# Copyright The Royal Society of Chemistry, 1998. data_EXW25 #---------------------------------------------------------------- _audit_creation_date '1997-10-02' _audit_creation_method 'by teXsan v1.7' _audit_update_record ; ? ; #---------------------------------------------------------------- _publ_requested_journal 'Dalton Transactions' _publ_contact_author ; Prof. M. A. Bennett Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone '61 2 62493639' _publ_contact_author_fax '61 2 62490750' _publ_contact_author_email 'bennett@rsc.anu.edu.au' loop_ _publ_author_name _publ_author_address 'Martin A. Bennett' ; Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Thomas Dirnberger' ; Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'David C. R. Hockless' ; Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Eric Wenger' ; Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; 'Anthony C. Willis' ; Research School of Chemistry Australian National University Canberra ACT 0200 Australia ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Sheldrick, G.M. (1985). In: "Crystallographic Computing 3" (Eds G.M. Sheldrick, C. Kruger and R. Goddard) Oxford University Press, pp. 175-189. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #---------------------------------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1995)' _computing_structure_solution ; SHELXS86 (Sheldrick, 1985) ; _computing_structure_refinement 'teXsan (MSC, 1995)' _computing_publication_material 'teXsan (MSC, 1995)' #---------------------------------------------------------------- _cell_length_a 12.910(4) _cell_length_b 13.077(3) _cell_length_c 14.724(3) _cell_angle_alpha 74.05(2) _cell_angle_beta 79.12(2) _cell_angle_gamma 65.70(2) _cell_volume 2170(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 14.4 #---------------------------------------------------------------- _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #---------------------------------------------------------------- _exptl_crystal_description 'irregular' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 964.01 _chemical_formula_analytical ? _chemical_formula_sum 'C55 H46 P2 Pt ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _chemical_name_systematic ; (2,2'-biphenyl)platinum(II)bis(triphenylphosphine) ; _exptl_crystal_F_000 968.00 _exptl_absorpt_coefficient_mu 3.331 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.881 _exptl_special_details ; The scan width was (0.80+0.34tan\q)\% with an \w scan speed of 4\% per minute (up to 5 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #---------------------------------------------------------------- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC6S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.33 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 0 0 0 2 0 1 0 2 _diffrn_reflns_number 8057 _reflns_number_total 7681 _reflns_number_observed 6137 _reflns_observed_criterion >3.00\s(I) _diffrn_reflns_av_R_equivalents 0.02108 _diffrn_reflns_av_sigmaI/netI 0.060 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.01416 _diffrn_orient_matrix_UB_12 0.08310 _diffrn_orient_matrix_UB_13 -0.02726 _diffrn_orient_matrix_UB_21 -0.05869 _diffrn_orient_matrix_UB_22 0.00549 _diffrn_orient_matrix_UB_23 -0.03872 _diffrn_orient_matrix_UB_31 -0.06027 _diffrn_orient_matrix_UB_32 0.02150 _diffrn_orient_matrix_UB_33 0.05276 #---------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 110 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 92 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 4 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pt 0 2 -1.703 8.390 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #---------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt(1) 0.18138(1) 0.25573(1) 0.67661(1) 0.03630(4) 1.000 . Uani d ? P(1) 0.31948(9) 0.33372(9) 0.61231(7) 0.0379(3) 1.000 . Uani d ? P(2) 0.11978(9) 0.34922(9) 0.80330(8) 0.0391(3) 1.000 . Uani d ? C(1) 0.1906(3) 0.1923(3) 0.5599(3) 0.042(1) 1.000 . Uani d ? C(1') 0.0822(3) 0.1565(3) 0.7314(3) 0.043(1) 1.000 . Uani d ? C(2) 0.1451(3) 0.1060(3) 0.5762(3) 0.047(1) 1.000 . Uani d ? C(2') 0.0901(3) 0.0833(3) 0.6720(3) 0.048(1) 1.000 . Uani d ? C(3) 0.1418(4) 0.0601(4) 0.5034(3) 0.061(1) 1.000 . Uani d ? C(3') 0.0408(4) 0.0023(4) 0.7041(4) 0.066(2) 1.000 . Uani d ? C(4) 0.1790(4) 0.0986(5) 0.4115(4) 0.076(2) 1.000 . Uani d ? C(4') -0.0172(4) -0.0095(4) 0.7924(4) 0.077(2) 1.000 . Uani d ? C(5) 0.2176(4) 0.1857(4) 0.3930(3) 0.068(2) 1.000 . Uani d ? C(5') -0.0269(4) 0.0610(4) 0.8499(3) 0.071(2) 1.000 . Uani d ? C(6) 0.2238(4) 0.2313(4) 0.4660(3) 0.054(1) 1.000 . Uani d ? C(6') 0.0224(4) 0.1428(3) 0.8197(3) 0.053(1) 1.000 . Uani d ? C(7) 0.4198(3) 0.2819(4) 0.5140(3) 0.043(1) 1.000 . Uani d ? C(8) 0.4811(4) 0.1644(4) 0.5265(3) 0.062(1) 1.000 . Uani d ? C(9) 0.5652(4) 0.1192(4) 0.4587(4) 0.081(2) 1.000 . Uani d ? C(10) 0.5863(5) 0.1904(6) 0.3769(4) 0.089(2) 1.000 . Uani d ? C(11) 0.5246(4) 0.3069(5) 0.3619(3) 0.077(2) 1.000 . Uani d ? C(12) 0.4426(4) 0.3526(4) 0.4308(3) 0.052(1) 1.000 . Uani d ? C(13) 0.4291(3) 0.2990(3) 0.6913(3) 0.044(1) 1.000 . Uani d ? C(14) 0.5211(4) 0.3332(4) 0.6625(3) 0.059(2) 1.000 . Uani d ? C(15) 0.6088(4) 0.2946(4) 0.7184(4) 0.075(2) 1.000 . Uani d ? C(16) 0.6090(4) 0.2196(5) 0.8031(4) 0.084(2) 1.000 . Uani d ? C(17) 0.5207(5) 0.1831(4) 0.8333(4) 0.081(2) 1.000 . Uani d ? C(18) 0.4314(4) 0.2217(4) 0.7770(3) 0.058(1) 1.000 . Uani d ? C(19) 0.2568(3) 0.4894(3) 0.5655(3) 0.039(1) 1.000 . Uani d ? C(20) 0.3019(3) 0.5681(4) 0.5697(3) 0.050(1) 1.000 . Uani d ? C(21) 0.2503(4) 0.6831(4) 0.5274(3) 0.060(1) 1.000 . Uani d ? C(22) 0.1529(4) 0.7206(4) 0.4829(3) 0.063(2) 1.000 . Uani d ? C(23) 0.1064(4) 0.6442(4) 0.4807(3) 0.059(1) 1.000 . Uani d ? C(24) 0.1582(3) 0.5303(3) 0.5211(3) 0.048(1) 1.000 . Uani d ? C(25) 0.1471(3) 0.4795(3) 0.7948(3) 0.042(1) 1.000 . Uani d ? C(26) 0.2415(4) 0.4739(4) 0.8317(3) 0.053(1) 1.000 . Uani d ? C(27) 0.2608(4) 0.5726(4) 0.8251(3) 0.062(2) 1.000 . Uani d ? C(28) 0.1854(5) 0.6774(4) 0.7831(4) 0.072(2) 1.000 . Uani d ? C(29) 0.0925(4) 0.6845(4) 0.7447(4) 0.069(2) 1.000 . Uani d ? C(30) 0.0737(4) 0.5858(4) 0.7510(3) 0.052(1) 1.000 . Uani d ? C(31) 0.1628(3) 0.2647(3) 0.9217(3) 0.045(1) 1.000 . Uani d ? C(32) 0.1457(4) 0.3122(4) 0.9992(3) 0.054(1) 1.000 . Uani d ? C(33) 0.1818(4) 0.2448(5) 1.0856(3) 0.067(2) 1.000 . Uani d ? C(34) 0.2351(4) 0.1278(5) 1.0968(3) 0.074(2) 1.000 . Uani d ? C(35) 0.2537(4) 0.0783(4) 1.0200(3) 0.067(2) 1.000 . Uani d ? C(36) 0.2173(4) 0.1460(4) 0.9334(3) 0.053(1) 1.000 . Uani d ? C(37) -0.0375(3) 0.4110(3) 0.8153(3) 0.041(1) 1.000 . Uani d ? C(38) -0.1016(4) 0.4328(4) 0.8982(3) 0.059(1) 1.000 . Uani d ? C(39) -0.2191(4) 0.4876(5) 0.8995(3) 0.075(2) 1.000 . Uani d ? C(40) -0.2719(4) 0.5223(4) 0.8179(4) 0.071(2) 1.000 . Uani d ? C(41) -0.2091(4) 0.5002(4) 0.7351(3) 0.068(2) 1.000 . Uani d ? C(42) -0.0923(4) 0.4448(4) 0.7338(3) 0.055(1) 1.000 . Uani d ? C(43) 0.562(1) 0.1507(9) 0.1414(7) 0.165(4) 1.000 D Uani d ? C(44) 0.682(1) 0.1099(7) 0.1506(7) 0.166(4) 1.000 D Uani d ? C(45) 0.7152(9) 0.183(1) 0.0807(9) 0.186(8) 1.000 D Uani d ? C(46) 0.658(1) 0.272(1) 0.017(1) 0.219(8) 1.000 D Uani d ? C(47) 0.541(1) 0.312(1) 0.016(1) 0.29(1) 1.000 D Uani d ? C(48) 0.4980(7) 0.2388(9) 0.0829(8) 0.188(5) 1.000 D Uani d ? C(49) 0.521(1) 0.084(1) 0.2127(7) 0.293(8) 1.000 . Uani d ? H(3) 0.1132 0.0007 0.5170 0.073 1.000 . Uiso c ? H(3') 0.0472 -0.0464 0.6642 0.079 1.000 . Uiso c ? H(4) 0.1779 0.0653 0.3620 0.091 1.000 . Uiso c ? H(4') -0.0501 -0.0659 0.8133 0.093 1.000 . Uiso c ? H(5) 0.2406 0.2155 0.3296 0.082 1.000 . Uiso c ? H(5') -0.0675 0.0541 0.9107 0.085 1.000 . Uiso c ? H(6) 0.2517 0.2913 0.4509 0.065 1.000 . Uiso c ? H(6') 0.0150 0.1906 0.8608 0.063 1.000 . Uiso c ? H(8) 0.4652 0.1141 0.5824 0.074 1.000 . Uiso c ? H(9) 0.6082 0.0387 0.4691 0.097 1.000 . Uiso c ? H(10) 0.6438 0.1593 0.3302 0.107 1.000 . Uiso c ? H(11) 0.5382 0.3561 0.3042 0.092 1.000 . Uiso c ? H(12) 0.4016 0.4334 0.4209 0.062 1.000 . Uiso c ? H(14) 0.5230 0.3845 0.6029 0.071 1.000 . Uiso c ? H(15) 0.6701 0.3204 0.6978 0.090 1.000 . Uiso c ? H(16) 0.6705 0.1925 0.8414 0.101 1.000 . Uiso c ? H(17) 0.5204 0.1314 0.8929 0.097 1.000 . Uiso c ? H(18) 0.3711 0.1946 0.7976 0.069 1.000 . Uiso c ? H(20) 0.3684 0.5426 0.6019 0.060 1.000 . Uiso c ? H(21) 0.2823 0.7362 0.5292 0.072 1.000 . Uiso c ? H(22) 0.1176 0.7996 0.4536 0.076 1.000 . Uiso c ? H(23) 0.0380 0.6706 0.4510 0.070 1.000 . Uiso c ? H(24) 0.1255 0.4781 0.5185 0.057 1.000 . Uiso c ? H(26) 0.2934 0.4014 0.8618 0.064 1.000 . Uiso c ? H(27) 0.3262 0.5674 0.8496 0.075 1.000 . Uiso c ? H(28) 0.1971 0.7453 0.7803 0.087 1.000 . Uiso c ? H(29) 0.0414 0.7571 0.7140 0.083 1.000 . Uiso c ? H(30) 0.0093 0.5914 0.7247 0.063 1.000 . Uiso c ? H(32) 0.1083 0.3932 0.9924 0.064 1.000 . Uiso c ? H(33) 0.1698 0.2792 1.1377 0.080 1.000 . Uiso c ? H(34) 0.2593 0.0808 1.1568 0.088 1.000 . Uiso c ? H(35) 0.2916 -0.0026 1.0273 0.080 1.000 . Uiso c ? H(36) 0.2296 0.1115 0.8814 0.064 1.000 . Uiso c ? H(38) -0.0654 0.4101 0.9550 0.071 1.000 . Uiso c ? H(39) -0.2633 0.5012 0.9575 0.090 1.000 . Uiso c ? H(40) -0.3523 0.5619 0.8189 0.085 1.000 . Uiso c ? H(41) -0.2457 0.5228 0.6786 0.081 1.000 . Uiso c ? H(42) -0.0487 0.4296 0.6760 0.066 1.000 . Uiso c ? H(44) 0.7263 0.0465 0.1953 0.200 1.000 . Uiso c ? H(45) 0.7943 0.1677 0.0763 0.224 1.000 . Uiso c ? H(46) 0.6988 0.3107 -0.0306 0.263 1.000 . Uiso c ? H(47) 0.4965 0.3799 -0.0246 0.347 1.000 . Uiso c ? H(48) 0.4191 0.2532 0.0861 0.225 1.000 . Uiso c ? H(49a) 0.4463 0.0969 0.2024 0.351 1.000 . Uiso c ? H(49b) 0.5203 0.1029 0.2709 0.351 1.000 . Uiso c ? H(49c) 0.5691 0.0057 0.2152 0.351 1.000 . Uiso c ? 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 Pt(1) 0.03962(9) 0.03356(9) 0.03917(9) -0.01763(7) -0.00265(7) -0.00801(7) P(1) 0.0374(6) 0.0377(6) 0.0401(6) -0.0163(5) -0.0027(5) -0.0080(5) P(2) 0.0456(7) 0.0365(6) 0.0386(6) -0.0193(5) -0.0034(5) -0.0080(5) C(1) 0.035(2) 0.045(2) 0.048(2) -0.013(2) -0.002(2) -0.019(2) C(1') 0.034(2) 0.035(2) 0.057(2) -0.012(2) -0.003(2) -0.008(2) C(2) 0.037(2) 0.039(2) 0.066(2) -0.011(2) -0.008(2) -0.016(2) C(2') 0.044(3) 0.035(2) 0.065(2) -0.011(2) -0.010(2) -0.015(2) C(3) 0.067(3) 0.056(3) 0.078(3) -0.027(3) -0.005(3) -0.037(3) C(3') 0.075(4) 0.046(3) 0.093(3) -0.038(2) -0.002(3) -0.022(3) C(4) 0.082(4) 0.099(4) 0.071(3) -0.040(3) -0.005(3) -0.050(3) C(4') 0.095(4) 0.062(3) 0.098(4) -0.060(3) 0.013(3) -0.019(3) C(5) 0.070(3) 0.100(4) 0.044(3) -0.034(3) -0.004(3) -0.029(3) C(5') 0.078(4) 0.059(3) 0.081(4) -0.045(3) 0.011(3) -0.005(2) C(6) 0.054(3) 0.069(3) 0.048(2) -0.030(2) -0.004(2) -0.017(2) C(6') 0.061(3) 0.049(3) 0.056(2) -0.028(2) 0.003(2) -0.015(2) C(7) 0.035(2) 0.055(2) 0.049(2) -0.023(2) 0.001(2) -0.022(2) C(8) 0.057(3) 0.055(2) 0.077(3) -0.022(2) -0.002(2) -0.022(3) C(9) 0.056(3) 0.090(4) 0.110(4) -0.022(3) 0.018(3) -0.068(3) C(10) 0.065(4) 0.146(4) 0.088(4) -0.052(4) 0.032(3) -0.081(4) C(11) 0.073(4) 0.137(4) 0.051(3) -0.068(3) 0.018(2) -0.040(3) C(12) 0.052(3) 0.069(3) 0.048(2) -0.036(2) -0.001(2) -0.015(2) C(13) 0.042(2) 0.043(2) 0.045(2) -0.010(2) -0.009(2) -0.012(2) C(14) 0.052(3) 0.064(3) 0.064(3) -0.030(2) -0.008(2) -0.004(2) C(15) 0.058(3) 0.087(4) 0.088(4) -0.032(3) -0.027(3) -0.011(3) C(16) 0.069(4) 0.101(5) 0.084(4) -0.027(3) -0.040(3) -0.008(3) C(17) 0.076(4) 0.086(4) 0.068(4) -0.025(3) -0.034(3) 0.012(3) C(18) 0.056(3) 0.052(3) 0.053(3) -0.016(2) -0.003(2) -0.002(2) C(19) 0.036(2) 0.038(2) 0.036(2) -0.014(2) 0.003(2) -0.005(2) C(20) 0.047(3) 0.047(2) 0.062(3) -0.023(2) -0.012(2) -0.007(2) C(21) 0.067(3) 0.044(2) 0.073(4) -0.027(2) -0.009(2) -0.007(2) C(22) 0.073(3) 0.038(3) 0.067(3) -0.014(2) -0.016(2) 0.000(2) C(23) 0.055(3) 0.049(2) 0.064(3) -0.008(2) -0.020(2) -0.009(2) C(24) 0.047(3) 0.049(2) 0.053(3) -0.019(2) -0.014(2) -0.011(2) C(25) 0.053(3) 0.039(2) 0.041(2) -0.025(2) 0.005(2) -0.014(2) C(26) 0.056(3) 0.057(3) 0.049(3) -0.025(2) -0.004(2) -0.012(2) C(27) 0.078(4) 0.076(3) 0.062(3) -0.054(3) 0.000(3) -0.025(3) C(28) 0.093(4) 0.059(3) 0.086(4) -0.047(3) 0.005(3) -0.028(3) C(29) 0.083(4) 0.037(3) 0.084(4) -0.023(3) 0.001(3) -0.014(3) C(30) 0.053(3) 0.043(2) 0.058(3) -0.017(2) 0.001(2) -0.014(2) C(31) 0.049(3) 0.049(2) 0.041(2) -0.025(2) -0.010(2) -0.001(2) C(32) 0.059(3) 0.061(3) 0.043(2) -0.025(3) -0.005(2) -0.011(2) C(33) 0.072(4) 0.094(3) 0.041(2) -0.043(3) -0.004(2) -0.010(2) C(34) 0.079(4) 0.094(3) 0.048(3) -0.047(3) -0.013(3) 0.013(3) C(35) 0.077(4) 0.061(3) 0.059(3) -0.034(3) -0.019(3) 0.014(2) C(36) 0.063(3) 0.049(2) 0.050(2) -0.025(2) -0.009(2) -0.004(2) C(37) 0.046(2) 0.037(2) 0.045(2) -0.021(2) -0.001(2) -0.012(2) C(38) 0.054(2) 0.079(3) 0.046(2) -0.025(3) 0.001(2) -0.022(3) C(39) 0.053(2) 0.106(4) 0.065(3) -0.028(3) 0.015(2) -0.032(3) C(40) 0.041(3) 0.089(4) 0.076(3) -0.017(3) -0.001(2) -0.023(3) C(41) 0.057(2) 0.082(4) 0.062(3) -0.024(3) -0.018(2) -0.009(3) C(42) 0.057(2) 0.067(3) 0.043(2) -0.025(2) -0.002(2) -0.012(2) C(43) 0.173(8) 0.163(9) 0.169(8) -0.008(6) -0.030(7) -0.130(5) C(44) 0.186(8) 0.114(8) 0.16(1) 0.069(7) -0.117(8) -0.102(7) C(45) 0.19(1) 0.26(2) 0.17(1) -0.09(1) -0.005(9) -0.15(1) C(46) 0.37(2) 0.22(2) 0.15(1) -0.18(2) 0.04(1) -0.093(9) C(47) 0.37(2) 0.40(2) 0.23(2) -0.24(2) 0.08(2) -0.19(1) C(48) 0.112(7) 0.18(1) 0.24(1) 0.084(6) -0.104(7) -0.162(7) C(49) 0.56(2) 0.29(1) 0.16(1) -0.31(1) 0.04(1) -0.074(9) #---------------------------------------------------------------- _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6137 _refine_ls_number_parameters 523 _refine_ls_number_restraints 6 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_obs 0.0298 _refine_ls_wR_factor_all 0.0370 _refine_ls_wR_factor_obs 0.0244 _refine_ls_goodness_of_fit_all 2.138 _refine_ls_goodness_of_fit_obs 1.590 _refine_ls_shift/esd_max 0.0710 _refine_ls_shift/esd_mean 0.1410 _refine_diff_density_min -0.79 _refine_diff_density_max 0.83 #---------------------------------------------------------------- _geom_special_details ; ? ; 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(1) P(1) 2.333(1) . . yes Pt(1) P(2) 2.345(1) . . yes Pt(1) C(1) 2.068(5) . . yes Pt(1) C(1') 2.092(5) . . yes P(1) C(7) 1.828(5) . . yes P(1) C(13) 1.834(5) . . yes P(1) C(19) 1.832(5) . . yes P(2) C(25) 1.844(5) . . yes P(2) C(31) 1.836(5) . . yes P(2) C(37) 1.844(5) . . yes C(1) C(2) 1.421(6) . . yes C(1) C(6) 1.388(7) . . yes C(1') C(2') 1.427(6) . . yes C(1') C(6') 1.388(6) . . yes C(2) C(2') 1.466(7) . . yes C(2) C(3) 1.379(7) . . yes C(2') C(3') 1.384(7) . . yes C(3) C(4) 1.377(8) . . yes C(3) H(3) 0.95 . . no C(3') C(4') 1.375(8) . . yes C(3') H(3') 0.95 . . no C(4) C(5) 1.366(8) . . yes C(4) H(4) 0.95 . . no C(4') C(5') 1.371(8) . . yes C(4') H(4') 0.95 . . no C(5) C(6) 1.393(7) . . yes C(5) H(5) 0.95 . . no C(5') C(6') 1.392(7) . . yes C(5') H(5') 0.95 . . no C(6) H(6) 0.95 . . no C(6') H(6') 0.95 . . no C(7) C(8) 1.386(7) . . yes C(7) C(12) 1.380(6) . . yes C(8) C(9) 1.382(7) . . yes C(8) H(8) 0.95 . . no C(9) C(10) 1.363(9) . . yes C(9) H(9) 0.95 . . no C(10) C(11) 1.374(9) . . yes C(10) H(10) 0.95 . . no C(11) C(12) 1.383(7) . . yes C(11) H(11) 0.95 . . no C(12) H(12) 0.95 . . no C(13) C(14) 1.391(7) . . yes C(13) C(18) 1.379(6) . . yes C(14) C(15) 1.366(7) . . yes C(14) H(14) 0.95 . . no C(15) C(16) 1.359(8) . . yes C(15) H(15) 0.95 . . no C(16) C(17) 1.365(8) . . yes C(16) H(16) 0.95 . . no C(17) C(18) 1.387(7) . . yes C(17) H(17) 0.95 . . no C(18) H(18) 0.95 . . no C(19) C(20) 1.395(6) . . yes C(19) C(24) 1.378(6) . . yes C(20) C(21) 1.382(7) . . yes C(20) H(20) 0.95 . . no C(21) C(22) 1.370(7) . . yes C(21) H(21) 0.95 . . no C(22) C(23) 1.371(7) . . yes C(22) H(22) 0.95 . . no C(23) C(24) 1.365(7) . . yes C(23) H(23) 0.95 . . no C(24) H(24) 0.95 . . no C(25) C(26) 1.393(7) . . yes C(25) C(30) 1.378(6) . . yes C(26) C(27) 1.387(7) . . yes C(26) H(26) 0.95 . . no C(27) C(28) 1.367(8) . . yes C(27) H(27) 0.95 . . no C(28) C(29) 1.379(8) . . yes C(28) H(28) 0.95 . . no C(29) C(30) 1.385(7) . . yes C(29) H(29) 0.95 . . no C(30) H(30) 0.95 . . no C(31) C(32) 1.386(7) . . yes C(31) C(36) 1.390(7) . . yes C(32) C(33) 1.371(7) . . yes C(32) H(32) 0.95 . . no C(33) C(34) 1.372(8) . . yes C(33) H(33) 0.95 . . no C(34) C(35) 1.387(8) . . yes C(34) H(34) 0.95 . . no C(35) C(36) 1.376(7) . . yes C(35) H(35) 0.95 . . no C(36) H(36) 0.95 . . no C(37) C(38) 1.368(6) . . yes C(37) C(42) 1.381(6) . . yes C(38) C(39) 1.385(7) . . yes C(38) H(38) 0.95 . . no C(39) C(40) 1.367(8) . . yes C(39) H(39) 0.95 . . no C(40) C(41) 1.361(7) . . yes C(40) H(40) 0.95 . . no C(41) C(42) 1.378(7) . . yes C(41) H(41) 0.95 . . no C(42) H(42) 0.95 . . no C(43) C(44) 1.43(1) . . yes C(43) C(48) 1.30(1) . . yes C(43) C(49) 1.34(1) . . yes C(44) C(45) 1.34(1) . . yes C(44) H(44) 0.95 . . no C(45) C(46) 1.32(1) . . yes C(45) H(45) 0.95 . . no C(46) C(47) 1.38(2) . . yes C(46) H(46) 0.95 . . no C(47) C(48) 1.38(2) . . yes C(47) H(47) 0.95 . . no C(48) H(48) 0.95 . . no C(49) H(49a) 0.94 . . no C(49) H(49b) 0.95 . . no C(49) H(49c) 0.95 . . 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(1) Pt(1) P(2) 94.19(5) . . . yes P(1) Pt(1) C(1) 95.1(1) . . . yes P(1) Pt(1) C(1') 169.3(1) . . . yes P(2) Pt(1) C(1) 165.0(1) . . . yes P(2) Pt(1) C(1') 92.9(1) . . . yes C(1) Pt(1) C(1') 79.7(2) . . . yes Pt(1) P(1) C(7) 119.3(2) . . . yes Pt(1) P(1) C(13) 114.9(2) . . . yes Pt(1) P(1) C(19) 112.4(2) . . . yes C(7) P(1) C(13) 95.4(2) . . . yes C(7) P(1) C(19) 102.9(2) . . . yes C(13) P(1) C(19) 110.2(2) . . . yes Pt(1) P(2) C(25) 120.0(2) . . . yes Pt(1) P(2) C(31) 118.5(2) . . . yes Pt(1) P(2) C(37) 108.6(2) . . . yes C(25) P(2) C(31) 102.3(2) . . . yes C(25) P(2) C(37) 99.3(2) . . . yes C(31) P(2) C(37) 105.8(2) . . . yes Pt(1) C(1) C(2) 115.7(4) . . . yes Pt(1) C(1) C(6) 128.5(4) . . . yes C(2) C(1) C(6) 115.4(5) . . . yes Pt(1) C(1') C(2') 113.4(4) . . . yes Pt(1) C(1') C(6') 129.3(4) . . . yes C(2') C(1') C(6') 116.8(5) . . . yes C(1) C(2) C(2') 114.0(5) . . . yes C(1) C(2) C(3) 121.4(5) . . . yes C(2') C(2) C(3) 124.2(5) . . . yes C(1') C(2') C(2) 115.8(5) . . . yes C(1') C(2') C(3') 119.9(5) . . . yes C(2) C(2') C(3') 124.2(5) . . . yes C(2) C(3) C(4) 121.4(5) . . . yes C(2) C(3) H(3) 119.3 . . . no C(4) C(3) H(3) 119.3 . . . no C(2') C(3') C(4') 121.7(6) . . . yes C(2') C(3') H(3') 119.2 . . . no C(4') C(3') H(3') 119.2 . . . no C(3) C(4) C(5) 118.4(5) . . . yes C(3) C(4) H(4) 120.8 . . . no C(5) C(4) H(4) 120.8 . . . no C(3') C(4') C(5') 119.2(5) . . . yes C(3') C(4') H(4') 120.4 . . . no C(5') C(4') H(4') 120.4 . . . no C(4) C(5) C(6) 120.9(6) . . . yes C(4) C(5) H(5) 119.6 . . . no C(6) C(5) H(5) 119.6 . . . no C(4') C(5') C(6') 120.3(6) . . . yes C(4') C(5') H(5') 119.8 . . . no C(6') C(5') H(5') 119.8 . . . no C(1) C(6) C(5) 122.4(5) . . . yes C(1) C(6) H(6) 118.8 . . . no C(5) C(6) H(6) 118.8 . . . no C(1') C(6') C(5') 122.0(5) . . . yes C(1') C(6') H(6') 119.0 . . . no C(5') C(6') H(6') 119.0 . . . no P(1) C(7) C(8) 117.4(4) . . . yes P(1) C(7) C(12) 124.2(4) . . . yes C(8) C(7) C(12) 118.3(5) . . . yes C(7) C(8) C(9) 120.9(6) . . . yes C(7) C(8) H(8) 119.5 . . . no C(9) C(8) H(8) 119.5 . . . no C(8) C(9) C(10) 119.9(6) . . . yes C(8) C(9) H(9) 120.0 . . . no C(10) C(9) H(9) 120.0 . . . no C(9) C(10) C(11) 120.2(6) . . . yes C(9) C(10) H(10) 119.9 . . . no C(11) C(10) H(10) 119.9 . . . no C(10) C(11) C(12) 119.9(6) . . . yes C(10) C(11) H(11) 120.0 . . . no C(12) C(11) H(11) 120.0 . . . no C(7) C(12) C(11) 120.7(6) . . . yes C(7) C(12) H(12) 119.6 . . . no C(11) C(12) H(12) 119.6 . . . no P(1) C(13) C(14) 122.4(4) . . . yes P(1) C(13) C(18) 119.3(4) . . . yes C(14) C(13) C(18) 117.5(5) . . . yes C(13) C(14) C(15) 121.3(5) . . . yes C(13) C(14) H(14) 119.4 . . . no C(15) C(14) H(14) 119.4 . . . no C(14) C(15) C(16) 120.4(6) . . . yes C(14) C(15) H(15) 119.8 . . . no C(16) C(15) H(15) 119.8 . . . no C(15) C(16) C(17) 120.0(6) . . . yes C(15) C(16) H(16) 120.0 . . . no C(17) C(16) H(16) 120.0 . . . no C(16) C(17) C(18) 120.0(6) . . . yes C(16) C(17) H(17) 120.0 . . . no C(18) C(17) H(17) 120.0 . . . no C(13) C(18) C(17) 120.8(6) . . . yes C(13) C(18) H(18) 119.6 . . . no C(17) C(18) H(18) 119.6 . . . no P(1) C(19) C(20) 125.4(4) . . . yes P(1) C(19) C(24) 116.4(4) . . . yes C(20) C(19) C(24) 118.1(5) . . . yes C(19) C(20) C(21) 120.3(5) . . . yes C(19) C(20) H(20) 119.9 . . . no C(21) C(20) H(20) 119.9 . . . no C(20) C(21) C(22) 120.0(5) . . . yes C(20) C(21) H(21) 120.0 . . . no C(22) C(21) H(21) 120.0 . . . no C(21) C(22) C(23) 120.0(5) . . . yes C(21) C(22) H(22) 120.0 . . . no C(23) C(22) H(22) 120.0 . . . no C(22) C(23) C(24) 120.2(5) . . . yes C(22) C(23) H(23) 119.9 . . . no C(24) C(23) H(23) 119.9 . . . no C(19) C(24) C(23) 121.4(5) . . . yes C(19) C(24) H(24) 119.3 . . . no C(23) C(24) H(24) 119.3 . . . no P(2) C(25) C(26) 121.6(4) . . . yes P(2) C(25) C(30) 120.3(4) . . . yes C(26) C(25) C(30) 118.1(5) . . . yes C(25) C(26) C(27) 121.0(5) . . . yes C(25) C(26) H(26) 119.5 . . . no C(27) C(26) H(26) 119.5 . . . no C(26) C(27) C(28) 119.8(6) . . . yes C(26) C(27) H(27) 120.1 . . . no C(28) C(27) H(27) 120.1 . . . no C(27) C(28) C(29) 120.1(6) . . . yes C(27) C(28) H(28) 119.9 . . . no C(29) C(28) H(28) 119.9 . . . no C(28) C(29) C(30) 119.9(6) . . . yes C(28) C(29) H(29) 120.0 . . . no C(30) C(29) H(29) 120.0 . . . no C(25) C(30) C(29) 121.1(5) . . . yes C(25) C(30) H(30) 119.5 . . . no C(29) C(30) H(30) 119.5 . . . no P(2) C(31) C(32) 123.9(4) . . . yes P(2) C(31) C(36) 117.7(4) . . . yes C(32) C(31) C(36) 118.3(5) . . . yes C(31) C(32) C(33) 121.3(5) . . . yes C(31) C(32) H(32) 119.3 . . . no C(33) C(32) H(32) 119.3 . . . no C(32) C(33) C(34) 120.0(6) . . . yes C(32) C(33) H(33) 120.0 . . . no C(34) C(33) H(33) 120.0 . . . no C(33) C(34) C(35) 119.6(6) . . . yes C(33) C(34) H(34) 120.2 . . . no C(35) C(34) H(34) 120.2 . . . no C(34) C(35) C(36) 120.3(6) . . . yes C(34) C(35) H(35) 119.9 . . . no C(36) C(35) H(35) 119.9 . . . no C(31) C(36) C(35) 120.4(5) . . . yes C(31) C(36) H(36) 119.8 . . . no C(35) C(36) H(36) 119.8 . . . no P(2) C(37) C(38) 123.8(4) . . . yes P(2) C(37) C(42) 117.3(4) . . . yes C(38) C(37) C(42) 118.7(5) . . . yes C(37) C(38) C(39) 120.1(5) . . . yes C(37) C(38) H(38) 119.9 . . . no C(39) C(38) H(38) 119.9 . . . no C(38) C(39) C(40) 120.4(6) . . . yes C(38) C(39) H(39) 119.8 . . . no C(40) C(39) H(39) 119.8 . . . no C(39) C(40) C(41) 120.0(6) . . . yes C(39) C(40) H(40) 120.0 . . . no C(41) C(40) H(40) 120.0 . . . no C(40) C(41) C(42) 119.7(6) . . . yes C(40) C(41) H(41) 120.2 . . . no C(42) C(41) H(41) 120.2 . . . no C(37) C(42) C(41) 121.1(5) . . . yes C(37) C(42) H(42) 119.5 . . . no C(41) C(42) H(42) 119.5 . . . no C(44) C(43) C(48) 130(1) . . . yes C(44) C(43) C(49) 106(2) . . . yes C(48) C(43) C(49) 124(2) . . . yes C(43) C(44) C(45) 103(1) . . . yes C(43) C(44) H(44) 128.8 . . . no C(45) C(44) H(44) 128.3 . . . no C(44) C(45) C(46) 132(1) . . . yes C(44) C(45) H(45) 114.6 . . . no C(46) C(45) H(45) 113.8 . . . no C(45) C(46) C(47) 122(2) . . . yes C(45) C(46) H(46) 119.2 . . . no C(47) C(46) H(46) 118.5 . . . no C(46) C(47) C(48) 111(2) . . . yes C(46) C(47) H(47) 124.8 . . . no C(48) C(47) H(47) 124.3 . . . no C(43) C(48) C(47) 122(1) . . . yes C(43) C(48) H(48) 118.8 . . . no C(47) C(48) H(48) 119.4 . . . no C(43) C(49) H(49a) 109.7 . . . no C(43) C(49) H(49b) 109.4 . . . no C(43) C(49) H(49c) 109.2 . . . no H(49a) C(49) H(49b) 109.9 . . . no H(49a) C(49) H(49c) 109.6 . . . no H(49b) C(49) H(49c) 109.0 . . . no #---------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(2) C(23) 3.565(7) . 2_566 no C(3) C(9) 3.592(9) . 2_656 no C(10) C(49) 3.47(2) . . no C(16) C(47) 3.50(2) . 1_556 no C(36) C(44) 3.54(1) . 2_656 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 Pt(1) P(1) C(7) C(8) . . . . -53.7(5) no Pt(1) P(1) C(7) C(12) . . . . 130.0(4) no Pt(1) P(1) C(13) C(14) . . . . 176.4(4) no Pt(1) P(1) C(13) C(18) . . . . 6.7(5) no Pt(1) P(1) C(19) C(20) . . . . 143.7(4) no Pt(1) P(1) C(19) C(24) . . . . -37.6(4) no Pt(1) P(2) C(25) C(26) . . . . -95.4(4) no Pt(1) P(2) C(25) C(30) . . . . 84.3(4) no Pt(1) P(2) C(31) C(32) . . . . 170.6(4) no Pt(1) P(2) C(31) C(36) . . . . -8.3(5) no Pt(1) P(2) C(37) C(38) . . . . 154.7(4) no Pt(1) P(2) C(37) C(42) . . . . -30.3(4) no Pt(1) C(1) C(2) C(2') . . . . 4.9(6) no Pt(1) C(1) C(2) C(3) . . . . 177.3(4) no Pt(1) C(1) C(6) C(5) . . . . -174.9(4) no Pt(1) C(1') C(2') C(2) . . . . -12.1(6) no Pt(1) C(1') C(2') C(3') . . . . 172.0(4) no Pt(1) C(1') C(6') C(5') . . . . -171.0(4) no P(1) Pt(1) P(2) C(25) . . . . 21.6(2) no P(1) Pt(1) P(2) C(31) . . . . -104.7(2) no P(1) Pt(1) P(2) C(37) . . . . 134.7(2) no P(1) Pt(1) C(1) C(2) . . . . 161.7(4) no P(1) Pt(1) C(1) C(6) . . . . -26.1(5) no P(1) Pt(1) C(1') C(2') . . . . -51(1) no P(1) Pt(1) C(1') C(6') . . . . 121.2(7) no P(1) C(7) C(8) C(9) . . . . -174.7(5) no P(1) C(7) C(12) C(11) . . . . 176.3(4) no P(1) C(13) C(14) C(15) . . . . -171.9(5) no P(1) C(13) C(18) C(17) . . . . 172.3(5) no P(1) C(19) C(20) C(21) . . . . 176.5(4) no P(1) C(19) C(24) C(23) . . . . -177.7(4) no P(2) Pt(1) P(1) C(7) . . . . 172.1(2) no P(2) Pt(1) P(1) C(13) . . . . 59.7(2) no P(2) Pt(1) P(1) C(19) . . . . -67.4(2) no P(2) Pt(1) C(1) C(2) . . . . -70.3(7) no P(2) Pt(1) C(1) C(6) . . . . 101.9(7) no P(2) Pt(1) C(1') C(2') . . . . 178.0(3) no P(2) Pt(1) C(1') C(6') . . . . -10.2(5) no P(2) C(25) C(26) C(27) . . . . -179.8(4) no P(2) C(25) C(30) C(29) . . . . 179.5(4) no P(2) C(31) C(32) C(33) . . . . -178.6(4) no P(2) C(31) C(36) C(35) . . . . 178.6(4) no P(2) C(37) C(38) C(39) . . . . 174.9(5) no P(2) C(37) C(42) C(41) . . . . -174.7(5) no C(1) Pt(1) P(1) C(7) . . . . -19.7(2) no C(1) Pt(1) P(1) C(13) . . . . -132.1(2) no C(1) Pt(1) P(1) C(19) . . . . 100.8(2) no C(1) Pt(1) P(2) C(25) . . . . -106.5(6) no C(1) Pt(1) P(2) C(31) . . . . 127.1(6) no C(1) Pt(1) P(2) C(37) . . . . 6.6(6) no C(1) Pt(1) C(1') C(2') . . . . 11.2(4) no C(1) Pt(1) C(1') C(6') . . . . -177.0(5) no C(1) C(2) C(2') C(1') . . . . 4.9(7) no C(1) C(2) C(2') C(3') . . . . -179.4(5) no C(1) C(2) C(3) C(4) . . . . -2.1(9) no C(1) C(6) C(5) C(4) . . . . -1(1) no C(1') Pt(1) P(1) C(7) . . . . 40.8(8) no C(1') Pt(1) P(1) C(13) . . . . -71.6(8) no C(1') Pt(1) P(1) C(19) . . . . 161.4(8) no C(1') Pt(1) P(2) C(25) . . . . -166.4(2) no C(1') Pt(1) P(2) C(31) . . . . 67.2(2) no C(1') Pt(1) P(2) C(37) . . . . -53.4(2) no C(1') Pt(1) C(1) C(2) . . . . -8.8(4) no C(1') Pt(1) C(1) C(6) . . . . 163.4(5) no C(1') C(2') C(2) C(3) . . . . -167.3(5) no C(1') C(2') C(3') C(4') . . . . 0.5(9) no C(1') C(6') C(5') C(4') . . . . 0(1) no C(2) C(1) C(6) C(5) . . . . -2.7(8) no C(2) C(2') C(1') C(6') . . . . 175.0(5) no C(2) C(2') C(3') C(4') . . . . -175.0(6) no C(2) C(3) C(4) C(5) . . . . -1(1) no C(2') C(1') C(6') C(5') . . . . 0.5(8) no C(2') C(2) C(1) C(6) . . . . -168.4(5) no C(2') C(2) C(3) C(4) . . . . 169.5(6) no C(2') C(3') C(4') C(5') . . . . 0(1) no C(3) C(2) C(1) C(6) . . . . 4.0(8) no C(3) C(2) C(2') C(3') . . . . 8.5(9) no C(3) C(4) C(5) C(6) . . . . 3(1) no C(3') C(2') C(1') C(6') . . . . -0.9(8) no C(3') C(4') C(5') C(6') . . . . -1(1) no C(7) P(1) C(13) C(14) . . . . 50.6(5) no C(7) P(1) C(13) C(18) . . . . -119.1(5) no C(7) P(1) C(19) C(20) . . . . -86.7(5) no C(7) P(1) C(19) C(24) . . . . 92.0(4) no C(7) C(8) C(9) C(10) . . . . -2(1) no C(7) C(12) C(11) C(10) . . . . -1.7(9) no C(8) C(7) P(1) C(13) . . . . 68.9(4) no C(8) C(7) P(1) C(19) . . . . -179.0(4) no C(8) C(7) C(12) C(11) . . . . 0.1(8) no C(8) C(9) C(10) C(11) . . . . 0(1) no C(9) C(8) C(7) C(12) . . . . 1.8(9) no C(9) C(10) C(11) C(12) . . . . 2(1) no C(12) C(7) P(1) C(13) . . . . -107.3(5) no C(12) C(7) P(1) C(19) . . . . 4.8(5) no C(13) P(1) C(19) C(20) . . . . 14.1(5) no C(13) P(1) C(19) C(24) . . . . -167.2(4) no C(13) C(14) C(15) C(16) . . . . 1(1) no C(13) C(18) C(17) C(16) . . . . -2(1) no C(14) C(13) P(1) C(19) . . . . -55.3(5) no C(14) C(13) C(18) C(17) . . . . 2.1(9) no C(14) C(15) C(16) C(17) . . . . -1(1) no C(15) C(14) C(13) C(18) . . . . -2.0(9) no C(15) C(16) C(17) C(18) . . . . 1(1) no C(18) C(13) P(1) C(19) . . . . 135.0(4) no C(19) C(20) C(21) C(22) . . . . 1.5(9) no C(19) C(24) C(23) C(22) . . . . 0.7(9) no C(20) C(19) C(24) C(23) . . . . 1.1(8) no C(20) C(21) C(22) C(23) . . . . 0(1) no C(21) C(20) C(19) C(24) . . . . -2.1(8) no C(21) C(22) C(23) C(24) . . . . -1(1) no C(25) P(2) C(31) C(32) . . . . 36.2(5) no C(25) P(2) C(31) C(36) . . . . -142.7(4) no C(25) P(2) C(37) C(38) . . . . -79.1(5) no C(25) P(2) C(37) C(42) . . . . 95.9(4) no C(25) C(26) C(27) C(28) . . . . 1.0(9) no C(25) C(30) C(29) C(28) . . . . -0.3(9) no C(26) C(25) P(2) C(31) . . . . 38.1(5) no C(26) C(25) P(2) C(37) . . . . 146.7(4) no C(26) C(25) C(30) C(29) . . . . -0.7(8) no C(26) C(27) C(28) C(29) . . . . -2(1) no C(27) C(26) C(25) C(30) . . . . 0.4(8) no C(27) C(28) C(29) C(30) . . . . 2(1) no C(30) C(25) P(2) C(31) . . . . -142.1(4) no C(30) C(25) P(2) C(37) . . . . -33.6(5) no C(31) P(2) C(37) C(38) . . . . 26.6(5) no C(31) P(2) C(37) C(42) . . . . -158.4(4) no C(31) C(32) C(33) C(34) . . . . -0.5(9) no C(31) C(36) C(35) C(34) . . . . 0.7(9) no C(32) C(31) P(2) C(37) . . . . -67.4(5) no C(32) C(31) C(36) C(35) . . . . -0.3(8) no C(32) C(33) C(34) C(35) . . . . 1(1) no C(33) C(32) C(31) C(36) . . . . 0.2(8) no C(33) C(34) C(35) C(36) . . . . -1(1) no C(36) C(31) P(2) C(37) . . . . 113.7(4) no C(37) C(38) C(39) C(40) . . . . -1(1) no C(37) C(42) C(41) C(40) . . . . 0(1) no C(38) C(37) C(42) C(41) . . . . 0.5(9) no C(38) C(39) C(40) C(41) . . . . 2(1) no C(39) C(38) C(37) C(42) . . . . 0.0(9) no C(39) C(40) C(41) C(42) . . . . -1(1) no C(43) C(44) C(45) C(46) . . . . 0(2) no C(43) C(48) C(47) C(46) . . . . 5(3) no C(44) C(43) C(48) C(47) . . . . -1(2) no C(44) C(45) C(46) C(47) . . . . 4(4) no C(45) C(44) C(43) C(48) . . . . -2(2) no C(45) C(44) C(43) C(49) . . . . -177(1) no C(45) C(46) C(47) C(48) . . . . -7(3) no C(47) C(48) C(43) C(49) . . . . 174(2) no #---------------------------------------------------------------- #==END