Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 188 loop_ _publ_author_name 'Amalia Levy' 'P. Ulrich Biedermann' 'Shmuel Cohen' 'Israel Agranat' _publ_contact_author_name 'Professor Israel Agrant' _publ_contact_author_address ;Department of Organic Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel ; _publ_contact_author_email isria@vms.huji.ac.il data_[L21]_Amalia_P21/c _database_code_CSD 164943 #------------------------------------------------------------------------------ _audit_creation_date 'Wed Jan 10 12:23:02 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'CAD4 Diffractometer Control' _computing_cell_refinement 'CAD4 Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'teXsan' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 18.772(3) _cell_length_b 9.708(3) _cell_length_c 21.643(4) _cell_angle_alpha 90 _cell_angle_beta 111.87(2) _cell_angle_gamma 90 _cell_volume 3660(1) _cell_formula_units_Z 8 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 40.0 _cell_measurement_theta_max 56.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.000 _exptl_crystal_size_mid 0.000 _exptl_crystal_size_min 0.000 _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_meas 0.000 _chemical_formula_weight 407.37 _chemical_formula_moiety ? _chemical_compound source ? _exptl_crystal_F_000 1648.00 _exptl_absorpt_coefficient_mu 2.806 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details Walker&Stuart_DIFABS _exptl_absorpt_correction_T_max 1.176 _exptl_absorpt_correction_T_min 0.768 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type CuKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector scintillation _diffrn_measurement_device 'CAD4' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% 0.56 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -4,0,14 -4,5,2 11,-1,-7 _diffrn_reflns_number 7370 _reflns_number_total 7370 _reflns_number_observed 6228 _reflns_observed_criterion 3.00 _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2. _diffrn_reflns_theta_max 69.92 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 -0.05001 _diffrn_orient_matrix_UB_12 -0.01082 _diffrn_orient_matrix_UB_13 0.00598 _diffrn_orient_matrix_UB_21 0.02722 _diffrn_orient_matrix_UB_22 0.00724 _diffrn_orient_matrix_UB_23 0.04935 _diffrn_orient_matrix_UB_31 -0.00721 _diffrn_orient_matrix_UB_32 0.10217 _diffrn_orient_matrix_UB_33 -0.00285 #------------------------------------------------------------------------------ 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 0 208 0.018 0.009 'International Tables' H 0 128 0.000 0.000 'International Tables' Se 0 8 -0.794 1.137 'International Tables' #------------------------------------------------------------------------------ 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 C(1) 0.0226(2) 0.4194(2) 0.0890(1) 0.044 Uij ? ? C(2) 0.0048(2) 0.3208(3) 0.0386(1) 0.051 Uij ? ? C(3) 0.0578(2) 0.2906(3) 0.0101(1) 0.054 Uij ? ? C(4) 0.1263(2) 0.3611(3) 0.0284(1) 0.052 Uij ? ? C(4a) 0.1429(1) 0.4616(2) 0.0769(1) 0.042 Uij ? ? C(5) 0.2047(2) 0.8601(3) 0.0891(1) 0.055 Uij ? ? C(6) 0.1665(2) 0.9782(3) 0.0938(2) 0.065 Uij ? ? C(7) 0.1092(2) 0.9720(3) 0.1192(2) 0.063 Uij ? ? C(8) 0.0915(2) 0.8493(3) 0.1429(1) 0.050 Uij ? ? C(8a) 0.1316(1) 0.7290(2) 0.1407(1) 0.040 Uij ? ? C(9) 0.1144(1) 0.5930(2) 0.1643(1) 0.039 Uij ? ? C(9a) 0.0935(1) 0.4875(2) 0.11074(10) 0.039 Uij ? ? Se(10) 0.23377(2) 0.57028(3) 0.09818(1) 0.049 Uij ? ? C(10a) 0.1862(1) 0.7351(2) 0.1115(1) 0.042 Uij ? ? C(1') 0.0950(2) 0.3007(3) 0.2307(1) 0.054 Uij ? ? C(2') 0.0849(2) 0.1936(3) 0.2694(2) 0.065 Uij ? ? C(3') 0.0885(2) 0.2179(3) 0.3336(2) 0.065 Uij ? ? C(4') 0.1020(2) 0.3494(3) 0.3599(1) 0.057 Uij ? ? C(4a') 0.1102(1) 0.4556(3) 0.3204(1) 0.044 Uij ? ? C(4b') 0.1311(1) 0.5985(3) 0.3387(1) 0.045 Uij ? ? C(5') 0.1439(2) 0.6673(3) 0.3983(1) 0.057 Uij ? ? C(6') 0.1699(2) 0.8002(3) 0.4053(1) 0.063 Uij ? ? C(7') 0.1828(2) 0.8660(3) 0.3540(1) 0.064 Uij ? ? C(8') 0.1697(2) 0.7992(3) 0.2937(1) 0.051 Uij ? ? C(8a') 0.1411(1) 0.6653(2) 0.2847(1) 0.041 Uij ? ? C(9') 0.1203(1) 0.5672(2) 0.2272(1) 0.039 Uij ? ? C(9a') 0.1062(1) 0.4332(2) 0.2553(1) 0.042 Uij ? ? H(1) -0.009(2) 0.431(3) 0.106(2) 0.053(8) Uij ? ? H(2) -0.045(2) 0.279(3) 0.024(1) 0.040(6) Uij ? ? H(3) 0.047(2) 0.248(4) -0.029(2) 0.08(1) Uij ? ? H(4) 0.162(2) 0.350(3) 0.000(2) 0.065(8) Uij ? ? H(5) 0.245(2) 0.875(4) 0.058(2) 0.08(1) Uij ? ? H(6) 0.182(2) 1.062(4) 0.075(2) 0.08(1) Uij ? ? H(7) 0.081(2) 1.048(4) 0.117(2) 0.09(1) Uij ? ? H(8) 0.053(1) 0.845(2) 0.162(1) 0.027(5) Uij ? ? H(1') 0.096(2) 0.285(3) 0.182(1) 0.049(7) Uij ? ? H(2') 0.077(2) 0.113(4) 0.256(2) 0.08(1) Uij ? ? H(3') 0.064(2) 0.138(4) 0.354(2) 0.078(10) Uij ? ? H(4') 0.104(2) 0.359(3) 0.402(2) 0.056(8) Uij ? ? H(5') 0.132(2) 0.621(3) 0.429(1) 0.047(7) Uij ? ? H(6') 0.180(2) 0.869(3) 0.450(1) 0.057(8) Uij ? ? H(7') 0.203(2) 0.955(3) 0.370(2) 0.064(9) Uij ? ? H(8') 0.175(2) 0.857(4) 0.254(2) 0.09(1) Uij ? ? C(1") 0.5646(1) 0.8207(2) 0.3768(1) 0.048 Uij ? ? C(2") 0.5716(2) 0.9476(3) 0.4073(2) 0.060 Uij ? ? C(3") 0.6242(2) 0.9655(3) 0.4713(2) 0.066 Uij ? ? C(4") 0.6669(2) 0.8568(3) 0.5059(1) 0.060 Uij ? ? C(4a") 0.6586(1) 0.7272(2) 0.4764(1) 0.045 Uij ? ? C(5") 0.6016(2) 0.3627(3) 0.5288(1) 0.063 Uij ? ? C(6") 0.5353(2) 0.2879(3) 0.5031(2) 0.069 Uij ? ? C(7") 0.4869(2) 0.3052(3) 0.4370(2) 0.063 Uij ? ? C(8") 0.5073(2) 0.3938(2) 0.3966(1) 0.050 Uij ? ? C(8a") 0.5759(1) 0.4681(2) 0.4206(1) 0.039 Uij ? ? C(9") 0.6001(1) 0.5687(2) 0.3805(1) 0.037 Uij ? ? C(9a") 0.6084(1) 0.7091(2) 0.4099(1) 0.039 Uij ? ? Se(10") 0.70976(2) 0.57024(3) 0.52570(1) 0.055 Uij ? ? C(10a") 0.6220(2) 0.4542(2) 0.4880(1) 0.045 Uij ? ? C(1"') 0.6736(1) 0.7675(2) 0.2984(1) 0.045 Uij ? ? C(2"') 0.7035(2) 0.8266(3) 0.2550(1) 0.052 Uij ? ? C(3"') 0.7077(2) 0.7549(3) 0.2014(1) 0.057 Uij ? ? C(4"') 0.6826(2) 0.6202(3) 0.1909(1) 0.055 Uij ? ? C(4a"') 0.6548(1) 0.5581(2) 0.2352(1) 0.041 Uij ? ? C(4b"') 0.6324(1) 0.4161(2) 0.2385(1) 0.041 Uij ? ? C(5"') 0.6360(2) 0.3054(3) 0.1993(1) 0.050 Uij ? ? C(6"') 0.6170(2) 0.1751(3) 0.2147(1) 0.053 Uij ? ? C(7"') 0.5953(2) 0.1578(3) 0.2688(1) 0.051 Uij ? ? C(8"') 0.5922(2) 0.2680(2) 0.3081(1) 0.046 Uij ? ? C(8a"') 0.6112(1) 0.3998(2) 0.29335(10) 0.037 Uij ? ? C(9"') 0.6166(1) 0.5362(2) 0.3266(1) 0.035 Uij ? ? C(9a"') 0.6471(1) 0.6313(2) 0.28822(10) 0.037 Uij ? ? H(1") 0.526(2) 0.802(3) 0.331(2) 0.061(8) Uij ? ? H(2") 0.537(2) 1.037(4) 0.388(2) 0.08(1) Uij ? ? H(3") 0.630(2) 1.054(4) 0.485(2) 0.08(1) Uij ? ? H(4") 0.695(3) 0.872(5) 0.560(2) 0.12(1) Uij ? ? H(5") 0.649(2) 0.341(4) 0.584(2) 0.09(1) Uij ? ? H(6") 0.512(2) 0.216(3) 0.523(2) 0.071(9) Uij ? ? H(7") 0.437(2) 0.257(3) 0.426(2) 0.068(9) Uij ? ? H(8") 0.475(2) 0.410(3) 0.350(2) 0.066(9) Uij ? ? H(1"') 0.674(2) 0.824(4) 0.336(2) 0.078(10) Uij ? ? H(2"') 0.720(2) 0.916(4) 0.260(2) 0.08(1) Uij ? ? H(3"') 0.722(2) 0.796(4) 0.172(2) 0.073(10) Uij ? ? H(4"') 0.681(3) 0.556(4) 0.147(2) 0.10(1) Uij ? ? H(5"') 0.654(2) 0.321(3) 0.160(1) 0.052(7) Uij ? ? H(6"') 0.615(2) 0.084(4) 0.190(2) 0.08(1) Uij ? ? H(7"') 0.581(2) 0.065(3) 0.280(1) 0.052(8) Uij ? ? H(8"') 0.583(1) 0.250(3) 0.345(1) 0.036(6) 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 C(1) 0.045(1) 0.041(1) 0.044(1) -0.0019(9) 0.0157(10) -0.0014(9) C(2) 0.054(1) 0.041(1) 0.048(1) -0.003(1) 0.009(1) 0.0000(9) C(3) 0.068(2) 0.044(1) 0.044(1) 0.002(1) 0.015(1) -0.0069(10) C(4) 0.058(1) 0.051(1) 0.047(1) 0.011(1) 0.021(1) 0.001(1) C(4a) 0.046(1) 0.037(1) 0.040(1) 0.0069(9) 0.0148(9) 0.0063(9) C(5) 0.059(1) 0.047(1) 0.054(1) -0.009(1) 0.016(1) 0.015(1) C(6) 0.081(2) 0.040(1) 0.068(2) -0.012(1) 0.021(1) 0.013(1) C(7) 0.077(2) 0.032(1) 0.069(2) 0.008(1) 0.014(1) 0.002(1) C(8) 0.056(1) 0.038(1) 0.053(1) 0.001(1) 0.017(1) -0.0031(10) C(8a) 0.047(1) 0.035(1) 0.0356(9) -0.0007(9) 0.0111(8) 0.0032(8) C(9) 0.042(1) 0.0306(10) 0.043(1) 0.0027(8) 0.0158(9) 0.0011(8) C(9a) 0.046(1) 0.032(1) 0.0384(10) 0.0031(8) 0.0156(9) 0.0031(8) Se(10) 0.0438(2) 0.0511(2) 0.0558(2) 0.00500(10) 0.0216(1) 0.0080(1) C(10a) 0.043(1) 0.039(1) 0.0405(10) 0.0004(9) 0.0109(8) 0.0079(9) C(1') 0.072(2) 0.037(1) 0.054(1) -0.002(1) 0.022(1) 0.003(1) C(2') 0.081(2) 0.037(1) 0.070(2) -0.008(1) 0.020(1) 0.010(1) C(3') 0.069(2) 0.060(2) 0.070(2) -0.007(1) 0.031(1) 0.020(1) C(4') 0.058(1) 0.063(2) 0.057(1) -0.004(1) 0.029(1) 0.011(1) C(4a') 0.042(1) 0.048(1) 0.047(1) 0.0034(9) 0.0228(9) 0.0054(9) C(4b') 0.043(1) 0.049(1) 0.042(1) 0.0079(9) 0.0155(9) 0.0038(9) C(5') 0.067(2) 0.065(2) 0.044(1) 0.011(1) 0.026(1) 0.001(1) C(6') 0.076(2) 0.064(2) 0.047(1) 0.008(1) 0.020(1) -0.013(1) C(7') 0.076(2) 0.051(2) 0.057(1) -0.007(1) 0.015(1) -0.012(1) C(8') 0.061(1) 0.041(1) 0.049(1) -0.006(1) 0.017(1) -0.0059(10) C(8a') 0.043(1) 0.041(1) 0.0398(10) 0.0020(9) 0.0164(8) 0.0009(9) C(9') 0.040(1) 0.035(1) 0.044(1) -0.0006(8) 0.0181(9) 0.0004(8) C(9a') 0.041(1) 0.039(1) 0.046(1) 0.0014(8) 0.0165(9) 0.0062(8) C(1") 0.055(1) 0.034(1) 0.066(1) 0.0038(10) 0.034(1) 0.007(1) C(2") 0.079(2) 0.033(1) 0.087(2) 0.003(1) 0.055(2) 0.003(1) C(3") 0.096(2) 0.036(1) 0.089(2) -0.012(1) 0.059(2) -0.018(1) C(4") 0.076(2) 0.052(2) 0.063(2) -0.017(1) 0.040(1) -0.022(1) C(4a") 0.053(1) 0.043(1) 0.047(1) -0.0051(10) 0.0270(10) -0.0106(9) C(5") 0.096(2) 0.050(1) 0.056(1) 0.012(1) 0.045(1) 0.013(1) C(6") 0.099(2) 0.046(2) 0.088(2) 0.001(2) 0.064(2) 0.011(1) C(7") 0.066(2) 0.041(1) 0.100(2) -0.002(1) 0.052(2) 0.002(1) C(8") 0.051(1) 0.034(1) 0.069(2) 0.0009(10) 0.028(1) 0.001(1) C(8a") 0.048(1) 0.0300(10) 0.046(1) 0.0051(9) 0.0249(9) 0.0019(8) C(9") 0.042(1) 0.028(1) 0.041(1) 0.0006(7) 0.0158(9) 0.0004(7) C(9a") 0.048(1) 0.032(1) 0.047(1) -0.0032(8) 0.0272(9) -0.0042(8) Se(10") 0.0563(2) 0.0584(2) 0.0447(2) 0.0044(1) 0.0137(1) -0.0055(1) C(10a") 0.060(1) 0.038(1) 0.044(1) 0.0047(10) 0.027(1) 0.0029(9) C(1"') 0.055(1) 0.035(1) 0.053(1) -0.0080(9) 0.027(1) -0.0071(9) C(2"') 0.061(1) 0.039(1) 0.064(1) -0.011(1) 0.032(1) -0.001(1) C(3"') 0.071(2) 0.057(2) 0.051(1) -0.015(1) 0.034(1) 0.004(1) C(4"') 0.075(2) 0.051(1) 0.048(1) -0.011(1) 0.035(1) -0.006(1) C(4a"') 0.046(1) 0.040(1) 0.039(1) -0.0047(9) 0.0170(9) -0.0045(8) C(4b"') 0.044(1) 0.039(1) 0.0377(10) -0.0024(8) 0.0128(9) -0.0039(8) C(5"') 0.062(1) 0.043(1) 0.049(1) -0.007(1) 0.026(1) -0.0115(10) C(6"') 0.064(1) 0.039(1) 0.054(1) -0.001(1) 0.022(1) -0.014(1) C(7"') 0.065(1) 0.031(1) 0.053(1) -0.001(1) 0.017(1) -0.0013(9) C(8"') 0.061(1) 0.033(1) 0.045(1) 0.0003(10) 0.021(1) 0.0023(9) C(8a"') 0.041(1) 0.0313(10) 0.0353(9) -0.0030(8) 0.0098(8) -0.0044(8) C(9"') 0.042(1) 0.0273(9) 0.0376(9) -0.0017(8) 0.0148(8) 0.0004(8) C(9a"') 0.041(1) 0.033(1) 0.0384(9) -0.0055(8) 0.0145(8) 0.0002(8) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment refall _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 6228 _refine_ls_number_parameters 615 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0370 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0740 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.970 _refine_ls_shift/esd_max 0.0010 _refine_ls_shift/esd_mean ? _refine_diff_density_min 0.41 _refine_diff_density_max -1.06 #------------------------------------------------------------------------------ _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 C(1) C(2) 1.397(3) ? ? yes C(1) C(9a) 1.401(3) ? ? yes C(2) C(3) 1.383(4) ? ? yes C(3) C(4) 1.378(4) ? ? yes C(4) C(4a) 1.380(3) ? ? yes C(4a) C(9a) 1.401(3) ? ? yes C(4a) Se(10) 1.911(2) ? ? yes C(5) C(6) 1.376(5) ? ? yes C(5) C(10a) 1.397(3) ? ? yes C(6) C(7) 1.381(5) ? ? yes C(7) C(8) 1.386(4) ? ? yes C(8) C(8a) 1.400(3) ? ? yes C(8a) C(9) 1.494(3) ? ? yes C(8a) C(10a) 1.393(3) ? ? yes C(9) C(9a) 1.487(3) ? ? yes C(9) C(9') 1.347(3) ? ? yes Se(10) C(10a) 1.905(2) ? ? yes C(1') C(2') 1.391(4) ? ? yes C(1') C(9a') 1.378(3) ? ? yes C(2') C(3') 1.387(4) ? ? yes C(3') C(4') 1.381(4) ? ? yes C(4') C(4a') 1.384(4) ? ? yes C(4a') C(4b') 1.456(4) ? ? yes C(4a') C(9a') 1.400(3) ? ? yes C(4b') C(5') 1.393(3) ? ? yes C(4b') C(8a') 1.408(3) ? ? yes C(5') C(6') 1.367(5) ? ? yes C(6') C(7') 1.381(4) ? ? yes C(7') C(8') 1.395(4) ? ? yes C(8') C(8a') 1.393(4) ? ? yes C(8a') C(9') 1.499(3) ? ? yes C(9') C(9a') 1.500(3) ? ? yes C(1") C(2") 1.380(4) ? ? yes C(1") C(9a") 1.388(3) ? ? yes C(2") C(3") 1.382(5) ? ? yes C(3") C(4") 1.367(5) ? ? yes C(4") C(4a") 1.393(3) ? ? yes C(4a") C(9a") 1.406(3) ? ? yes C(4a") Se(10" 1.903(3) ? ? yes C(5") C(6") 1.368(5) ? ? yes C(5") C(10a" 1.401(3) ? ? yes C(6") C(7") 1.390(5) ? ? yes C(7") C(8") 1.377(4) ? ? yes C(8") C(8a") 1.398(4) ? ? yes C(8a") C(9") 1.485(3) ? ? yes C(8a") C(10a" 1.399(3) ? ? yes C(9") C(9a") 1.487(3) ? ? yes C(9") C(9"') 1.351(3) ? ? yes Se(10" C(10a" 1.910(3) ? ? yes C(1"') C(2"') 1.386(3) ? ? yes C(1"') C(9a"' 1.401(3) ? ? yes C(2"') C(3"') 1.380(4) ? ? yes C(3"') C(4"') 1.380(4) ? ? yes C(4"') C(4a"' 1.388(3) ? ? yes C(4a"' C(4b"' 1.451(3) ? ? yes C(4a"' C(9a"' 1.402(3) ? ? yes C(4b"' C(5"') 1.386(3) ? ? yes C(4b"' C(8a"' 1.395(3) ? ? yes C(5"') C(6"') 1.388(4) ? ? yes C(6"') C(7"') 1.385(4) ? ? yes C(7"') C(8"') 1.381(3) ? ? yes C(8"') C(8a"' 1.397(3) ? ? yes C(8a"' C(9"') 1.493(3) ? ? yes C(9"') C(9a"' 1.492(3) ? ? 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 C(2) C(1) C(9a) 120.5(2) ? ? ? yes C(1) C(2) C(3) 119.4(2) ? ? ? yes C(2) C(3) C(4) 121.0(2) ? ? ? yes C(3) C(4) C(4a) 119.5(2) ? ? ? yes C(4) C(4a) C(9a) 121.2(2) ? ? ? yes C(4) C(4a) Se(10) 120.1(2) ? ? ? yes C(9a) C(4a) Se(10) 118.7(2) ? ? ? yes C(6) C(5) C(10a) 119.7(3) ? ? ? yes C(5) C(6) C(7) 119.8(3) ? ? ? yes C(6) C(7) C(8) 121.0(3) ? ? ? yes C(7) C(8) C(8a) 119.9(3) ? ? ? yes C(8) C(8a) C(9) 122.6(2) ? ? ? yes C(8) C(8a) C(10a) 118.4(2) ? ? ? yes C(9) C(8a) C(10a) 118.8(2) ? ? ? yes C(8a) C(9) C(9a) 111.7(2) ? ? ? yes C(8a) C(9) C(9') 124.3(2) ? ? ? yes C(9a) C(9) C(9') 123.9(2) ? ? ? yes C(1) C(9a) C(4a) 118.1(2) ? ? ? yes C(1) C(9a) C(9) 121.9(2) ? ? ? yes C(4a) C(9a) C(9) 119.8(2) ? ? ? yes C(4a) Se(10) C(10a) 94.22(10) ? ? ? yes C(5) C(10a) C(8a) 120.9(2) ? ? ? yes C(5) C(10a) Se(10) 119.1(2) ? ? ? yes C(8a) C(10a) Se(10) 119.9(2) ? ? ? yes C(2') C(1') C(9a') 120.1(3) ? ? ? yes C(1') C(2') C(3') 120.6(3) ? ? ? yes C(2') C(3') C(4') 120.2(3) ? ? ? yes C(3') C(4') C(4a') 118.7(3) ? ? ? yes C(4') C(4a') C(4b') 128.6(2) ? ? ? yes C(4') C(4a') C(9a') 121.9(2) ? ? ? yes C(4b') C(4a') C(9a') 109.2(2) ? ? ? yes C(4a') C(4b') C(5') 130.1(2) ? ? ? yes C(4a') C(4b') C(8a') 108.7(2) ? ? ? yes C(5') C(4b') C(8a') 121.1(2) ? ? ? yes C(4b') C(5') C(6') 119.2(3) ? ? ? yes C(5') C(6') C(7') 120.6(2) ? ? ? yes C(6') C(7') C(8') 121.1(3) ? ? ? yes C(7') C(8') C(8a') 119.3(2) ? ? ? yes C(4b') C(8a') C(8') 118.6(2) ? ? ? yes C(4b') C(8a') C(9') 108.8(2) ? ? ? yes C(8') C(8a') C(9') 132.6(2) ? ? ? yes C(9) C(9') C(8a') 128.2(2) ? ? ? yes C(9) C(9') C(9a') 127.6(2) ? ? ? yes C(8a') C(9') C(9a') 104.2(2) ? ? ? yes C(1') C(9a') C(4a') 118.5(2) ? ? ? yes C(1') C(9a') C(9') 132.6(2) ? ? ? yes C(4a') C(9a') C(9') 108.8(2) ? ? ? yes C(2") C(1") C(9a") 121.1(3) ? ? ? yes C(1") C(2") C(3") 119.8(3) ? ? ? yes C(2") C(3") C(4") 120.4(3) ? ? ? yes C(3") C(4") C(4a") 120.2(3) ? ? ? yes C(4") C(4a") C(9a") 120.0(2) ? ? ? yes C(4") C(4a") Se(10" 121.3(2) ? ? ? yes C(9a") C(4a") Se(10" 118.7(2) ? ? ? yes C(6") C(5") C(10a" 120.1(3) ? ? ? yes C(5") C(6") C(7") 120.0(2) ? ? ? yes C(6") C(7") C(8") 120.0(3) ? ? ? yes C(7") C(8") C(8a") 121.5(3) ? ? ? yes C(8") C(8a") C(9") 124.2(2) ? ? ? yes C(8") C(8a") C(10a" 117.6(2) ? ? ? yes C(9") C(8a") C(10a" 118.0(2) ? ? ? yes C(8a") C(9") C(9a") 111.1(2) ? ? ? yes C(8a") C(9") C(9"') 124.7(2) ? ? ? yes C(9a") C(9") C(9"') 124.2(2) ? ? ? yes C(1") C(9a") C(4a") 118.3(2) ? ? ? yes C(1") C(9a") C(9") 123.1(2) ? ? ? yes C(4a") C(9a") C(9") 118.4(2) ? ? ? yes C(4a") Se(10" C(10a" 93.3(1) ? ? ? yes C(5") C(10a" C(8a") 120.7(3) ? ? ? yes C(5") C(10a" Se(10" 120.0(2) ? ? ? yes C(8a") C(10a" Se(10" 119.2(2) ? ? ? yes C(2"') C(1"') C(9a"' 119.6(2) ? ? ? yes C(1"') C(2"') C(3"') 121.7(2) ? ? ? yes C(2"') C(3"') C(4"') 119.6(2) ? ? ? yes C(3"') C(4"') C(4a"' 119.4(2) ? ? ? yes C(4"') C(4a"' C(4b"' 129.6(2) ? ? ? yes C(4"') C(4a"' C(9a"' 121.7(2) ? ? ? yes C(4b"' C(4a"' C(9a"' 108.7(2) ? ? ? yes C(4a"' C(4b"' C(5"') 128.7(2) ? ? ? yes C(4a"' C(4b"' C(8a"' 109.3(2) ? ? ? yes C(5"') C(4b"' C(8a"' 121.8(2) ? ? ? yes C(4b"' C(5"') C(6"') 119.0(2) ? ? ? yes C(5"') C(6"') C(7"') 119.7(2) ? ? ? yes C(6"') C(7"') C(8"') 121.3(2) ? ? ? yes C(7"') C(8"') C(8a"' 119.8(2) ? ? ? yes C(4b"' C(8a"' C(8"') 118.4(2) ? ? ? yes C(4b"' C(8a"' C(9"') 108.7(2) ? ? ? yes C(8"') C(8a"' C(9"') 132.9(2) ? ? ? yes C(9") C(9"') C(8a"' 128.9(2) ? ? ? yes C(9") C(9"') C(9a"' 126.6(2) ? ? ? yes C(8a"' C(9"') C(9a"' 104.5(2) ? ? ? yes C(1"') C(9a"' C(4a"' 117.9(2) ? ? ? yes C(1"') C(9a"' C(9"') 133.1(2) ? ? ? yes C(4a"' C(9a"' C(9"') 108.7(2) ? ? ? yes #------------------------------------------------------------------------------ _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER REFERENCES ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_[M35]_Amalia_C2 _database_code_CSD 164944 #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jan 9 16:20:52 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Philips PW1100 Diffractometer Control' _computing_cell_refinement 'Philips PW1100 Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'teXsan' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 19.094(3) _cell_length_b 5.561(1) _cell_length_c 17.829(3) _cell_angle_alpha 90 _cell_angle_beta 91.19(1) _cell_angle_gamma 90 _cell_volume 1892.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 14.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2 ' _symmetry_Int_Tables_number 5 _symmetry_space_group_name_Hall ? #loop_ #_symmetry_equiv_pos_as_xyz #' +x, +y, +z' #' +x, +y, +z' #' -x, +y, -z' #' -x, +y, -z' #------------------------------------------------------------------------------ _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.000 _exptl_crystal_size_mid 0.000 _exptl_crystal_size_min 0.000 _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_meas 0.000 _chemical_formula_weight 456.01 _chemical_formula_moiety ? _chemical_compound source ? _exptl_crystal_F_000 896.00 _exptl_absorpt_coefficient_mu 1.579 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details Walker&Stuart_DIFABS _exptl_absorpt_correction_T_max 1.260 _exptl_absorpt_correction_T_min 0.588 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector scintillation _diffrn_measurement_device 'Philips PW1100/20' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 9,1,2 1,3,2 -3,1,9 _diffrn_reflns_number 2461 _reflns_number_total 2461 _reflns_number_observed 2112 _reflns_observed_criterion 2.00 _diffrn_reflns_av_R_equivalents 4.06 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 0.03661 _diffrn_orient_matrix_UB_12 0.00146 _diffrn_orient_matrix_UB_13 -0.00640 _diffrn_orient_matrix_UB_21 -0.00666 _diffrn_orient_matrix_UB_22 -0.01249 _diffrn_orient_matrix_UB_23 -0.03917 _diffrn_orient_matrix_UB_31 -0.00110 _diffrn_orient_matrix_UB_32 0.12718 _diffrn_orient_matrix_UB_33 -0.00375 #------------------------------------------------------------------------------ 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 0 104 0.003 0.002 'International Tables' H 0 64 0.000 0.000 'International Tables' Te 0 4 -0.531 1.675 'International Tables' #------------------------------------------------------------------------------ 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 Te(10) 0.74753(3) 0.735(2) 0.91611(3) 0.049 Uij ? ? C(1) 0.6340(4) 0.200 0.7846(4) 0.052 Uij ? ? C(1') 0.6071(4) 0.652(3) 0.6741(5) 0.051 Uij ? ? C(2) 0.5752(5) 0.140(3) 0.8272(5) 0.054 Uij ? ? C(2') 0.5603(5) 0.795(3) 0.6318(5) 0.058 Uij ? ? C(3) 0.5642(4) 0.251(4) 0.8923(5) 0.062 Uij ? ? C(3') 0.5825(6) 0.958(3) 0.5795(5) 0.067 Uij ? ? C(4) 0.6109(5) 0.437(3) 0.9184(5) 0.055 Uij ? ? C(4a) 0.6690(4) 0.493(3) 0.8762(4) 0.041 Uij ? ? C(4') 0.6532(5) 0.979(3) 0.5676(5) 0.060 Uij ? ? C(4a') 0.7001(5) 0.848(3) 0.6097(4) 0.046 Uij ? ? C(4b') 0.7773(5) 0.853(3) 0.6093(4) 0.047 Uij ? ? C(5') 0.8206(5) 0.995(3) 0.5665(5) 0.060 Uij ? ? C(5) 0.8845(4) 0.431(3) 0.9170(5) 0.049 Uij ? ? C(6') 0.8924(6) 0.963(3) 0.5772(5) 0.067 Uij ? ? C(6) 0.9298(4) 0.268(3) 0.8909(4) 0.052 Uij ? ? C(7') 0.9192(5) 0.799(3) 0.6281(5) 0.060 Uij ? ? C(7) 0.9144(5) 0.140(3) 0.8250(5) 0.058 Uij ? ? C(8) 0.8538(4) 0.196(3) 0.7824(4) 0.047 Uij ? ? C(8') 0.8755(5) 0.657(3) 0.6713(5) 0.052 Uij ? ? C(8a') 0.8022(4) 0.684(2) 0.6621(4) 0.041 Uij ? ? C(8a) 0.8097(4) 0.378(3) 0.8079(4) 0.038 Uij ? ? C(9) 0.7433(4) 0.446(3) 0.7651(4) 0.038 Uij ? ? C(9') 0.7409(4) 0.574(3) 0.7006(4) 0.037 Uij ? ? C(9a') 0.6785(4) 0.680(3) 0.6631(4) 0.041 Uij ? ? C(9a) 0.6797(4) 0.378(3) 0.8081(4) 0.038 Uij ? ? C(10a) 0.8237(4) 0.491(3) 0.8762(4) 0.042 Uij ? ? H(1) 0.642 0.117 0.739 0.063 Uij ? ? H(1') 0.590 0.539 0.709 0.061 Uij ? ? H(2) 0.543 0.021 0.810 0.065 Uij ? ? H(2') 0.511 0.778 0.640 0.070 Uij ? ? H(3) 0.525 0.207 0.922 0.074 Uij ? ? H(3') 0.550 1.054 0.552 0.081 Uij ? ? H(4) 0.602 0.520 0.964 0.066 Uij ? ? H(4') 0.669 1.084 0.530 0.072 Uij ? ? H(5) 0.894 0.507 0.964 0.059 Uij ? ? H(5') 0.802 1.108 0.532 0.072 Uij ? ? H(6) 0.973 0.239 0.917 0.063 Uij ? ? H(6') 0.924 1.057 0.549 0.080 Uij ? ? H(7) 0.945 0.015 0.809 0.070 Uij ? ? H(7') 0.969 0.783 0.634 0.072 Uij ? ? H(8) 0.843 0.112 0.737 0.057 Uij ? ? H(8') 0.895 0.544 0.706 0.063 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 Te(10) 0.0509(3) 0.0471(2) 0.0486(3) 0.0000(4) 0.0010(2) -0.0098(3) C(1) 0.043(4) 0.068(9) 0.047(4) -0.007(5) 0.004(3) 0.001(4) C(1') 0.040(5) 0.058(5) 0.055(5) -0.001(4) -0.013(4) 0.003(4) C(2) 0.048(5) 0.058(4) 0.057(5) -0.008(4) -0.001(4) 0.007(4) C(2') 0.048(5) 0.061(7) 0.065(5) 0.008(4) -0.010(4) -0.008(4) C(3) 0.042(4) 0.087(7) 0.057(5) 0.006(9) 0.008(3) 0.024(8) C(3') 0.073(7) 0.073(6) 0.056(5) 0.007(6) -0.028(5) 0.008(5) C(4) 0.042(5) 0.077(6) 0.046(5) 0.005(5) 0.006(4) -0.001(5) C(4a) 0.039(4) 0.049(4) 0.034(4) 0.007(4) 0.002(3) 0.003(3) C(4') 0.066(7) 0.075(6) 0.038(4) 0.009(5) -0.003(4) -0.002(4) C(4a') 0.047(5) 0.059(4) 0.031(4) 0.008(4) -0.006(3) -0.007(3) C(4b') 0.057(5) 0.054(4) 0.028(4) -0.009(4) 0.004(4) -0.010(3) C(5') 0.062(6) 0.075(6) 0.042(4) -0.016(5) 0.003(4) 0.013(4) C(5) 0.042(5) 0.060(5) 0.045(4) 0.001(4) -0.002(4) 0.001(4) C(6') 0.092(8) 0.068(6) 0.041(5) -0.024(6) 0.025(5) 0.011(4) C(6) 0.040(4) 0.062(7) 0.054(4) 0.002(5) -0.005(3) 0.013(5) C(7') 0.045(5) 0.073(8) 0.063(5) -0.011(4) 0.026(4) -0.006(4) C(7) 0.041(5) 0.065(5) 0.069(6) 0.010(4) 0.021(4) 0.019(5) C(8) 0.041(4) 0.055(8) 0.046(4) 0.010(4) 0.002(3) 0.008(4) C(8') 0.046(5) 0.061(5) 0.050(5) 0.003(4) 0.004(4) 0.000(4) C(8a') 0.043(4) 0.048(6) 0.032(4) 0.001(3) 0.004(3) -0.007(3) C(8a) 0.030(4) 0.047(4) 0.035(4) -0.004(3) 0.003(3) 0.006(3) C(9) 0.031(4) 0.045(4) 0.040(4) -0.001(3) 0.000(3) -0.002(3) C(9') 0.040(4) 0.043(4) 0.028(3) 0.002(3) 0.003(3) -0.002(3) C(9a') 0.045(4) 0.048(6) 0.032(4) 0.004(3) -0.010(3) -0.007(3) C(9a) 0.029(4) 0.046(4) 0.038(4) 0.008(3) -0.001(3) 0.008(3) C(10a) 0.033(4) 0.052(4) 0.039(4) -0.005(4) -0.001(3) -0.004(3) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _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 2112 _refine_ls_number_parameters 243 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0410 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0530 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.730 _refine_ls_shift/esd_max 0.0010 _refine_ls_shift/esd_mean ? _refine_diff_density_min 0.86 _refine_diff_density_max -0.76 #------------------------------------------------------------------------------ _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 Te(10) C(4a) 2.126(8) ? ? yes Te(10) C(10a) 2.123(8) ? ? yes C(1) C(2) 1.41(1) ? ? yes C(1) C(9a) 1.38(1) ? ? yes C(1') C(2') 1.40(1) ? ? yes C(1') C(9a') 1.39(1) ? ? yes C(2) C(3) 1.34(2) ? ? yes C(2') C(3') 1.37(1) ? ? yes C(3) C(4) 1.44(2) ? ? yes C(3') C(4') 1.38(1) ? ? yes C(4) C(4a) 1.39(1) ? ? yes C(4a) C(9a) 1.39(1) ? ? yes C(4') C(4a') 1.37(1) ? ? yes C(4a') C(4b') 1.48(1) ? ? yes C(4a') C(9a') 1.40(1) ? ? yes C(4b') C(5') 1.38(1) ? ? yes C(4b') C(8a') 1.41(1) ? ? yes C(5') C(6') 1.39(1) ? ? yes C(5) C(6) 1.35(1) ? ? yes C(5) C(10a) 1.40(1) ? ? yes C(6') C(7') 1.38(1) ? ? yes C(6) C(7) 1.40(1) ? ? yes C(7') C(8') 1.40(1) ? ? yes C(7) C(8) 1.41(1) ? ? yes C(8) C(8a) 1.40(1) ? ? yes C(8') C(8a') 1.41(1) ? ? yes C(8a') C(9') 1.50(1) ? ? yes C(8a) C(9) 1.51(1) ? ? yes C(8a) C(10a) 1.39(1) ? ? yes C(9) C(9') 1.35(1) ? ? yes C(9) C(9a) 1.50(1) ? ? yes C(9') C(9a') 1.478(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 C(4a) Te(10) C(10a) 88.1(3) ? ? ? yes C(2) C(1) C(9a) 120.9(8) ? ? ? yes C(2') C(1') C(9a') 118.4(8) ? ? ? yes C(1) C(2) C(3) 120.0(10) ? ? ? yes C(1') C(2') C(3') 122.4(9) ? ? ? yes C(2) C(3) C(4) 120.4(8) ? ? ? yes C(2') C(3') C(4') 118.5(9) ? ? ? yes C(3) C(4) C(4a) 118.9(8) ? ? ? yes Te(10) C(4a) C(4) 121.7(6) ? ? ? yes Te(10) C(4a) C(9a) 118.0(6) ? ? ? yes C(4) C(4a) C(9a) 120.2(8) ? ? ? yes C(3') C(4') C(4a') 120.4(10) ? ? ? yes C(4') C(4a') C(4b') 129.2(9) ? ? ? yes C(4') C(4a') C(9a') 121.9(9) ? ? ? yes C(4b') C(4a') C(9a') 109.0(7) ? ? ? yes C(4a') C(4b') C(5') 128.5(9) ? ? ? yes C(4a') C(4b') C(8a') 107.9(7) ? ? ? yes C(5') C(4b') C(8a') 123.6(9) ? ? ? yes C(4b') C(5') C(6') 116.8(9) ? ? ? yes C(6) C(5) C(10a) 120.9(8) ? ? ? yes C(5') C(6') C(7') 121.7(8) ? ? ? yes C(5) C(6) C(7) 120.5(8) ? ? ? yes C(6') C(7') C(8') 121.4(9) ? ? ? yes C(6) C(7) C(8) 119.8(9) ? ? ? yes C(7) C(8) C(8a) 118.7(8) ? ? ? yes C(7') C(8') C(8a') 118.5(8) ? ? ? yes C(4b') C(8a') C(8') 117.9(7) ? ? ? yes C(4b') C(8a') C(9') 108.9(7) ? ? ? yes C(8') C(8a') C(9') 133.1(7) ? ? ? yes C(8) C(8a) C(9) 121.4(7) ? ? ? yes C(8) C(8a) C(10a) 120.3(7) ? ? ? yes C(9) C(8a) C(10a) 118.1(7) ? ? ? yes C(8a) C(9) C(9') 125.0(7) ? ? ? yes C(8a) C(9) C(9a) 111.0(6) ? ? ? yes C(9') C(9) C(9a) 123.6(7) ? ? ? yes C(8a') C(9') C(9) 126.2(7) ? ? ? yes C(8a') C(9') C(9a') 105.0(6) ? ? ? yes C(9) C(9') C(9a') 127.5(7) ? ? ? yes C(1') C(9a') C(4a') 118.4(7) ? ? ? yes C(1') C(9a') C(9') 132.4(7) ? ? ? yes C(4a') C(9a') C(9') 109.1(7) ? ? ? yes C(1) C(9a) C(4a) 119.5(7) ? ? ? yes C(1) C(9a) C(9) 122.7(7) ? ? ? yes C(4a) C(9a) C(9) 117.7(7) ? ? ? yes Te(10) C(10a) C(5) 123.0(6) ? ? ? yes Te(10) C(10a) C(8a) 117.5(6) ? ? ? yes C(5) C(10a) C(8a) 119.4(8) ? ? ? yes #------------------------------------------------------------------------------ _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER REFERENCES ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;