#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013934.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_2013934 loop_ _publ_author_name 'Jose G. Trujillo-Ferrara' 'Efr\'en V. Garc\'ia-B\'aez' 'Itzia I. Padilla-Mart\'inez' 'Francisco J. Mart\'inez-Mart\'inez' 'Norberto Farfan-Garc\'ia' _publ_section_title ; Exo Diels--Alder adducts between ortho- and para-N-acetoxyphenylmaleimides and furan ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o427 _journal_page_last o430 _journal_volume 60 _journal_year 2004 _chemical_formula_moiety 'C16 H13 N O5' _chemical_formula_sum 'C16 H13 N O5' _chemical_formula_weight 299.27 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method 'SHELXL-CIF-file updated by CIFRTF' _cell_angle_alpha 90.00 _cell_angle_beta 102.971(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.8590(10) _cell_length_b 12.830(2) _cell_length_c 12.6150(10) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 11 _cell_measurement_theta_min 10 _cell_volume 1397.2(3) _computing_cell_refinement CAD4-express _computing_data_collection 'CAD4-Express (Enraf Nonius, 1992)' _computing_data_reduction 'JANA98 (Vaclav, 1998)' _computing_molecular_graphics 'WinGX (Farrugia, 1999)' _computing_publication_material 'SHELXL97 and RESVIEW (Schwenk, 1996)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97(Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 3 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_av_sigmaI/netI 0.046 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3024 _diffrn_reflns_theta_full 26.97 _diffrn_reflns_theta_max 26.97 _diffrn_reflns_theta_min 2.29 _diffrn_standards_decay_% 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'square prism' _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.223 _refine_diff_density_min -0.217 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 3024 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0815 _refine_ls_R_factor_gt 0.0395 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1120 _refine_ls_wR_factor_ref 0.1265 _reflns_number_gt 1767 _reflns_number_total 3024 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bm1565.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013934 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 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 O1 0.0510(8) 0.0551(8) 0.0488(7) 0.0098(6) 0.0110(6) 0.0121(6) O3 0.0460(7) 0.0456(7) 0.0632(8) -0.0074(6) 0.0139(6) -0.0094(6) O5 0.0560(9) 0.0586(9) 0.1474(16) -0.0264(8) 0.0537(10) -0.0365(10) O16 0.0424(7) 0.0465(7) 0.0450(6) -0.0055(6) 0.0127(5) 0.0045(5) O17 0.0822(11) 0.0713(10) 0.0613(9) -0.0290(9) 0.0278(8) -0.0195(7) N4 0.0303(7) 0.0352(7) 0.0505(8) -0.0018(6) 0.0154(6) 0.0004(6) C1 0.0453(10) 0.0461(10) 0.0583(10) -0.0040(8) 0.0217(8) 0.0080(8) C2 0.0290(8) 0.0433(9) 0.0450(9) 0.0007(7) 0.0099(7) 0.0054(7) C3 0.0313(8) 0.0382(9) 0.0409(8) -0.0028(7) 0.0097(6) 0.0034(7) C5 0.0405(9) 0.0360(9) 0.0665(11) -0.0057(8) 0.0247(8) -0.0008(8) C6 0.0372(9) 0.0338(8) 0.0540(10) 0.0041(7) 0.0155(7) 0.0042(7) C7 0.0410(10) 0.0478(10) 0.0514(10) 0.0070(8) 0.0100(8) -0.0017(8) C8 0.0521(11) 0.0595(12) 0.0535(10) 0.0112(10) 0.0244(9) 0.0022(9) C9 0.0469(10) 0.0712(14) 0.0624(12) 0.0036(10) 0.0298(10) 0.0042(11) C10 0.0295(8) 0.0410(8) 0.0430(8) -0.0020(7) 0.0116(6) -0.0029(7) C11 0.0348(8) 0.0408(9) 0.0391(8) -0.0034(7) 0.0104(7) -0.0023(7) C12 0.0366(9) 0.0458(10) 0.0536(10) 0.0057(8) 0.0066(8) -0.0039(8) C13 0.0352(9) 0.0670(13) 0.0560(10) 0.0027(9) 0.0166(8) -0.0132(9) C14 0.0417(10) 0.0719(13) 0.0499(10) -0.0045(10) 0.0206(8) -0.0002(10) C15 0.0409(10) 0.0538(11) 0.0493(10) -0.0010(8) 0.0164(8) 0.0075(8) C17 0.0463(10) 0.0443(10) 0.0494(10) 0.0028(8) 0.0144(8) 0.0007(8) C18 0.0677(13) 0.0686(13) 0.0545(11) 0.0023(11) 0.0256(10) 0.0140(10) 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol O1 0.49533(15) 0.20117(10) 0.40385(10) 0.0517(4) Uani . . 1.000 O O3 0.47902(14) 0.06648(10) 0.13987(11) 0.0513(4) Uani . . 1.000 O O5 0.75555(18) 0.35679(12) 0.26498(16) 0.0825(7) Uani . . 1.000 O O16 0.77638(13) 0.02143(10) 0.31047(9) 0.0442(4) Uani . . 1.000 O O17 0.92242(19) 0.11933(12) 0.44083(12) 0.0698(6) Uani . . 1.000 O N4 0.64920(15) 0.20033(10) 0.20070(11) 0.0377(4) Uani . . 1.000 N C1 0.3540(2) 0.17664(15) 0.32589(15) 0.0483(6) Uani . . 1.000 C C2 0.39280(19) 0.22151(13) 0.22041(13) 0.0388(5) Uani . . 1.000 C C3 0.50446(18) 0.15109(13) 0.18062(13) 0.0365(5) Uani . . 1.000 C C5 0.6463(2) 0.29921(13) 0.24562(16) 0.0457(6) Uani . . 1.000 C C6 0.4870(2) 0.31903(13) 0.26490(14) 0.0408(5) Uani . . 1.000 C C7 0.4861(2) 0.31216(14) 0.38806(15) 0.0468(6) Uani . . 1.000 C C8 0.3207(2) 0.33437(16) 0.39648(15) 0.0531(6) Uani . . 1.000 C C9 0.2407(2) 0.25130(17) 0.35860(16) 0.0574(7) Uani . . 1.000 C C10 0.78422(18) 0.15391(13) 0.17741(13) 0.0373(5) Uani . . 1.000 C C11 0.84853(18) 0.06624(13) 0.23344(13) 0.0379(5) Uani . . 1.000 C C12 0.97745(19) 0.01889(15) 0.21066(14) 0.0459(6) Uani . . 1.000 C C13 1.0443(2) 0.06109(16) 0.13155(16) 0.0517(6) Uani . . 1.000 C C14 0.9822(2) 0.14950(16) 0.07573(15) 0.0529(6) Uani . . 1.000 C C15 0.8522(2) 0.19553(15) 0.09806(14) 0.0470(6) Uani . . 1.000 C C17 0.8240(2) 0.05535(14) 0.41477(14) 0.0461(6) Uani . . 1.000 C C18 0.7362(3) 0.00211(17) 0.48723(16) 0.0617(7) Uani . . 1.000 C H1A 0.32345 0.10309 0.32240 0.0580 Uiso . . 1.000 H H2A 0.30023 0.23767 0.16397 0.0466 Uiso . . 1.000 H H6A 0.44056 0.38363 0.23093 0.0490 Uiso . . 1.000 H H7A 0.56627 0.35291 0.43683 0.0562 Uiso . . 1.000 H H8A 0.28388 0.39458 0.42307 0.0636 Uiso . . 1.000 H H9A 0.13540 0.24046 0.35298 0.0689 Uiso . . 1.000 H H12A 1.01880 -0.04072 0.24815 0.0551 Uiso . . 1.000 H H13A 1.13146 0.02993 0.11574 0.0621 Uiso . . 1.000 H H14A 1.02818 0.17798 0.02295 0.0635 Uiso . . 1.000 H H15A 0.81014 0.25459 0.05986 0.0564 Uiso . . 1.000 H H18A 0.77172 0.02691 0.56038 0.0926 Uiso . . 1.000 H H18B 0.75252 -0.07176 0.48525 0.0926 Uiso . . 1.000 H H18C 0.62771 0.01694 0.46267 0.0926 Uiso . . 1.000 H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.443(2) no O1 C7 . . 1.438(2) no O3 C3 . . 1.201(2) no O5 C5 . . 1.198(2) no O16 C11 . . 1.401(2) yes O16 C17 . . 1.360(2) yes O17 C17 . . 1.189(2) yes N4 C3 . . 1.401(2) yes N4 C5 . . 1.392(2) yes N4 C10 . . 1.425(2) yes C1 C2 . . 1.557(2) no C1 C9 . . 1.510(3) no C2 C3 . . 1.507(2) no C2 C6 . . 1.538(2) yes C5 C6 . . 1.506(3) no C6 C7 . . 1.558(3) no C7 C8 . . 1.520(3) no C8 C9 . . 1.309(3) yes C10 C11 . . 1.382(2) no C10 C15 . . 1.386(2) no C11 C12 . . 1.380(2) no C12 C13 . . 1.380(3) no C13 C14 . . 1.382(3) no C14 C15 . . 1.378(3) no C17 C18 . . 1.492(3) no C1 H1A . . 0.9800 no C2 H2A . . 0.9800 no C6 H6A . . 0.9801 no C7 H7A . . 0.9799 no C8 H8A . . 0.9299 no C9 H9A . . 0.9300 no C12 H12A . . 0.9301 no C13 H13A . . 0.9300 no C14 H14A . . 0.9298 no C15 H15A . . 0.9299 no C18 H18A . . 0.9599 no C18 H18B . . 0.9599 no C18 H18C . . 0.9603 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 C1 O1 C7 96.20(13) yes C11 O16 C17 116.68(13) yes C3 N4 C5 112.64(14) yes C3 N4 C10 123.44(13) yes C5 N4 C10 123.92(14) yes O1 C1 C2 100.23(13) no O1 C1 C9 101.75(14) no C2 C1 C9 106.66(15) no C1 C2 C3 110.51(14) no C1 C2 C6 101.22(13) no C3 C2 C6 105.45(14) no O3 C3 N4 124.16(15) no O3 C3 C2 127.64(15) no N4 C3 C2 108.19(13) no O5 C5 N4 123.84(17) no O5 C5 C6 127.30(17) no N4 C5 C6 108.85(14) no C2 C6 C5 104.77(14) no C2 C6 C7 101.19(13) no C5 C6 C7 111.48(15) no O1 C7 C6 100.45(13) yes O1 C7 C8 101.64(14) yes C6 C7 C8 106.26(15) no C7 C8 C9 105.86(17) no C1 C9 C8 106.11(16) no N4 C10 C11 120.25(14) yes N4 C10 C15 120.60(15) yes C11 C10 C15 119.15(16) no O16 C11 C10 119.28(14) yes O16 C11 C12 119.46(15) yes C10 C11 C12 121.17(15) no C11 C12 C13 119.17(17) no C12 C13 C14 120.26(17) no C13 C14 C15 120.17(17) no C10 C15 C14 120.07(17) no O16 C17 O17 122.51(17) yes O16 C17 C18 110.80(15) yes O17 C17 C18 126.69(17) yes O1 C1 H1A 115.43 no C2 C1 H1A 115.42 no C9 C1 H1A 115.42 no C1 C2 H2A 112.94 no C3 C2 H2A 112.94 no C6 C2 H2A 112.95 no C2 C6 H6A 112.84 no C5 C6 H6A 112.87 no C7 C6 H6A 112.85 no O1 C7 H7A 115.52 no C6 C7 H7A 115.51 no C8 C7 H7A 115.49 no C7 C8 H8A 127.07 no C9 C8 H8A 127.07 no C1 C9 H9A 126.95 no C8 C9 H9A 126.94 no C11 C12 H12A 120.41 no C13 C12 H12A 120.42 no C12 C13 H13A 119.87 no C14 C13 H13A 119.87 no C13 C14 H14A 119.93 no C15 C14 H14A 119.89 no C10 C15 H15A 119.99 no C14 C15 H15A 119.95 no C17 C18 H18A 109.49 no C17 C18 H18B 109.50 no C17 C18 H18C 109.47 no H18A C18 H18B 109.48 no H18A C18 H18C 109.44 no H18B C18 H18C 109.45 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 N4 3.1613(19) . no O1 C18 3.343(3) . no O3 C8 3.329(2) 4_554 no O3 O16 3.0594(18) . no O3 C11 3.221(2) . no O3 C6 3.384(2) 2_645 no O3 C7 3.304(2) 2_645 no O5 C15 3.203(3) . no O5 C12 3.113(2) 2_755 no O5 C13 3.268(3) 2_755 no O16 N4 2.7848(18) . no O16 O3 3.0594(18) . no O16 C3 3.079(2) . no O17 C17 3.399(2) 3_756 no O17 C15 3.243(2) 4_555 no O17 C18 3.341(3) 3_756 no O17 C12 3.311(2) . no O17 C14 3.401(3) 4_555 no O17 C10 3.303(2) . no O1 H18C 2.6688 . no O3 H7A 2.9036 2_645 no O3 H6A 2.8542 2_645 no O5 H13A 2.7431 2_755 no O5 H12A 2.4293 2_755 no O16 H6A 2.5771 2_645 no O17 H9A 2.8534 1_655 no O17 H18B 2.8860 3_756 no O17 H14A 2.8771 4_555 no O17 H15A 2.5556 4_555 no N4 O1 3.1613(19) . no N4 O16 2.7848(18) . no N4 C17 3.358(2) . no C1 C13 3.566(3) 1_455 no C1 C18 3.507(3) 3_656 no C3 O16 3.079(2) . no C3 C8 3.594(3) 4_554 no C6 O3 3.384(2) 2_655 no C7 O3 3.304(2) 2_655 no C8 C12 3.578(3) 2_655 no C8 C11 3.561(3) 2_655 no C8 C3 3.594(3) 4_555 no C8 O3 3.329(2) 4_555 no C10 O17 3.303(2) . no C11 C8 3.561(3) 2_645 no C11 O3 3.221(2) . no C12 O17 3.311(2) . no C12 C8 3.578(3) 2_645 no C12 O5 3.113(2) 2_745 no C13 O5 3.268(3) 2_745 no C13 C13 3.594(3) 3_755 no C13 C1 3.566(3) 1_655 no C14 O17 3.401(3) 4_554 no C15 O5 3.203(3) . no C15 O17 3.243(2) 4_554 no C17 O17 3.399(2) 3_756 no C17 N4 3.358(2) . no C18 O17 3.341(3) 3_756 no C18 C1 3.507(3) 3_656 no C18 O1 3.343(3) . no C1 H18B 3.0638 3_656 no C5 H15A 3.0745 . no C9 H18B 3.0227 3_656 no C11 H8A 3.0141 2_645 no C12 H8A 2.9994 2_645 no C13 H1A 3.0870 1_655 no C14 H2A 3.0081 1_655 no C15 H7A 2.9371 4_554 no C17 H15A 3.0679 4_555 no C18 H1A 2.9048 3_656 no H1A C13 3.0870 1_455 no H1A C18 2.9048 3_656 no H1A H18A 2.4978 3_656 no H2A C14 3.0081 1_455 no H6A O3 2.8542 2_655 no H6A O16 2.5771 2_655 no H7A O3 2.9036 2_655 no H7A C15 2.9371 4_555 no H8A C11 3.0141 2_655 no H8A C12 2.9994 2_655 no H9A O17 2.8534 1_455 no H12A O5 2.4293 2_745 no H13A O5 2.7431 2_745 no H14A O17 2.8771 4_554 no H15A C5 3.0745 . no H15A O17 2.5556 4_554 no H15A C17 3.0679 4_554 no H18A H1A 2.4978 3_656 no H18B O17 2.8860 3_756 no H18B C1 3.0638 3_656 no H18B C9 3.0227 3_656 no H18C O1 2.6688 . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C6 H6A O16 2_655 0.9800 2.5800 3.478(2) 153.00 yes C12 H12A O5 2_745 0.9300 2.4300 3.113(2) 130.00 yes C15 H15A O17 4_554 0.9300 2.5600 3.243(2) 131.00 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 C7 O1 C1 C2 60.14(15) no C7 O1 C1 C9 -49.44(16) no C1 O1 C7 C8 49.21(15) no C1 O1 C7 C6 -59.98(15) no C17 O16 C11 C12 92.22(19) no C11 O16 C17 O17 -0.4(3) no C11 O16 C17 C18 179.29(15) no C17 O16 C11 C10 -91.29(19) no C3 N4 C10 C11 -65.7(2) no C3 N4 C5 O5 -176.73(19) no C10 N4 C3 O3 -1.7(3) no C5 N4 C10 C11 114.37(19) no C10 N4 C3 C2 177.32(14) no C3 N4 C5 C6 3.5(2) no C5 N4 C3 O3 178.22(17) no C10 N4 C5 O5 3.2(3) no C5 N4 C3 C2 -2.73(19) no C10 N4 C5 C6 -176.54(14) no C3 N4 C10 C15 113.93(18) no C5 N4 C10 C15 -66.0(2) no C9 C1 C2 C6 69.32(17) no C9 C1 C2 C3 -179.33(14) no O1 C1 C2 C3 75.00(16) no C2 C1 C9 C8 -72.70(19) no O1 C1 C2 C6 -36.35(16) no O1 C1 C9 C8 31.9(2) no C3 C2 C6 C7 -114.85(14) no C6 C2 C3 N4 0.83(17) no C3 C2 C6 C5 1.13(17) no C1 C2 C6 C7 0.32(16) no C1 C2 C3 O3 71.2(2) no C1 C2 C6 C5 116.31(15) no C1 C2 C3 N4 -107.77(15) no C6 C2 C3 O3 179.84(17) no N4 C5 C6 C7 105.87(17) no O5 C5 C6 C2 177.5(2) no O5 C5 C6 C7 -73.9(3) no N4 C5 C6 C2 -2.76(19) no C2 C6 C7 C8 -69.56(17) no C2 C6 C7 O1 35.96(16) no C5 C6 C7 C8 179.52(14) no C5 C6 C7 O1 -74.96(16) no C6 C7 C8 C9 72.94(19) no O1 C7 C8 C9 -31.71(19) no C7 C8 C9 C1 -0.2(2) no C15 C10 C11 O16 -177.34(15) no C15 C10 C11 C12 -0.9(3) no C11 C10 C15 C14 0.1(3) no N4 C10 C11 O16 2.3(2) no N4 C10 C15 C14 -179.55(16) no N4 C10 C11 C12 178.71(15) no C10 C11 C12 C13 1.0(3) no O16 C11 C12 C13 177.41(16) no C11 C12 C13 C14 -0.2(3) no C12 C13 C14 C15 -0.6(3) no C13 C14 C15 C10 0.7(3) no _cod_database_fobs_code 2013934