# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 # CCDC Number: 440/254 data_geo597 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H10 N2 O2' _chemical_formula_weight 250.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.0095(19) _cell_length_b 17.599(3) _cell_length_c 8.826(2) _cell_angle_alpha 90.00 _cell_angle_beta 105.42(3) _cell_angle_gamma 90.00 _cell_volume 1199.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 520 _exptl_absorpt_coefficient_mu 0.055 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4437 _diffrn_reflns_av_R_equivalents 0.1152 _diffrn_reflns_av_sigmaI/netI 0.1247 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 22.99 _reflns_number_total 1630 _reflns_number_gt 856 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1630 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1225 _refine_ls_R_factor_gt 0.0651 _refine_ls_wR_factor_ref 0.1940 _refine_ls_wR_factor_gt 0.1690 _refine_ls_goodness_of_fit_ref 0.918 _refine_ls_restrained_S_all 0.918 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4249(4) 0.1804(2) 0.0790(4) 0.0311(10) Uani 1 d . . . O2 O 0.8682(4) 0.1660(2) -0.1293(4) 0.0352(10) Uani 1 d . . . N1 N 0.7417(5) 0.1297(2) 0.0592(4) 0.0266(11) Uani 1 d . . . N2 N 0.8681(7) -0.0162(3) -0.2029(6) 0.0579(16) Uani 1 d . . . C1 C 0.4324(6) 0.1327(3) -0.0417(6) 0.0280(13) Uani 1 d . . . C2 C 0.5901(6) 0.1040(3) -0.0542(5) 0.0264(12) Uani 1 d . . . C3 C 0.5917(6) 0.0524(3) -0.1738(6) 0.0274(13) Uani 1 d . . . C4 C 0.4383(7) 0.0343(3) -0.2825(6) 0.0361(14) Uani 1 d . . . H4 H 0.4396 0.0004 -0.3646 0.043 Uiso 1 calc R . . C5 C 0.2834(7) 0.0650(3) -0.2726(6) 0.0377(14) Uani 1 d . . . H5 H 0.1806 0.0532 -0.3493 0.045 Uiso 1 calc R . . C6 C 0.2789(7) 0.1131(3) -0.1505(6) 0.0380(14) Uani 1 d . . . H6 H 0.1727 0.1324 -0.1410 0.046 Uiso 1 calc R . . C7 C 0.5523(7) 0.1676(3) 0.2192(6) 0.0284(13) Uani 1 d . . . C8 C 0.7145(6) 0.1404(3) 0.2144(6) 0.0275(13) Uani 1 d . . . C9 C 0.8339(7) 0.1219(3) 0.3514(6) 0.0308(13) Uani 1 d . . . H9 H 0.9407 0.1006 0.3488 0.037 Uiso 1 calc R . . C10 C 0.7972(7) 0.1348(3) 0.4952(6) 0.0329(14) Uani 1 d . . . H10 H 0.8794 0.1229 0.5898 0.040 Uiso 1 calc R . . C11 C 0.6366(7) 0.1659(3) 0.4972(6) 0.0340(14) Uani 1 d . . . H11 H 0.6129 0.1764 0.5939 0.041 Uiso 1 calc R . . C12 C 0.5132(7) 0.1812(3) 0.3593(6) 0.0314(13) Uani 1 d . . . H12 H 0.4042 0.2005 0.3608 0.038 Uiso 1 calc R . . C13 C 0.8734(6) 0.1667(3) 0.0120(6) 0.0273(13) Uani 1 d . . . C14 C 1.0162(7) 0.2024(3) 0.1345(6) 0.0340(14) Uani 1 d . . . H14A H 0.9938 0.1965 0.2366 0.041 Uiso 1 calc R . . H14B H 1.0229 0.2560 0.1114 0.041 Uiso 1 calc R . . H14C H 1.1250 0.1780 0.1353 0.041 Uiso 1 calc R . . C15 C 0.7502(8) 0.0166(3) -0.1856(6) 0.0403(15) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.036(2) 0.039(2) 0.023(2) -0.0030(17) 0.0145(17) 0.0070(17) O2 0.033(2) 0.049(3) 0.028(2) -0.0013(18) 0.0151(17) -0.0035(18) N1 0.030(2) 0.036(3) 0.016(2) -0.004(2) 0.011(2) -0.003(2) N2 0.058(3) 0.061(4) 0.064(4) -0.008(3) 0.033(3) 0.009(3) C1 0.032(3) 0.034(3) 0.021(3) 0.005(2) 0.012(3) 0.003(2) C2 0.029(3) 0.038(3) 0.016(3) 0.006(2) 0.011(2) -0.002(2) C3 0.033(3) 0.029(3) 0.025(3) 0.004(2) 0.016(3) 0.000(2) C4 0.046(4) 0.038(4) 0.028(3) -0.004(3) 0.016(3) -0.005(3) C5 0.041(3) 0.046(4) 0.027(3) -0.005(3) 0.009(3) -0.006(3) C6 0.029(3) 0.052(4) 0.035(3) 0.003(3) 0.012(3) 0.000(3) C7 0.037(3) 0.031(3) 0.019(3) 0.004(2) 0.013(3) 0.004(3) C8 0.035(3) 0.032(3) 0.021(3) -0.003(2) 0.017(3) -0.005(2) C9 0.033(3) 0.036(4) 0.023(3) 0.001(3) 0.008(3) -0.005(2) C10 0.043(3) 0.038(4) 0.017(3) -0.002(2) 0.006(3) -0.003(3) C11 0.054(4) 0.032(3) 0.021(3) -0.005(3) 0.020(3) -0.012(3) C12 0.037(3) 0.036(3) 0.028(3) -0.003(3) 0.021(3) -0.002(3) C13 0.030(3) 0.037(3) 0.020(3) 0.002(2) 0.014(2) 0.001(2) C14 0.034(3) 0.039(3) 0.035(3) -0.006(3) 0.018(3) -0.007(3) C15 0.057(4) 0.035(4) 0.035(4) -0.001(3) 0.023(3) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.371(6) . ? O1 C7 1.397(6) . ? O2 C13 1.237(5) . ? N1 C13 1.394(6) . ? N1 C2 1.426(6) . ? N1 C8 1.455(5) . ? N2 C15 1.151(7) . ? C1 C6 1.387(7) . ? C1 C2 1.391(6) . ? C2 C3 1.395(7) . ? C3 C4 1.380(8) . ? C3 C15 1.445(8) . ? C4 C5 1.378(7) . ? C5 C6 1.378(8) . ? C7 C12 1.375(6) . ? C7 C8 1.396(7) . ? C8 C9 1.367(7) . ? C9 C10 1.395(6) . ? C10 C11 1.402(7) . ? C11 C12 1.375(7) . ? C13 C14 1.489(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C7 114.7(4) . . ? C13 N1 C2 120.6(4) . . ? C13 N1 C8 122.4(4) . . ? C2 N1 C8 112.9(4) . . ? O1 C1 C6 118.4(4) . . ? O1 C1 C2 120.8(5) . . ? C6 C1 C2 120.8(5) . . ? C1 C2 C3 119.1(5) . . ? C1 C2 N1 116.8(4) . . ? C3 C2 N1 124.1(4) . . ? C4 C3 C2 119.4(4) . . ? C4 C3 C15 119.1(5) . . ? C2 C3 C15 121.5(5) . . ? C5 C4 C3 121.0(5) . . ? C4 C5 C6 120.1(5) . . ? C5 C6 C1 119.4(5) . . ? C12 C7 C8 121.5(5) . . ? C12 C7 O1 118.8(4) . . ? C8 C7 O1 119.7(4) . . ? C9 C8 C7 119.6(4) . . ? C9 C8 N1 123.9(4) . . ? C7 C8 N1 116.5(5) . . ? C8 C9 C10 119.9(5) . . ? C9 C10 C11 119.4(5) . . ? C12 C11 C10 120.7(4) . . ? C7 C12 C11 118.7(5) . . ? O2 C13 N1 118.1(5) . . ? O2 C13 C14 123.4(4) . . ? N1 C13 C14 118.5(4) . . ? N2 C15 C3 174.4(6) . . ? _diffrn_measured_fraction_theta_max 0.938 _diffrn_reflns_theta_full 22.99 _diffrn_measured_fraction_theta_full 0.938 _refine_diff_density_max 0.429 _refine_diff_density_min -0.421 _refine_diff_density_rms 0.077  data_geo598 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H10 N2 O2' _chemical_formula_weight 250.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0080 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8719(15) _cell_length_b 7.8232(12) _cell_length_c 12.9433(16) _cell_angle_alpha 90.00 _cell_angle_beta 99.176(15) _cell_angle_gamma 90.00 _cell_volume 1186.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 520 _exptl_absorpt_coefficient_mu 0.056 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6426 _diffrn_reflns_av_R_equivalents 0.1016 _diffrn_reflns_av_sigmaI/netI 0.0580 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 23.00 _reflns_number_total 1642 _reflns_number_gt 1423 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+9.0490P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.065(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1642 _refine_ls_number_parameters 173 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1212 _refine_ls_R_factor_gt 0.1113 _refine_ls_wR_factor_ref 0.2972 _refine_ls_wR_factor_gt 0.2915 _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_restrained_S_all 1.131 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4295(4) 0.2486(6) 0.3712(3) 0.0320(13) Uani 1 d . . . O2 O 0.2613(4) 0.3506(7) 0.0288(3) 0.0430(15) Uani 1 d . . . N1 N 0.2893(4) 0.3907(7) 0.2048(4) 0.0270(13) Uani 1 d . . . N2 N 0.8633(6) 0.4292(10) 0.2399(5) 0.053(2) Uani 1 d . . . C1 C 0.4779(5) 0.3361(8) 0.2961(5) 0.0285(16) Uani 1 d . . . C2 C 0.4097(5) 0.4117(8) 0.2117(4) 0.0251(15) Uani 1 d . . . C3 C 0.4603(6) 0.5049(9) 0.1396(5) 0.0320(16) Uani 1 d . . . H3 H 0.4146 0.5627 0.0845 0.038 Uiso 1 calc R . . C4 C 0.5766(6) 0.5120(9) 0.1491(5) 0.0339(17) Uani 1 d . . . H4 H 0.6108 0.5741 0.1002 0.041 Uiso 1 calc R . . C5 C 0.6447(5) 0.4274(9) 0.2312(5) 0.0303(16) Uani 1 d . . . C6 C 0.5955(5) 0.3424(8) 0.3069(5) 0.0276(15) Uani 1 d . . . H6 H 0.6412 0.2902 0.3642 0.033 Uiso 1 calc R . . C7 C 0.3236(5) 0.3123(9) 0.3869(5) 0.0293(16) Uani 1 d . . . C8 C 0.2514(5) 0.3835(8) 0.3047(5) 0.0268(15) Uani 1 d . . . C9 C 0.1496(6) 0.4575(9) 0.3224(5) 0.0341(17) Uani 1 d . . . H9 H 0.1010 0.5113 0.2675 0.041 Uiso 1 calc R . . C10 C 0.1209(6) 0.4508(9) 0.4226(6) 0.0393(19) Uani 1 d . . . H10 H 0.0523 0.5003 0.4354 0.047 Uiso 1 calc R . . C11 C 0.1925(6) 0.3720(10) 0.5034(5) 0.0411(19) Uani 1 d . . . H11 H 0.1711 0.3641 0.5701 0.049 Uiso 1 calc R . . C12 C 0.2955(6) 0.3047(9) 0.4858(5) 0.0351(17) Uani 1 d . . . H12 H 0.3458 0.2544 0.5409 0.042 Uiso 1 calc R . . C13 C 0.2223(5) 0.3458(8) 0.1093(5) 0.0298(16) Uani 1 d . . . C14 C 0.1016(6) 0.2880(10) 0.1109(5) 0.0391(18) Uani 1 d . . . H14A H 0.0653 0.2610 0.0402 0.047 Uiso 1 calc R . . H14B H 0.0595 0.3785 0.1389 0.047 Uiso 1 calc R . . H14C H 0.1022 0.1871 0.1545 0.047 Uiso 1 calc R . . C15 C 0.7664(6) 0.4290(9) 0.2372(5) 0.0346(17) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.031(3) 0.040(3) 0.025(2) 0.006(2) 0.0038(19) -0.001(2) O2 0.046(3) 0.063(4) 0.021(3) 0.002(2) 0.007(2) -0.006(3) N1 0.025(3) 0.036(3) 0.020(3) 0.004(2) 0.006(2) 0.000(2) N2 0.039(4) 0.070(5) 0.052(4) -0.002(4) 0.010(3) 0.003(3) C1 0.031(4) 0.032(4) 0.023(3) 0.001(3) 0.008(3) -0.001(3) C2 0.026(3) 0.029(3) 0.021(3) -0.001(3) 0.005(3) 0.001(3) C3 0.036(4) 0.037(4) 0.022(3) 0.000(3) 0.005(3) 0.003(3) C4 0.036(4) 0.038(4) 0.029(4) -0.001(3) 0.009(3) -0.006(3) C5 0.031(4) 0.034(4) 0.026(3) -0.003(3) 0.006(3) 0.000(3) C6 0.027(3) 0.032(4) 0.023(3) 0.000(3) 0.000(3) -0.001(3) C7 0.029(4) 0.036(4) 0.023(3) 0.001(3) 0.004(3) -0.005(3) C8 0.029(3) 0.031(3) 0.022(3) 0.000(3) 0.008(3) -0.003(3) C9 0.036(4) 0.037(4) 0.031(4) 0.005(3) 0.010(3) 0.003(3) C10 0.039(4) 0.042(4) 0.040(4) -0.003(3) 0.018(3) -0.002(3) C11 0.043(4) 0.058(5) 0.024(4) -0.005(3) 0.013(3) -0.009(4) C12 0.042(4) 0.040(4) 0.023(3) 0.003(3) 0.003(3) -0.007(3) C13 0.032(4) 0.034(4) 0.023(3) 0.003(3) 0.000(3) 0.005(3) C14 0.041(4) 0.044(4) 0.031(4) 0.001(3) 0.000(3) -0.006(3) C15 0.029(4) 0.040(4) 0.036(4) 0.001(3) 0.011(3) 0.005(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.386(8) . ? O1 C7 1.397(8) . ? O2 C13 1.206(8) . ? N1 C13 1.403(8) . ? N1 C2 1.426(8) . ? N1 C8 1.438(8) . ? N2 C15 1.146(9) . ? C1 C6 1.382(9) . ? C1 C2 1.384(9) . ? C2 C3 1.394(9) . ? C3 C4 1.368(9) . ? C4 C5 1.394(10) . ? C5 C6 1.387(9) . ? C5 C15 1.434(9) . ? C7 C8 1.373(9) . ? C7 C12 1.375(9) . ? C8 C9 1.391(9) . ? C9 C10 1.395(9) . ? C10 C11 1.382(11) . ? C11 C12 1.384(10) . ? C13 C14 1.506(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C7 114.2(5) . . ? C13 N1 C2 120.4(5) . . ? C13 N1 C8 124.6(5) . . ? C2 N1 C8 113.7(5) . . ? C6 C1 C2 121.3(6) . . ? C6 C1 O1 118.2(5) . . ? C2 C1 O1 120.5(5) . . ? C1 C2 C3 119.4(6) . . ? C1 C2 N1 117.1(5) . . ? C3 C2 N1 123.5(5) . . ? C4 C3 C2 119.9(6) . . ? C3 C4 C5 120.2(6) . . ? C6 C5 C4 120.5(6) . . ? C6 C5 C15 119.9(6) . . ? C4 C5 C15 119.6(6) . . ? C1 C6 C5 118.5(6) . . ? C8 C7 C12 121.6(6) . . ? C8 C7 O1 119.8(5) . . ? C12 C7 O1 118.5(6) . . ? C7 C8 C9 119.6(6) . . ? C7 C8 N1 117.8(5) . . ? C9 C8 N1 122.4(6) . . ? C8 C9 C10 119.0(6) . . ? C11 C10 C9 120.5(6) . . ? C10 C11 C12 119.9(6) . . ? C7 C12 C11 119.2(6) . . ? O2 C13 N1 120.7(6) . . ? O2 C13 C14 121.2(6) . . ? N1 C13 C14 118.1(5) . . ? N2 C15 C5 178.6(7) . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 23.00 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 0.606 _refine_diff_density_min -0.484 _refine_diff_density_rms 0.099