#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010628.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010628 loop_ _publ_author_name 'Kang, Jun-Gill' 'Hong, Jung-Pyo' 'Suh, Il-Hwan' _publ_section_title ; N-(4-Cyanophenyl)-\a-(4-methoxyphenyl)nitrone ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 231 _journal_page_last 232 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac 'C15 H12 N2 O2' _chemical_formula_moiety 'C15 H12 N2 O2' _chemical_formula_sum 'C15 H12 N2 O2' _chemical_formula_weight 252.27 _chemical_name_systematic ; 4-cyano-N-(4-methoxybenzylidene)phenylamine N-oxide ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL97 _cell_angle_alpha 99.469(16) _cell_angle_beta 96.999(12) _cell_angle_gamma 94.79(2) _cell_formula_units_Z 4 _cell_length_a 7.5821(16) _cell_length_b 7.613(2) _cell_length_c 22.270(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 14.24 _cell_measurement_theta_min 11.28 _cell_volume 1251.5(5) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1998)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Enraf Nonius CAD-4' _diffrn_measurement_method 'non-profiled \w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .054 _diffrn_reflns_av_sigmaI/netI .040 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4490 _diffrn_reflns_theta_full 24.97 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.72 _diffrn_standards_decay_% 1 _diffrn_standards_interval_time 300 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .091 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 528 _exptl_crystal_size_max .50 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .13 _refine_diff_density_max .235 _refine_diff_density_min -.218 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 415 _refine_ls_number_reflns 4370 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.009 _refine_ls_R_factor_all .103 _refine_ls_R_factor_gt .056 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^+0.0037P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .177 _reflns_number_gt 2688 _reflns_number_total 4370 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ja1009.cif _[local]_cod_data_source_block I _cod_database_code 2010628 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .7959(3) .9605(3) .27680(10) .0433(5) Uani d . 1 . . N N2 .1462(4) .7417(5) .44413(15) .0917(10) Uani d . 1 . . N N1' .7037(3) .4843(3) .21981(10) .0434(5) Uani d . 1 . . N N2' 1.3438(4) .7014(4) .04902(15) .0909(10) Uani d . 1 . . N O1 1.1627(2) 1.1878(3) .04454(8) .0566(5) Uani d . 1 . . O O2 .9563(2) .9373(3) .29949(9) .0661(6) Uani d . 1 . . O O1' .3274(3) .2712(3) .45091(9) .0643(6) Uani d . 1 . . O O2' .5471(2) .4284(3) .18879(9) .0654(6) Uani d . 1 . . O C1 1.3531(4) 1.1915(5) .04987(15) .0617(8) Uani d . 1 . . C H1A 1.384(4) 1.240(4) .0143(17) .092 Uiso d . 1 . . H H1B 1.395(4) 1.065(5) .0522(15) .092 Uiso d . 1 . . H H1C 1.414(4) 1.282(4) .0882(16) .092 Uiso d . 1 . . H C2 1.0789(3) 1.1401(3) .09096(11) .0421(6) Uani d . 1 . . C C3 1.1630(4) 1.0999(4) .14506(12) .0444(6) Uani d . 1 . . C H3 1.290(4) 1.105(3) .1518(12) .053 Uiso d . 1 . . H C4 1.0646(3) 1.0580(4) .19024(12) .0436(6) Uani d . 1 . . C H4 1.121(3) 1.018(3) .2271(13) .052 Uiso d . 1 . . H C5 .8786(3) 1.0564(3) .18225(11) .0406(6) Uani d . 1 . . C C6 .7974(4) 1.0983(4) .12670(13) .0485(7) Uani d . 1 . . C H6 .670(4) 1.097(3) .1205(12) .058 Uiso d . 1 . . H C7 .8937(4) 1.1374(4) .08193(13) .0485(7) Uani d . 1 . . C H7 .830(3) 1.175(3) .0442(13) .058 Uiso d . 1 . . H C8 .7604(4) 1.0176(4) .22476(13) .0451(7) Uani d . 1 . . C H8 .643(4) 1.037(3) .2172(12) .054 Uiso d . 1 . . H C9 .6541(3) .9175(3) .31210(11) .0404(6) Uani d . 1 . . C C10 .4801(3) .8680(4) .28446(13) .0486(7) Uani d . 1 . . C H10 .449(3) .865(3) .2395(13) .058 Uiso d . 1 . . H C11 .3493(4) .8268(4) .31945(13) .0519(7) Uani d . 1 . . C H11 .227(4) .788(4) .3017(13) .062 Uiso d . 1 . . H C12 .3947(3) .8296(3) .38184(13) .0468(7) Uani d . 1 . . C C13 .5692(4) .8775(4) .40908(14) .0574(8) Uani d . 1 . . C H13 .597(4) .867(4) .4524(14) .069 Uiso d . 1 . . H C14 .6993(4) .9201(4) .37420(13) .0534(7) Uani d . 1 . . C H14 .820(4) .948(4) .3916(13) .064 Uiso d . 1 . . H C15 .2571(4) .7820(4) .41726(14) .0620(8) Uani d . 1 . . C C1' .1378(5) .2319(6) .43870(19) .0759(10) Uani d . 1 . . C H1'A .098(5) .205(5) .4759(19) .114 Uiso d . 1 . . H H1'B .100(5) .129(5) .4023(19) .114 Uiso d . 1 . . H H1'C .088(5) .336(5) .4291(19) .114 Uiso d . 1 . . H C2' .4158(4) .3222(4) .40574(12) .0482(7) Uani d . 1 . . C C3' .3397(4) .3088(4) .34534(13) .0499(7) Uani d . 1 . . C H3' .227(4) .258(4) .3331(13) .060 Uiso d . 1 . . H C4' .4415(3) .3612(4) .30258(13) .0476(7) Uani d . 1 . . C H4' .386(4) .361(3) .2604(13) .057 Uiso d . 1 . . H C5' .6195(3) .4309(3) .31936(11) .0398(6) Uani d . 1 . . C C6' .6921(4) .4450(4) .38139(13) .0508(7) Uani d . 1 . . C H6' .820(4) .493(4) .3937(13) .061 Uiso d . 1 . . H C7' .5928(4) .3908(4) .42374(13) .0547(8) Uani d . 1 . . C H7' .644(4) .396(4) .4641(14) .066 Uiso d . 1 . . H C8' .7382(3) .4901(4) .27943(12) .0437(6) Uani d . 1 . . C H8' .856(3) .550(3) .2976(12) .052 Uiso d . 1 . . H C9' .8423(3) .5360(3) .18473(11) .0402(6) Uani d . 1 . . C C10' 1.0201(3) .5209(3) .20360(12) .0430(6) Uani d . 1 . . C H10' 1.050(3) .467(3) .2398(12) .052 Uiso d . 1 . . H C11' 1.1471(4) .5627(4) .16765(12) .0467(7) Uani d . 1 . . C H11' 1.266(4) .549(4) .1781(13) .056 Uiso d . 1 . . H C12' 1.0962(3) .6208(3) .11273(12) .0461(7) Uani d . 1 . . C C13' .9180(4) .6361(4) .09377(13) .0512(7) Uani d . 1 . . C H13' .889(4) .682(3) .0543(13) .061 Uiso d . 1 . . H C14' .7899(4) .5930(4) .12963(12) .0466(7) Uani d . 1 . . C H14' .665(4) .592(3) .1169(12) .056 Uiso d . 1 . . H C15' 1.2334(4) .6654(4) .07651(14) .0594(8) Uani d . 1 . . 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 N1 .0340(12) .0558(14) .0421(12) .0057(9) .0077(10) .0124(10) N2 .0696(19) .128(3) .096(2) .0106(17) .0412(18) .052(2) N1' .0332(12) .0552(14) .0418(13) .0043(9) .0058(10) .0083(10) N2' .074(2) .123(3) .097(2) .0177(17) .0457(19) .054(2) O1 .0475(12) .0852(14) .0403(11) .0015(10) .0128(9) .0182(10) O2 .0322(10) .1174(18) .0549(12) .0120(10) .0048(9) .0324(12) O1' .0608(13) .0868(15) .0474(12) -.0075(11) .0176(10) .0185(10) O2' .0313(10) .1156(18) .0479(12) -.0013(10) .0024(9) .0169(11) C1 .0450(18) .092(3) .0511(18) .0016(16) .0138(14) .0194(18) C2 .0458(15) .0444(15) .0362(14) .0025(11) .0099(12) .0055(11) C3 .0360(14) .0544(17) .0436(15) .0042(12) .0057(12) .0106(12) C4 .0414(15) .0525(16) .0393(15) .0055(12) .0075(12) .0132(12) C5 .0383(14) .0421(15) .0422(15) .0029(11) .0070(12) .0092(11) C6 .0384(15) .0596(18) .0493(16) .0042(13) .0038(13) .0171(13) C7 .0457(16) .0597(18) .0415(15) .0053(13) .0042(13) .0148(13) C8 .0352(14) .0553(17) .0487(16) .0082(12) .0079(12) .0173(13) C9 .0378(14) .0431(15) .0424(15) .0052(11) .0106(12) .0092(11) C10 .0413(15) .0619(18) .0444(16) .0029(12) .0050(13) .0160(14) C11 .0343(15) .067(2) .0563(18) .0029(13) .0081(13) .0177(14) C12 .0428(15) .0513(17) .0518(17) .0070(12) .0170(13) .0158(13) C13 .0526(18) .079(2) .0433(17) .0016(15) .0105(14) .0178(15) C14 .0405(16) .074(2) .0449(17) -.0036(14) .0043(13) .0152(14) C15 .0537(19) .074(2) .067(2) .0091(15) .0228(16) .0270(17) C1' .061(2) .099(3) .075(2) -.0007(19) .0321(19) .024(2) C2' .0536(17) .0506(17) .0435(16) .0030(13) .0154(13) .0126(12) C3' .0370(15) .0622(19) .0493(17) -.0038(13) .0088(13) .0091(14) C4' .0412(15) .0586(18) .0424(15) .0002(12) .0045(13) .0110(13) C5' .0396(14) .0407(14) .0390(14) .0050(11) .0058(11) .0064(11) C6' .0411(15) .0652(19) .0458(16) -.0010(13) .0042(13) .0134(14) C7' .0571(19) .066(2) .0399(16) -.0028(14) .0033(14) .0132(14) C8' .0368(14) .0545(17) .0386(15) -.0002(12) .0048(12) .0073(12) C9' .0397(14) .0424(15) .0379(14) .0034(11) .0072(11) .0047(11) C10' .0400(15) .0512(17) .0389(15) .0047(12) .0058(12) .0103(12) C11' .0359(15) .0552(17) .0502(16) .0052(12) .0086(13) .0107(13) C12' .0458(16) .0480(16) .0468(16) .0038(12) .0141(13) .0102(12) C13' .0540(18) .0588(18) .0463(16) .0099(13) .0132(14) .0190(14) C14' .0405(15) .0565(17) .0452(16) .0094(12) .0049(13) .0148(13) C15' .0553(19) .069(2) .0615(19) .0087(15) .0192(16) .0241(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 O2 . 1.297(3) yes N1 C8 . 1.309(3) yes N1 C9 . 1.454(3) yes N2 C15 . 1.139(3) yes O1 C2 . 1.360(3) yes O1 C1 . 1.432(3) yes N1' O2' . 1.299(3) yes N1' C8' . 1.314(3) yes N1' C9' . 1.450(3) yes N2' C15' . 1.137(4) yes O1' C2' . 1.364(3) yes O1' C1' . 1.427(4) yes C1 H1A . .97(4) no C1 H1B . 1.05(3) no C1 H1C . 1.04(3) no C2 C3 . 1.385(4) no C2 C7 . 1.392(4) no C3 C4 . 1.386(4) no C3 H3 . .96(3) no C4 C5 . 1.398(3) no C4 H4 . .98(3) no C5 C6 . 1.410(4) no C5 C8 . 1.429(3) no C6 C7 . 1.362(4) no C6 H6 . .95(3) no C7 H7 . 1.01(3) no C8 H8 . .91(3) no C9 C10 . 1.380(4) no C9 C14 . 1.380(4) no C10 C11 . 1.380(4) no C10 H10 . 1.00(3) no C11 C12 . 1.386(4) no C11 H11 . .96(3) no C12 C13 . 1.379(4) no C12 C15 . 1.440(4) no C13 C14 . 1.377(4) no C13 H13 . .98(3) no C14 H14 . .94(3) no C1' H1'A . .96(4) no C1' H1'B . 1.03(4) no C1' H1'C . .95(4) no C2' C3' . 1.382(4) no C2' C7' . 1.385(4) no C3' C4' . 1.384(4) no C3' H3' . .90(3) no C4' C5' . 1.391(4) no C4' H4' . .98(3) no C5' C6' . 1.407(4) no C5' C8' . 1.436(3) no C6' C7' . 1.370(4) no C6' H6' . .99(3) no C7' H7' . .93(3) no C8' H8' . .98(3) no C9' C10' . 1.383(3) no C9' C14' . 1.392(4) no C10' C11' . 1.375(3) no C10' H10' . .97(3) no C11' C12' . 1.390(4) no C11' H11' . .92(3) no C12' C13' . 1.386(4) no C12' C15' . 1.443(4) no C13' C14' . 1.383(4) no C13' H13' . 1.01(3) no C14' H14' . .96(3) no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O2 N1 C8 122.8(2) yes O2 N1 C9 116.3(2) yes C8 N1 C9 120.9(2) no C8' N1' C9' 121.1(2) no C2 O1 C1 118.5(2) yes N1 C8 C5 129.0(2) yes N2 C15 C12 178.4(4) yes O2' N1' C8' 122.6(2) yes O2' N1' C9' 116.3(2) yes C2' O1' C1' 118.5(2) yes O1 C1 H1A 104(2) no O1 C1 H1B 111.7(18) no H1A C1 H1B 114(3) no O1 C1 H1C 110.9(19) no H1A C1 H1C 106(3) no H1B C1 H1C 109(3) no O1 C2 C3 125.4(2) no O1 C2 C7 115.0(2) no C3 C2 C7 119.5(2) no C2 C3 C4 120.6(2) no C2 C3 H3 119.6(16) no C4 C3 H3 119.7(16) no C3 C4 C5 120.7(2) no C3 C4 H4 121.6(15) no C5 C4 H4 117.5(15) no C4 C5 C6 117.2(2) no C4 C5 C8 126.9(2) no C6 C5 C8 115.9(2) no C7 C6 C5 122.2(3) no C7 C6 H6 119.7(17) no C5 C6 H6 118.1(17) no C6 C7 C2 119.8(3) no C6 C7 H7 119.0(15) no C2 C7 H7 121.0(15) no N1 C8 H8 111.7(17) no C5 C8 H8 119.2(17) no C10 C9 C14 120.3(2) no C10 C9 N1 121.6(2) no C14 C9 N1 118.1(2) no C9 C10 C11 119.9(3) no C9 C10 H10 119.6(15) no C11 C10 H10 120.5(15) no C10 C11 C12 119.8(3) no C10 C11 H11 122.3(17) no C12 C11 H11 117.8(17) no C13 C12 C11 120.1(2) no C13 C12 C15 121.0(3) no C11 C12 C15 118.9(3) no C12 C13 C14 120.1(3) no C12 C13 H13 117.3(17) no C14 C13 H13 122.2(17) no C9 C14 C13 119.8(3) no C9 C14 H14 118.7(18) no C13 C14 H14 121.4(18) no O1' C1' H1'A 107(2) no O1' C1' H1'B 112(2) no H1'A C1' H1'B 112(3) no O1' C1' H1'C 108(2) no H1'A C1' H1'C 109(3) no H1'B C1' H1'C 109(3) no O1' C2' C3' 124.2(2) no O1' C2' C7' 115.7(2) no C3' C2' C7' 120.1(2) no C2' C3' C4' 119.9(2) no C2' C3' H3' 120.1(18) no C4' C3' H3' 119.9(18) no C3' C4' C5' 121.3(3) no C3' C4' H4' 120.3(16) no C5' C4' H4' 118.2(16) no C4' C5' C6' 117.4(2) no C4' C5' C8' 126.4(2) no C6' C5' C8' 116.2(2) no C7' C6' C5' 121.6(3) no C7' C6' H6' 120.3(16) no C5' C6' H6' 118.0(16) no C6' C7' C2' 119.7(3) no C6' C7' H7' 120.6(18) no C2' C7' H7' 119.7(18) no N1' C8' C5' 127.5(2) yes N1' C8' H8' 113.8(15) no C5' C8' H8' 118.6(15) no C10' C9' C14' 120.8(2) no C10' C9' N1' 121.3(2) no C14' C9' N1' 117.8(2) no C11' C10' C9' 119.8(2) no C11' C10' H10' 121.6(15) no C9' C10' H10' 118.2(15) no C10' C11' C12' 119.8(2) no C10' C11' H11' 121.6(17) no C12' C11' H11' 118.5(17) no C13' C12' C11' 120.5(2) no C13' C12' C15' 121.2(2) no C11' C12' C15' 118.3(2) no C14' C13' C12' 119.8(3) no C14' C13' H13' 123.0(16) no C12' C13' H13' 117.2(16) no C13' C14' C9' 119.3(3) no C13' C14' H14' 122.8(16) no C9' C14' H14' 117.7(16) no N2' C15' C12' 178.6(4) yes 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 _geom_torsion_publ_flag C1 O1 C2 C3 2.4(4) no C1 O1 C2 C7 -179.1(3) no O1 C2 C3 C4 178.0(2) no C7 C2 C3 C4 -.3(4) no C2 C3 C4 C5 -.3(4) no C3 C4 C5 C6 .2(4) no C3 C4 C5 C8 -179.4(3) no C4 C5 C6 C7 .6(4) no C8 C5 C6 C7 -179.8(3) no C5 C6 C7 C2 -1.2(4) no O1 C2 C7 C6 -177.4(2) no C3 C2 C7 C6 1.1(4) no O2 N1 C8 C5 3.3(4) yes C9 N1 C8 C5 -176.0(2) yes C4 C5 C8 N1 -6.8(5) yes C6 C5 C8 N1 173.6(3) yes O2 N1 C9 C10 -154.1(2) yes C8 N1 C9 C10 25.3(4) yes O2 N1 C9 C14 23.3(3) yes C8 N1 C9 C14 -157.4(3) yes C14 C9 C10 C11 2.2(4) no N1 C9 C10 C11 179.5(2) no C9 C10 C11 C12 -2.2(4) no C10 C11 C12 C13 1.6(4) no C10 C11 C12 C15 -178.5(3) no C11 C12 C13 C14 -1.0(5) no C15 C12 C13 C14 179.1(3) no C10 C9 C14 C13 -1.7(4) no N1 C9 C14 C13 -179.0(3) yes C12 C13 C14 C9 1.0(5) no C13 C12 C15 N2 -148(12) no C11 C12 C15 N2 32(12) no C1' O1' C2' C3' -11.9(4) no C1' O1' C2' C7' 168.2(3) no O1' C2' C3' C4' -178.8(3) no C7' C2' C3' C4' 1.1(4) no C2' C3' C4' C5' -1.2(4) no C3' C4' C5' C6' .3(4) no C3' C4' C5' C8' -179.9(3) no C4' C5' C6' C7' .7(4) no C8' C5' C6' C7' -179.1(3) no C5' C6' C7' C2' -.8(5) no O1' C2' C7' C6' 179.8(3) no C3' C2' C7' C6' -.1(4) no O2' N1' C8' C5' 3.3(4) yes C9' N1' C8' C5' -175.0(2) yes C4' C5' C8' N1' -2.4(4) yes C6' C5' C8' N1' 177.3(3) yes O2' N1' C9' C10' -150.9(2) yes C8' N1' C9' C10' 27.4(4) yes O2' N1' C9' C14' 25.9(3) yes C8' N1' C9' C14' -155.8(2) yes C14' C9' C10' C11' .1(4) no N1' C9' C10' C11' 176.8(2) no C9' C10' C11' C12' .3(4) no C10' C11' C12' C13' -.3(4) no C10' C11' C12' C15' 179.3(3) no C11' C12' C13' C14' -.2(4) no C15' C12' C13' C14' -179.8(3) no C12' C13' C14' C9' .5(4) no C10' C9' C14' C13' -.5(4) no N1' C9' C14' C13' -177.3(2) yes C13' C12' C15' N2' 152(14) no C11' C12' C15' N2' -28(14) no _cod_database_fobs_code 2010628