Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_rom1 _database_code_CSD 176254 _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Crociani, Bruno' 'Di Bianca, Francesca' 'Bandoli, Giuliano' 'Dolmella, Alessandro' 'Antonaroli, Simonetta' _publ_contact_author_name 'Prof Bruno Crociani' _publ_contact_author_email 'crociani@stc.uniroma2.it ' _publ_section_title ; Five-coordinate complexes of palladium(II) and platinum(II) with alpha-diimine and 1,5-cyclooctadiene ligands ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '[PtMe(COD)(2)]BF4' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H29 B F4 N2 O Pt' _chemical_formula_weight 631.38 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c (No. 14) 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 30.387(9) _cell_length_b 7.940(3) _cell_length_c 20.650(8) _cell_angle_alpha 90.00 _cell_angle_beta 105.61(3) _cell_angle_gamma 90.00 _cell_volume 4798(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 7.9 _cell_measurement_theta_max 12.6 _exptl_crystal_description parallelepipeds _exptl_crystal_colour 'pale orange' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.748 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2464 _exptl_absorpt_coefficient_mu 5.896 _exptl_absorpt_correction_type psi-scan method _exptl_absorpt_correction_T_min 0.216 _exptl_absorpt_correction_T_max 0.704 _exptl_absorpt_process_details ? _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_type 'Nicolet-Siemens R3m/V' _diffrn_measurement_method 'omega-2theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3% _diffrn_reflns_number 6384 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0174 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 24.05 _reflns_number_total 6224 _reflns_number_gt 5351 _reflns_threshold_expression '>2sigma(I)' _computing_data_collection 'P3/P4-PC Ver. 4.27 (Nicolet,1991)' _computing_cell_refinement 'P3/P4-PC Ver. 4.27 (Nicolet,1991)' _computing_data_reduction 'P3/P4-PC Ver. 4.27 (Nicolet,1991)' _computing_structure_solution 'SHELXTL NT Version 5.10 (Sheldrick, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL NT Version 5.10 (Sheldrick, 1999)' _computing_publication_material 'SHELXTL NT Version 5.10 (Sheldrick, 1999)' _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^)+(0.1630P)^2^+22.2574P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'heavy-atom methods' _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00027(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6224 _refine_ls_number_parameters 578 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0609 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1391 _refine_ls_wR_factor_gt 0.1304 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _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 Pt Pt 0.3796(1) 0.6630(1) 0.0624(1) 0.034(1) Uani 1 1 d . . . O O 0.2245(4) 0.7330(18) -0.2574(6) 0.084(4) Uani 1 1 d . . . N1 N 0.4421(4) 0.4975(12) 0.0696(5) 0.040(2) Uani 1 1 d . . . N2 N 0.3714(3) 0.5502(13) -0.0407(5) 0.038(2) Uani 1 1 d . . . B B 0.4137(7) 0.0958(23) -0.1803(9) 0.058(4) Uani 1 1 d . . . F1 F 0.4604(4) 0.1030(17) -0.1514(6) 0.107(4) Uani 1 1 d . . . F2 F 0.3920(5) 0.0953(19) -0.1307(6) 0.117(4) Uani 1 1 d . . . F3 F 0.4013(5) 0.2196(25) -0.2207(10) 0.192(9) Uani 1 1 d . . . F4 F 0.4036(5) -0.0512(21) -0.2128(8) 0.161(7) Uani 1 1 d . . . C1 C 0.3281(5) 0.8098(17) 0.0818(7) 0.051(4) Uani 1 1 d . . . H1A H 0.3002 0.7456 0.0799 0.061 Uiso 1 1 calc R . . C2 C 0.3633(4) 0.7826(17) 0.1429(7) 0.046(3) Uani 1 1 d . . . H2A H 0.3546 0.7053 0.1744 0.055 Uiso 1 1 calc R . . C3 C 0.3985(6) 0.9197(21) 0.1775(8) 0.069(5) Uani 1 1 d . . . H3A H 0.3830 1.0015 0.1986 0.083 Uiso 1 1 calc R . . H3B H 0.4220 0.8667 0.2129 0.083 Uiso 1 1 calc R . . C4 C 0.4217(5) 1.0141(19) 0.1304(8) 0.060(4) Uani 1 1 d . . . H4A H 0.4047 1.1161 0.1143 0.071 Uiso 1 1 calc R . . H4B H 0.4524 1.0463 0.1553 0.071 Uiso 1 1 calc R . . C5 C 0.4241(5) 0.9083(17) 0.0720(8) 0.053(4) Uani 1 1 d . . . H5A H 0.4553 0.8877 0.0692 0.063 Uiso 1 1 calc R . . C6 C 0.3918(4) 0.9129(13) 0.0096(7) 0.039(3) Uani 1 1 d . . . H6A H 0.4044 0.8976 -0.0291 0.047 Uiso 1 1 calc R . . C7 C 0.3455(5) 1.0015(18) -0.0063(8) 0.058(4) Uani 1 1 d . . . H7A H 0.3269 0.9591 -0.0489 0.070 Uiso 1 1 calc R . . H7B H 0.3503 1.1208 -0.0121 0.070 Uiso 1 1 calc R . . C8 C 0.3185(5) 0.9813(17) 0.0468(8) 0.061(4) Uani 1 1 d . . . H8A H 0.2860 0.9916 0.0252 0.074 Uiso 1 1 calc R . . H8B H 0.3270 1.0702 0.0801 0.074 Uiso 1 1 calc R . . C9 C 0.3502(5) 0.4453(16) 0.0883(7) 0.052(4) Uani 1 1 d . . . H9A H 0.3199 0.4324 0.0592 0.077 Uiso 1 1 calc R . . H9B H 0.3488 0.4534 0.1341 0.077 Uiso 1 1 calc R . . H9C H 0.3684 0.3496 0.0835 0.077 Uiso 1 1 calc R . . C10 C 0.4766(4) 0.4631(16) 0.1245(7) 0.042(3) Uani 1 1 d . . . C11 C 0.5094(5) 0.3399(19) 0.1222(8) 0.058(4) Uani 1 1 d . . . H11A H 0.5329 0.3194 0.1609 0.069 Uiso 1 1 calc R . . C12 C 0.5083(6) 0.2508(19) 0.0664(8) 0.062(4) Uani 1 1 d . . . H12A H 0.5298 0.1674 0.0664 0.074 Uiso 1 1 calc R . . C13 C 0.4732(5) 0.2883(17) 0.0077(8) 0.050(4) Uani 1 1 d . . . H13A H 0.4716 0.2335 -0.0326 0.060 Uiso 1 1 calc R . . C14 C 0.4409(4) 0.4103(15) 0.0121(7) 0.042(3) Uani 1 1 d . . . C15 C 0.4031(4) 0.4488(15) -0.0471(6) 0.039(3) Uani 1 1 d . . . H15A H 0.4020 0.4007 -0.0886 0.046 Uiso 1 1 calc R . . C16 C 0.3346(4) 0.5978(15) -0.0976(6) 0.034(3) Uani 1 1 d . . . C17 C 0.2910(4) 0.6112(19) -0.0910(7) 0.052(4) Uani 1 1 d . . . H17A H 0.2858 0.5898 -0.0494 0.062 Uiso 1 1 calc R . . C18 C 0.2548(5) 0.6557(20) -0.1446(8) 0.059(4) Uani 1 1 d . . . H18A H 0.2256 0.6643 -0.1388 0.070 Uiso 1 1 calc R . . C19 C 0.2620(5) 0.6872(20) -0.2064(7) 0.058(4) Uani 1 1 d . . . C20 C 0.3059(5) 0.6746(22) -0.2164(8) 0.064(4) Uani 1 1 d . . . H20A H 0.3106 0.6947 -0.2583 0.076 Uiso 1 1 calc R . . C21 C 0.3424(5) 0.6306(21) -0.1609(8) 0.058(4) Uani 1 1 d . . . H21A H 0.3719 0.6230 -0.1659 0.070 Uiso 1 1 calc R . . C22 C 0.4784(5) 0.5557(22) 0.1873(7) 0.066(4) Uani 1 1 d . . . H22A H 0.4535 0.6342 0.1795 0.098 Uiso 1 1 calc R . . H22B H 0.5069 0.6156 0.2015 0.098 Uiso 1 1 calc R . . H22C H 0.4761 0.4774 0.2217 0.098 Uiso 1 1 calc R . . C23 C 0.2300(7) 0.7497(28) -0.3250(10) 0.091(6) Uani 1 1 d . . . H23A H 0.2014 0.7817 -0.3554 0.137 Uiso 1 1 calc R . . H23B H 0.2398 0.6439 -0.3390 0.137 Uiso 1 1 calc R . . H23C H 0.2526 0.8343 -0.3252 0.137 Uiso 1 1 calc R . . Pt' Pt 0.1244(1) 0.2886(1) 0.2543(1) 0.041(1) Uani 1 1 d . . . O' O -0.0440(4) 0.2444(16) -0.0613(6) 0.076(3) Uani 1 1 d . . . N1' N 0.1974(4) 0.2865(14) 0.2481(6) 0.050(3) Uani 1 1 d . . . N2' N 0.1197(4) 0.2648(13) 0.1424(6) 0.047(3) Uani 1 1 d . . . B' B 0.1903(6) 0.5405(41) -0.0025(13) 0.093(8) Uani 1 1 d . . . F1' F 0.1693(5) 0.5495(18) 0.0478(6) 0.121(5) Uani 1 1 d . . . F2' F 0.2128(8) 0.6987(31) -0.0008(10) 0.203(10) Uani 1 1 d . . . F3' F 0.1640(8) 0.5337(21) -0.0601(7) 0.212(10) Uani 1 1 d . . . F4' F 0.2211(10) 0.4332(47) 0.0156(12) 0.330(22) Uani 1 1 d . . . C1' C 0.0630(6) 0.2894(20) 0.2854(8) 0.062(4) Uani 1 1 d . . . H1'A H 0.0467 0.1815 0.2792 0.074 Uiso 1 1 calc R . . C2' C 0.1019(5) 0.2945(19) 0.3420(9) 0.059(4) Uani 1 1 d . . . H2'A H 0.1072 0.1882 0.3671 0.071 Uiso 1 1 calc R . . C3' C 0.1218(7) 0.6059(23) 0.3481(9) 0.084(6) Uani 1 1 d . . . H3'A H 0.0936 0.6692 0.3410 0.101 Uiso 1 1 calc R . . H3'B H 0.1461 0.6746 0.3756 0.101 Uiso 1 1 calc R . . C4' C 0.1177(6) 0.4482(23) 0.3866(9) 0.075(5) Uani 1 1 d . . . H4'A H 0.0963 0.4684 0.4131 0.090 Uiso 1 1 calc R . . H4'B H 0.1472 0.4236 0.4175 0.090 Uiso 1 1 calc R . . C5' C 0.1312(6) 0.5787(18) 0.2816(9) 0.069(5) Uani 1 1 d . . . H5'A H 0.1602 0.6280 0.2787 0.083 Uiso 1 1 calc R . . C6' C 0.0997(6) 0.5608(16) 0.2198(9) 0.059(4) Uani 1 1 d . . . H6'A H 0.1088 0.6048 0.1810 0.071 Uiso 1 1 calc R . . C7' C 0.0479(5) 0.5580(21) 0.2134(10) 0.074(5) Uani 1 1 d . . . H7'A H 0.0383 0.6716 0.2202 0.089 Uiso 1 1 calc R . . H7'B H 0.0321 0.5252 0.1678 0.089 Uiso 1 1 calc R . . C8' C 0.0328(6) 0.4402(22) 0.2622(9) 0.073(5) Uani 1 1 d . . . H8'A H 0.0314 0.5048 0.3014 0.088 Uiso 1 1 calc R . . H8'B H 0.0022 0.4007 0.2406 0.088 Uiso 1 1 calc R . . C9' C 0.1274(6) 0.0238(19) 0.2602(8) 0.069(5) Uani 1 1 d . . . H9'A H 0.1376 -0.0200 0.2233 0.130 Uiso 1 1 calc R . . H9'B H 0.0976 -0.0200 0.2581 0.103 Uiso 1 1 calc R . . H9'C H 0.1484 -0.0093 0.3019 0.103 Uiso 1 1 calc R . . C10' C 0.2364(5) 0.2969(19) 0.2992(8) 0.058(4) Uani 1 1 d . . . C11' C 0.2784(6) 0.2933(23) 0.2884(11) 0.080(6) Uani 1 1 d . . . H11B H 0.3041 0.3036 0.3249 0.096 Uiso 1 1 calc R . . C12' C 0.2842(6) 0.2746(26) 0.2237(12) 0.085(6) Uani 1 1 d . . . H12B H 0.3130 0.2741 0.2160 0.102 Uiso 1 1 calc R . . C13' C 0.2448(7) 0.2570(23) 0.1720(10) 0.075(5) Uani 1 1 d . . . H13B H 0.2467 0.2407 0.1282 0.090 Uiso 1 1 calc R . . C14' C 0.2025(5) 0.2635(19) 0.1850(9) 0.058(4) Uani 1 1 d . . . C15' C 0.1586(5) 0.2473(19) 0.1286(8) 0.056(4) Uani 1 1 d . . . H15B H 0.1597 0.2251 0.0849 0.067 Uiso 1 1 calc R . . C16' C 0.0784(4) 0.2560(18) 0.0912(7) 0.047(3) Uani 1 1 d . . . C17' C 0.0391(5) 0.1976(18) 0.1051(8) 0.054(4) Uani 1 1 d . . . H17B H 0.0402 0.1610 0.1483 0.065 Uiso 1 1 calc R . . C18' C -0.0023(5) 0.1929(20) 0.0546(8) 0.059(4) Uani 1 1 d . . . H18B H -0.0283 0.1530 0.0653 0.070 Uiso 1 1 calc R . . C19' C -0.0059(5) 0.2443(19) -0.0089(7) 0.053(4) Uani 1 1 d . . . C20' C 0.0344(6) 0.3105(20) -0.0233(8) 0.064(4) Uani 1 1 d . . . H20B H 0.0326 0.3507 -0.0662 0.076 Uiso 1 1 calc R . . C21' C 0.0768(5) 0.3161(18) 0.0262(8) 0.057(4) Uani 1 1 d . . . H21B H 0.1029 0.3580 0.0164 0.068 Uiso 1 1 calc R . . C22' C 0.2303(6) 0.3180(25) 0.3701(8) 0.079(6) Uani 1 1 d . . . H22D H 0.1983 0.3176 0.3679 0.119 Uiso 1 1 calc R . . H22E H 0.2436 0.4229 0.3888 0.119 Uiso 1 1 calc R . . H22F H 0.2452 0.2268 0.3981 0.119 Uiso 1 1 calc R . . C23' C -0.0845(5) 0.1884(24) -0.0492(10) 0.082(6) Uani 1 1 d . . . H23D H -0.1088 0.1947 -0.0900 0.123 Uiso 1 1 calc R . . H23E H -0.0918 0.2580 -0.0155 0.123 Uiso 1 1 calc R . . H23F H -0.0809 0.0738 -0.0338 0.123 Uiso 1 1 calc R . . 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 Pt 0.033(1) 0.026(1) 0.047(1) 0.000(1) 0.0017(1) 0.002(1) O 0.060(8) 0.125(11) 0.065(8) 0.024(7) 0.014(6) 0.011(7) N1 0.044(6) 0.030(5) 0.054(7) -0.003(5) 0.025(5) 0.005(5) N2 0.034(6) 0.039(6) 0.047(6) -0.008(5) 0.021(5) -0.004(5) C1 0.046(9) 0.048(8) 0.063(9) 0.000(6) 0.021(7) 0.028(7) C2 0.028(7) 0.050(8) 0.069(9) 0.002(6) 0.029(6) 0.017(6) C3 0.066(11) 0.056(10) 0.083(12) -0.017(8) 0.016(9) 0.012(8) C4 0.052(9) 0.052(9) 0.079(11) -0.020(7) 0.025(8) -0.015(7) C5 0.032(8) 0.039(7) 0.087(11) 0.008(7) 0.016(7) -0.009(6) C6 0.044(8) 0.016(5) 0.065(9) -0.001(5) 0.029(6) -0.019(5) C7 0.056(10) 0.037(8) 0.081(11) 0.007(7) 0.017(8) 0.012(7) C8 0.049(9) 0.035(8) 0.102(12) 0.007(7) 0.023(8) 0.013(7) C9 0.052(9) 0.036(7) 0.074(10) 0.008(6) 0.030(7) -0.020(6) C10 0.023(6) 0.045(7) 0.057(9) 0.009(6) 0.010(5) 0.001(6) C11 0.039(9) 0.065(10) 0.072(11) 0.019(8) 0.021(7) 0.008(7) C12 0.063(11) 0.045(9) 0.085(12) 0.007(8) 0.034(9) 0.017(8) C13 0.052(9) 0.039(7) 0.065(10) -0.007(6) 0.027(7) 0.011(6) C14 0.030(7) 0.028(6) 0.073(9) 0.004(6) 0.020(6) 0.006(5) C15 0.043(7) 0.030(6) 0.049(8) -0.001(5) 0.023(6) -0.001(6) C16 0.028(7) 0.032(6) 0.043(8) 0.000(5) 0.011(5) -0.007(5) C17 0.029(7) 0.064(9) 0.062(9) -0.006(7) 0.013(6) 0.011(7) C18 0.036(9) 0.078(11) 0.071(11) 0.003(8) 0.029(7) -0.004(7) C19 0.047(10) 0.073(11) 0.048(10) -0.003(7) 0.003(7) 0.002(8) C20 0.032(8) 0.097(13) 0.069(11) 0.017(9) 0.026(7) -0.005(8) C21 0.038(9) 0.075(11) 0.066(11) 0.008(8) 0.022(7) 0.015(7) C22 0.052(10) 0.075(11) 0.063(10) 0.002(8) 0.004(7) 0.015(8) C23 0.071(14) 0.107(16) 0.095(15) 0.034(12) 0.020(10) 0.000(12) Pt' 0.035(1) 0.031(1) 0.061(1) 0.004(1) 0.0017(1) -0.001(1) O' 0.053(7) 0.089(9) 0.077(8) 0.006(6) 0.004(6) -0.005(6) N1' 0.044(7) 0.044(7) 0.065(8) 0.001(5) 0.021(6) 0.000(5) N2' 0.056(8) 0.035(6) 0.058(7) 0.000(5) 0.028(6) -0.008(5) C1' 0.062(11) 0.053(9) 0.074(11) 0.008(7) 0.024(8) -0.011(8) C2' 0.054(10) 0.053(9) 0.086(12) 0.008(8) 0.046(9) -0.003(7) C3' 0.102(16) 0.060(11) 0.090(14) -0.016(9) 0.022(11) -0.014(11) C4' 0.046(10) 0.082(13) 0.097(13) -0.013(10) 0.019(8) -0.002(9) C5' 0.087(13) 0.031(8) 0.102(14) 0.022(8) 0.048(11) -0.015(8) C6' 0.079(11) 0.025(7) 0.082(12) 0.018(7) 0.037(9) 0.008(7) C7' 0.055(10) 0.052(10) 0.123(14) 0.016(9) 0.038(9) 0.025(8) C8' 0.061(11) 0.069(11) 0.103(13) 0.008(9) 0.044(9) 0.013(9) C9' 0.076(12) 0.042(9) 0.093(13) -0.002(8) 0.031(9) 0.001(8) C10' 0.031(8) 0.057(9) 0.084(12) 0.015(8) 0.014(7) -0.004(7) C11' 0.026(9) 0.083(13) 0.117(17) 0.016(11) -0.007(9) -0.010(8) C12' 0.034(10) 0.101(15) 0.124(18) 0.032(12) 0.028(10) 0.010(9) C13' 0.072(13) 0.075(12) 0.085(13) 0.016(9) 0.032(10) 0.013(10) C14' 0.048(10) 0.047(8) 0.085(12) 0.005(7) 0.029(8) 0.002(7) C15' 0.053(10) 0.057(9) 0.060(10) -0.002(7) 0.023(7) -0.001(7) C16' 0.022(7) 0.059(9) 0.057(9) 0.000(7) 0.006(6) 0.005(6) C17' 0.030(8) 0.055(9) 0.075(10) 0.001(7) 0.010(7) 0.011(6) C18' 0.036(9) 0.070(10) 0.073(12) -0.005(8) 0.021(7) -0.012(7) C19' 0.045(9) 0.062(9) 0.050(10) -0.001(7) 0.009(7) -0.004(7) C20' 0.071(12) 0.068(10) 0.051(10) 0.016(7) 0.016(8) -0.005(8) C21' 0.040(9) 0.047(8) 0.086(12) 0.010(7) 0.022(8) -0.007(7) C22' 0.043(10) 0.112(15) 0.071(12) 0.004(10) -0.006(8) -0.001(9) C23' 0.031(9) 0.093(14) 0.112(15) 0.005(11) -0.001(9) 0.008(9) B 0.074(13) 0.048(10) 0.056(11) -0.001(8) 0.025(9) 0.004(9) F1 0.054(7) 0.128(10) 0.125(9) 0.019(8) 0.001(6) 0.000(7) F2 0.116(10) 0.141(11) 0.121(9) -0.035(8) 0.081(8) -0.027(9) F3 0.093(11) 0.214(19) 0.250(20) 0.163(17) 0.016(11) 0.021(11) F4 0.150(13) 0.167(15) 0.200(15) -0.120(13) 0.106(12) -0.084(12) B' 0.014(9) 0.148(25) 0.113(20) 0.010(16) 0.009(10) 0.016(12) F1' 0.123(11) 0.135(11) 0.134(10) -0.026(8) 0.083(9) -0.040(9) F2' 0.191(21) 0.259(25) 0.185(18) -0.025(16) 0.095(15) -0.125(19) F3' 0.344(27) 0.137(13) 0.082(9) 0.000(9) -0.069(13) -0.021(16) F4' 0.348(35) 0.493(50) 0.210(21) 0.194(28) 0.180(23) 0.307(38) _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 Pt C1 2.075(13) . ? Pt C2 2.087(13) . ? Pt C9 2.080(11) . ? Pt N2 2.261(10) . ? Pt N1 2.282(10) . ? Pt C6 2.341(11) . ? Pt C5 2.348(13) . ? O C19 1.37(2) . ? O C23 1.46(2) . ? N1 C10 1.35(2) . ? N1 C14 1.37(2) . ? N2 C15 1.29(2) . ? N2 C16 1.44(2) . ? B F3 1.28(2) . ? B F2 1.36(2) . ? B F1 1.38(2) . ? B F4 1.34(2) . ? C1 C2 1.43(2) . ? C1 C8 1.53(2) . ? C2 C3 1.56(2) . ? C3 C4 1.54(2) . ? C4 C5 1.49(2) . ? C5 C6 1.39(2) . ? C6 C7 1.53(2) . ? C7 C8 1.55(2) . ? C10 C11 1.41(2) . ? C10 C22 1.48(2) . ? C11 C12 1.35(2) . ? C12 C13 1.41(2) . ? C13 C14 1.40(2) . ? C14 C15 1.47(2) . ? C16 C17 1.37(2) . ? C16 C21 1.41(2) . ? C17 C18 1.38(2) . ? C18 C19 1.37(2) . ? C19 C20 1.41(2) . ? C20 C21 1.41(2) . ? Pt' C2' 2.10(2) . ? Pt' C9' 2.11(2) . ? Pt' C1' 2.13(2) . ? Pt' N1' 2.257(12) . ? Pt' N2' 2.283(11) . ? Pt' C6' 2.335(13) . ? Pt' C5' 2.37(2) . ? O' C19' 1.36(2) . ? O' C23' 1.39(2) . ? N1' C10' 1.36(2) . ? N1' C14' 1.36(2) . ? N2' C15' 1.30(2) . ? N2' C16' 1.41(2) . ? B' F4' 1.25(3) . ? B' F3' 1.24(2) . ? B' F2' 1.43(3) . ? B' F1' 1.36(3) . ? C1' C2' 1.42(2) . ? C1' C8' 1.51(2) . ? C2' C4' 1.53(2) . ? C3' C5' 1.49(2) . ? C3' C4' 1.51(3) . ? C5' C6' 1.38(2) . ? C6' C7' 1.54(2) . ? C7' C8' 1.53(2) . ? C10' C11' 1.35(2) . ? C10' C22' 1.53(2) . ? C11' C12' 1.40(3) . ? C12' C13' 1.38(3) . ? C13' C14' 1.38(2) . ? C14' C15' 1.52(2) . ? C16' C21' 1.41(2) . ? C16' C17' 1.38(2) . ? C17' C18' 1.40(2) . ? C18' C19' 1.35(2) . ? C19' C20' 1.44(2) . ? C20' C21' 1.41(2) . ? 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 Pt C2 40.3(5) . . ? C1 Pt C9 91.1(6) . . ? C2 Pt C9 87.9(6) . . ? C1 Pt N2 120.5(5) . . ? C2 Pt N2 160.3(5) . . ? C9 Pt N2 88.1(5) . . ? C1 Pt N1 165.7(5) . . ? C2 Pt N1 125.6(4) . . ? C9 Pt N1 84.9(5) . . ? N2 Pt N1 73.2(4) . . ? C1 Pt C6 80.6(5) . . ? C2 Pt C6 95.0(5) . . ? C9 Pt C6 163.1(5) . . ? N2 Pt C6 83.6(4) . . ? N1 Pt C6 106.5(4) . . ? C1 Pt C5 88.0(6) . . ? C2 Pt C5 79.1(5) . . ? C9 Pt C5 160.8(6) . . ? N2 Pt C5 108.8(5) . . ? N1 Pt C5 91.3(4) . . ? C6 Pt C5 34.6(4) . . ? C19 O C23 118.2(14) . . ? C10 N1 C14 117.5(11) . . ? C10 N1 Pt 128.1(8) . . ? C14 N1 Pt 114.0(8) . . ? C15 N2 C16 121.2(10) . . ? C15 N2 Pt 116.6(8) . . ? C16 N2 Pt 122.0(8) . . ? F3 B F2 112(2) . . ? F3 B F1 110(2) . . ? F2 B F1 109(2) . . ? F3 B F4 111(2) . . ? F2 B F4 106(2) . . ? F1 B F4 109(2) . . ? C2 C1 C8 123.4(14) . . ? C2 C1 Pt 70.3(7) . . ? C8 C1 Pt 117.8(11) . . ? C1 C2 C3 123.8(13) . . ? C1 C2 Pt 69.4(8) . . ? C3 C2 Pt 113.7(9) . . ? C4 C3 C2 115.1(12) . . ? C5 C4 C3 111.6(12) . . ? C6 C5 C4 124.0(13) . . ? C6 C5 Pt 72.4(7) . . ? C4 C5 Pt 112.6(9) . . ? C5 C6 C7 126.1(13) . . ? C5 C6 Pt 73.0(7) . . ? C7 C6 Pt 103.8(8) . . ? C6 C7 C8 115.7(12) . . ? C7 C8 C1 110.9(12) . . ? N1 C10 C11 120.7(13) . . ? N1 C10 C22 118.3(11) . . ? C11 C10 C22 121.0(12) . . ? C12 C11 C10 122.6(14) . . ? C11 C12 C13 117.6(14) . . ? C12 C13 C14 118.1(13) . . ? N1 C14 C13 123.4(12) . . ? N1 C14 C15 116.8(11) . . ? C13 C14 C15 119.8(12) . . ? N2 C15 C14 118.9(11) . . ? C17 C16 C21 119.0(12) . . ? C17 C16 N2 119.9(11) . . ? C21 C16 N2 121.2(11) . . ? C16 C17 C18 121.5(14) . . ? C19 C18 C17 120.1(14) . . ? C18 C19 O 117(2) . . ? C18 C19 C20 121.0(14) . . ? O C19 C20 122.0(14) . . ? C21 C20 C19 118.0(14) . . ? C20 C21 C16 120.4(13) . . ? C2' Pt' C9' 89.5(6) . . ? C2' Pt' C1' 39.3(6) . . ? C9' Pt' C1' 90.7(6) . . ? C2' Pt' N1' 127.0(6) . . ? C9' Pt' N1' 88.2(5) . . ? C1' Pt' N1' 166.3(5) . . ? C2' Pt' N2' 158.0(6) . . ? C9' Pt' N2' 88.1(5) . . ? C1' Pt' N2' 118.9(5) . . ? N1' Pt' N2' 74.7(4) . . ? C2' Pt' C6' 95.1(6) . . ? C9' Pt' C6' 161.2(6) . . ? C1' Pt' C6' 81.6(6) . . ? N1' Pt' C6' 103.3(5) . . ? N2' Pt' C6' 80.8(5) . . ? C2' Pt' C5' 78.5(6) . . ? C9' Pt' C5' 163.3(7) . . ? C1' Pt' C5' 87.3(6) . . ? N1' Pt' C5' 89.8(5) . . ? N2' Pt' C5' 107.4(5) . . ? C6' Pt' C5' 34.1(5) . . ? C19' O' C23' 117.6(13) . . ? C10' N1' C14' 116.9(13) . . ? C10' N1' Pt' 128.2(10) . . ? C14' N1' Pt' 114.8(9) . . ? C15' N2' C16' 120.8(12) . . ? C15' N2' Pt' 114.8(10) . . ? C16' N2' Pt' 124.3(9) . . ? F3' B' F2' 104(2) . . ? F3' B' F1' 115(2) . . ? F2' B' F1' 105(2) . . ? F3' B' F4' 120(3) . . ? F2' B' F4' 106(3) . . ? F1' B' F4' 106(2) . . ? C2' C1' C8' 123(2) . . ? C2' C1' Pt' 69.3(9) . . ? C8' C1' Pt' 114.5(11) . . ? C1' C2' C4' 125.2(14) . . ? C1' C2' Pt' 71.4(10) . . ? C4' C2' Pt' 114.5(10) . . ? C5' C3' C4' 115(2) . . ? C3' C4' C2' 113.8(14) . . ? C6' C5' C3' 128(2) . . ? C6' C5' Pt' 71.7(8) . . ? C3' C5' Pt' 109.5(10) . . ? C5' C6' C7' 121(2) . . ? C5' C6' Pt' 74.2(8) . . ? C7' C6' Pt' 104.5(9) . . ? C8' C7' C6' 115.5(13) . . ? C1' C8' C7' 115.5(13) . . ? C11' C10' N1' 122(2) . . ? C11' C10' C22' 121(2) . . ? N1' C10' C22' 116.4(13) . . ? C10' C11' C12' 122(2) . . ? C13' C12' C11' 116(2) . . ? C12' C13' C14' 120(2) . . ? N1' C14' C13' 123(2) . . ? N1' C14' C15' 116.2(13) . . ? C13' C14' C15' 121(2) . . ? N2' C15' C14' 119.1(14) . . ? C21' C16' C17' 120.1(12) . . ? C21' C16' N2' 119.4(12) . . ? C17' C16' N2' 120.4(13) . . ? C16' C17' C18' 120(2) . . ? C19' C18' C17' 122(2) . . ? O' C19' C18' 127(2) . . ? O' C19' C20' 115.3(13) . . ? C18' C19' C20' 117.5(13) . . ? C19' C20' C21' 121.6(14) . . ? C16' C21' C20' 117.9(14) . . ? _diffrn_measured_fraction_theta_max 0.830 _diffrn_reflns_theta_full 24.05 _diffrn_measured_fraction_theta_full 0.830 _refine_diff_density_max 2.185 _refine_diff_density_min -1.963 _refine_diff_density_rms 0.151