Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _audit_creation_method 'RAELSPUB and manual entry' _journal_coden_Cambridge 186 loop_ _publ_author_name 'Colbran, Stephen B.' 'Craig, Donald C.' 'Watkins, Scott E.' _publ_contact_author_name 'Dr. Stephen. B. Colbran' _publ_contact_author_address ; School of Chemical Sciences, The University of New South Wales, UNSW, Sydney, NSW, 2052, Australia ; _publ_contact_author_email 'S.Colbran@unsw.edu.au' _publ_contact_letter ? _publ_requested_journal 'J. Chem. Soc. Dalton Transactions' _publ_requested_category 'Article' # TITLE AND AUTHOR LIST _publ_section_title ; Towards co-operative reactivity in conjoint "classical"-"organometallic" heterometallic complexes: The co-ordination chemistry of novel ligands with triphenylphosphine and bis(pyridylethyl)amine or triazacyclononane domains ; _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee, U.S.A., 1976. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1989. ; _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? _computing_data_collection 'CAD4 Version 5.0, 1989' _computing_cell_refinement 'CAD4 Version 5.0, 1989' _computing_data_reduction 'Local program' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _computing_structure_refinement 'RAELS, (Rae, 1989)' _computing_molecular_graphics 'ORTEP-II, (Johnson, 1976)' _computing_publication_material 'Local programs' data_[Cu(L1)][PF6] _database_code_CSD 179667 # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C33 H32 Cu N3 P 1+, F6 P 1-' _chemical_formula_sum 'C33 H32 Cu F6 N3 P2' _chemical_formula_iupac ? _chemical_formula_weight 710.1 # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.979(7) _cell_length_b 11.717(7) _cell_length_c 13.848(11) _cell_angle_alpha 71.18(6) _cell_angle_beta 78.57(5) _cell_angle_gamma 70.04(6) _cell_volume 1577(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 18 _cell_measurement_theta_max 20 _cell_measurement_temperature 294 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.50 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 728.0 _exptl_absorpt_coefficient_mu 2.498 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.91 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 4680 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 60 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 0 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 4677 _reflns_number_gt 2879 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.042 _refine_ls_wR_factor_ref 0.057 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2879 _refine_ls_number_parameters 298 _refine_ls_goodness_of_fit_ref 1.85 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.005 _refine_diff_density_max 0.74 _refine_diff_density_min -0.80 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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_type_symbol _atom_site_occupancy Cu 0.68485(7) 0.60740(7) 0.67870(5) 0.0395(2) Uani Cu ? P 0.4806(1) 0.6980(1) 0.7260(1) 0.0367(3) Uani P ? N1 0.8281(4) 0.5099(4) 0.7738(3) 0.041(1) Uani N ? N2 0.7782(4) 0.6802(4) 0.5400(3) 0.044(1) Uani N ? N3 0.6570(4) 0.4480(4) 0.6499(3) 0.039(1) Uani N ? C1 0.7338(5) 0.3255(5) 0.7138(4) 0.046(1) Uani C ? C2 0.7456(5) 0.3281(5) 0.8220(4) 0.047(1) Uani C ? C3 0.8427(5) 0.3884(5) 0.8288(4) 0.042(1) Uani C ? C4 0.9400(6) 0.3241(5) 0.8932(4) 0.056(2) Uani C ? C5 1.0244(6) 0.3841(7) 0.9022(5) 0.067(2) Uani C ? C6 1.0098(6) 0.5076(6) 0.8453(5) 0.064(2) Uani C ? C7 0.9118(6) 0.5658(5) 0.7826(4) 0.051(1) Uani C ? C8 0.6973(6) 0.4553(5) 0.5391(4) 0.052(2) Uani C ? C9 0.8270(6) 0.4787(5) 0.4995(5) 0.061(2) Uani C ? C10 0.8213(5) 0.6173(5) 0.4681(4) 0.050(1) Uani C ? C11 0.8643(6) 0.6762(6) 0.3683(4) 0.064(2) Uani C ? C12 0.8659(7) 0.7984(6) 0.3445(5) 0.071(2) Uani C ? C13 0.8246(7) 0.8614(6) 0.4175(5) 0.072(2) Uani C ? C14 0.7820(6) 0.7991(5) 0.5145(4) 0.059(2) Uani C ? C15 0.5167(5) 0.4546(5) 0.6657(4) 0.044(1) Uani C ? C16 0.4511(5) 0.4579(5) 0.7718(4) 0.042(1) Uani C ? C17 0.4165(6) 0.3527(5) 0.8351(5) 0.053(2) Uani C ? C18 0.3641(6) 0.3476(6) 0.9355(5) 0.064(2) Uani C ? C19 0.3435(6) 0.4484(6) 0.9727(4) 0.063(2) Uani C ? C20 0.3735(5) 0.5571(5) 0.9103(4) 0.052(1) Uani C ? C21 0.4264(5) 0.5632(5) 0.8086(4) 0.041(1) Uani C ? C22 0.4284(3) 0.8171(3) 0.7959(3) 0.039(1) Uani C ? C23 0.3002(4) 0.8651(4) 0.8336(3) 0.049(1) Uani C ? C24 0.2667(4) 0.9556(4) 0.8867(3) 0.060(2) Uani C ? C25 0.3611(4) 0.9985(4) 0.9024(3) 0.063(2) Uani C ? C26 0.4887(4) 0.9521(4) 0.8657(3) 0.063(2) Uani C ? C27 0.5223(3) 0.8617(4) 0.8126(3) 0.049(1) Uani C ? C28 0.3686(3) 0.7665(3) 0.6258(3) 0.039(1) Uani C ? C29 0.4114(4) 0.8276(3) 0.5277(3) 0.047(1) Uani C ? C30 0.3281(5) 0.8844(4) 0.4507(3) 0.059(2) Uani C ? C31 0.2017(4) 0.8803(4) 0.4713(3) 0.060(2) Uani C ? C32 0.1573(4) 0.8202(4) 0.5679(4) 0.056(1) Uani C ? C33 0.2405(4) 0.7634(3) 0.6450(3) 0.046(1) Uani C ? P1 0.89428(10) 0.91328(10) 0.82690(8) 0.0481(9) Uani P ? F1 0.9783(2) 0.9936(2) 0.7460(2) 0.087(1) Uani F ? F2 0.9290(2) 0.9506(2) 0.9157(2) 0.0998(9) Uani F ? F3 1.0183(2) 0.7931(2) 0.8420(2) 0.081(1) Uani F ? F4 0.8102(2) 0.8330(2) 0.9078(2) 0.087(1) Uani F ? F5 0.8595(2) 0.8760(2) 0.7381(2) 0.096(1) Uani F ? F6 0.7702(2) 1.0335(2) 0.8118(2) 0.093(1) Uani F ? H1C1 0.8235 0.3017 0.6780 0.046 Uani H ? H2C1 0.6908 0.2601 0.7208 0.046 Uani H ? H1C2 0.7708 0.2388 0.8660 0.047 Uani H ? H2C2 0.6582 0.3754 0.8493 0.047 Uani H ? HC4 0.9496 0.2342 0.9333 0.056 Uani H ? HC5 1.0948 0.3385 0.9492 0.067 Uani H ? HC6 1.0694 0.5535 0.8499 0.064 Uani H ? HC7 0.9020 0.6552 0.7409 0.051 Uani H ? H1C8 0.6295 0.5256 0.4983 0.052 Uani H ? H2C8 0.7016 0.3734 0.5285 0.052 Uani H ? H1C9 0.8625 0.4454 0.4384 0.061 Uani H ? H2C9 0.8869 0.4319 0.5546 0.061 Uani H ? HC11 0.8935 0.6294 0.3148 0.064 Uani H ? HC12 0.8974 0.8411 0.2737 0.071 Uani H ? HC13 0.8250 0.9509 0.4014 0.072 Uani H ? HC14 0.7524 0.8454 0.5683 0.059 Uani H ? H1C15 0.5096 0.3787 0.6516 0.044 Uani H ? H2C15 0.4692 0.5328 0.6156 0.044 Uani H ? HC17 0.4295 0.2796 0.8079 0.053 Uani H ? HC18 0.3414 0.2704 0.9807 0.064 Uani H ? HC19 0.3066 0.4439 1.0454 0.063 Uani H ? HC20 0.3572 0.6306 0.9379 0.052 Uani H ? HC23 0.2311 0.8342 0.8223 0.058 Uani H ? HC24 0.1740 0.9895 0.9134 0.076 Uani H ? HC25 0.3370 1.0636 0.9406 0.077 Uani H ? HC26 0.5571 0.9835 0.8773 0.082 Uani H ? HC27 0.6152 0.8282 0.7861 0.058 Uani H ? HC29 0.5033 0.8309 0.5123 0.053 Uani H ? HC30 0.3601 0.9282 0.3803 0.073 Uani H ? HC31 0.1417 0.9212 0.4158 0.072 Uani H ? HC32 0.0653 0.8174 0.5826 0.067 Uani H ? HC33 0.2078 0.7198 0.7151 0.051 Uani H ? 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 _atom_site_aniso_type_symbol Cu 0.0432(5) 0.0333(4) 0.0389(4) -0.0088(3) -0.0031(3) -0.0094(3) Cu P 0.0381(7) 0.0351(7) 0.0340(7) -0.0088(6) -0.0022(6) -0.0090(6) P N1 0.043(3) 0.039(3) 0.040(2) -0.012(2) -0.004(2) -0.012(2) N N2 0.044(3) 0.033(2) 0.050(3) -0.011(2) 0.003(2) -0.011(2) N N3 0.054(3) 0.029(2) 0.034(2) -0.010(2) -0.009(2) -0.008(2) N C1 0.057(4) 0.028(3) 0.050(3) -0.009(3) -0.016(3) -0.005(2) C C2 0.058(4) 0.036(3) 0.043(3) -0.015(3) -0.015(3) 0.002(2) C C3 0.045(3) 0.045(3) 0.033(3) -0.007(3) -0.006(3) -0.013(2) C C4 0.056(4) 0.054(4) 0.047(4) -0.008(3) -0.015(3) -0.003(3) C C5 0.055(4) 0.079(5) 0.064(4) -0.017(4) -0.025(3) -0.009(4) C C6 0.058(4) 0.081(5) 0.063(4) -0.029(4) -0.019(3) -0.016(4) C C7 0.057(4) 0.052(4) 0.051(4) -0.019(3) -0.009(3) -0.018(3) C C8 0.073(4) 0.046(4) 0.042(3) -0.022(3) -0.002(3) -0.017(3) C C9 0.078(4) 0.044(3) 0.057(4) -0.014(3) 0.010(3) -0.021(3) C C10 0.054(4) 0.046(3) 0.049(3) -0.018(3) 0.000(3) -0.014(3) C C11 0.077(4) 0.064(4) 0.047(4) -0.026(4) 0.015(3) -0.016(3) C C12 0.085(5) 0.060(4) 0.049(4) -0.021(4) 0.011(4) -0.003(3) C C13 0.092(5) 0.047(4) 0.068(4) -0.032(4) 0.018(4) -0.009(3) C C14 0.075(4) 0.048(4) 0.056(4) -0.027(3) 0.015(3) -0.020(3) C C15 0.056(3) 0.040(3) 0.042(3) -0.018(3) -0.014(3) -0.009(3) C C16 0.038(3) 0.043(3) 0.046(3) -0.014(3) -0.011(3) -0.007(3) C C17 0.057(4) 0.046(3) 0.061(4) -0.027(3) -0.011(3) -0.006(3) C C18 0.065(4) 0.060(4) 0.063(4) -0.033(3) -0.001(3) 0.001(3) C C19 0.062(4) 0.072(4) 0.044(4) -0.025(3) 0.005(3) -0.004(3) C C20 0.050(3) 0.057(4) 0.041(3) -0.014(3) -0.001(3) -0.008(3) C C21 0.034(3) 0.046(3) 0.037(3) -0.009(2) -0.010(2) -0.004(2) C C22 0.039(2) 0.042(2) 0.033(2) -0.012(1) -0.004(2) -0.008(2) C C23 0.042(2) 0.055(2) 0.048(2) -0.012(2) 0.001(2) -0.021(2) C C24 0.055(2) 0.065(2) 0.061(2) -0.010(2) 0.001(2) -0.032(2) C C25 0.067(3) 0.064(2) 0.065(3) -0.012(2) -0.007(2) -0.034(2) C C26 0.062(2) 0.066(2) 0.073(3) -0.019(2) -0.010(2) -0.036(2) C C27 0.047(2) 0.054(2) 0.054(2) -0.017(2) -0.006(2) -0.022(2) C C28 0.048(2) 0.031(2) 0.034(2) -0.008(1) -0.004(1) -0.010(1) C C29 0.063(2) 0.040(2) 0.033(2) -0.010(1) -0.006(1) -0.006(1) C C30 0.081(2) 0.047(2) 0.039(1) -0.005(2) -0.018(1) -0.008(1) C C31 0.074(2) 0.046(3) 0.056(2) 0.004(2) -0.028(2) -0.021(2) C C32 0.056(2) 0.050(3) 0.063(2) 0.000(2) -0.019(2) -0.026(2) C C33 0.047(2) 0.042(2) 0.049(2) -0.008(1) -0.007(1) -0.018(1) C P1 0.047(1) 0.043(1) 0.047(1) -0.0149(6) -0.0015(6) -0.0025(7) P F1 0.074(2) 0.079(1) 0.086(1) -0.039(1) 0.001(1) 0.019(1) F F2 0.133(3) 0.102(2) 0.082(2) -0.041(1) -0.025(1) -0.033(1) F F3 0.058(1) 0.056(1) 0.105(2) -0.0026(8) -0.0063(8) -0.0050(9) F F4 0.069(1) 0.085(2) 0.084(2) -0.038(1) 0.007(1) 0.015(1) F F5 0.125(2) 0.101(2) 0.077(1) -0.042(1) -0.030(1) -0.024(2) F F6 0.064(1) 0.059(1) 0.124(3) 0.002(1) -0.007(1) -0.007(1) F # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu P 2.197(1) 1_555 1_555 no Cu N1 2.034(4) 1_555 1_555 no Cu N2 2.055(4) 1_555 1_555 no Cu N3 2.159(4) 1_555 1_555 no P C21 1.833(5) 1_555 1_555 no P C22 1.822(4) 1_555 1_555 no P C28 1.835(4) 1_555 1_555 no N1 C3 1.352(6) 1_555 1_555 no N1 C7 1.340(6) 1_555 1_555 no N2 C10 1.345(6) 1_555 1_555 no N2 C14 1.336(6) 1_555 1_555 no N3 C1 1.485(6) 1_555 1_555 no N3 C8 1.494(6) 1_555 1_555 no N3 C15 1.492(6) 1_555 1_555 no C1 C2 1.540(7) 1_555 1_555 no C2 C3 1.497(7) 1_555 1_555 no C3 C4 1.377(7) 1_555 1_555 no C4 C5 1.384(8) 1_555 1_555 no C5 C6 1.377(8) 1_555 1_555 no C6 C7 1.365(8) 1_555 1_555 no C8 C9 1.504(8) 1_555 1_555 no C9 C10 1.521(7) 1_555 1_555 no C10 C11 1.399(7) 1_555 1_555 no C11 C12 1.366(8) 1_555 1_555 no C12 C13 1.358(8) 1_555 1_555 no C13 C14 1.381(8) 1_555 1_555 no C15 C16 1.509(7) 1_555 1_555 no C16 C17 1.387(7) 1_555 1_555 no C16 C21 1.406(7) 1_555 1_555 no C17 C18 1.386(8) 1_555 1_555 no C18 C19 1.370(8) 1_555 1_555 no C19 C20 1.393(8) 1_555 1_555 no C20 C21 1.402(7) 1_555 1_555 no C22 C23 1.389(3) 1_555 1_555 no C22 C27 1.389(3) 1_555 1_555 no C23 C24 1.389(4) 1_555 1_555 no C24 C25 1.375(4) 1_555 1_555 no C25 C26 1.375(4) 1_555 1_555 no C26 C27 1.389(4) 1_555 1_555 no C28 C29 1.389(3) 1_555 1_555 no C28 C33 1.389(3) 1_555 1_555 no C29 C30 1.389(4) 1_555 1_555 no C30 C31 1.375(4) 1_555 1_555 no C31 C32 1.375(4) 1_555 1_555 no C32 C33 1.389(4) 1_555 1_555 no P1 F1 1.580(1) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P Cu N1 125.6(1) 1_555 1_555 1_555 no P Cu N2 122.5(1) 1_555 1_555 1_555 no P Cu N3 97.7(1) 1_555 1_555 1_555 no N1 Cu N2 105.2(2) 1_555 1_555 1_555 no N1 Cu N3 97.9(2) 1_555 1_555 1_555 no N2 Cu N3 100.4(2) 1_555 1_555 1_555 no Cu P C21 102.5(2) 1_555 1_555 1_555 no Cu P C22 124.1(1) 1_555 1_555 1_555 no Cu P C28 116.4(1) 1_555 1_555 1_555 no C21 P C22 106.6(2) 1_555 1_555 1_555 no C21 P C28 102.6(2) 1_555 1_555 1_555 no C22 P C28 102.4(2) 1_555 1_555 1_555 no Cu N1 C3 121.8(3) 1_555 1_555 1_555 no Cu N1 C7 120.0(3) 1_555 1_555 1_555 no C3 N1 C7 118.2(4) 1_555 1_555 1_555 no Cu N2 C10 121.6(3) 1_555 1_555 1_555 no Cu N2 C14 119.7(4) 1_555 1_555 1_555 no C10 N2 C14 118.1(5) 1_555 1_555 1_555 no Cu N3 C1 112.3(3) 1_555 1_555 1_555 no Cu N3 C8 108.1(3) 1_555 1_555 1_555 no Cu N3 C15 111.5(3) 1_555 1_555 1_555 no C1 N3 C8 109.6(4) 1_555 1_555 1_555 no C1 N3 C15 109.9(4) 1_555 1_555 1_555 no C8 N3 C15 105.3(4) 1_555 1_555 1_555 no N3 C1 C2 113.8(4) 1_555 1_555 1_555 no C1 C2 C3 115.9(4) 1_555 1_555 1_555 no N1 C3 C2 118.0(4) 1_555 1_555 1_555 no N1 C3 C4 120.9(5) 1_555 1_555 1_555 no C2 C3 C4 121.0(5) 1_555 1_555 1_555 no C3 C4 C5 120.0(5) 1_555 1_555 1_555 no C4 C5 C6 118.9(5) 1_555 1_555 1_555 no C5 C6 C7 118.3(5) 1_555 1_555 1_555 no N1 C7 C6 123.7(5) 1_555 1_555 1_555 no N3 C8 C9 114.9(5) 1_555 1_555 1_555 no C8 C9 C10 114.2(5) 1_555 1_555 1_555 no N2 C10 C9 118.0(5) 1_555 1_555 1_555 no N2 C10 C11 120.9(5) 1_555 1_555 1_555 no C9 C10 C11 121.0(5) 1_555 1_555 1_555 no C10 C11 C12 119.4(6) 1_555 1_555 1_555 no C11 C12 C13 119.8(6) 1_555 1_555 1_555 no C12 C13 C14 118.4(6) 1_555 1_555 1_555 no N2 C14 C13 123.3(5) 1_555 1_555 1_555 no N3 C15 C16 115.1(4) 1_555 1_555 1_555 no C15 C16 C17 118.6(5) 1_555 1_555 1_555 no C15 C16 C21 122.0(4) 1_555 1_555 1_555 no C17 C16 C21 119.4(5) 1_555 1_555 1_555 no C16 C17 C18 120.8(5) 1_555 1_555 1_555 no C17 C18 C19 120.0(5) 1_555 1_555 1_555 no C18 C19 C20 120.7(5) 1_555 1_555 1_555 no C19 C20 C21 119.8(6) 1_555 1_555 1_555 no P C21 C16 118.6(4) 1_555 1_555 1_555 no P C21 C20 121.8(4) 1_555 1_555 1_555 no C16 C21 C20 119.2(5) 1_555 1_555 1_555 no P C22 C23 123.5(3) 1_555 1_555 1_555 no P C22 C27 118.1(3) 1_555 1_555 1_555 no C23 C22 C27 118.4(3) 1_555 1_555 1_555 no C22 C23 C24 120.7(3) 1_555 1_555 1_555 no C23 C24 C25 119.9(3) 1_555 1_555 1_555 no C24 C25 C26 120.2(4) 1_555 1_555 1_555 no C25 C26 C27 119.9(3) 1_555 1_555 1_555 no C22 C27 C26 120.7(3) 1_555 1_555 1_555 no P C28 C29 119.1(3) 1_555 1_555 1_555 no P C28 C33 122.4(3) 1_555 1_555 1_555 no C29 C28 C33 118.4(3) 1_555 1_555 1_555 no C28 C29 C30 120.7(3) 1_555 1_555 1_555 no C29 C30 C31 119.9(3) 1_555 1_555 1_555 no C30 C31 C32 120.2(4) 1_555 1_555 1_555 no C31 C32 C33 119.9(3) 1_555 1_555 1_555 no C28 C33 C32 120.7(3) 1_555 1_555 1_555 no F1 P1 F2 90.0 1_555 1_555 1_555 no #===END data_[PtCl(L1)][PF6] _database_code_CSD 179668 # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C33 H32 Cl N3 P Pt 1+, F6 P -1' _chemical_formula_sum 'C33 H32 Cl F6 N3 P2 Pt' _chemical_formula_iupac ? _chemical_formula_weight 877.1 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 18.910(3) _cell_length_b 10.098(1) _cell_length_c 19.429(3) _cell_angle_alpha 90 _cell_angle_beta 118.93(1) _cell_angle_gamma 90 _cell_volume 3247.1(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 20 _cell_measurement_theta_max 22 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.06 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.79 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1720.0 _exptl_absorpt_coefficient_mu 10.457 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T_min 0.11 _exptl_absorpt_correction_T_max 0.58 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 6341 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_theta_max 70 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 0 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 6153 _reflns_number_gt 5250 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.027 _refine_ls_wR_factor_ref 0.043 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5250 _refine_ls_number_parameters 288 _refine_ls_goodness_of_fit_ref 1.64 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.022 _refine_diff_density_max 1.58 _refine_diff_density_min -0.93 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _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_type_symbol _atom_site_occupancy Pt 0.31958(1) 0.37176(2) 0.28095(1) 0.0329(1) Uani Pt ? Cl 0.41781(6) 0.45751(12) 0.25765(7) 0.0526(3) Uani Cl ? P 0.40592(5) 0.22741(10) 0.36831(5) 0.0338(2) Uani P ? N1 0.2361(2) 0.5044(3) 0.1978(2) 0.0403(7) Uani N ? N2 0.1210(2) 0.2330(5) 0.0467(2) 0.067(1) Uani N ? N3 0.2197(2) 0.2970(3) 0.2901(2) 0.0377(7) Uani N ? C1 0.1805(3) 0.4069(5) 0.3137(3) 0.048(1) Uani C ? C2 0.1957(3) 0.5466(5) 0.2956(3) 0.049(1) Uani C ? C3 0.1826(2) 0.5649(5) 0.2137(2) 0.047(1) Uani C ? C4 0.1190(3) 0.6355(6) 0.1573(3) 0.066(2) Uani C ? C5 0.1120(4) 0.6467(6) 0.0825(3) 0.072(2) Uani C ? C6 0.1679(3) 0.5878(6) 0.0675(3) 0.061(1) Uani C ? C7 0.2298(3) 0.5181(5) 0.1264(3) 0.051(1) Uani C ? C8 0.1572(2) 0.2452(5) 0.2084(2) 0.0448(9) Uani C ? C9 0.1915(3) 0.1416(5) 0.1771(3) 0.054(1) Uani C ? C10 0.1433(3) 0.1249(5) 0.0889(3) 0.051(1) Uani C ? C11 0.1274(5) -0.0006(7) 0.0574(4) 0.095(2) Uani C ? C12 0.0870(6) -0.0113(11) -0.0251(4) 0.130(2) Uani C ? C13 0.0637(4) 0.1008(10) -0.0686(4) 0.102(2) Uani C ? C14 0.0820(3) 0.2187(9) -0.0321(3) 0.083(2) Uani C ? C15 0.2356(2) 0.1850(5) 0.3457(2) 0.0424(9) Uani C ? C16 0.3017(2) 0.2089(4) 0.4293(2) 0.0400(8) Uani C ? C17 0.2817(3) 0.2138(5) 0.4896(3) 0.047(1) Uani C ? C18 0.3409(3) 0.2281(5) 0.5670(3) 0.054(1) Uani C ? C19 0.4213(3) 0.2344(5) 0.5860(2) 0.053(1) Uani C ? C20 0.4424(2) 0.2294(5) 0.5269(2) 0.0440(9) Uani C ? C21 0.3828(2) 0.2180(4) 0.4483(2) 0.0378(8) Uani C ? C22 0.5135(2) 0.2628(3) 0.4157(2) 0.0381(8) Uani C ? C23 0.5689(2) 0.1625(3) 0.4289(2) 0.0484(8) Uani C ? C24 0.6513(2) 0.1893(4) 0.4712(2) 0.059(1) Uani C ? C25 0.6778(2) 0.3146(3) 0.4998(2) 0.059(1) Uani C ? C26 0.6232(2) 0.4144(4) 0.4869(2) 0.0558(9) Uani C ? C27 0.5407(2) 0.3891(3) 0.4447(2) 0.0460(8) Uani C ? C28 0.3941(2) 0.0637(3) 0.3255(2) 0.0402(9) Uani C ? C29 0.4018(2) 0.0525(3) 0.2582(2) 0.0494(9) Uani C ? C30 0.3867(2) -0.0684(4) 0.2192(2) 0.065(1) Uani C ? C31 0.3643(2) -0.1765(4) 0.2472(2) 0.071(1) Uani C ? C32 0.3566(2) -0.1661(3) 0.3139(3) 0.067(1) Uani C ? C33 0.3714(2) -0.0458(3) 0.3535(2) 0.0514(9) Uani C ? P1 0.9134(1) 0.3868(2) 0.1723(1) 0.0472(6) Uani P 0.68 F1 0.8484(3) 0.3671(7) 0.2001(3) 0.1094(9) Uani F 0.68 F2 0.8525(3) 0.4774(5) 0.1028(2) 0.081(1) Uani F 0.68 F3 0.8796(4) 0.2613(4) 0.1177(2) 0.089(2) Uani F 0.68 F4 0.9783(3) 0.4066(6) 0.1445(4) 0.109(1) Uani F 0.68 F5 0.9742(3) 0.2962(5) 0.2418(3) 0.092(1) Uani F 0.68 F6 0.9471(5) 0.5123(4) 0.2269(2) 0.111(3) Uani F 0.68 P1' 0.9231(3) 0.3911(5) 0.1699(3) 0.0486(6) Uani P 0.32 F1' 0.8785(7) 0.5126(8) 0.1150(5) 0.085(2) Uani F 0.32 F2' 0.8736(7) 0.4126(12) 0.2149(6) 0.0922(8) Uani F 0.32 F3' 0.9911(7) 0.4866(10) 0.2295(6) 0.133(4) Uani F 0.32 F4' 0.9677(6) 0.2696(8) 0.2247(6) 0.084(1) Uani F 0.32 F5' 0.9726(6) 0.3695(13) 0.1248(7) 0.1140(9) Uani F 0.32 F6' 0.8551(5) 0.2956(9) 0.1103(5) 0.091(2) Uani F 0.32 H1C1 0.2013 0.4004 0.3717 0.048 Uani H ? H2C1 0.1208 0.3917 0.2855 0.048 Uani H ? H1C2 0.2530 0.5703 0.3333 0.049 Uani H ? H2C2 0.1585 0.6077 0.3033 0.049 Uani H ? HC4 0.0785 0.6781 0.1694 0.066 Uani H ? HC5 0.0662 0.6977 0.0402 0.072 Uani H ? HC6 0.1639 0.5952 0.0144 0.061 Uani H ? HC7 0.2715 0.4762 0.1158 0.051 Uani H ? H1C8 0.1376 0.3214 0.1708 0.045 Uani H ? H2C8 0.1108 0.2058 0.2124 0.045 Uani H ? H1C9 0.1925 0.0550 0.2025 0.054 Uani H ? H2C9 0.2479 0.1677 0.1912 0.054 Uani H ? HC11 0.1439 -0.0809 0.0918 0.137 Uani H ? HC12 0.0757 -0.1001 -0.0511 0.208 Uani H ? HC13 0.0331 0.0960 -0.1273 0.133 Uani H ? HC14 0.0658 0.3005 -0.0652 0.117 Uani H ? H1C15 0.2512 0.1060 0.3250 0.042 Uani H ? H2C15 0.1845 0.1656 0.3472 0.042 Uani H ? HC17 0.2239 0.2068 0.4767 0.047 Uani H ? HC18 0.3255 0.2339 0.6094 0.054 Uani H ? HC19 0.4641 0.2425 0.6423 0.053 Uani H ? HC20 0.5006 0.2340 0.5406 0.044 Uani H ? HC23 0.5497 0.0714 0.4082 0.057 Uani H ? HC24 0.6913 0.1173 0.4808 0.077 Uani H ? HC25 0.7371 0.3333 0.5302 0.071 Uani H ? HC26 0.6430 0.5053 0.5079 0.070 Uani H ? HC27 0.5010 0.4617 0.4354 0.054 Uani H ? HC29 0.4181 0.1311 0.2378 0.055 Uani H ? HC30 0.3922 -0.0767 0.1707 0.080 Uani H ? HC31 0.3535 -0.2631 0.2190 0.089 Uani H ? HC32 0.3402 -0.2451 0.3339 0.085 Uani H ? HC33 0.3658 -0.0383 0.4019 0.058 Uani H ? 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 _atom_site_aniso_type_symbol Pt 0.0337(1) 0.0352(1) 0.0307(1) 0.0028(1) 0.0162(1) 0.0034(1) Pt Cl 0.0453(5) 0.0634(7) 0.0547(6) -0.0013(4) 0.0286(4) 0.0147(5) Cl P 0.0338(4) 0.0356(5) 0.0316(4) 0.0026(3) 0.0155(3) 0.0033(4) P N1 0.043(2) 0.041(2) 0.032(2) 0.009(1) 0.014(1) 0.007(1) N N2 0.056(2) 0.086(2) 0.048(1) -0.001(2) 0.018(1) 0.015(1) N N3 0.036(2) 0.043(2) 0.034(2) -0.001(1) 0.017(1) -0.001(1) N C1 0.043(2) 0.067(3) 0.040(2) 0.008(2) 0.024(2) 0.002(2) C C2 0.055(2) 0.054(3) 0.040(2) 0.018(2) 0.025(2) -0.001(2) C C3 0.050(2) 0.049(3) 0.042(2) 0.013(2) 0.021(2) 0.005(2) C C4 0.067(3) 0.075(4) 0.054(3) 0.030(3) 0.027(3) 0.012(3) C C5 0.071(3) 0.080(4) 0.052(3) 0.029(3) 0.020(3) 0.026(3) C C6 0.069(3) 0.071(3) 0.040(2) 0.013(3) 0.023(2) 0.012(2) C C7 0.061(3) 0.054(3) 0.041(2) 0.007(2) 0.027(2) 0.008(2) C C8 0.032(2) 0.058(3) 0.037(2) -0.005(2) 0.011(2) -0.002(2) C C9 0.053(2) 0.059(3) 0.038(2) 0.003(2) 0.012(2) -0.006(2) C C10 0.045(2) 0.065(2) 0.041(1) -0.001(1) 0.019(1) -0.003(1) C C11 0.115(3) 0.080(2) 0.057(1) -0.002(2) 0.015(2) -0.024(2) C C12 0.144(4) 0.142(3) 0.060(1) 0.003(4) 0.014(2) -0.044(2) C C13 0.068(3) 0.187(5) 0.042(1) 0.000(3) 0.018(1) -0.014(1) C C14 0.049(2) 0.148(4) 0.046(1) -0.003(2) 0.018(1) 0.022(2) C C15 0.042(2) 0.047(2) 0.038(2) -0.010(2) 0.020(2) 0.005(2) C C16 0.045(2) 0.042(2) 0.035(2) -0.005(2) 0.020(2) 0.002(2) C C17 0.053(2) 0.053(3) 0.046(2) -0.004(2) 0.031(2) 0.005(2) C C18 0.072(3) 0.060(3) 0.041(2) -0.006(2) 0.036(2) 0.003(2) C C19 0.062(3) 0.060(3) 0.031(2) -0.003(2) 0.018(2) 0.002(2) C C20 0.045(2) 0.050(2) 0.035(2) 0.003(2) 0.019(2) 0.004(2) C C21 0.043(2) 0.040(2) 0.031(2) 0.003(2) 0.018(2) 0.002(2) C C22 0.0397(9) 0.041(1) 0.032(1) 0.0034(8) 0.0165(8) 0.001(1) C C23 0.0405(9) 0.052(1) 0.049(2) 0.0085(9) 0.0185(8) -0.001(1) C C24 0.0398(9) 0.071(2) 0.060(2) 0.0081(9) 0.0184(8) 0.000(2) C C25 0.0411(9) 0.078(2) 0.051(2) -0.0038(8) 0.0164(8) -0.001(2) C C26 0.0474(9) 0.062(1) 0.051(2) -0.010(1) 0.018(1) -0.005(2) C C27 0.0453(9) 0.045(1) 0.043(1) -0.0029(8) 0.0177(8) -0.003(1) C C28 0.038(2) 0.041(1) 0.039(1) 0.0039(9) 0.016(1) 0.0020(9) C C29 0.049(2) 0.056(1) 0.044(1) 0.003(1) 0.023(1) -0.007(1) C C30 0.062(2) 0.067(2) 0.061(2) 0.003(1) 0.027(2) -0.021(2) C C31 0.066(2) 0.053(1) 0.081(2) 0.002(1) 0.025(2) -0.021(1) C C32 0.069(2) 0.041(1) 0.080(2) -0.0026(9) 0.027(2) -0.004(1) C C33 0.054(2) 0.039(1) 0.056(1) -0.001(1) 0.023(1) 0.004(1) C P1 0.0494(7) 0.0467(6) 0.0420(6) 0.0032(5) 0.0194(5) 0.0038(5) P F1 0.117(2) 0.119(4) 0.142(3) 0.027(2) 0.102(3) 0.038(2) F F2 0.100(2) 0.076(2) 0.054(1) 0.038(2) 0.027(1) 0.018(1) F F3 0.100(3) 0.0594(8) 0.077(1) -0.001(1) 0.018(2) -0.017(1) F F4 0.096(2) 0.115(4) 0.155(4) 0.009(2) 0.092(2) 0.030(2) F F5 0.109(2) 0.091(2) 0.051(1) 0.046(2) 0.020(1) 0.016(1) F F6 0.125(4) 0.071(1) 0.088(2) 0.000(2) 0.012(2) -0.029(2) F P1' 0.0491(7) 0.0479(6) 0.0452(6) 0.0021(5) 0.0200(5) 0.0036(5) P F1' 0.125(3) 0.0609(9) 0.075(2) 0.029(1) 0.052(2) 0.026(1) F F2' 0.123(3) 0.101(3) 0.085(2) 0.042(2) 0.075(3) 0.026(2) F F3' 0.090(2) 0.100(3) 0.143(3) -0.029(3) 0.004(2) -0.036(2) F F4' 0.105(2) 0.078(2) 0.057(2) 0.041(2) 0.029(1) 0.019(1) F F5' 0.124(3) 0.129(5) 0.142(4) 0.037(2) 0.107(3) 0.039(3) F F6' 0.078(2) 0.072(1) 0.084(1) -0.009(2) 0.008(1) -0.019(1) F # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Cl 2.285(1) 1_555 1_555 no Pt P 2.234(1) 1_555 1_555 no Pt N1 2.105(3) 1_555 1_555 no Pt N3 2.120(3) 1_555 1_555 no P C21 1.808(4) 1_555 1_555 no P C22 1.818(3) 1_555 1_555 no P C28 1.816(3) 1_555 1_555 no N1 C3 1.340(5) 1_555 1_555 no N1 C7 1.341(5) 1_555 1_555 no N2 C10 1.307(6) 1_555 1_555 no N2 C14 1.347(7) 1_555 1_555 no N3 C1 1.524(5) 1_555 1_555 no N3 C8 1.541(5) 1_555 1_555 no N3 C15 1.491(5) 1_555 1_555 no C1 C2 1.514(7) 1_555 1_555 no C2 C3 1.499(6) 1_555 1_555 no C3 C4 1.371(6) 1_555 1_555 no C4 C5 1.399(8) 1_555 1_555 no C5 C6 1.362(8) 1_555 1_555 no C6 C7 1.370(6) 1_555 1_555 no C8 C9 1.505(7) 1_555 1_555 no C9 C10 1.511(6) 1_555 1_555 no C10 C11 1.375(8) 1_555 1_555 no C11 C12 1.408(9) 1_555 1_555 no C12 C13 1.353(13) 1_555 1_555 no C13 C14 1.342(11) 1_555 1_555 no C15 C16 1.514(5) 1_555 1_555 no C16 C17 1.395(6) 1_555 1_555 no C16 C21 1.397(5) 1_555 1_555 no C17 C18 1.380(6) 1_555 1_555 no C18 C19 1.380(7) 1_555 1_555 no C19 C20 1.388(6) 1_555 1_555 no C20 C21 1.397(5) 1_555 1_555 no C22 C23 1.389(3) 1_555 1_555 no C22 C27 1.389(3) 1_555 1_555 no C23 C24 1.392(3) 1_555 1_555 no C24 C25 1.375(3) 1_555 1_555 no C25 C26 1.375(3) 1_555 1_555 no C26 C27 1.392(3) 1_555 1_555 no C28 C29 1.389(3) 1_555 1_555 no C28 C33 1.389(3) 1_555 1_555 no C29 C30 1.392(3) 1_555 1_555 no C30 C31 1.375(3) 1_555 1_555 no C31 C32 1.375(3) 1_555 1_555 no C32 C33 1.392(3) 1_555 1_555 no P1 F1 1.576(2) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl Pt P 91.9(1) 1_555 1_555 1_555 no Cl Pt N1 89.2(1) 1_555 1_555 1_555 no Cl Pt N3 174.0(1) 1_555 1_555 1_555 no P Pt N1 178.7(1) 1_555 1_555 1_555 no P Pt N3 93.3(1) 1_555 1_555 1_555 no N1 Pt N3 85.6(1) 1_555 1_555 1_555 no Pt P C21 107.2(1) 1_555 1_555 1_555 no Pt P C22 119.0(1) 1_555 1_555 1_555 no Pt P C28 111.3(1) 1_555 1_555 1_555 no C21 P C22 104.6(2) 1_555 1_555 1_555 no C21 P C28 108.6(2) 1_555 1_555 1_555 no C22 P C28 105.7(1) 1_555 1_555 1_555 no Pt N1 C3 118.9(3) 1_555 1_555 1_555 no Pt N1 C7 121.2(3) 1_555 1_555 1_555 no C3 N1 C7 119.5(3) 1_555 1_555 1_555 no C10 N2 C14 117.2(6) 1_555 1_555 1_555 no Pt N3 C1 110.4(3) 1_555 1_555 1_555 no Pt N3 C8 107.7(2) 1_555 1_555 1_555 no Pt N3 C15 117.1(2) 1_555 1_555 1_555 no C1 N3 C8 108.4(3) 1_555 1_555 1_555 no C1 N3 C15 107.0(3) 1_555 1_555 1_555 no C8 N3 C15 105.9(3) 1_555 1_555 1_555 no N3 C1 C2 115.6(3) 1_555 1_555 1_555 no C1 C2 C3 114.2(4) 1_555 1_555 1_555 no N1 C3 C2 115.6(3) 1_555 1_555 1_555 no N1 C3 C4 121.4(4) 1_555 1_555 1_555 no C2 C3 C4 123.0(4) 1_555 1_555 1_555 no C3 C4 C5 118.6(5) 1_555 1_555 1_555 no C4 C5 C6 119.5(4) 1_555 1_555 1_555 no C5 C6 C7 119.0(5) 1_555 1_555 1_555 no N1 C7 C6 122.0(4) 1_555 1_555 1_555 no N3 C8 C9 112.8(3) 1_555 1_555 1_555 no C8 C9 C10 113.2(4) 1_555 1_555 1_555 no N2 C10 C9 116.9(4) 1_555 1_555 1_555 no N2 C10 C11 123.7(5) 1_555 1_555 1_555 no C9 C10 C11 119.3(5) 1_555 1_555 1_555 no C10 C11 C12 117.4(7) 1_555 1_555 1_555 no C11 C12 C13 118.7(8) 1_555 1_555 1_555 no C12 C13 C14 119.3(6) 1_555 1_555 1_555 no N2 C14 C13 123.7(7) 1_555 1_555 1_555 no N3 C15 C16 115.4(3) 1_555 1_555 1_555 no C15 C16 C17 119.2(4) 1_555 1_555 1_555 no C15 C16 C21 121.6(3) 1_555 1_555 1_555 no C17 C16 C21 119.0(4) 1_555 1_555 1_555 no C16 C17 C18 120.8(4) 1_555 1_555 1_555 no C17 C18 C19 120.3(4) 1_555 1_555 1_555 no C18 C19 C20 119.7(4) 1_555 1_555 1_555 no C19 C20 C21 120.4(4) 1_555 1_555 1_555 no P C21 C16 117.9(3) 1_555 1_555 1_555 no P C21 C20 122.2(3) 1_555 1_555 1_555 no C16 C21 C20 119.7(4) 1_555 1_555 1_555 no P C22 C23 120.7(2) 1_555 1_555 1_555 no P C22 C27 119.3(2) 1_555 1_555 1_555 no C23 C22 C27 119.8(3) 1_555 1_555 1_555 no C22 C23 C24 119.8(2) 1_555 1_555 1_555 no C23 C24 C25 120.1(2) 1_555 1_555 1_555 no C24 C25 C26 120.4(3) 1_555 1_555 1_555 no C25 C26 C27 120.1(2) 1_555 1_555 1_555 no C22 C27 C26 119.8(2) 1_555 1_555 1_555 no P C28 C29 117.4(2) 1_555 1_555 1_555 no P C28 C33 122.6(2) 1_555 1_555 1_555 no C29 C28 C33 119.8(3) 1_555 1_555 1_555 no C28 C29 C30 119.8(2) 1_555 1_555 1_555 no C29 C30 C31 120.1(2) 1_555 1_555 1_555 no C30 C31 C32 120.4(3) 1_555 1_555 1_555 no C31 C32 C33 120.1(2) 1_555 1_555 1_555 no C28 C33 C32 119.8(2) 1_555 1_555 1_555 no F1 P1 F2 90.0 1_555 1_555 1_555 no #===END