#Copyright The Royal Society of Chemistry, 1998 data_[AG(1_2_3-TRIZ)(PPH3)2] #------------------------------------------------------------------ _publ_requested_journal 'J. Chem. Soc. Dalton Trans.' _publ_contact_author ; Kenji Nomiya Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-12, Japan ; _publ_contact_letter ; Dear Sir; We submitted an article to J. Chem. Soc. Dalton Trans. and deposit crystal data in CIF file. Sincerely, Noriko Chikaraishi Kasuga ; _publ_requested_coeditor_name ? _publ_contact_author_phone '+81-463-4111 (Ext. 2717)' _publ_contact_author_fax '+81-463-9684' _publ_contact_author_email 'nomiya@info.kanagawa-u.ac.jp' loop_ _publ_author_name _publ_author_address 'Kenji Nomiya' ; Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-12, Japan ; 'Kazuhiro Tsuda' ; Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-12, Japan ; 'Noriko Chikaraishi Kasuga' ; Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-12, Japan ; _publ_section_title ; Syntheses, X-ray characteriazation of helical polymer complexes [Ag(1,2,3-triz)(PPh3)2]n and [Ag(1,2,4-triz)(PPh3)2]n and their antimicrobial activities ; _publ_section_abstract ; ; _publ_section_experimental ; ; _publ_section_comment ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; #------------------------------------------------------------------------------ _audit_creation_date 'Sat Mar 8 14:52:45 1997' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution ? _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #------------------------------------------------------------------------------ _cell_length_a 23.792(4) _cell_length_b 15.651(6) _cell_length_c 9.119(5) _cell_angle_alpha 90 _cell_angle_beta 100.06(3) _cell_angle_gamma 90 _cell_volume 3343(2) _cell_formula_units_Z 4.00 _cell_measurement_temperature 23.0 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 20.3 _cell_measurement_theta_max 24.6 #------------------------------------------------------------------------------ _chemical_formula_sum 'C38 H32 N3 P2 Ag' _chemical_formula_weight 700.51 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c ' _symmetry_Int_Tables_number 9 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' +x, +y, +z' ' +x, -y,1/2+z' ' +x, -y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.39 _exptl_crystal_density_measured 'not measured' _exptl_crystal_F000 1432.00 _exptl_absorpt_coefficient_mu 0.7276 _exptl_absorpt_correction_type empirical #_exptl_absorpt_process_descript psi-scan _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.925 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 23.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC5S' _diffrn_measurement_method 'omega scans with profile analysis' _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 1.63 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 3 -1 -4 -2 -1 -5 -1 1 _diffrn_reflns_number 4083 _diffrn_reflns_av_R_equivalents 0.044 #_diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 0 _diffrn_theta_min ? _diffrn_reflns_theta_max 27.5064 _diffrn_reflns_reduction_process ? #_diffrn_orient_matrix_11 -0.03757 #_diffrn_orient_matrix_12 0.02885 #_diffrn_orient_matrix_13 -0.03328 #_diffrn_orient_matrix_21 -0.01881 #_diffrn_orient_matrix_22 -0.05699 #_diffrn_orient_matrix_23 -0.01969 #_diffrn_orient_matrix_31 -0.00756 #_diffrn_orient_matrix_32 -0.00155 #_diffrn_orient_matrix_33 0.10445 _reflns_number_total 3989 _reflns_number_observed 2770 _reflns_observed_criterion 'I>1.5sigma I' #------------------------------------------------------------------------------ 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 0 152 0.003 0.002 'International Tables' H 0 128 0.000 0.000 'International Tables' N 0 12 0.006 0.003 'International Tables' P 0 8 0.102 0.094 'International Tables' Ag 0 4 -0.897 1.101 'International Tables' #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment 'refile iso' _refine_ls_extinction_method none _refine_ls_extinction_coef 0.00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2770 _refine_ls_number_parameters 399 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0520 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0340 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.330 _refine_ls_shift/esd_max 0.0320 _refine_ls_shift/esd_mean ? _refine_diff_density_min -0.6364 _refine_diff_density_max 0.7766 #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Ag 0.1930 0.13725(4) 0.8350 0.0381 Uij ? ? P1 0.0993(1) 0.2017(2) 0.8432(3) 0.0371 Uij ? ? P2 0.2785(1) 0.2122(2) 0.9793(3) 0.0411 Uij ? ? N1 0.1938(3) -0.0034(4) 0.9182(8) 0.0395 Uij ? ? N2 0.1808(3) -0.0216(5) 1.0528(8) 0.0422 Uij ? ? N3 0.2031(3) 0.0971(5) 0.5954(8) 0.0457 Uij ? ? C1 0.0862(4) 0.2226(6) 1.0320(10) 0.0382 Uij ? ? C2 0.0660(5) 0.2998(8) 1.080(1) 0.0565 Uij ? ? C3 0.0593(5) 0.3114(8) 1.227(1) 0.0789 Uij ? ? C4 0.0736(5) 0.2454(9) 1.324(1) 0.0684 Uij ? ? C5 0.0929(4) 0.1690(8) 1.281(1) 0.0622 Uij ? ? C6 0.0997(4) 0.1569(7) 1.136(1) 0.0534 Uij ? ? C7 0.0395(4) 0.1362(6) 0.7671(9) 0.0401 Uij ? ? C8 -0.0141(4) 0.1405(7) 0.809(1) 0.0521 Uij ? ? C9 -0.0599(5) 0.0932(8) 0.739(1) 0.0733 Uij ? ? C10 -0.0533(6) 0.0406(8) 0.625(2) 0.0976 Uij ? ? C11 -0.0007(6) 0.0323(8) 0.583(2) 0.0972 Uij ? ? C12 0.0456(5) 0.0800(7) 0.653(1) 0.0664 Uij ? ? C13 0.0841(4) 0.3032(6) 0.7456(9) 0.0414 Uij ? ? C14 0.0295(5) 0.3317(6) 0.689(1) 0.0684 Uij ? ? C15 0.0197(5) 0.4055(8) 0.608(1) 0.0800 Uij ? ? C16 0.0641(8) 0.4533(8) 0.582(2) 0.0972 Uij ? ? C17 0.1181(7) 0.427(1) 0.630(2) 0.1058 Uij ? ? C18 0.1290(5) 0.3520(8) 0.716(1) 0.0835 Uij ? ? C19 0.3249(3) 0.1489(6) 1.1194(10) 0.0410 Uij ? ? C20 0.3555(4) 0.1835(7) 1.251(1) 0.0619 Uij ? ? C21 0.3909(5) 0.1323(10) 1.349(1) 0.0838 Uij ? ? C22 0.3948(5) 0.0464(9) 1.324(1) 0.0772 Uij ? ? C23 0.3646(6) 0.0108(8) 1.196(1) 0.0810 Uij ? ? C24 0.3294(5) 0.0631(7) 1.097(1) 0.0577 Uij ? ? C25 0.2648(4) 0.3050(6) 1.087(1) 0.0416 Uij ? ? C26 0.2273(4) 0.2927(7) 1.188(1) 0.0639 Uij ? ? C27 0.2166(5) 0.3596(9) 1.281(1) 0.0769 Uij ? ? C28 0.2413(5) 0.4381(8) 1.271(1) 0.0721 Uij ? ? C29 0.2777(5) 0.4515(7) 1.173(1) 0.0733 Uij ? ? C30 0.2892(5) 0.3850(6) 1.081(1) 0.0575 Uij ? ? C31 0.3280(4) 0.2539(6) 0.867(1) 0.0461 Uij ? ? C32 0.3061(5) 0.2852(8) 0.725(1) 0.0683 Uij ? ? C33 0.3419(7) 0.3148(9) 0.635(1) 0.0840 Uij ? ? C34 0.4003(7) 0.3150(9) 0.678(2) 0.0916 Uij ? ? C35 0.4225(6) 0.286(1) 0.820(2) 0.1105 Uij ? ? C36 0.3867(5) 0.2549(9) 0.907(1) 0.0811 Uij ? ? C37 0.2247(4) -0.0665(6) 0.874(1) 0.0461 Uij ? ? C38 0.2304(5) 0.1259(6) 0.487(1) 0.0544 Uij ? ? H1 0.0575 0.3460 1.0097 0.0638 Uij ? ? H2 0.0471 0.3660 1.2605 0.0916 Uij ? ? H3 0.0672 0.2511 1.4270 0.0824 Uij ? ? H4 0.1013 0.1228 1.3533 0.0764 Uij ? ? H5 0.1160 0.1025 1.1061 0.0641 Uij ? ? H6 -0.0191 0.1796 0.8888 0.0639 Uij ? ? H7 -0.0975 0.0945 0.7721 0.0971 Uij ? ? H8 -0.0837 0.0076 0.5696 0.1100 Uij ? ? H9 0.0061 -0.0082 0.5011 0.1138 Uij ? ? H10 0.0829 0.0740 0.6232 0.0758 Uij ? ? H11 -0.0036 0.2979 0.7096 0.0800 Uij ? ? H12 -0.0190 0.4235 0.5701 0.0974 Uij ? ? H13 0.0575 0.5066 0.5317 0.1178 Uij ? ? H14 0.1489 0.4578 0.5930 0.1246 Uij ? ? H15 0.1682 0.3354 0.7565 0.1065 Uij ? ? H16 0.3521 0.2446 1.2733 0.0769 Uij ? ? H17 0.4141 0.1562 1.4380 0.1061 Uij ? ? H18 0.4196 0.0092 1.3976 0.0932 Uij ? ? H19 0.3682 -0.0516 1.1763 0.0885 Uij ? ? H20 0.3055 0.0364 1.0062 0.0703 Uij ? ? H21 0.2084 0.2369 1.1933 0.0793 Uij ? ? H22 0.1918 0.3475 1.3577 0.0891 Uij ? ? H23 0.2326 0.4855 1.3316 0.0854 Uij ? ? H24 0.2959 0.5088 1.1685 0.0932 Uij ? ? H25 0.3142 0.3946 1.0079 0.0749 Uij ? ? H26 0.2648 0.2852 0.6894 0.0818 Uij ? ? H27 0.3242 0.3417 0.5394 0.0918 Uij ? ? H28 0.4230 0.3332 0.6088 0.1076 Uij ? ? H29 0.4646 0.2848 0.8576 0.1239 Uij ? ? H30 0.4029 0.2350 1.0096 0.0961 Uij ? ? H31 0.243(4) 0.180(5) 0.470(10) 0.058(9) Uij ? ? 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 Ag 0.0425(3) 0.0359(3) 0.0354(3) -0.0011(6) 0.0052(2) -0.0034(5) P1 0.037(1) 0.037(1) 0.037(1) 0.001(1) 0.004(1) -0.002(1) P2 0.036(1) 0.043(1) 0.043(1) -0.005(1) 0.002(1) -0.002(1) N1 0.046(5) 0.037(4) 0.035(4) 0.007(4) 0.005(4) -0.002(4) N2 0.051(6) 0.039(5) 0.038(5) -0.001(4) 0.012(4) 0.001(4) N3 0.060(6) 0.037(5) 0.038(4) -0.001(4) 0.003(4) -0.009(4) C1 0.038(5) 0.041(6) 0.034(5) -0.001(4) 0.004(4) -0.004(4) C2 0.073(8) 0.051(7) 0.044(7) 0.008(7) 0.008(6) -0.001(6) C3 0.11(1) 0.078(9) 0.051(7) 0.012(8) 0.013(7) -0.028(7) C4 0.065(8) 0.11(1) 0.036(6) -0.002(8) 0.012(6) -0.011(7) C5 0.053(7) 0.099(10) 0.036(6) 0.007(6) 0.012(5) 0.018(6) C6 0.042(6) 0.065(8) 0.051(6) 0.004(5) 0.002(5) 0.000(6) C7 0.042(5) 0.031(4) 0.046(5) 0.005(5) 0.004(4) 0.001(5) C8 0.051(6) 0.050(6) 0.054(6) 0.008(6) 0.005(5) 0.005(6) C9 0.046(7) 0.070(9) 0.097(10) -0.004(6) -0.007(7) 0.019(8) C10 0.07(1) 0.071(10) 0.13(1) -0.017(8) -0.037(9) -0.007(9) C11 0.08(1) 0.067(9) 0.12(1) -0.002(8) -0.039(9) -0.055(9) C12 0.050(7) 0.058(8) 0.089(9) 0.006(6) 0.006(7) -0.024(7) C13 0.057(6) 0.038(5) 0.028(5) 0.006(5) 0.002(4) -0.004(4) C14 0.069(8) 0.040(6) 0.094(9) 0.009(6) 0.006(7) 0.030(6) C15 0.066(9) 0.076(9) 0.091(10) 0.024(7) -0.004(7) 0.033(8) C16 0.13(1) 0.043(8) 0.10(1) 0.003(9) -0.02(1) 0.028(7) C17 0.11(1) 0.08(1) 0.13(2) -0.04(1) 0.02(1) 0.02(1) C18 0.069(9) 0.064(9) 0.11(1) -0.024(8) -0.001(8) 0.012(8) C19 0.032(5) 0.037(6) 0.053(6) -0.004(4) 0.005(4) 0.006(5) C20 0.059(7) 0.062(7) 0.059(7) -0.002(6) -0.006(6) 0.000(6) C21 0.071(9) 0.11(1) 0.060(8) -0.002(9) -0.016(6) 0.016(9) C22 0.066(8) 0.09(1) 0.073(9) 0.024(8) 0.008(7) 0.026(8) C23 0.09(1) 0.072(9) 0.083(9) 0.035(8) 0.014(8) 0.033(8) C24 0.047(7) 0.063(8) 0.062(8) 0.002(6) 0.004(6) 0.007(6) C25 0.028(5) 0.042(6) 0.051(6) 0.001(4) -0.004(4) -0.002(5) C26 0.050(7) 0.067(8) 0.073(8) -0.015(6) 0.007(6) -0.023(7) C27 0.065(8) 0.094(9) 0.073(8) 0.018(8) 0.015(6) -0.021(8) C28 0.064(8) 0.069(9) 0.076(9) 0.016(7) -0.008(7) -0.025(7) C29 0.078(10) 0.045(7) 0.09(1) 0.002(7) -0.002(8) -0.011(7) C30 0.055(7) 0.042(7) 0.071(8) -0.009(5) -0.002(6) 0.001(6) C31 0.054(7) 0.043(6) 0.042(6) -0.004(5) 0.010(5) -0.007(5) C32 0.069(8) 0.082(9) 0.056(7) -0.012(7) 0.017(6) 0.007(7) C33 0.14(2) 0.066(10) 0.046(8) -0.006(10) 0.022(9) 0.011(7) C34 0.08(1) 0.09(1) 0.12(1) -0.026(9) 0.07(1) -0.021(9) C35 0.057(9) 0.16(2) 0.12(1) -0.012(10) 0.026(9) 0.03(1) C36 0.043(7) 0.13(1) 0.070(8) -0.016(7) 0.015(6) 0.022(8) C37 0.051(6) 0.040(6) 0.045(6) 0.009(5) 0.001(5) 0.013(5) C38 0.073(8) 0.035(6) 0.057(6) -0.014(6) 0.016(6) 0.006(5) #------------------------------------------------------------------------------ _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 Ag P(1) 2.460(2) ? ? yes Ag P(2) 2.512(2) ? ? yes Ag N(1) 2.327(7) ? ? yes Ag N(3) 2.326(7) ? ? yes P(1) C(1) 1.832(9) ? ? yes P(1) C(7) 1.792(9) ? ? yes P(1) C(13) 1.826(9) ? ? yes P(2) C(19) 1.827(9) ? ? yes P(2) C(25) 1.815(10) ? ? yes P(2) C(31) 1.814(10) ? ? yes N(1) N(2) 1.349(9) ? ? yes N(1) C(37) 1.33(1) ? ? yes N(2) N(3) 1.325(10) ? ? yes N(3) C(38) 1.35(1) ? ? yes C(1) C(2) 1.40(1) ? ? yes C(1) C(6) 1.39(1) ? ? yes C(2) C(3) 1.39(1) ? ? yes C(3) C(4) 1.36(1) ? ? yes C(4) C(5) 1.36(1) ? ? yes C(5) C(6) 1.37(1) ? ? yes C(7) C(8) 1.39(1) ? ? yes C(7) C(12) 1.39(1) ? ? yes C(8) C(9) 1.38(1) ? ? yes C(9) C(10) 1.36(2) ? ? yes C(10) C(11) 1.38(2) ? ? yes C(11) C(12) 1.39(1) ? ? yes C(13) C(14) 1.38(1) ? ? yes C(13) C(18) 1.38(1) ? ? yes C(14) C(15) 1.37(1) ? ? yes C(15) C(16) 1.35(2) ? ? yes C(16) C(17) 1.35(2) ? ? yes C(17) C(18) 1.41(2) ? ? yes C(19) C(20) 1.40(1) ? ? yes C(19) C(24) 1.37(1) ? ? yes C(20) C(21) 1.38(1) ? ? yes C(21) C(22) 1.37(2) ? ? yes C(22) C(23) 1.38(2) ? ? yes C(23) C(24) 1.39(1) ? ? yes C(25) C(26) 1.41(1) ? ? yes C(25) C(30) 1.38(1) ? ? yes C(26) C(27) 1.40(1) ? ? yes C(27) C(28) 1.37(2) ? ? yes C(28) C(29) 1.36(2) ? ? yes C(29) C(30) 1.40(1) ? ? yes C(31) C(32) 1.39(1) ? ? yes C(31) C(36) 1.38(1) ? ? yes C(32) C(33) 1.37(2) ? ? yes C(33) C(34) 1.37(2) ? ? yes C(34) C(35) 1.39(2) ? ? yes C(35) C(36) 1.35(1) ? ? yes C(37) C(38) 1.38(1) ? ? yes #------------------------------------------------------------------------------ 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) Ag P(2) 116.63(8) ? ? ? yes P(1) Ag N(1) 109.5(2) ? ? ? yes P(1) Ag N(3) 112.5(2) ? ? ? yes P(2) Ag N(1) 108.1(2) ? ? ? yes P(2) Ag N(3) 114.3(2) ? ? ? yes N(1) Ag N(3) 93.1(3) ? ? ? yes Ag P(1) C(1) 113.9(3) ? ? ? yes Ag P(1) C(7) 114.6(3) ? ? ? yes Ag P(1) C(13) 116.4(3) ? ? ? yes C(1) P(1) C(7) 102.2(4) ? ? ? yes C(1) P(1) C(13) 104.5(4) ? ? ? yes C(7) P(1) C(13) 103.5(4) ? ? ? yes Ag P(2) C(19) 116.6(3) ? ? ? yes Ag P(2) C(25) 116.9(3) ? ? ? yes Ag P(2) C(31) 114.7(3) ? ? ? yes C(19) P(2) C(25) 101.4(4) ? ? ? yes C(19) P(2) C(31) 102.6(4) ? ? ? yes C(25) P(2) C(31) 102.4(4) ? ? ? yes Ag N(1) N(2) 120.4(5) ? ? ? yes Ag N(1) C(37) 125.2(6) ? ? ? yes N(2) N(1) C(37) 110.1(7) ? ? ? yes N(1) N(2) N(3) 108.1(7) ? ? ? yes Ag N(3) N(2) 114.4(6) ? ? ? yes Ag N(3) C(38) 137.6(6) ? ? ? yes N(2) N(3) C(38) 107.7(8) ? ? ? yes P(1) C(1) C(2) 125.0(8) ? ? ? yes P(1) C(1) C(6) 116.6(7) ? ? ? yes C(2) C(1) C(6) 118.4(9) ? ? ? yes C(1) C(2) C(3) 121(1) ? ? ? yes C(2) C(3) C(4) 117(1) ? ? ? yes C(3) C(4) C(5) 122.4(10) ? ? ? yes C(4) C(5) C(6) 120(1) ? ? ? yes C(1) C(6) C(5) 119.9(10) ? ? ? yes P(1) C(7) C(8) 124.7(8) ? ? ? yes P(1) C(7) C(12) 118.2(7) ? ? ? yes C(8) C(7) C(12) 117.0(9) ? ? ? yes C(7) C(8) C(9) 122(1) ? ? ? yes C(8) C(9) C(10) 119(1) ? ? ? yes C(9) C(10) C(11) 120(1) ? ? ? yes C(10) C(11) C(12) 120(1) ? ? ? yes C(7) C(12) C(11) 120(1) ? ? ? yes P(1) C(13) C(14) 123.6(8) ? ? ? yes P(1) C(13) C(18) 119.0(8) ? ? ? yes C(14) C(13) C(18) 117.2(10) ? ? ? yes C(13) C(14) C(15) 122(1) ? ? ? yes C(14) C(15) C(16) 119(1) ? ? ? yes C(15) C(16) C(17) 120(1) ? ? ? yes C(16) C(17) C(18) 120(1) ? ? ? yes C(13) C(18) C(17) 119(1) ? ? ? yes P(2) C(19) C(20) 123.4(7) ? ? ? yes P(2) C(19) C(24) 118.7(8) ? ? ? yes C(20) C(19) C(24) 117.8(9) ? ? ? yes C(19) C(20) C(21) 120(1) ? ? ? yes C(20) C(21) C(22) 120(1) ? ? ? yes C(21) C(22) C(23) 119(1) ? ? ? yes C(22) C(23) C(24) 118(1) ? ? ? yes C(19) C(24) C(23) 122(1) ? ? ? yes P(2) C(25) C(26) 116.1(8) ? ? ? yes P(2) C(25) C(30) 125.9(9) ? ? ? yes C(26) C(25) C(30) 118.0(10) ? ? ? yes C(25) C(26) C(27) 119(1) ? ? ? yes C(26) C(27) C(28) 120(1) ? ? ? yes C(27) C(28) C(29) 120(1) ? ? ? yes C(28) C(29) C(30) 119(1) ? ? ? yes C(25) C(30) C(29) 121(1) ? ? ? yes P(2) C(31) C(32) 118.4(8) ? ? ? yes P(2) C(31) C(36) 125.4(8) ? ? ? yes C(32) C(31) C(36) 116.2(10) ? ? ? yes C(31) C(32) C(33) 120(1) ? ? ? yes C(32) C(33) C(34) 122(1) ? ? ? yes C(33) C(34) C(35) 117(1) ? ? ? yes C(34) C(35) C(36) 119(1) ? ? ? yes C(31) C(36) C(35) 123(1) ? ? ? yes N(1) C(37) C(38) 105.3(9) ? ? ? yes N(3) C(38) C(37) 108.9(9) ? ? ? yes #------------------------------------------------------------------------------ #=END data_[AG(1_2_4-TRIZ)(PPH3)2] #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jan 14 12:48:44 1997' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution ? _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #------------------------------------------------------------------------------ _cell_length_a 14.59(1) _cell_length_b 9.525(6) _cell_length_c 24.617(3) _cell_angle_alpha 90 _cell_angle_beta 93.01(2) _cell_angle_gamma 90 _cell_volume 3417(2) _cell_formula_units_Z 4.00 _cell_measurement_temperature 23.0 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20.12 _cell_measurement_theta_max 26.15 #------------------------------------------------------------------------------ _chemical_formula_sum 'C38 H32 N3 P2 Ag' _chemical_formula_weight 700.51 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.36 _exptl_crystal_density_measured 'not measured' _exptl_crystal_F000 1432.00 _exptl_absorpt_coefficient_mu 0.7040 _exptl_absorpt_correction_type empirical #_exptl_absorpt_process_descript psi-scan _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.941 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 23.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC5S' _diffrn_measurement_method 'omega scans with profile analysis' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -10.82 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 4 -1 0 5 -1 -1 5 _diffrn_reflns_number 8641 _diffrn_reflns_av_R_equivalents 0.076 _diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_limit_l_max 20 _diffrn_theta_min ? _diffrn_reflns_theta_max 27.5572 _diffrn_reflns_reduction_process ? #_diffrn_orient_matrix_11 -0.03642 #_diffrn_orient_matrix_12 -0.02325 #_diffrn_orient_matrix_13 0.03210 #_diffrn_orient_matrix_21 0.02282 #_diffrn_orient_matrix_22 -0.09892 #_diffrn_orient_matrix_23 -0.00088 #_diffrn_orient_matrix_31 0.05349 #_diffrn_orient_matrix_32 0.02638 #_diffrn_orient_matrix_33 0.02497 _reflns_number_total 8326 _reflns_number_observed 4063 _reflns_observed_criterion 'I>2sigma I' #------------------------------------------------------------------------------ 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 0 152 0.003 0.002 'International Tables' H 0 128 0.000 0.000 'International Tables' P 0 8 0.102 0.094 'International Tables' Ag 0 4 -0.897 1.101 'International Tables' N 0 12 0.006 0.003 'International Tables' #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment 'refine iso' _refine_ls_extinction_method none _refine_ls_extinction_coef 0.00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4063 _refine_ls_number_parameters 397 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0550 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0560 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.510 _refine_ls_shift/esd_max 0.0320 _refine_ls_shift/esd_mean ? _refine_diff_density_min -0.65660 _refine_diff_density_max 0.66140 #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Ag 0.60435(3) 0.33792(5) 0.27599(2) 0.0418 Uij ? ? P1 0.5088(1) 0.3657(2) 0.19089(7) 0.0427 Uij ? ? P2 0.5598(1) 0.3969(2) 0.36743(7) 0.0433 Uij ? ? N1 0.7386(4) 0.4592(6) 0.2609(2) 0.0559 Uij ? ? N2 0.8250(5) 0.4413(8) 0.2851(3) 0.0979 Uij ? ? N4 0.6614(4) 0.1136(6) 0.2667(2) 0.0544 Uij ? ? C1 0.5506(5) 0.2803(7) 0.1311(3) 0.0503 Uij ? ? C2 0.4920(6) 0.2219(9) 0.0912(3) 0.0735 Uij ? ? C3 0.5269(8) 0.160(1) 0.0457(4) 0.1044 Uij ? ? C4 0.6199(8) 0.157(1) 0.0401(4) 0.1128 Uij ? ? C5 0.6789(6) 0.211(1) 0.0794(4) 0.1057 Uij ? ? C6 0.6437(5) 0.2698(10) 0.1260(3) 0.0748 Uij ? ? C7 0.4948(4) 0.5462(7) 0.1692(3) 0.0512 Uij ? ? C8 0.5012(7) 0.595(1) 0.1177(4) 0.0922 Uij ? ? C9 0.4897(9) 0.738(1) 0.1055(5) 0.1239 Uij ? ? C10 0.4713(7) 0.828(1) 0.1459(6) 0.1074 Uij ? ? C11 0.4649(7) 0.7839(10) 0.1976(5) 0.0977 Uij ? ? C12 0.4771(5) 0.6444(8) 0.2094(3) 0.0674 Uij ? ? C13 0.3912(4) 0.3030(7) 0.1916(3) 0.0471 Uij ? ? C14 0.3783(5) 0.1680(9) 0.2122(3) 0.0732 Uij ? ? C15 0.2924(8) 0.111(1) 0.2121(4) 0.1010 Uij ? ? C16 0.2178(7) 0.188(1) 0.1926(5) 0.1079 Uij ? ? C17 0.2285(6) 0.319(1) 0.1730(5) 0.1024 Uij ? ? C18 0.3168(5) 0.3762(9) 0.1722(3) 0.0736 Uij ? ? C19 0.6427(4) 0.3410(8) 0.4203(3) 0.0471 Uij ? ? C20 0.6849(6) 0.2120(9) 0.4133(3) 0.0708 Uij ? ? C21 0.7440(7) 0.157(1) 0.4529(5) 0.0989 Uij ? ? C22 0.7664(7) 0.232(1) 0.4991(4) 0.0968 Uij ? ? C23 0.7275(7) 0.361(1) 0.5077(3) 0.0845 Uij ? ? C24 0.6656(5) 0.4158(8) 0.4673(3) 0.0623 Uij ? ? C25 0.4528(4) 0.3200(7) 0.3887(3) 0.0475 Uij ? ? C26 0.4429(5) 0.2659(9) 0.4401(3) 0.0748 Uij ? ? C27 0.3593(7) 0.208(1) 0.4531(4) 0.0906 Uij ? ? C28 0.2865(6) 0.204(1) 0.4172(5) 0.0979 Uij ? ? C29 0.2957(6) 0.257(1) 0.3660(4) 0.1000 Uij ? ? C30 0.3787(5) 0.3139(9) 0.3520(3) 0.0727 Uij ? ? C31 0.5447(4) 0.5850(7) 0.3783(3) 0.0439 Uij ? ? C32 0.5943(5) 0.6764(8) 0.3475(3) 0.0633 Uij ? ? C33 0.5830(6) 0.8198(9) 0.3522(3) 0.0740 Uij ? ? C34 0.5225(6) 0.8736(8) 0.3876(4) 0.0716 Uij ? ? C35 0.4727(6) 0.7850(9) 0.4186(3) 0.0691 Uij ? ? C36 0.4834(5) 0.6404(8) 0.4132(3) 0.0598 Uij ? ? C37 0.6150(4) 0.0302(6) 0.2311(3) 0.0422 Uij ? ? C38 0.7515(5) 0.5711(7) 0.2288(3) 0.0558 Uij ? ? H1 0.4278 0.2253 0.0948 0.0881 Uij ? ? H2 0.4860 0.1215 0.0183 0.1221 Uij ? ? H3 0.6419 0.1148 0.0085 0.1252 Uij ? ? H4 0.7429 0.2092 0.0748 0.1229 Uij ? ? H5 0.6848 0.3016 0.1548 0.0853 Uij ? ? H6 0.5133 0.5304 0.0893 0.1091 Uij ? ? H7 0.4941 0.7691 0.0684 0.1441 Uij ? ? H8 0.4626 0.9248 0.1373 0.1287 Uij ? ? H9 0.4522 0.8491 0.2253 0.1126 Uij ? ? H10 0.4737 0.6144 0.2461 0.0830 Uij ? ? H11 0.4299 0.1170 0.2264 0.0918 Uij ? ? H12 0.2850 0.0175 0.2255 0.1177 Uij ? ? H13 0.1586 0.1481 0.1932 0.1243 Uij ? ? H14 0.1769 0.3714 0.1596 0.1197 Uij ? ? H15 0.3249 0.4679 0.1583 0.0882 Uij ? ? H16 0.6725 0.1604 0.3807 0.0816 Uij ? ? H17 0.7704 0.0680 0.4484 0.1145 Uij ? ? H18 0.8088 0.1938 0.5264 0.1120 Uij ? ? H19 0.7424 0.4126 0.5403 0.0984 Uij ? ? H20 0.6390 0.5056 0.4724 0.0758 Uij ? ? H21 0.4924 0.2694 0.4669 0.0866 Uij ? ? H22 0.3529 0.1692 0.4881 0.1068 Uij ? ? H23 0.2293 0.1656 0.4267 0.1136 Uij ? ? H24 0.2442 0.2562 0.3396 0.1189 Uij ? ? H25 0.3843 0.3496 0.3162 0.0876 Uij ? ? H26 0.6365 0.6396 0.3230 0.0758 Uij ? ? H27 0.6191 0.8829 0.3305 0.0878 Uij ? ? H28 0.5153 0.9757 0.3910 0.0854 Uij ? ? H29 0.4300 0.8233 0.4442 0.0821 Uij ? ? H30 0.4467 0.5762 0.4345 0.0700 Uij ? ? 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 Ag 0.0410(3) 0.0428(3) 0.0419(3) 0.0014(3) 0.0073(2) -0.0024(3) P1 0.0429(10) 0.045(1) 0.0406(10) 0.0048(8) 0.0028(8) -0.0028(8) P2 0.048(1) 0.047(1) 0.0356(10) -0.0032(8) 0.0094(8) -0.0023(9) N1 0.035(3) 0.057(4) 0.075(4) -0.005(3) 0.006(3) 0.005(3) N2 0.090(6) 0.096(6) 0.107(6) 0.000(5) -0.006(5) 0.007(5) N4 0.056(4) 0.043(4) 0.066(4) 0.015(3) 0.020(3) 0.002(3) C1 0.059(5) 0.056(5) 0.036(4) 0.012(4) 0.003(3) -0.001(4) C2 0.077(6) 0.095(7) 0.048(5) 0.007(5) -0.004(4) -0.020(5) C3 0.118(8) 0.132(9) 0.062(6) 0.026(8) -0.009(6) -0.036(6) C4 0.115(8) 0.17(1) 0.055(6) 0.047(9) 0.010(6) -0.041(7) C5 0.075(6) 0.16(1) 0.083(7) 0.036(7) 0.020(6) -0.027(7) C6 0.057(5) 0.109(7) 0.058(5) 0.015(5) 0.005(4) -0.020(5) C7 0.045(4) 0.046(4) 0.063(5) 0.002(3) 0.001(4) 0.005(4) C8 0.130(9) 0.077(7) 0.071(6) 0.025(6) 0.019(6) 0.024(6) C9 0.18(1) 0.095(9) 0.101(9) 0.008(9) 0.010(8) 0.046(8) C10 0.088(7) 0.066(7) 0.17(1) -0.003(6) -0.022(8) 0.044(8) C11 0.098(8) 0.043(6) 0.15(1) 0.011(5) -0.008(7) -0.009(6) C12 0.066(5) 0.050(5) 0.086(6) 0.009(4) -0.007(4) 0.005(5) C13 0.048(4) 0.048(5) 0.045(4) 0.000(3) 0.004(3) -0.009(3) C14 0.063(5) 0.062(5) 0.095(7) -0.015(5) 0.008(5) 0.000(5) C15 0.095(8) 0.085(8) 0.125(9) -0.028(6) 0.017(7) 0.005(6) C16 0.060(6) 0.12(1) 0.15(1) -0.035(7) 0.027(6) -0.034(8) C17 0.047(5) 0.112(9) 0.148(10) 0.008(6) -0.004(6) -0.040(8) C18 0.047(5) 0.078(6) 0.095(7) 0.002(4) -0.008(4) -0.007(5) C19 0.043(4) 0.058(4) 0.040(4) -0.002(4) 0.007(3) 0.006(4) C20 0.077(6) 0.080(6) 0.054(5) 0.023(5) -0.004(4) -0.002(5) C21 0.087(7) 0.090(7) 0.118(9) 0.033(6) -0.017(6) 0.012(7) C22 0.070(7) 0.121(10) 0.096(8) -0.008(6) -0.025(6) 0.022(7) C23 0.084(7) 0.112(9) 0.057(6) -0.032(6) -0.002(5) 0.003(6) C24 0.058(5) 0.077(6) 0.052(5) -0.013(4) 0.000(4) 0.004(5) C25 0.049(4) 0.052(5) 0.043(4) -0.006(3) 0.008(3) -0.009(4) C26 0.071(6) 0.091(7) 0.063(5) -0.027(5) 0.012(4) -0.005(5) C27 0.090(7) 0.107(8) 0.077(6) -0.034(6) 0.028(6) 0.009(6) C28 0.067(6) 0.108(8) 0.122(9) -0.036(6) 0.036(6) -0.017(7) C29 0.060(6) 0.134(9) 0.106(8) -0.030(6) -0.001(6) 0.002(7) C30 0.061(5) 0.093(7) 0.064(5) -0.014(5) 0.000(4) 0.011(5) C31 0.051(4) 0.044(4) 0.037(4) -0.008(3) 0.002(3) -0.001(3) C32 0.080(5) 0.052(5) 0.060(5) -0.013(4) 0.023(4) -0.006(4) C33 0.092(6) 0.052(5) 0.079(6) -0.015(5) 0.016(5) 0.009(5) C34 0.086(6) 0.046(5) 0.081(6) 0.006(4) -0.006(5) -0.008(4) C35 0.078(6) 0.061(5) 0.068(6) 0.013(5) 0.008(5) -0.012(5) C36 0.068(5) 0.054(5) 0.060(5) 0.007(4) 0.024(4) 0.001(4) C37 0.028(3) 0.023(3) 0.075(5) 0.010(3) 0.001(3) -0.014(3) C38 0.059(5) 0.039(4) 0.070(5) -0.012(4) 0.012(4) 0.000(4) #------------------------------------------------------------------------------ _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 AG P1 2.469(2) ? ? yes AG P2 2.441(2) ? ? yes AG N1 2.321(5) ? ? yes AG N4 2.309(5) ? ? yes P1 C1 1.816(7) ? ? yes P1 C7 1.808(7) ? ? yes P1 C13 1.819(7) ? ? yes P2 C19 1.811(7) ? ? yes P2 C25 1.826(6) ? ? yes P2 C31 1.826(7) ? ? yes N1 N2 1.377(8) ? ? yes N1 C38 1.346(8) ? ? yes N2 C37 1.296(9) ? ? yes N4 C37 1.341(8) ? ? yes N4 C38 1.334(8) ? ? yes C1 C2 1.384(10) ? ? yes C1 C6 1.374(9) ? ? yes C2 C3 1.39(1) ? ? yes C3 C4 1.37(1) ? ? yes C4 C5 1.36(1) ? ? yes C5 C6 1.40(1) ? ? yes C7 C8 1.36(1) ? ? yes C7 C12 1.396(10) ? ? yes C8 C9 1.40(1) ? ? yes C9 C10 1.35(1) ? ? yes C10 C11 1.35(1) ? ? yes C11 C12 1.37(1) ? ? yes C13 C14 1.399(10) ? ? yes C13 C18 1.355(9) ? ? yes C14 C15 1.37(1) ? ? yes C15 C16 1.38(1) ? ? yes C16 C17 1.35(1) ? ? yes C17 C18 1.40(1) ? ? yes C19 C20 1.389(10) ? ? yes C19 C24 1.384(9) ? ? yes C20 C21 1.37(1) ? ? yes C21 C22 1.37(1) ? ? yes C22 C23 1.38(1) ? ? yes C23 C24 1.41(1) ? ? yes C25 C26 1.382(10) ? ? yes C25 C30 1.372(9) ? ? yes C26 C27 1.39(1) ? ? yes C27 C28 1.35(1) ? ? yes C28 C29 1.37(1) ? ? yes C29 C30 1.39(1) ? ? yes C31 C32 1.384(9) ? ? yes C31 C36 1.377(8) ? ? yes C32 C33 1.38(1) ? ? yes C33 C34 1.37(1) ? ? yes C34 C35 1.37(1) ? ? yes C35 C36 1.393(10) ? ? yes #------------------------------------------------------------------------------ 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 P1 AG P2 126.29(7) ? ? ? yes P1 AG N1 104.7(2) ? ? ? yes P1 AG N4 101.9(2) ? ? ? yes P2 AG N1 107.5(2) ? ? ? yes P2 AG N4 114.8(1) ? ? ? yes N1 AG N4 97.7(2) ? ? ? yes AG P1 C1 116.2(2) ? ? ? yes AG P1 C7 113.7(2) ? ? ? yes AG P1 C13 116.6(2) ? ? ? yes C1 P1 C7 103.0(3) ? ? ? yes C1 P1 C13 102.6(3) ? ? ? yes C7 P1 C13 102.8(3) ? ? ? yes AG P2 C19 113.3(2) ? ? ? yes AG P2 C25 116.4(2) ? ? ? yes AG P2 C31 113.7(2) ? ? ? yes C19 P2 C25 103.0(3) ? ? ? yes C19 P2 C31 105.3(3) ? ? ? yes C25 P2 C31 103.9(3) ? ? ? yes AG N1 N2 129.1(5) ? ? ? yes AG N1 C38 129.3(5) ? ? ? yes N2 N1 C38 101.5(6) ? ? ? yes N1 N2 C37 113.8(7) ? ? ? yes AG N4 C37 116.2(4) ? ? ? yes AG N4 C38 128.3(5) ? ? ? yes C37 N4 C38 108.7(5) ? ? ? yes P1 C1 C2 122.2(6) ? ? ? yes P1 C1 C6 118.8(6) ? ? ? yes C2 C1 C6 119.0(7) ? ? ? yes C1 C2 C3 120.2(8) ? ? ? yes C2 C3 C4 119.9(9) ? ? ? yes C3 C4 C5 120.8(8) ? ? ? yes C4 C5 C6 119.3(8) ? ? ? yes C1 C6 C5 120.7(8) ? ? ? yes P1 C7 C8 126.1(7) ? ? ? yes P1 C7 C12 116.8(6) ? ? ? yes C8 C7 C12 117.1(7) ? ? ? yes C7 C8 C9 121.3(9) ? ? ? yes C8 C9 C10 119(1) ? ? ? yes C9 C10 C11 121(1) ? ? ? yes C10 C11 C12 119(1) ? ? ? yes C7 C12 C11 121.7(9) ? ? ? yes P1 C13 C14 116.8(5) ? ? ? yes P1 C13 C18 124.5(6) ? ? ? yes C14 C13 C18 118.7(7) ? ? ? yes C13 C14 C15 120.4(8) ? ? ? yes C14 C15 C16 119.6(9) ? ? ? yes C15 C16 C17 120.9(9) ? ? ? yes C16 C17 C18 119.3(9) ? ? ? yes C13 C18 C17 121.0(9) ? ? ? yes P2 C19 C20 117.0(6) ? ? ? yes P2 C19 C24 124.9(6) ? ? ? yes C20 C19 C24 118.1(7) ? ? ? yes C19 C20 C21 120.9(8) ? ? ? yes C20 C21 C22 120.7(9) ? ? ? yes C21 C22 C23 120.6(9) ? ? ? yes C22 C23 C24 118.4(9) ? ? ? yes C19 C24 C23 121.2(8) ? ? ? yes P2 C25 C26 122.9(6) ? ? ? yes P2 C25 C30 118.9(5) ? ? ? yes C26 C25 C30 118.1(7) ? ? ? yes C25 C26 C27 119.5(8) ? ? ? yes C26 C27 C28 122.2(9) ? ? ? yes C27 C28 C29 118.8(8) ? ? ? yes C28 C29 C30 120.1(9) ? ? ? yes C25 C30 C29 121.4(8) ? ? ? yes P2 C31 C32 117.8(5) ? ? ? yes P2 C31 C36 123.7(5) ? ? ? yes C32 C31 C36 118.4(6) ? ? ? yes C31 C32 C33 120.6(7) ? ? ? yes C32 C33 C34 120.4(7) ? ? ? yes C33 C34 C35 120.1(7) ? ? ? yes C34 C35 C36 119.3(7) ? ? ? yes C31 C36 C35 121.2(7) ? ? ? yes N2 C37 N4 105.2(6) ? ? ? yes N1 C38 N4 110.7(6) ? ? ? yes #------------------------------------------------------------------------------ #=END