#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105313.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2105313 loop_ _publ_author_name 'Hill, Tania N.' 'Roodt, Andreas' 'Steyl, Gideon' _publ_section_title ; Electronic influence of \b-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters ; _journal_coeditor_code EB5019 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 36 _journal_page_last 42 _journal_paper_doi 10.1107/S0108768112046733 _journal_volume 69 _journal_year 2013 _chemical_formula_moiety 'C13 H13 F6 O2 Pd, F6 P' _chemical_formula_structural '(Pd (C8 H12) (O2 F6 C5 H)) (P F6)' _chemical_formula_sum 'C13 H13 F12 O2 P Pd' _chemical_formula_weight 566.6 _chemical_name_systematic ; (hexafluoroacetylacetonato)(\h^4^-cyclo-octa-1,5-dienyl)palladium(II) hexafluorophosphate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 93.4150(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.5885(2) _cell_length_b 10.6304(2) _cell_length_c 19.4093(4) _cell_measurement_reflns_used 8161 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 32.60 _cell_measurement_theta_min 2.84 _cell_volume 1768.91(6) _computing_cell_refinement 'Bruker SAINT-Plus (Bruker, 2004)' _computing_data_collection 'Bruker APEX2 (Bruker, 2005)' _computing_data_reduction 'Bruker SAINT-Plus and XPREP (Bruker, 2004)' _computing_molecular_graphics 'DIAMOND 3.0c (Brandenburg & Putz, 2005)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 512 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II 4K Kappa CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 16999 _diffrn_reflns_theta_full 28 _diffrn_reflns_theta_max 28 _diffrn_reflns_theta_min 2.38 _exptl_absorpt_coefficient_mu 1.269 _exptl_absorpt_correction_T_max 0.9164 _exptl_absorpt_correction_T_min 0.6442 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.128 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.603 _refine_diff_density_min -0.647 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 295 _refine_ls_number_reflns 4248 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0288 _refine_ls_R_factor_gt 0.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.0623 _reflns_number_gt 3805 _reflns_number_total 4248 _reflns_threshold_expression >2\s(I) _iucr_refine_instructions_details ; TITL 10Ath3_0m in P2(1)/c CELL 0.71073 8.5885 10.6304 19.4093 90.000 93.415 90.000 ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O F P PD UNIT 52 52 8 48 4 4 MERG 2 OMIT -4.00 56.00 OMIT 0 1 2 OMIT 0 0 2 OMIT 0 1 1 SUMP 1.0 0.001 1.0 2 1.0 3 1.0 4 FREE F4B F6B FREE F5C F4C EADP F4 F4B F4C EADP F6 F6B F6C EQIV $1 x+1, y, z EQIV $2 x, -y+0.5, z-0.5 EQIV $3 -x, y-0.5, -z+0.5 EQIV $4 -x, -y, -z+1 EQIV $5 x, y-1, z EQIV $6 -x, -y+1, -z+1 HTAB C7 F06_$1 HTAB C1 F04_$1 HTAB C2 F4B_$2 HTAB C2 F4C_$2 HTAB C3 F6B_$2 HTAB C3 F2_$3 HTAB C8 F04_$3 HTAB C4 F6_$4 HTAB C5 F5C_$4 HTAB C6 F05_$4 HTAB C7 F3_$5 HTAB C10 F01_$6 HTAB C10 F3 FMAP 2 PLAN 10 SIZE 0.07 0.22 0.38 ACTA BOND $H CONF LIST 4 L.S. 16 TEMP -173.20 WGHT 0.024900 2.000000 FVAR 0.08232 0.75748 0.11535 0.12823 C1 1 0.415893 0.083979 0.292140 11.00000 0.02516 0.02154 = 0.01197 -0.00215 0.00672 -0.00316 AFIX 13 H1 2 0.494265 0.146517 0.277387 11.00000 -1.20000 AFIX 0 C2 1 0.263461 0.112871 0.270375 11.00000 0.02833 0.02543 = 0.00752 -0.00201 0.00290 -0.00015 AFIX 13 H2 2 0.252719 0.191743 0.242416 11.00000 -1.20000 AFIX 0 C3 1 0.130542 0.021920 0.257806 11.00000 0.02370 0.03307 = 0.01380 -0.00507 -0.00114 -0.00222 AFIX 23 H3A 2 0.135648 -0.014198 0.210980 11.00000 -1.20000 H3B 2 0.030908 0.068424 0.259191 11.00000 -1.20000 AFIX 0 C4 1 0.131183 -0.085567 0.310344 11.00000 0.02589 0.03104 = 0.01688 -0.00464 0.00446 -0.01026 AFIX 23 H4A 2 0.025264 -0.122301 0.310387 11.00000 -1.20000 H4B 2 0.203187 -0.152268 0.296256 11.00000 -1.20000 AFIX 0 C5 1 0.181097 -0.041952 0.382893 11.00000 0.02523 0.02098 = 0.01550 -0.00106 0.00537 -0.00880 AFIX 13 H5 2 0.098049 -0.049901 0.416619 11.00000 -1.20000 AFIX 0 C6 1 0.331502 -0.048416 0.412552 11.00000 0.03136 0.01470 = 0.01612 0.00250 0.00018 -0.00362 AFIX 13 H6 2 0.337119 -0.061062 0.463694 11.00000 -1.20000 AFIX 0 C7 1 0.475487 -0.090147 0.378135 11.00000 0.02619 0.01753 = 0.02754 0.00111 -0.00166 -0.00050 AFIX 23 H7A 2 0.481334 -0.183120 0.379704 11.00000 -1.20000 H7B 2 0.568482 -0.056825 0.404697 11.00000 -1.20000 AFIX 0 C8 1 0.480606 -0.047307 0.302923 11.00000 0.02238 0.02249 = 0.02520 -0.00530 0.00444 -0.00054 AFIX 23 H8A 2 0.589871 -0.049266 0.289335 11.00000 -1.20000 H8B 2 0.419422 -0.106691 0.272789 11.00000 -1.20000 AFIX 0 C9 1 0.292206 0.414907 0.401183 11.00000 0.01628 0.01922 = 0.01810 0.00010 -0.00038 -0.00154 C10 1 0.240799 0.406647 0.467164 11.00000 0.02327 0.01956 = 0.01946 -0.00426 0.00430 -0.00276 AFIX 43 H10 2 0.221575 0.482260 0.491325 11.00000 -1.20000 AFIX 0 C11 1 0.215944 0.292290 0.499784 11.00000 0.01701 0.02483 = 0.01315 -0.00202 0.00140 -0.00339 C12 1 0.319809 0.545961 0.371518 11.00000 0.03087 0.02050 = 0.02449 0.00018 0.00688 -0.00378 C13 1 0.158594 0.299344 0.572961 11.00000 0.02851 0.02563 = 0.01623 -0.00362 0.00398 -0.00540 O1 3 0.319483 0.328991 0.358319 11.00000 0.02395 0.01776 = 0.01375 0.00094 0.00320 0.00033 O2 3 0.234685 0.181728 0.478764 11.00000 0.02516 0.01978 = 0.01121 -0.00097 0.00100 -0.00214 F01 4 -0.196128 0.352766 0.429284 11.00000 0.06786 0.05889 = 0.10597 -0.05766 0.04478 -0.02805 F02 4 -0.107151 0.162753 0.460334 11.00000 0.03121 0.15921 = 0.04798 0.06162 -0.00682 -0.00647 F03 4 -0.031431 0.253596 0.362487 11.00000 0.02284 0.03822 = 0.03000 0.00371 0.00331 -0.00490 F04 4 -0.284696 0.274885 0.326423 11.00000 0.03084 0.08213 = 0.04330 0.04049 -0.01000 -0.01229 F05 4 -0.361135 0.187142 0.424734 11.00000 0.02276 0.04431 = 0.02673 0.00750 0.00327 -0.00281 F06 4 -0.192935 0.086140 0.358867 11.00000 0.06329 0.02980 = 0.10196 -0.01941 0.04023 -0.01286 P01 5 -0.196153 0.220920 0.393876 11.00000 0.01942 0.02305 = 0.01666 0.00115 -0.00080 -0.00174 PD1 6 0.288665 0.144660 0.380626 11.00000 0.02091 0.01564 = 0.00963 -0.00051 0.00091 -0.00119 F3 4 0.305870 0.637344 0.416783 11.00000 0.06847 0.01960 = 0.04249 -0.00626 0.02760 -0.00968 F1 4 0.461278 0.553286 0.347919 11.00000 0.04121 0.03234 = 0.05326 0.00520 0.02716 -0.00771 F2 4 0.219655 0.568616 0.318142 11.00000 0.06657 0.03345 = 0.05021 0.01997 -0.01981 -0.00214 PART 1 F4 4 0.268451 0.356367 0.614487 21.00000 0.03757 0.04864 = 0.01287 -0.00742 -0.00001 -0.01686 F5 4 0.030846 0.360314 0.575332 21.00000 0.02916 0.08088 = 0.02511 -0.00366 0.00824 0.02073 F6 4 0.145252 0.184549 0.599885 21.00000 0.07252 0.02581 = 0.02513 -0.00147 0.02931 -0.00950 PART 2 F4B 4 0.253672 0.295309 0.619774 31.00000 0.03757 0.04864 = 0.01287 -0.00742 -0.00001 -0.01686 F5B 4 -0.003529 0.280648 0.573074 31.00000 0.00506 0.04404 = 0.02224 -0.01253 0.00392 -0.00261 F6B 4 0.180079 0.410382 0.606671 31.00000 0.07252 0.02581 = 0.02513 -0.00147 0.02931 -0.00950 PART 3 F4C 4 0.218954 0.225087 0.617704 41.00000 0.03757 0.04864 = 0.01287 -0.00742 -0.00001 -0.01686 F5C 4 0.038820 0.219874 0.579828 41.00000 0.09252 0.01689 = 0.03999 -0.01717 0.05908 -0.02157 F6C 4 0.068341 0.412246 0.582258 41.00000 0.07252 0.02581 = 0.02513 -0.00147 0.02931 -0.00950 HKLF 4 REM 10Ath3_0m in P2(1)/c REM R1 = 0.0250 for 3805 Fo > 4sig(Fo) and 0.0288 for all 4248 data REM 295 parameters refined using 1 restraints END WGHT 0.0248 2.0053 REM Highest difference peak 0.603, deepest hole -0.647, 1-sigma level 0.085 Q1 1 -0.1430 0.2479 0.4620 11.00000 0.05 0.60 Q2 1 0.1016 -0.0067 0.4099 11.00000 0.05 0.58 Q3 1 -0.2341 0.1427 0.3313 11.00000 0.05 0.55 Q4 1 0.4033 0.6148 0.4315 11.00000 0.05 0.51 Q5 1 -0.1410 0.1163 0.4264 11.00000 0.05 0.48 Q6 1 0.3116 0.4798 0.3904 11.00000 0.05 0.45 Q7 1 0.5242 0.5616 0.3764 11.00000 0.05 0.45 Q8 1 0.4813 0.1572 0.3043 11.00000 0.05 0.43 Q9 1 0.3135 0.5800 0.3207 11.00000 0.05 0.43 Q10 1 -0.2706 0.3367 0.3545 11.00000 0.05 0.40 ; _cod_data_source_file eb5019.cif _cod_data_source_block 10ath3_0m _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2105313 _cod_database_fobs_code 2105313 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' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.4159(3) 0.0840(2) 0.29214(11) 0.0193(4) Uani d . 1 1 . . H H1 0.4943 0.1465 0.2774 0.023 Uiso calc R 1 1 . . C C2 0.2635(3) 0.1129(2) 0.27037(11) 0.0204(4) Uani d . 1 1 . . H H2 0.2527 0.1917 0.2424 0.024 Uiso calc R 1 1 . . C C3 0.1305(3) 0.0219(2) 0.25781(11) 0.0236(5) Uani d . 1 1 . . H H3A 0.1356 -0.0142 0.211 0.028 Uiso calc R 1 1 . . H H3B 0.0309 0.0684 0.2592 0.028 Uiso calc R 1 1 . . C C4 0.1312(3) -0.0856(2) 0.31034(12) 0.0245(5) Uani d . 1 1 . . H H4A 0.0253 -0.1223 0.3104 0.029 Uiso calc R 1 1 . . H H4B 0.2032 -0.1523 0.2963 0.029 Uiso calc R 1 1 . . C C5 0.1811(3) -0.0420(2) 0.38289(11) 0.0204(4) Uani d . 1 1 . . H H5 0.098 -0.0499 0.4166 0.024 Uiso calc R 1 1 . . C C6 0.3315(3) -0.0484(2) 0.41255(12) 0.0208(4) Uani d . 1 1 . . H H6 0.3371 -0.0611 0.4637 0.025 Uiso calc R 1 1 . . C C7 0.4755(3) -0.0901(2) 0.37814(13) 0.0239(5) Uani d . 1 1 . . H H7A 0.4813 -0.1831 0.3797 0.029 Uiso calc R 1 1 . . H H7B 0.5685 -0.0568 0.4047 0.029 Uiso calc R 1 1 . . C C8 0.4806(3) -0.0473(2) 0.30292(12) 0.0232(5) Uani d . 1 1 . . H H8A 0.5899 -0.0493 0.2893 0.028 Uiso calc R 1 1 . . H H8B 0.4194 -0.1067 0.2728 0.028 Uiso calc R 1 1 . . C C9 0.2922(2) 0.4149(2) 0.40118(11) 0.0179(4) Uani d . 1 1 . . C C10 0.2408(3) 0.4066(2) 0.46716(12) 0.0206(4) Uani d . 1 1 . . H H10 0.2216 0.4823 0.4913 0.025 Uiso calc R 1 1 . . C C11 0.2159(2) 0.2923(2) 0.49978(11) 0.0183(4) Uani d . 1 1 A . C C12 0.3198(3) 0.5460(2) 0.37152(13) 0.0251(5) Uani d . 1 1 . . C C13 0.1586(3) 0.2993(2) 0.57296(12) 0.0234(5) Uani d . 1 1 . . O O1 0.31948(18) 0.32899(14) 0.35832(8) 0.0184(3) Uani d . 1 1 . . O O2 0.23469(18) 0.18173(15) 0.47876(8) 0.0187(3) Uani d . 1 1 . . F F01 -0.1961(3) 0.3528(2) 0.42928(14) 0.0760(8) Uani d . 1 1 . . F F02 -0.1072(2) 0.1628(3) 0.46033(11) 0.0798(9) Uani d . 1 1 . . F F03 -0.03143(16) 0.25360(14) 0.36249(8) 0.0303(3) Uani d . 1 1 . . F F04 -0.28470(19) 0.2749(2) 0.32642(9) 0.0526(5) Uani d . 1 1 . . F F05 -0.36114(16) 0.18714(16) 0.42473(8) 0.0312(3) Uani d . 1 1 . . F F06 -0.1929(2) 0.08614(17) 0.35887(13) 0.0636(6) Uani d . 1 1 . . P P01 -0.19615(7) 0.22092(6) 0.39388(3) 0.01978(12) Uani d . 1 1 . . Pd Pd1 0.288665(19) 0.144660(15) 0.380626(8) 0.01539(6) Uani d . 1 1 A . F F3 0.3059(2) 0.63734(14) 0.41678(9) 0.0426(4) Uani d . 1 1 . . F F1 0.46128(19) 0.55329(15) 0.34792(9) 0.0413(4) Uani d . 1 1 . . F F2 0.2197(2) 0.56862(16) 0.31814(10) 0.0510(5) Uani d . 1 1 . . F F4 0.2685(3) 0.3564(3) 0.61449(10) 0.0331(7) Uani d P 0.757(6) 1 A 1 F F5 0.0308(3) 0.3603(5) 0.57533(13) 0.0448(10) Uani d P 0.757(6) 1 A 1 F F6 0.1453(5) 0.1845(2) 0.59988(13) 0.0401(8) Uani d P 0.757(6) 1 A 1 F F4B 0.254(2) 0.295(2) 0.6198(7) 0.0331(7) Uani d P 0.115(4) 1 A 2 F F5B -0.0035(16) 0.281(3) 0.5731(8) 0.024(4) Uani d P 0.115(4) 1 A 2 F F6B 0.180(3) 0.4104(14) 0.6067(8) 0.0401(8) Uani d P 0.115(4) 1 A 2 F F4C 0.2190(17) 0.2251(19) 0.6177(6) 0.0331(7) Uani d P 0.128(4) 1 A 3 F F5C 0.039(4) 0.2199(18) 0.5798(11) 0.048(7) Uani d P 0.128(4) 1 A 3 F F6C 0.068(3) 0.4122(15) 0.5823(10) 0.0401(8) Uani d P 0.128(4) 1 A 3 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 C1 0.0252(11) 0.0215(11) 0.0120(10) -0.0032(9) 0.0067(8) -0.0021(8) C2 0.0283(11) 0.0254(11) 0.0075(9) -0.0001(9) 0.0029(8) -0.0020(8) C3 0.0237(11) 0.0331(13) 0.0138(10) -0.0022(9) -0.0011(9) -0.0051(9) C4 0.0259(11) 0.0310(13) 0.0169(11) -0.0103(10) 0.0045(9) -0.0046(9) C5 0.0252(11) 0.0210(11) 0.0155(10) -0.0088(9) 0.0054(8) -0.0011(8) C6 0.0314(12) 0.0147(10) 0.0161(10) -0.0036(9) 0.0002(9) 0.0025(8) C7 0.0262(11) 0.0175(11) 0.0275(12) -0.0005(9) -0.0017(9) 0.0011(9) C8 0.0224(11) 0.0225(11) 0.0252(12) -0.0005(9) 0.0044(9) -0.0053(9) C9 0.0163(10) 0.0192(10) 0.0181(10) -0.0015(8) -0.0004(8) 0.0001(8) C10 0.0233(11) 0.0196(11) 0.0195(11) -0.0028(8) 0.0043(9) -0.0043(9) C11 0.0170(10) 0.0248(11) 0.0131(10) -0.0034(8) 0.0014(8) -0.0020(8) C12 0.0309(12) 0.0205(11) 0.0245(12) -0.0038(9) 0.0069(10) 0.0002(9) C13 0.0285(12) 0.0256(12) 0.0162(11) -0.0054(9) 0.0040(9) -0.0036(9) O1 0.0239(8) 0.0178(7) 0.0138(7) 0.0003(6) 0.0032(6) 0.0009(6) O2 0.0252(8) 0.0198(7) 0.0112(7) -0.0021(6) 0.0010(6) -0.0010(6) F01 0.0679(14) 0.0589(14) 0.106(2) -0.0280(11) 0.0448(13) -0.0577(13) F02 0.0312(10) 0.159(3) 0.0480(12) -0.0065(12) -0.0068(9) 0.0616(14) F03 0.0228(7) 0.0382(8) 0.0300(8) -0.0049(6) 0.0033(6) 0.0037(7) F04 0.0308(9) 0.0821(14) 0.0433(10) -0.0123(9) -0.0100(7) 0.0405(10) F05 0.0228(7) 0.0443(9) 0.0267(8) -0.0028(6) 0.0033(6) 0.0075(7) F06 0.0633(13) 0.0298(9) 0.1020(17) -0.0129(9) 0.0402(12) -0.0194(10) P01 0.0194(3) 0.0231(3) 0.0167(3) -0.0017(2) -0.0008(2) 0.0011(2) Pd1 0.02091(9) 0.01564(9) 0.00963(9) -0.00119(6) 0.00091(6) -0.00051(6) F3 0.0685(12) 0.0196(8) 0.0425(10) -0.0097(7) 0.0276(9) -0.0063(7) F1 0.0412(9) 0.0323(9) 0.0533(11) -0.0077(7) 0.0272(8) 0.0052(8) F2 0.0666(12) 0.0335(9) 0.0502(11) -0.0021(8) -0.0198(9) 0.0200(8) F4 0.0376(12) 0.0486(18) 0.0129(9) -0.0169(12) 0.0000(7) -0.0074(10) F5 0.0292(17) 0.081(3) 0.0251(13) 0.0207(19) 0.0082(11) -0.0037(18) F6 0.073(2) 0.0258(12) 0.0251(12) -0.0095(15) 0.0293(14) -0.0015(10) F4B 0.0376(12) 0.0486(18) 0.0129(9) -0.0169(12) 0.0000(7) -0.0074(10) F5B 0.005(6) 0.044(12) 0.022(7) -0.003(7) 0.004(4) -0.013(9) F6B 0.073(2) 0.0258(12) 0.0251(12) -0.0095(15) 0.0293(14) -0.0015(10) F4C 0.0376(12) 0.0486(18) 0.0129(9) -0.0169(12) 0.0000(7) -0.0074(10) F5C 0.093(18) 0.017(9) 0.040(11) -0.022(9) 0.059(12) -0.017(8) F6C 0.073(2) 0.0258(12) 0.0251(12) -0.0095(15) 0.0293(14) -0.0015(10) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C8 125.4(2) C2 C1 Pd1 70.55(12) C8 C1 Pd1 111.12(15) C2 C1 H1 113.9 C8 C1 H1 113.9 Pd1 C1 H1 113.9 C1 C2 C3 126.9(2) C1 C2 Pd1 72.32(12) C3 C2 Pd1 106.91(14) C1 C2 H2 114 C3 C2 H2 114 Pd1 C2 H2 114 C2 C3 C4 113.51(18) C2 C3 H3A 108.9 C4 C3 H3A 108.9 C2 C3 H3B 108.9 C4 C3 H3B 108.9 H3A C3 H3B 107.7 C5 C4 C3 112.27(19) C5 C4 H4A 109.1 C3 C4 H4A 109.1 C5 C4 H4B 109.1 C3 C4 H4B 109.1 H4A C4 H4B 107.9 C6 C5 C4 125.1(2) C6 C5 Pd1 70.67(12) C4 C5 Pd1 110.72(15) C6 C5 H5 114.1 C4 C5 H5 114.1 Pd1 C5 H5 114.1 C5 C6 C7 126.9(2) C5 C6 Pd1 72.30(13) C7 C6 Pd1 106.36(14) C5 C6 H6 114.1 C7 C6 H6 114.1 Pd1 C6 H6 114.1 C6 C7 C8 113.94(19) C6 C7 H7A 108.8 C8 C7 H7A 108.8 C6 C7 H7B 108.8 C8 C7 H7B 108.8 H7A C7 H7B 107.7 C1 C8 C7 112.02(19) C1 C8 H8A 109.2 C7 C8 H8A 109.2 C1 C8 H8B 109.2 C7 C8 H8B 109.2 H8A C8 H8B 107.9 O1 C9 C10 130.1(2) O1 C9 C12 111.73(19) C10 C9 C12 118.1(2) C9 C10 C11 122.9(2) C9 C10 H10 118.6 C11 C10 H10 118.6 O2 C11 C10 129.9(2) O2 C11 C13 113.63(19) C10 C11 C13 116.4(2) F3 C12 F1 107.9(2) F3 C12 F2 107.8(2) F1 C12 F2 106.5(2) F3 C12 C9 113.4(2) F1 C12 C9 110.4(2) F2 C12 C9 110.52(19) F4B C13 F4C 38.2(10) F4B C13 F5 123.0(9) F4C C13 F5 127.7(6) F4B C13 F6 74.8(12) F4C C13 F6 36.9(8) F5 C13 F6 110.8(3) F4B C13 F5C 113.4(15) F4C C13 F5C 79.9(15) F5 C13 F5C 69.6(13) F6 C13 F5C 45.8(14) F4B C13 F4 29.8(12) F4C C13 F4 68.0(9) F5 C13 F4 108.8(3) F6 C13 F4 104.5(2) F5C C13 F4 137.4(10) F4B C13 F6B 66.1(14) F4C C13 F6B 100.0(11) F5 C13 F6B 68.5(11) F6 C13 F6B 128.2(7) F5C C13 F6B 125.6(10) F4 C13 F6B 41.4(11) F4B C13 F5B 129.1(11) F4C C13 F5B 106.1(11) F5 C13 F5B 38.7(11) F6 C13 F5B 76.2(11) F5C C13 F5B 31.5(11) F4 C13 F5B 136.1(8) F6B C13 F5B 103.2(12) F4B C13 F6C 106.5(13) F4C C13 F6C 129.4(10) F5 C13 F6C 26.7(9) F6 C13 F6C 130.6(7) F5C C13 F6C 95.2(13) F4 C13 F6C 85.0(10) F6B C13 F6C 43.6(10) F5B C13 F6C 65.1(12) F4B C13 C11 117.6(8) F4C C13 C11 117.8(6) F5 C13 C11 112.5(2) F6 C13 C11 111.0(2) F5C C13 C11 110.6(7) F4 C13 C11 108.9(2) F6B C13 C11 116.6(6) F5B C13 C11 111.6(6) F6C C13 C11 111.1(7) C9 O1 Pd1 121.67(14) C11 O2 Pd1 121.85(14) F01 P01 F04 91.50(15) F01 P01 F02 90.26(16) F04 P01 F02 178.23(15) F01 P01 F06 178.78(15) F04 P01 F06 89.59(13) F02 P01 F06 88.65(15) F01 P01 F03 89.76(10) F04 P01 F03 89.91(8) F02 P01 F03 90.00(9) F06 P01 F03 89.69(9) F01 P01 F05 90.77(10) F04 P01 F05 89.91(8) F02 P01 F05 90.16(9) F06 P01 F05 89.78(10) F03 P01 F05 179.44(9) O2 Pd1 O1 93.03(6) O2 Pd1 C2 160.90(8) O1 Pd1 C2 86.93(8) O2 Pd1 C6 87.70(8) O1 Pd1 C6 162.45(8) C2 Pd1 C6 98.05(9) O2 Pd1 C1 161.58(7) O1 Pd1 C1 92.27(7) C2 Pd1 C1 37.14(8) C6 Pd1 C1 82.01(9) O2 Pd1 C5 92.11(7) O1 Pd1 C5 160.11(8) C2 Pd1 C5 82.01(8) C6 Pd1 C5 37.03(8) C1 Pd1 C5 88.84(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.386(3) C1 C8 1.512(3) C1 Pd1 2.187(2) C1 H1 1 C2 C3 1.505(3) C2 Pd1 2.164(2) C2 H2 1 C3 C4 1.531(3) C3 H3A 0.99 C3 H3B 0.99 C4 C5 1.520(3) C4 H4A 0.99 C4 H4B 0.99 C5 C6 1.384(3) C5 Pd1 2.190(2) C5 H5 1 C6 C7 1.507(3) C6 Pd1 2.169(2) C6 H6 1 C7 C8 1.532(3) C7 H7A 0.99 C7 H7B 0.99 C8 H8A 0.99 C8 H8B 0.99 C9 O1 1.267(3) C9 C10 1.382(3) C9 C12 1.531(3) C10 C11 1.393(3) C10 H10 0.95 C11 O2 1.258(3) C11 C13 1.533(3) C12 F3 1.320(3) C12 F1 1.326(3) C12 F2 1.329(3) C13 F4B 1.186(16) C13 F4C 1.262(14) C13 F5 1.277(4) C13 F6 1.335(4) C13 F5C 1.344(18) C13 F4 1.348(3) C13 F6B 1.357(15) C13 F5B 1.407(14) C13 F6C 1.45(2) O1 Pd1 2.0275(15) O2 Pd1 2.0257(15) F01 P01 1.5610(19) F02 P01 1.5852(18) F03 P01 1.6112(15) F04 P01 1.5820(16) F05 P01 1.6114(15) F06 P01 1.5867(19) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C7 H7B F06 1_655 0.99 2.74 3.448(3) 128.7 C1 H1 F04 1_655 1 2.48 3.312(3) 140.2 C2 H2 F4B 4_565 1 2.38 3.078(16) 125.8 C2 H2 F4C 4_565 1 2.58 3.429(15) 143 C3 H3A F6B 4_565 0.99 2.36 3.075(14) 128.7 C3 H3B F2 2_545 0.99 2.55 3.307(3) 133.2 C8 H8B F04 2_545 0.99 2.52 3.493(3) 166.5 C4 H4A F6 3_556 0.99 2.43 3.205(4) 134.4 C5 H5 F5C 3_556 1 2.16 2.798(15) 120.2 C6 H6 F05 3_556 1 2.54 3.481(3) 155.8 C7 H7A F3 1_545 0.99 2.56 3.348(3) 136.3 C10 H10 F01 3_566 0.95 2.35 3.289(3) 168.4 C10 H10 F3 . 0.95 2.34 2.711(3) 102.8 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 C8 C1 C2 C3 4.4(4) Pd1 C1 C2 C3 -98.2(2) C8 C1 C2 Pd1 102.6(2) C1 C2 C3 C4 38.5(3) Pd1 C2 C3 C4 -41.8(2) C2 C3 C4 C5 38.2(3) C3 C4 C5 C6 -94.7(3) C3 C4 C5 Pd1 -14.3(2) C4 C5 C6 C7 4.7(4) Pd1 C5 C6 C7 -97.5(2) C4 C5 C6 Pd1 102.2(2) C5 C6 C7 C8 38.1(3) Pd1 C6 C7 C8 -41.8(2) C2 C1 C8 C7 -94.5(3) Pd1 C1 C8 C7 -13.9(2) C6 C7 C8 C1 38.1(3) O1 C9 C10 C11 3.1(4) C12 C9 C10 C11 -178.3(2) C9 C10 C11 O2 0.8(4) C9 C10 C11 C13 -179.9(2) O1 C9 C12 F3 -174.4(2) C10 C9 C12 F3 6.8(3) O1 C9 C12 F1 -53.1(3) C10 C9 C12 F1 128.0(2) O1 C9 C12 F2 64.5(3) C10 C9 C12 F2 -114.4(2) O2 C11 C13 F4B 85.3(14) C10 C11 C13 F4B -94.1(14) O2 C11 C13 F4C 41.9(10) C10 C11 C13 F4C -137.4(10) O2 C11 C13 F5 -122.9(3) C10 C11 C13 F5 57.8(4) O2 C11 C13 F6 1.9(3) C10 C11 C13 F6 -177.4(3) O2 C11 C13 F5C -47.2(16) C10 C11 C13 F5C 133.4(16) O2 C11 C13 F4 116.4(2) C10 C11 C13 F4 -62.9(3) O2 C11 C13 F6B 160.8(13) C10 C11 C13 F6B -18.6(13) O2 C11 C13 F5B -81.0(13) C10 C11 C13 F5B 99.6(13) O2 C11 C13 F6C -151.6(11) C10 C11 C13 F6C 29.0(11) C10 C9 O1 Pd1 0.3(3) C12 C9 O1 Pd1 -178.37(14) C10 C11 O2 Pd1 -7.0(3) C13 C11 O2 Pd1 173.76(13) C11 O2 Pd1 O1 7.48(17) C11 O2 Pd1 C2 -81.9(3) C11 O2 Pd1 C6 169.93(17) C11 O2 Pd1 C1 114.0(3) C11 O2 Pd1 C5 -153.30(17) C9 O1 Pd1 O2 -4.52(16) C9 O1 Pd1 C2 156.36(17) C9 O1 Pd1 C6 -96.5(3) C9 O1 Pd1 C1 -166.88(17) C9 O1 Pd1 C5 100.3(3) C1 C2 Pd1 O2 -171.75(19) C3 C2 Pd1 O2 -47.5(3) C1 C2 Pd1 O1 97.86(14) C3 C2 Pd1 O1 -137.94(16) C1 C2 Pd1 C6 -65.22(14) C3 C2 Pd1 C6 58.98(17) C3 C2 Pd1 C1 124.2(2) C1 C2 Pd1 C5 -98.71(14) C3 C2 Pd1 C5 25.49(16) C5 C6 Pd1 O2 96.58(13) C7 C6 Pd1 O2 -139.15(15) C5 C6 Pd1 O1 -170.6(2) C7 C6 Pd1 O1 -46.4(3) C5 C6 Pd1 C2 -65.13(14) C7 C6 Pd1 C2 59.14(16) C5 C6 Pd1 C1 -98.74(14) C7 C6 Pd1 C1 25.53(15) C7 C6 Pd1 C5 124.3(2) C2 C1 Pd1 O2 171.5(2) C8 C1 Pd1 O2 50.0(3) C2 C1 Pd1 O1 -81.88(14) C8 C1 Pd1 O1 156.63(15) C8 C1 Pd1 C2 -121.5(2) C2 C1 Pd1 C6 114.79(14) C8 C1 Pd1 C6 -6.70(15) C2 C1 Pd1 C5 78.26(14) C8 C1 Pd1 C5 -43.23(16) C6 C5 Pd1 O2 -83.36(13) C4 C5 Pd1 O2 155.39(16) C6 C5 Pd1 O1 171.71(19) C4 C5 Pd1 O1 50.5(3) C6 C5 Pd1 C2 114.89(14) C4 C5 Pd1 C2 -6.36(16) C4 C5 Pd1 C6 -121.2(2) C6 C5 Pd1 C1 78.24(14) C4 C5 Pd1 C1 -43.01(17) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139064138