#------------------------------------------------------------------------------ #$Date: 2026-08-17 11:03:13 +0100 (Mon, 17 Aug 2026) $ #$Revision: 306718 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003317.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_2003317 loop_ _publ_author_name 'Lynch, V. M.' 'Fairhurst, R. A.' 'Iliadis, T. N.' 'Magnus, P.' 'Davis, B. E.' _publ_section_title ; Two [7.3.1]Azabicyclo-z-3-ene-1,5-diyne Analogues of Dynemicin A ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 782 _journal_page_last 786 _journal_paper_doi 10.1107/S0108270194010231 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C30 H31 N1 O5' _chemical_formula_sum 'C30 H31 N O5' _chemical_formula_weight 485.58 _chemical_name_systematic ; (N-[Adamantyloxy)carbonyl]-15-keto-13-methoxy-10-aza-14a, 10a-benzobicyclo[7.3.1]tridec-3,7-diyn-5-ene) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.82(2) _cell_angle_beta 70.51(2) _cell_angle_gamma 67.43(2) _cell_formula_units_Z 2 _cell_length_a 10.747(3) _cell_length_b 11.529(3) _cell_length_c 11.661(2) _cell_measurement_reflns_used 41 _cell_measurement_temperature 173(1) _cell_measurement_theta_max 10.9 _cell_measurement_theta_min 7.55 _cell_volume 1244.7(6) _computing_cell_refinement 'P3/V Data Collection Software (Siemens, 1989)' _computing_data_collection 'P3/V Data Collection Software (Siemens, 1989)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1991)' _computing_molecular_graphics 'SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ; MPLN (Cordes, 1983) and FUER (Larson, 1982) ; _computing_structure_refinement 'SHELXTL-Plus (Sheldrick, 1991)' _computing_structure_solution ; MPLN (Cordes, 1983) and FUER (Larson, 1982) ; _diffrn_ambient_temperature 173.0(10) _diffrn_measurement_device 'Nicolet P3' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 6040 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 1.3 _diffrn_standards_interval_count 96 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.08198 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.30 _exptl_crystal_description plate _exptl_crystal_F_000 516 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.49 _refine_diff_density_min -0.31 _refine_ls_extinction_coef 1.4E-6(2) _refine_ls_extinction_method 'modified Larson (SHELXTL-Plus)' _refine_ls_goodness_of_fit_obs 2.297 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 434 _refine_ls_number_reflns 4452 _refine_ls_R_factor_all 0.0678 _refine_ls_R_factor_obs 0.0530 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0713 _refine_ls_wR_factor_obs 0.0692 _reflns_number_observed 4452 _reflns_number_total 5736 _reflns_observed_criterion refl_observed_if_F_>_4.0_sigma(F) _cod_data_source_file bk1061.cif _cod_data_source_block struct2 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' value 'uani' changed to 'Uani' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37 times). '_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + 0.0004F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'C30 H31 N1 O5' _cod_database_code 2003317 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 0.0312(10) -0.0151(8) -0.0118(8) 0.0295(10) 0.0066(10) 0.0253(10) C2 0.0328(11) -0.0121(9) -0.0131(8) 0.0242(11) 0.0037(12) 0.0439(10) C3 0.0319(11) -0.0134(9) -0.0050(8) 0.0278(11) -0.0079(11) 0.0360(10) C4 0.0367(12) -0.0189(9) -0.0047(9) 0.0432(12) -0.0109(11) 0.0328(12) C5 0.0472(14) -0.0273(10) -0.0106(10) 0.0647(14) -0.0024(11) 0.025(2) C6 0.0463(14) -0.0316(10) -0.0185(11) 0.0643(14) 0.0114(11) 0.029(2) C7 0.0334(11) -0.0187(9) -0.0175(9) 0.0397(11) 0.0055(11) 0.0364(11) C8 0.0248(10) -0.0108(8) -0.0136(8) 0.0289(10) -0.0000(11) 0.0370(10) C9 0.0216(9) -0.0134(8) -0.0043(8) 0.0343(9) -0.0039(10) 0.0264(10) N10 0.0221(8) -0.0114(6) -0.0044(6) 0.0297(8) -0.0051(8) 0.0255(8) C10a 0.0211(9) -0.0105(7) -0.0072(7) 0.0285(9) -0.0000(9) 0.0214(9) C11 0.0280(10) -0.0110(8) -0.0101(7) 0.0246(10) 0.0018(9) 0.0243(9) C12 0.0290(10) -0.0173(8) -0.0094(8) 0.0339(10) 0.0040(9) 0.0232(10) C13 0.0225(9) -0.0120(7) -0.0081(8) 0.0344(9) 0.0024(9) 0.0249(10) C14 0.0249(10) -0.0090(8) -0.0107(8) 0.0273(10) 0.0023(10) 0.0280(10) C14a 0.0249(9) -0.0125(7) -0.0103(7) 0.0278(9) 0.0035(9) 0.0205(9) C15 0.0324(10) -0.0194(8) -0.0066(8) 0.0356(10) 0.0005(9) 0.0215(11) O16 0.0404(9) -0.0283(7) -0.0076(7) 0.0445(9) 0.0091(10) 0.0516(9) O17 0.0209(7) -0.0136(6) -0.0042(7) 0.0422(7) -0.0011(9) 0.0490(8) C18 0.0318(13) -0.0288(13) 0.002(2) 0.0634(13) -0.012(2) 0.082(2) C19 0.0260(10) -0.0103(8) -0.0069(7) 0.0282(10) -0.0012(9) 0.0259(9) O20 0.0284(7) -0.0147(6) -0.0062(6) 0.0340(7) -0.0075(8) 0.0338(7) O21 0.0268(7) -0.0165(6) 0.0033(6) 0.0427(7) -0.0166(8) 0.0368(9) C22 0.0236(9) -0.0075(8) -0.0020(8) 0.0278(9) -0.0068(10) 0.0264(10) C23 0.0291(11) -0.0151(9) -0.0025(9) 0.0312(11) -0.0031(11) 0.0370(11) C24 0.0243(10) -0.0113(8) -0.0028(8) 0.0319(10) 0.0019(11) 0.0340(10) C25 0.0346(12) -0.0076(10) -0.0046(10) 0.0511(12) 0.0055(11) 0.0296(14) C26 0.0302(11) -0.0063(9) -0.0107(10) 0.0579(11) -0.0039(11) 0.0280(15) C27 0.0250(11) -0.0043(9) -0.0074(9) 0.0382(11) 0.0008(12) 0.0361(12) C28 0.0281(10) -0.0175(9) -0.0087(9) 0.0383(10) 0.0049(11) 0.0329(11) C29 0.0287(11) -0.0091(9) -0.0093(9) 0.0253(11) 0.0026(12) 0.0461(10) C30 0.0315(12) -0.0111(10) -0.0069(10) 0.0438(12) -0.0188(13) 0.0465(13) C31 0.0252(10) -0.0075(9) -0.0094(9) 0.0314(10) 0.0023(12) 0.0389(10) C1A 0.080(4) -0.046(3) -0.007(2) 0.042(4) 0.002(3) 0.061(3) C2A 0.155(4) -0.068(2) -0.046(2) 0.069(4) 0.019(2) 0.072(2) C3A 0.127(3) -0.061(2) -0.0608(14) 0.049(3) 0.0274(15) 0.0547(15) O4A 0.106(4) -0.039(3) -0.042(2) 0.055(4) 0.012(3) 0.077(2) 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 C1 0.4156(2) -0.1028(2) -0.1035(2) 0.0273(8) Uani ? ? C2 0.4859(2) -0.2250(2) -0.1972(2) 0.0336(9) Uani ? ? C3 0.4722(2) -0.1942(2) -0.3156(2) 0.0334(8) Uani ? ? C4 0.4467(2) -0.1518(2) -0.4029(2) 0.0388(9) Uani ? ? C5 0.3928(3) -0.0788(3) -0.4880(2) 0.0446(11) Uani ? ? C6 0.2821(3) 0.0343(3) -0.4465(2) 0.0423(11) Uani ? ? C7 0.2208(2) 0.0780(2) -0.3173(2) 0.0339(9) Uani ? ? C8 0.1891(2) 0.0938(2) -0.2088(2) 0.0296(8) Uani ? ? C9 0.1736(2) 0.0896(2) -0.0783(2) 0.0280(8) Uani ? ? N10 0.2423(2) 0.1636(2) -0.04115(14) 0.0266(6) Uani ? ? C10a 0.3934(2) 0.1240(2) -0.1094(2) 0.0236(7) Uani ? ? C11 0.4548(2) 0.2113(2) -0.1438(2) 0.0253(7) Uani ? ? C12 0.6015(2) 0.1713(2) -0.2099(2) 0.0272(8) Uani ? ? C13 0.6872(2) 0.0417(2) -0.2434(2) 0.0272(7) Uani ? ? C14 0.6252(2) -0.0451(2) -0.2114(2) 0.0269(8) Uani ? ? C14a 0.4793(2) -0.0062(2) -0.1442(2) 0.0233(7) Uani ? ? C15 0.2517(2) -0.0500(2) -0.0662(2) 0.0289(8) Uani ? ? O16 0.1853(2) -0.1146(2) -0.0273(2) 0.0444(7) Uani ? ? O17 0.83253(14) -0.00977(14) -0.30981(14) 0.0394(6) Uani ? ? C18 0.9058(3) 0.0721(3) -0.3299(3) 0.0622(12) Uani ? ? C19 0.1725(2) 0.2556(2) 0.0606(2) 0.0276(7) Uani ? ? O20 0.22829(14) 0.31668(13) 0.09188(12) 0.0328(6) Uani ? ? O21 0.0379(2) 0.26417(14) 0.11771(13) 0.0386(6) Uani ? ? C22 -0.0640(2) 0.3605(2) 0.2261(2) 0.0288(7) Uani ? ? C23 -0.1956(2) 0.3278(2) 0.2628(2) 0.0341(8) Uani ? ? C24 -0.3159(2) 0.4224(2) 0.3743(2) 0.0322(8) Uani ? ? C25 -0.2612(3) 0.4136(3) 0.4811(2) 0.0435(10) Uani ? ? C26 -0.1280(2) 0.4457(2) 0.4423(2) 0.0424(10) Uani ? ? C27 -0.0077(2) 0.3501(2) 0.3305(2) 0.0369(9) Uani ? ? C28 -0.1039(2) 0.4932(2) 0.1906(2) 0.0324(8) Uani ? ? C29 -0.2238(2) 0.5878(2) 0.3016(2) 0.0351(8) Uani ? ? C30 -0.1683(3) 0.5800(2) 0.4072(2) 0.0439(10) Uani ? ? C31 -0.3564(2) 0.5559(2) 0.3404(2) 0.0337(8) Uani ? ? C1A 0.2352(6) 0.5804(5) 0.2108(5) 0.059(3) Uani ? ? C2A 0.2996(5) 0.5780(3) 0.0702(3) 0.090(3) Uani ? ? C3A 0.4623(4) 0.5154(3) 0.0525(2) 0.061(2) Uani ? ? O4A 0.4660(5) 0.5169(4) 0.1514(4) 0.075(3) Uani ? ? H18A 1.0062(3) 0.0240(3) -0.3772(3) 0.081(10) Uiso calc C18 H18B 0.8650(3) 0.1377(3) -0.3740(3) 0.12(2) Uiso calc C18 H18C 0.8962(3) 0.1098(3) -0.2524(3) 0.073(9) Uiso calc C18 H1 0.436(2) -0.132(2) -0.032(2) 0.030(5) Uiso ? ? H9 0.076(2) 0.119(2) -0.018(2) 0.034(6) Uiso ? ? H6 0.244(3) 0.081(2) -0.502(2) 0.042(6) Uiso ? ? H5 0.438(3) -0.113(2) -0.576(2) 0.049(7) Uiso ? ? H2A 0.432(2) -0.284(2) -0.164(2) 0.039(6) Uiso ? ? H2B 0.583(3) -0.270(2) -0.203(2) 0.042(6) Uiso ? ? H11 0.394(2) 0.303(2) -0.125(2) 0.033(6) Uiso ? ? H12 0.642(2) 0.241(2) -0.237(2) 0.026(5) Uiso ? ? H14 0.688(2) -0.139(2) -0.233(2) 0.029(5) Uiso ? ? H23A -0.166(2) 0.240(2) 0.282(2) 0.038(6) Uiso ? ? H23B -0.229(2) 0.329(2) 0.196(2) 0.034(6) Uiso ? ? H24 -0.404(2) 0.401(2) 0.399(2) 0.036(6) Uiso ? ? H25A -0.236(3) 0.324(3) 0.509(2) 0.057(7) Uiso ? ? H25B -0.338(3) 0.476(3) 0.557(2) 0.061(8) Uiso ? ? H26 -0.082(3) 0.438(3) 0.515(2) 0.066(8) Uiso ? ? H27A 0.073(2) 0.375(2) 0.307(2) 0.037(6) Uiso ? ? H27B 0.021(2) 0.264(2) 0.343(2) 0.037(6) Uiso ? ? H28A -0.140(3) 0.493(2) 0.121(2) 0.048(7) Uiso ? ? H28B -0.024(3) 0.512(2) 0.168(2) 0.036(6) Uiso ? ? H29 -0.249(2) 0.671(2) 0.279(2) 0.036(6) Uiso ? ? H30A -0.072(3) 0.605(2) 0.375(2) 0.056(7) Uiso ? ? H30B -0.249(3) 0.647(3) 0.481(2) 0.062(8) Uiso ? ? H31A -0.431(2) 0.619(2) 0.412(2) 0.034(6) Uiso ? ? H31B -0.392(2) 0.558(2) 0.268(2) 0.037(6) Uiso ? ? loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables Vol.IV' .002 .002 H 'International Tables Vol.IV' 0 0 O 'International Tables Vol.IV' .008 .006 N 'International Tables Vol.IV' .004 .003 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -1 -6 -2 -4 1 2 2 4 4 1 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C14a . 113.9(2) no C14a C1 C15 . 114.2(2) no C15 C1 C2 . 109.5(2) no C3 C2 C1 . 110.4(2) no C4 C3 C2 . 170.3(2) no C5 C4 C3 . 167.8(2) no C6 C5 C4 . 119.2(2) no C7 C6 C5 . 118.6(2) no C8 C7 C6 . 167.9(2) no C9 C8 C7 . 168.9(2) no N10 C9 C15 . 108.6(2) no N10 C9 C8 . 111.1(2) no C15 C9 C8 . 106.7(2) no C10a N10 C19 . 121.0(2) no C10a N10 C9 . 115.46(15) no C19 N10 C9 . 123.2(2) no C11 C10a C14a . 120.0(2) no C11 C10a N10 . 121.8(2) no C14a C10a N10 . 118.2(2) no C12 C11 C10a . 121.0(2) no C13 C12 C11 . 119.0(2) no C14 C13 O17 . 115.4(2) no C14 C13 C12 . 119.9(2) no O17 C13 C12 . 124.7(2) no C14a C14 C13 . 121.5(2) no C1 C14a C10a . 120.7(2) no C1 C14a C14 . 120.6(2) no C10a C14a C14 . 118.6(2) no O16 C15 C1 . 121.6(2) no O16 C15 C9 . 121.0(2) no C1 C15 C9 . 117.4(2) no C18 O17 C13 . 117.9(2) no O20 C19 O21 . 126.6(2) no O20 C19 N10 . 123.6(2) no O21 C19 N10 . 109.8(2) no C22 O21 C19 . 121.3(2) no C23 C22 C27 . 110.3(2) no C23 C22 C28 . 109.7(2) no C23 C22 O21 . 102.1(2) no C27 C22 C28 . 110.9(2) no C27 C22 O21 . 112.7(2) no C28 C22 O21 . 110.7(2) no C24 C23 C22 . 109.2(2) no C25 C24 C31 . 109.9(2) no C25 C24 C23 . 109.0(2) no C31 C24 C23 . 109.2(2) no C26 C25 C24 . 109.3(2) no C27 C26 C30 . 109.1(2) no C27 C26 C25 . 109.5(2) no C30 C26 C25 . 109.7(2) no C22 C27 C26 . 108.3(2) no C29 C28 C22 . 108.8(2) no C30 C29 C31 . 109.8(2) no C30 C29 C28 . 108.8(2) no C31 C29 C28 . 109.9(2) no C26 C30 C29 . 109.6(2) no C24 C31 C29 . 109.6(2) no C1A C2A C3A . 98.5(4) no C2A C3A C3A 2_655 112.2(3) no H1 C1 C2 . 104.1(12) no H1 C1 C14a . 108(2) no H1 C1 C15 . 106.2(12) no H2A C2 H2B . 107(2) no H2A C2 C3 . 108.0(15) no H2A C2 C1 . 109.0(10) no H2B C2 C3 . 113.0(14) no H2B C2 C1 . 109(2) no H5 C5 C6 . 121.7(14) no H5 C5 C4 . 119.1(14) no H6 C6 C7 . 121.9(12) no H6 C6 C5 . 119.5(12) no H9 C9 N10 . 107(2) no H9 C9 C15 . 106.3(13) no H9 C9 C8 . 117(2) no H11 C11 C12 . 118.7(15) no H11 C11 C10a . 120(2) no H12 C12 C13 . 122.6(9) no H12 C12 C11 . 118.3(9) no H14 C14 C14a . 119.0(14) no H14 C14 C13 . 119.4(14) no H18A C18 H18B . 109.5(4) no H18A C18 H18C . 109.5(4) no H18A C18 O17 . 109.1(3) no H18B C18 H18C . 109.5(4) no H18B C18 O17 . 109.5(4) no H18C C18 O17 . 109.7(3) no H23A C23 H23B . 107(2) no H23A C23 C24 . 111.1(11) no H23A C23 C22 . 108(2) no H23B C23 C24 . 110.4(10) no H23B C23 C22 . 111.0(15) no H24 C24 C25 . 109.6(13) no H24 C24 C31 . 109.7(12) no H24 C24 C23 . 109.4(11) no H25A C25 H25B . 105(2) no H25A C25 C26 . 110(2) no H25A C25 C24 . 112(2) no H25B C25 C26 . 108(2) no H25B C25 C24 . 112(2) no H27A C27 H27B . 112(2) no H27A C27 C22 . 109.3(14) no H27A C27 C26 . 107.0(12) no H27B C27 C22 . 106(2) no H27B C27 C26 . 115.1(12) no H28A C28 H28B . 112(2) no H28A C28 C29 . 110.3(11) no H28A C28 C22 . 107(2) no H28B C28 C29 . 109.9(13) no H28B C28 C22 . 109.1(13) no H29 C29 C30 . 111(2) no H29 C29 C31 . 109(2) no H29 C29 C28 . 108.4(11) no H30B C30 H30A . 109(2) no H30B C30 C26 . 111(2) no H30B C30 C29 . 108(2) no H31A C31 H31B . 111(2) no H31A C31 C24 . 110.8(14) no H31A C31 C29 . 107(2) no H31B C31 C24 . 107.7(13) no H31B C31 C29 . 110.0(14) no 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 C2 C1 . 1.546(3) no C14a C1 . 1.516(3) no C15 C1 . 1.526(3) no C3 C2 . 1.466(3) no C4 C3 . 1.195(3) no C5 C4 . 1.427(4) no C6 C5 . 1.334(3) no C7 C6 . 1.431(3) no C8 C7 . 1.190(3) no C9 C8 . 1.477(3) no N10 C9 . 1.470(3) no C15 C9 . 1.534(3) no C10a N10 . 1.432(2) no C19 N10 . 1.378(2) no C11 C10a . 1.393(3) no C14a C10a . 1.401(2) no C12 C11 . 1.387(3) no C13 C12 . 1.393(3) no C14 C13 . 1.390(3) no O17 C13 . 1.369(2) no C14a C14 . 1.384(3) no O16 C15 . 1.209(3) no C18 O17 . 1.418(4) no O20 C19 . 1.209(3) no O21 C19 . 1.339(3) no C22 O21 . 1.477(2) no C23 C22 . 1.525(4) no C27 C22 . 1.516(4) no C28 C22 . 1.518(3) no C24 C23 . 1.535(2) no C25 C24 . 1.532(4) no C31 C24 . 1.520(3) no C26 C25 . 1.538(4) no C27 C26 . 1.541(3) no C30 C26 . 1.534(4) no C29 C28 . 1.531(3) no C30 C29 . 1.526(4) no C31 C29 . 1.530(4) no C1A C2A . 1.549(7) no C2A C3A . 1.554(6) no C3A C3A 2_665 1.184(6) no C3A O4A . 1.167(6) no H1 C1 . 0.96(2) no H2A C2 . 1.05(3) no H2B C2 . 0.95(3) no H5 C5 . 0.98(2) no H6 C6 . 0.94(3) no H9 C9 . 0.97(2) no H11 C11 . 0.98(2) no H12 C12 . 1.05(2) no H14 C14 . 1.01(2) no H18A C18 . 0.96 no H18B C18 . 0.96 no H18C C18 . 0.96 no H23A C23 . 0.99(2) no H23B C23 . 0.96(3) no H24 C24 . 1.02(3) no H25A C25 . 1.04(3) no H25B C25 . 1.02(2) no H26 C26 . 1.10(3) no H27A C27 . 0.98(3) no H27B C27 . 0.95(3) no H28A C28 . 1.00(3) no H28B C28 . 0.92(3) no H29 C29 . 0.96(2) no H30A C30 . 1.12(3) no H30B C30 . 1.04(2) no H31A C31 . 0.99(2) no H31B C31 . 1.03(3) no loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2026-08-17T12:57:51+03:00 ; Corrected the capitalisation in '_atom_site_calc_attached_atom' and '_geom_angle_atom_site_label_3' data values. ;