolyl-bis(triphenylphosphine)palladium(II) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _cell_angle_alpha 95.200(8) _cell_angle_beta 92.094(9) _cell_angle_gamma 105.191(8) _cell_formula_units_Z 2 _cell_length_a 11.061(1) _cell_length_b 12.171(1) _cell_length_c 14.334(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 22.5 _cell_measurement_theta_min 11.7 _cell_volume 1851.0(4) _computing_cell_refinement CAD4 _computing_data_collection 'CAD4 (Enraf-Nonius, 1992)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'CAMERON (Pierce & Watkin, 1994)' _computing_publication_material GX _computing_structure_refinement GX _computing_structure_solution 'GX (Mallinson & Muir, 1985)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator C _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 9777 _diffrn_reflns_theta_max 28.5 _diffrn_reflns_theta_min 2.3 _diffrn_standards_decay_% -0.8 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.68 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.439 _exptl_crystal_description needle _exptl_crystal_F_000 812 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.64 _refine_diff_density_min -1.08 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.7 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 4093 _refine_ls_R_factor_obs .051 _refine_ls_shift/esd_max 0.02 _refine_ls_shift/esd_mean 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.00023F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .054 _reflns_number_observed 4093 _reflns_number_total 9347 _reflns_observed_criterion I>3.0\s(I) _cod_database_code 2003201 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Pd(1) 0.0299(3) 0.0082(3) 0.0069(3) 0.0255(3) 0.0099(3) 0.0420(4) Br(1) 0.0597(7) 0.0251(6) 0.0305(7) 0.0644(7) 0.0334(7) 0.1265(10) P(1) 0.037(1) 0.009(1) 0.008(1) 0.030(1) 0.010(1) 0.040(1) P(2) 0.037(1) 0.010(1) 0.005(1) 0.030(1) 0.010(1) 0.039(1) C(1) 0.044(5) 0.012(4) 0.002(5) 0.039(5) 0.015(4) 0.058(6) C(2) 0.044(5) 0.010(4) 0.006(5) 0.038(5) 0.021(5) 0.088(8) C(3) 0.058(7) 0.021(5) 0.028(6) 0.060(6) 0.025(6) 0.107(9) C(4) 0.061(8) 0.028(7) 0.011(8) 0.088(9) 0.018(9) 0.143(13) C(5) 0.10(1) 0.01(1) -0.05(1) 0.08(1) 0.01(1) 0.11(1) C(6) 0.037(5) 0.006(4) -0.008(5) 0.053(6) 0.022(6) 0.110(9) C(7) 0.060(6) 0.020(5) 0.026(6) 0.058(6) 0.015(5) 0.090(8) C(11) 0.039(4) 0.016(4) 0.008(4) 0.040(4) 0.013(4) 0.038(5) C(12) 0.063(6) 0.016(5) -0.009(5) 0.055(6) 0.004(5) 0.061(6) C(13) 0.061(7) 0.008(6) -0.022(5) 0.104(9) 0.014(6) 0.053(6) C(14) 0.055(6) 0.046(7) 0.000(5) 0.119(10) 0.020(6) 0.053(6) C(15) 0.075(7) 0.058(6) 0.020(6) 0.087(8) 0.022(6) 0.064(7) C(16) 0.052(5) 0.028(4) 0.005(4) 0.061(6) 0.008(4) 0.049(5) C(21) 0.048(5) 0.014(4) 0.016(4) 0.026(4) 0.007(4) 0.048(5) C(22) 0.067(6) 0.023(4) 0.017(5) 0.046(5) 0.013(4) 0.053(6) C(23) 0.104(9) 0.034(6) 0.036(6) 0.064(6) 0.027(5) 0.058(6) C(24) 0.087(8) 0.023(6) 0.062(7) 0.053(6) 0.020(6) 0.084(8) C(25) 0.053(6) 0.015(4) 0.034(6) 0.046(5) 0.010(5) 0.104(8) C(26) 0.047(5) 0.014(4) 0.019(5) 0.046(5) 0.011(4) 0.070(6) C(31) 0.038(4) 0.012(3) 0.003(3) 0.036(4) 0.006(3) 0.035(4) C(32) 0.056(5) 0.014(4) 0.006(4) 0.035(4) 0.007(4) 0.044(5) C(33) 0.059(6) 0.009(4) -0.001(5) 0.044(5) 0.000(5) 0.067(6) C(34) 0.073(7) 0.024(5) -0.006(5) 0.066(6) -0.010(5) 0.040(5) C(35) 0.072(6) 0.021(5) 0.015(5) 0.067(6) 0.015(5) 0.053(6) C(36) 0.050(5) 0.008(4) 0.005(4) 0.046(5) 0.006(4) 0.040(5) C(41) 0.039(4) 0.013(3) 0.004(4) 0.033(4) 0.007(4) 0.043(5) C(42) 0.051(5) 0.009(4) 0.013(4) 0.041(5) 0.007(4) 0.048(5) C(43) 0.048(5) -0.004(4) 0.018(4) 0.054(5) 0.001(4) 0.059(6) C(44) 0.044(5) 0.004(5) -0.003(5) 0.065(6) -0.008(5) 0.071(7) C(45) 0.062(6) 0.017(6) -0.018(5) 0.086(7) 0.007(5) 0.051(6) C(46) 0.048(5) 0.004(4) 0.001(4) 0.059(6) 0.023(5) 0.057(6) C(51) 0.038(4) 0.012(3) 0.010(4) 0.038(4) 0.016(4) 0.038(5) C(52) 0.053(5) 0.013(4) 0.008(4) 0.042(5) 0.009(4) 0.058(6) C(53) 0.090(8) 0.042(6) 0.019(6) 0.060(6) 0.008(5) 0.057(6) C(54) 0.070(7) 0.046(6) 0.036(6) 0.072(7) 0.034(6) 0.077(7) C(55) 0.048(6) 0.030(5) 0.006(5) 0.067(6) 0.025(6) 0.088(8) C(56) 0.054(6) 0.019(4) -0.002(5) 0.048(5) 0.007(4) 0.061(6) C(61) 0.044(5) 0.016(4) 0.007(4) 0.045(5) 0.008(4) 0.030(4) C(62) 0.098(8) 0.046(5) 0.029(5) 0.058(6) 0.024(5) 0.060(6) C(63) 0.15(1) 0.07(1) 0.05(1) 0.09(1) 0.04(1) 0.06(1) C(64) 0.090(8) 0.060(7) 0.025(5) 0.119(9) 0.031(6) 0.042(6) C(65) 0.065(6) 0.031(5) 0.006(5) 0.079(7) -0.006(5) 0.046(6) C(66) 0.053(5) 0.015(4) 0.007(4) 0.043(5) 0.001(4) 0.050(6) 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 Pd(1) Pd -0.18522(6) 0.04221(5) 0.22486(5) 0.033 Uani Br(1) Br 0.04025(10) 0.06242(9) 0.18914(9) 0.084 Uani P(1) P -0.21766(18) -0.14797(16) 0.25299(14) 0.036 Uani P(2) P -0.15958(18) 0.23427(16) 0.20676(14) 0.036 Uani C(1) C -0.3696(7) 0.0188(6) 0.2313(6) 0.047 Uani C(2) C -0.4289(8) 0.0379(7) 0.3111(8) 0.058 Uani C(3) C -0.5628(10) 0.0231(8) 0.3081(9) 0.076 Uani C(4) C -0.6267(11) -0.0115(11) 0.2231(12) 0.099 Uani C(5) C -0.5717(13) -0.0353(10) 0.1434(10) 0.103 Uani C(6) C -0.4433(8) -0.0183(7) 0.1461(8) 0.068 Uani C(7) C -0.3594(9) 0.0752(8) 0.3996(7) 0.070 Uani C(11) C -0.0832(7) -0.1794(6) 0.3108(5) 0.039 Uani C(12) C -0.0028(9) -0.0962(7) 0.3719(6) 0.061 Uani C(13) C 0.0948(9) -0.1211(10) 0.4205(7) 0.076 Uani C(14) C 0.1151(9) -0.2243(11) 0.4097(7) 0.076 Uani C(15) C 0.0377(10) -0.3070(9) 0.3506(7) 0.073 Uani C(16) C -0.0622(8) -0.2871(7) 0.3003(6) 0.054 Uani C(21) C -0.3431(7) -0.2093(6) 0.3286(5) 0.041 Uani C(22) C -0.3164(8) -0.2211(7) 0.4207(6) 0.056 Uani C(23) C -0.4123(11) -0.2619(8) 0.4798(6) 0.076 Uani C(24) C -0.5330(11) -0.2888(8) 0.4457(8) 0.075 Uani C(25) C -0.5627(8) -0.2781(7) 0.3546(8) 0.069 Uani C(26) C -0.4661(8) -0.2365(7) 0.2952(6) 0.055 Uani C(31) C -0.2534(6) -0.2406(6) 0.1438(5) 0.037 Uani C(32) C -0.3214(7) -0.3556(6) 0.1399(6) 0.046 Uani C(33) C -0.3477(8) -0.4217(7) 0.0549(7) 0.059 Uani C(34) C -0.3115(9) -0.3759(8) -0.0261(6) 0.062 Uani C(35) C -0.2449(9) -0.2642(8) -0.0237(6) 0.065 Uani C(36) C -0.2160(7) -0.1963(7) 0.0611(6) 0.047 Uani C(41) C -0.0116(7) 0.3166(6) 0.2688(5) 0.039 Uani C(42) C 0.0822(8) 0.3902(6) 0.2274(6) 0.048 Uani C(43) C 0.1919(8) 0.4461(7) 0.2783(7) 0.057 Uani C(44) C 0.2088(8) 0.4347(8) 0.3708(7) 0.063 Uani C(45) C 0.1152(9) 0.3607(9) 0.4133(6) 0.069 Uani C(46) C 0.0059(8) 0.3005(7) 0.3618(6) 0.057 Uani C(51) C -0.2734(7) 0.3096(6) 0.2498(5) 0.038 Uani C(52) C -0.2425(8) 0.4007(7) 0.3207(6) 0.052 Uani C(53) C -0.3321(10) 0.4546(8) 0.3489(6) 0.069 Uani C(54) C -0.4509(9) 0.4197(9) 0.3100(7) 0.072 Uani C(55) C -0.4836(8) 0.3318(8) 0.2404(7) 0.068 Uani C(56) C -0.3955(8) 0.2766(7) 0.2100(6) 0.055 Uani C(61) C -0.1465(7) 0.2684(6) 0.0860(5) 0.040 Uani C(62) C -0.1637(9) 0.3702(7) 0.0603(6) 0.071 Uani C(63) C -0.1502(11) 0.3965(9) -0.0323(7) 0.097 Uani C(64) C -0.1239(10) 0.3191(10) -0.0987(6) 0.083 Uani C(65) C -0.1056(8) 0.2195(8) -0.0740(6) 0.064 Uani C(66) C -0.1173(7) 0.1939(7) 0.0189(6) 0.050 Uani H(3) H -0.60471 0.03586 0.36397 0.090 Uiso H(4) H -0.71512 -0.01773 0.21878 0.120 Uiso H(5) H -0.62203 -0.06411 0.08596 0.128 Uiso H(6) H -0.40337 -0.03023 0.08911 0.085 Uiso H(71) H -0.30099 0.03106 0.41050 0.083 Uiso H(72) H -0.41425 0.07043 0.45040 0.083 Uiso H(73) H -0.31430 0.15430 0.40023 0.083 Uiso H(12) H -0.01656 -0.02141 0.38089 0.073 Uiso H(13) H 0.15020 -0.06234 0.46296 0.094 Uiso H(14) H 0.18423 -0.23972 0.44368 0.093 Uiso H(15) H 0.05182 -0.38177 0.34371 0.087 Uiso H(16) H -0.11685 -0.34658 0.25796 0.070 Uiso H(22) H -0.23025 -0.20365 0.44384 0.069 Uiso H(23) H -0.39251 -0.26829 0.54451 0.090 Uiso H(24) H -0.59826 -0.31868 0.48618 0.089 Uiso H(25) H -0.64889 -0.29681 0.33137 0.086 Uiso H(26) H -0.48547 -0.22736 0.23101 0.068 Uiso H(32) H -0.34844 -0.38743 0.19690 0.058 Uiso H(33) H -0.39246 -0.50110 0.05221 0.074 Uiso H(34) H -0.33311 -0.42256 -0.08510 0.075 Uiso H(35) H -0.21825 -0.23318 -0.08106 0.080 Uiso H(36) H -0.16854 -0.11774 0.06324 0.059 Uiso H(42) H 0.07170 0.40078 0.16232 0.060 Uiso H(43) H 0.25751 0.49608 0.24819 0.071 Uiso H(44) H 0.28523 0.47585 0.40603 0.078 Uiso H(45) H 0.12548 0.35232 0.47886 0.081 Uiso H(46) H -0.05755 0.24655 0.39038 0.069 Uiso H(52) H -0.15868 0.42532 0.34928 0.068 Uiso H(53) H -0.31067 0.51808 0.39688 0.087 Uiso H(54) H -0.51327 0.45640 0.33146 0.082 Uiso H(55) H -0.56754 0.30879 0.21194 0.084 Uiso H(56) H -0.41906 0.21377 0.16150 0.071 Uiso H(62) H -0.18527 0.42242 0.10686 0.082 Uiso H(63) H -0.15751 0.46916 -0.04919 0.110 Uiso H(64) H -0.11916 0.33518 -0.16301 0.093 Uiso H(65) H -0.08681 0.16579 -0.12071 0.079 Uiso H(66) H -0.10285 0.12401 0.03681 0.061 Uiso loop_ _atom_type_symbol _atom_type_scat_source Pd 'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)' Br 'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)' B 'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)' C 'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)' H 'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 4 0 5 -6 3 -5 1 13 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br(1) Pd(1) P(1) . . . 92.90(10) yes Br(1) Pd(1) P(2) . . . 89.90(10) yes Br(1) Pd(1) C(1) . . . 170.9(3) yes P(1) Pd(1) P(2) . . . 175.90(10) yes P(1) Pd(1) C(1) . . . 87.2(3) yes P(2) Pd(1) C(1) . . . 90.6(3) yes Pd(1) P(1) C(11) . . . 114.1(3) yes Pd(1) P(1) C(21) . . . 118.6(3) yes Pd(1) P(1) C(31) . . . 110.5(3) yes C(11) P(1) C(21) . . . 101.3(4) yes C(11) P(1) C(31) . . . 106.4(4) yes C(21) P(1) C(31) . . . 104.8(4) yes Pd(1) P(2) C(41) . . . 108.4(3) yes Pd(1) P(2) C(51) . . . 121.2(3) yes Pd(1) P(2) C(61) . . . 114.3(3) yes C(41) P(2) C(51) . . . 103.5(4) yes C(41) P(2) C(61) . . . 105.3(4) yes C(51) P(2) C(61) . . . 102.6(4) yes Pd(1) C(1) C(2) . . . 125.0(7) yes Pd(1) C(1) C(6) . . . 116.6(7) yes C(2) C(1) C(6) . . . 118.4(9) yes C(1) C(2) C(3) . . . 121.1(10) no C(1) C(2) C(7) . . . 121.0(8) no C(3) C(2) C(7) . . . 117.9(10) no C(2) C(3) C(4) . . . 116.9(11) no C(3) C(4) C(5) . . . 123.5(12) no C(4) C(5) C(6) . . . 119.2(12) no C(1) C(6) C(5) . . . 120.8(11) no P(1) C(11) C(12) . . . 119.6(6) no P(1) C(11) C(16) . . . 122.3(7) no C(12) C(11) C(16) . . . 117.9(8) no C(11) C(12) C(13) . . . 120.1(9) no C(12) C(13) C(14) . . . 121.8(10) no C(13) C(14) C(15) . . . 119.2(9) no C(14) C(15) C(16) . . . 121.5(9) no C(11) C(16) C(15) . . . 119.4(9) no P(1) C(21) C(22) . . . 120.9(7) no P(1) C(21) C(26) . . . 120.1(6) no C(22) C(21) C(26) . . . 118.9(8) no C(21) C(22) C(23) . . . 121.0(9) no C(22) C(23) C(24) . . . 119.4(9) no C(23) C(24) C(25) . . . 121.1(9) no C(24) C(25) C(26) . . . 119.5(9) no C(21) C(26) C(25) . . . 120.1(9) no P(1) C(31) C(32) . . . 122.1(6) no P(1) C(31) C(36) . . . 119.4(6) no C(32) C(31) C(36) . . . 118.5(7) no C(31) C(32) C(33) . . . 119.7(8) no C(32) C(33) C(34) . . . 120.8(8) no C(33) C(34) C(35) . . . 120.2(8) no C(34) C(35) C(36) . . . 120.0(8) no C(31) C(36) C(35) . . . 120.7(8) no P(2) C(41) C(42) . . . 123.8(6) no P(2) C(41) C(46) . . . 117.1(6) no C(42) C(41) C(46) . . . 119.1(8) no C(41) C(42) C(43) . . . 120.0(8) no C(42) C(43) C(44) . . . 121.6(8) no C(43) C(44) C(45) . . . 118.9(9) no C(44) C(45) C(46) . . . 119.9(9) no C(41) C(46) C(45) . . . 120.3(8) no P(2) C(51) C(52) . . . 122.8(6) no P(2) C(51) C(56) . . . 119.3(7) no C(52) C(51) C(56) . . . 117.9(7) no C(51) C(52) C(53) . . . 119.9(8) no C(52) C(53) C(54) . . . 121.1(9) no C(53) C(54) C(55) . . . 120.4(9) no C(54) C(55) C(56) . . . 119.9(9) no C(51) C(56) C(55) . . . 120.9(9) no P(2) C(61) C(62) . . . 121.1(6) no P(2) C(61) C(66) . . . 120.3(6) no C(62) C(61) C(66) . . . 118.6(7) no C(61) C(62) C(63) . . . 120.5(8) no C(62) C(63) C(64) . . . 119.7(9) no C(63) C(64) C(65) . . . 120.2(8) no C(64) C(65) C(66) . . . 120.0(8) no C(61) C(66) C(65) . . . 120.9(8) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd(1) Br(1) . . 2.517(2) yes Pd(1) P(1) . . 2.322(2) yes Pd(1) P(2) . . 2.319(2) yes Pd(1) C(1) . . 1.991(8) yes P(1) C(11) . . 1.820(8) yes P(1) C(21) . . 1.836(8) yes P(1) C(31) . . 1.811(8) yes P(2) C(41) . . 1.829(8) yes P(2) C(51) . . 1.834(8) yes P(2) C(61) . . 1.818(7) yes C(1) C(2) . . 1.370(12) no C(1) C(6) . . 1.412(12) no C(2) C(3) . . 1.443(13) no C(2) C(7) . . 1.431(13) no C(3) C(4) . . 1.361(16) no C(4) C(5) . . 1.357(16) no C(5) C(6) . . 1.380(15) no C(11) C(12) . . 1.376(11) no C(11) C(16) . . 1.386(10) no C(12) C(13) . . 1.377(12) no C(13) C(14) . . 1.329(14) no C(14) C(15) . . 1.344(13) no C(15) C(16) . . 1.383(12) no C(21) C(22) . . 1.371(11) no C(21) C(26) . . 1.370(11) no C(22) C(23) . . 1.397(12) no C(23) C(24) . . 1.350(14) no C(24) C(25) . . 1.361(14) no C(25) C(26) . . 1.408(11) no C(31) C(32) . . 1.400(10) no C(31) C(36) . . 1.379(10) no C(32) C(33) . . 1.375(11) no C(33) C(34) . . 1.361(12) no C(34) C(35) . . 1.362(12) no C(35) C(36) . . 1.383(11) no C(41) C(42) . . 1.374(10) no C(41) C(46) . . 1.378(10) no C(42) C(43) . . 1.371(11) no C(43) C(44) . . 1.357(12) no C(44) C(45) . . 1.383(12) no C(45) C(46) . . 1.384(12) no C(51) C(52) . . 1.397(11) no C(51) C(56) . . 1.388(11) no C(52) C(53) . . 1.378(11) no C(53) C(54) . . 1.353(13) no C(54) C(55) . . 1.359(13) no C(55) C(56) . . 1.384(12) no C(61) C(62) . . 1.381(10) no C(61) C(66) . . 1.368(10) no C(62) C(63) . . 1.398(12) no C(63) C(64) . . 1.371(13) no C(64) C(65) . . 1.355(13) no C(65) C(66) . . 1.398(11) no 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Br(1) Pd(1) P(1) C(11) . . . . 36.5(3) no Br(1) Pd(1) P(1) C(21) . . . . 155.7(3) no Br(1) Pd(1) P(1) C(31) . . . . -83.3(3) no Br(1) Pd(1) P(2) C(41) . . . . -45.1(3) no Br(1) Pd(1) P(2) C(51) . . . . -164.3(3) no Br(1) Pd(1) P(2) C(61) . . . . 72.1(3) no Br(1) Pd(1) C(1) C(2) . . . . -178.(2) no Br(1) Pd(1) C(1) C(6) . . . . 0.6(11) no P(2) Pd(1) P(1) C(11) . . . . -95.6(11) no P(2) Pd(1) P(1) C(21) . . . . 23.6(11) no P(2) Pd(1) P(1) C(31) . . . . 144.6(12) no P(1) Pd(1) P(2) C(41) . . . . 87.1(11) no P(1) Pd(1) P(2) C(51) . . . . -32.2(11) no P(1) Pd(1) P(2) C(61) . . . . -155.8(12) no P(1) Pd(1) C(1) C(2) . . . . 91.1(8) no P(1) Pd(1) C(1) C(6) . . . . -90.1(7) no C(1) Pd(1) P(1) C(11) . . . . -152.6(4) yes C(1) Pd(1) P(1) C(21) . . . . -33.4(4) yes C(1) Pd(1) P(1) C(31) . . . . 87.6(4) yes P(2) Pd(1) C(1) C(2) . . . . -85.4(8) no P(2) Pd(1) C(1) C(6) . . . . 93.3(7) no C(1) Pd(1) P(2) C(41) . . . . 144.1(4) yes C(1) Pd(1) P(2) C(51) . . . . 24.8(4) yes C(1) Pd(1) P(2) C(61) . . . . -98.8(4) yes Pd(1) P(1) C(11) C(12) . . . . 31.0(6) no Pd(1) P(1) C(11) C(16) . . . . -153.2(8) no Pd(1) P(1) C(21) C(22) . . . . -100.5(7) no Pd(1) P(1) C(21) C(26) . . . . 74.8(7) no Pd(1) P(1) C(31) C(32) . . . . -155.4(7) no Pd(1) P(1) C(31) C(36) . . . . 22.7(6) no C(21) P(1) C(11) C(12) . . . . -97.6(7) no C(21) P(1) C(11) C(16) . . . . 78.2(7) no C(11) P(1) C(21) C(22) . . . . 25.2(7) no C(11) P(1) C(21) C(26) . . . . -159.5(8) no C(31) P(1) C(11) C(12) . . . . 153.1(8) no C(31) P(1) C(11) C(16) . . . . -31.1(7) no C(11) P(1) C(31) C(32) . . . . 80.2(7) no C(11) P(1) C(31) C(36) . . . . -101.6(7) no C(31) P(1) C(21) C(22) . . . . 135.6(8) no C(31) P(1) C(21) C(26) . . . . -49.0(7) no C(21) P(1) C(31) C(32) . . . . -26.5(7) no C(21) P(1) C(31) C(36) . . . . 151.6(7) no Pd(1) P(2) C(41) C(42) . . . . 125.0(7) no Pd(1) P(2) C(41) C(46) . . . . -53.3(6) no Pd(1) P(2) C(51) C(52) . . . . 116.1(7) no Pd(1) P(2) C(51) C(56) . . . . -64.6(6) no Pd(1) P(2) C(61) C(62) . . . . 162.9(8) no Pd(1) P(2) C(61) C(66) . . . . -18.1(6) no C(51) P(2) C(41) C(42) . . . . -105.1(7) no C(51) P(2) C(41) C(46) . . . . 76.5(7) no C(41) P(2) C(51) C(52) . . . . -5.5(7) no C(41) P(2) C(51) C(56) . . . . 173.7(7) no C(61) P(2) C(41) C(42) . . . . 2.2(7) no C(61) P(2) C(41) C(46) . . . . -176.1(7) no C(41) P(2) C(61) C(62) . . . . -78.2(7) no C(41) P(2) C(61) C(66) . . . . 100.8(7) no C(61) P(2) C(51) C(52) . . . . -114.9(7) no C(61) P(2) C(51) C(56) . . . . 64.3(7) no C(51) P(2) C(61) C(62) . . . . 29.8(7) no C(51) P(2) C(61) C(66) . . . . -151.2(7) no Pd(1) C(1) C(2) C(3) . . . . 177.3(13) no Pd(1) C(1) C(2) C(7) . . . . -1.4(7) no Pd(1) C(1) C(6) C(5) . . . . -179.1(13) no C(6) C(1) C(2) C(3) . . . . -1.4(9) no C(2) C(1) C(6) C(5) . . . . -0.3(10) no C(6) C(1) C(2) C(7) . . . . 179.8(14) no C(1) C(2) C(3) C(4) . . . . 0.6(11) no C(7) C(2) C(3) C(4) . . . . 179.4(15) no C(2) C(3) C(4) C(5) . . . . 2.0(12) no C(3) C(4) C(5) C(6) . . . . -3.7(12) no C(4) C(5) C(6) C(1) . . . . 2.7(11) no P(1) C(11) C(12) C(13) . . . . 176.0(12) no P(1) C(11) C(16) C(15) . . . . -176.2(12) no P(1) C(21) C(22) C(23) . . . . 176.4(12) no P(1) C(21) C(26) C(25) . . . . -176.8(11) no P(1) C(31) C(32) C(33) . . . . 179.0(11) no P(1) C(31) C(36) C(35) . . . . -178.2(11) no P(2) C(41) C(42) C(43) . . . . -178.0(11) no P(2) C(41) C(46) C(45) . . . . -179.4(11) no P(2) C(51) C(52) C(53) . . . . 179.2(12) no P(2) C(51) C(56) C(55) . . . . -179.8(11) no P(2) C(61) C(62) C(63) . . . . 178.4(12) no P(2) C(61) C(66) C(65) . . . . -179.3(11) no