#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006149.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_2006149 loop_ _publ_author_name 'I\,s\?ik, \,Samil' 'Ayg\"un, Muhittin' '\,Sa\,smaz, Selami' 'Kendi, Engin' 'B\"uy\"ukg\"ung\"or, Orhan' 'Erd\"onmez, Ahmet' _publ_contact_author ; '\,Samil I\,s\?ik,' Department of Physics Faculty of art and science Ondokuz May\?is University TR-55139 Samsun Turkey ; _publ_section_title ; 5-Allyl-3-methoxy-2-(p-tolylsulfonyloxy)azobenzene ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 593 _journal_page_last 594 _journal_paper_doi 10.1107/S0108270196011596 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C23 H22 N2 O4 S' _chemical_formula_weight 422.49 _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 SHELXL _cell_angle_alpha 91.82(3) _cell_angle_beta 96.53(3) _cell_angle_gamma 105.41(3) _cell_formula_units_Z 2 _cell_length_a 6.811(2) _cell_length_b 11.079(2) _cell_length_c 14.907(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.17 _cell_measurement_theta_min 6.24 _cell_volume 1075.1(4) _computing_cell_refinement 'CAD-4 Express (Enraf-Nonius, 1993)' _computing_data_collection 'CAD-4 Express (Enraf-Nonius, 1993)' _computing_data_reduction 'MolEN (Fair,1990)' _computing_molecular_graphics ' ORTEPII (Johnson, 1976)' _computing_publication_material 'SHELXL93 (Sheldrick,1993) ' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/\q scans' _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0262 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 2813 _diffrn_reflns_theta_max 24.03 _diffrn_reflns_theta_min 6.03 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 20 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.182 _exptl_absorpt_correction_type none _exptl_crystal_colour Brown-red _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas 1.33 _exptl_crystal_density_method pycnometry _exptl_crystal_description Prism _exptl_crystal_F_000 444 _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.32 _refine_diff_density_max 0.215 _refine_diff_density_min -0.176 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.063 _refine_ls_goodness_of_fit_obs 1.092 _refine_ls_hydrogen_treatment 'H atoms see text' _refine_ls_matrix_type full _refine_ls_number_parameters 307 _refine_ls_number_reflns 2813 _refine_ls_number_restraints 67 _refine_ls_restrained_S_all 1.054 _refine_ls_restrained_S_obs 1.081 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_obs .0440 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1234 _refine_ls_wR_factor_obs .1170 _reflns_number_observed 2438 _reflns_number_total 2813 _reflns_observed_criterion >2sigma(I) _cod_data_source_file sk1039.cif _cod_data_source_block SS2 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'YES' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times). 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 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'YES' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 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 'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0651P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1075.2(4) _cod_database_code 2006149 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_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0501(4) .0421(4) .0714(5) .0128(3) .0183(3) -.0001(3) O2 .0367(8) .0484(9) .0645(11) .0136(7) .0171(7) .0072(8) O1 .0546(10) .0429(10) .0808(13) .0071(8) .0278(9) .0158(9) O3 .0461(10) .0641(12) .0826(14) .0048(8) .0078(9) -.0088(10) O4 .0871(14) .0489(11) .111(2) .0327(10) .0361(13) .0119(11) N1 .0358(10) .0403(11) .0605(13) .0069(8) .0157(9) .0068(9) N2 .0385(11) .0428(12) .0715(14) .0096(9) .0177(9) .0114(10) C2 .0314(11) .0465(13) .0531(14) .0092(9) .0124(10) .0047(11) C3 .0387(12) .0465(14) .0530(14) .0056(10) .0106(10) .0061(11) C1 .0311(11) .0443(13) .0522(14) .0061(9) .0108(10) .0049(10) C7 .064(2) .052(2) .075(2) -.0017(13) .0248(15) .0171(14) C4 .0366(12) .058(2) .060(2) .0028(11) .0180(11) .0077(12) C6 .0378(12) .0454(14) .060(2) .0104(10) .0124(11) .0009(11) C5 .0342(12) .057(2) .059(2) .0074(10) .0157(10) .0008(12) C8 .0457(15) .074(2) .095(2) .0129(14) .0337(15) -.002(2) C9B .098(9) .065(6) .115(9) .027(5) .073(9) .006(7) C9A .051(4) .117(7) .082(6) .021(5) .020(4) -.036(5) C10B .078(8) .087(9) .106(8) .006(6) .027(7) -.025(8) C10A .111(8) .089(5) .153(12) .014(5) .058(8) -.019(6) C11 .0384(12) .0448(13) .0572(15) .0070(10) .0137(10) .0050(11) C12 .0450(14) .0454(14) .084(2) .0108(11) .0258(13) .0114(13) C13 .0476(15) .061(2) .097(2) .0081(13) .0323(15) .007(2) C16 .054(2) .050(2) .078(2) .0159(12) .0190(13) .0167(13) C15 .077(2) .046(2) .081(2) .0085(14) .028(2) .0160(14) C14 .062(2) .058(2) .081(2) -.0059(14) .034(2) .0083(15) C17 .0472(14) .0532(15) .058(2) .0172(11) .0150(11) -.0021(12) C18 .050(2) .081(2) .071(2) .0264(14) .0162(13) .015(2) C22 .056(2) .094(2) .072(2) .028(2) .0128(14) .021(2) C21 .086(2) .111(3) .072(2) .037(2) .022(2) .039(2) C19 .050(2) .094(2) .074(2) .019(2) .0213(14) .007(2) C20 .072(2) .085(2) .061(2) .015(2) .030(2) .006(2) C23 .113(3) .115(3) .085(3) .003(3) .052(3) .022(3) 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_disorder_group _atom_site_type_symbol S1 .28093(10) .06326(6) .29168(5) .0537(3) Uani d . 1 . S O2 .2519(2) -.01098(15) .19552(12) .0485(4) Uani d . 1 . O O1 .5649(3) .1445(2) .13042(14) .0588(5) Uani d . 1 . O O3 .4859(3) .0794(2) .33308(14) .0666(5) Uani d . 1 . O O4 .2055(3) .1683(2) .2729(2) .0777(6) Uani d . 1 . O N1 .2266(3) -.2588(2) .21007(14) .0453(5) Uani d . 1 . N N2 .2399(3) -.3646(2) .2287(2) .0502(5) Uani d . 1 . N C2 .4091(3) -.0586(2) .1669(2) .0433(6) Uani d . 1 . C C3 .5659(3) .0228(2) .1288(2) .0468(6) Uani d . 1 . C C1 .3973(3) -.1843(2) .1716(2) .0429(5) Uani d . 1 . C C7 .7292(4) .2304(3) .0945(2) .0656(8) Uani d . 1 . C H7A .7121(4) .3135(3) .0995(2) .089(10) Uiso calc R 1 . H H7B .7281(4) .2061(3) .0320(2) .074(9) Uiso calc R 1 . H H7C .8577(4) .2291(3) .1279(2) .062(8) Uiso calc R 1 . H C4 .7054(4) -.0275(2) .0908(2) .0522(6) Uani d . 1 . C H4 .8098(4) .0250(2) .0638(2) .065(8) Uiso calc R 1 . H C6 .5408(3) -.2326(2) .1333(2) .0475(6) Uani d . 1 . C H6 .5338(3) -.3174(2) .1357(2) .047(6) Uiso calc R 1 . H C5 .6929(3) -.1545(2) .0920(2) .0501(6) Uani d . 1 . C C8 .8442(4) -.2057(3) .0460(2) .0704(8) Uani d U 1 . C H8A .8740(4) -.1595(3) -.0073(2) .084 Uiso calc R 1 1 H H8B .9713(4) -.1888(3) .0868(2) .084 Uiso calc R 1 1 H C9A .7702(14) -.3011(10) -.0208(9) .084(3) Uani d PDU .60(2) 2 C H9A .7006(14) -.2848(10) -.0744(9) .100 Uiso calc PR .60(2) 2 H C9B .781(3) -.3369(14) .0190(11) .087(5) Uani d PDU .40(2) 1 C H9B .777(3) -.3913(14) .0654(11) .105 Uiso calc PR .40(2) 1 H C10A .795(2) -.4192(10) -.0113(13) .117(4) Uani d PDU .60(2) 2 C H10C .864(2) -.4373(10) .0418(13) .141 Uiso calc PR .60(2) 2 H H10D .743(2) -.4810(10) -.0580(13) .141 Uiso calc PR .60(2) 2 H C10B .729(2) -.3891(19) -.0626(10) .093(4) Uani d PDU .40(2) 1 C H10A .731(2) -.3395(19) -.1119(10) .111 Uiso calc PR .40(2) 1 H H10B .691(2) -.4761(19) -.0718(10) .111 Uiso calc PR .40(2) 1 H C11 .0601(3) -.4412(2) .2605(2) .0470(6) Uani d . 1 . C C12 -.1177(4) -.4037(2) .2651(2) .0568(7) Uani d . 1 . C H12 -.1229(4) -.3238(2) .2498(2) .054(7) Uiso calc R 1 . H C13 -.2860(4) -.4864(3) .2925(2) .0681(8) Uani d . 1 . C H13 -.4059(4) -.4622(3) .2957(2) .078(9) Uiso calc R 1 . H C16 .0676(4) -.5593(3) .2836(2) .0593(7) Uani d . 1 . C H16 .1872(4) -.5840(3) .2808(2) .082(10) Uiso calc R 1 . H C15 -.1028(5) -.6413(3) .3108(2) .0680(8) Uani d . 1 . C H15 -.0986(5) -.7213(3) .3261(2) .072(9) Uiso calc R 1 . H C14 -.2784(5) -.6040(3) .3151(2) .0694(8) Uani d . 1 . C H14 -.3932(5) -.6591(3) .3335(2) .093(10) Uiso calc R 1 . H C17 .1099(4) -.0400(2) .3514(2) .0514(6) Uani d . 1 . C C18 -.0983(4) -.0518(3) .3337(2) .0651(8) Uani d . 1 . C H18 -.1479(4) -.0047(3) .2906(2) .071(9) Uiso calc R 1 . H C22 .1811(5) -.1096(3) .4157(2) .0719(8) Uani d . 1 . C H22 .3210(5) -.1019(3) .4278(2) .093(11) Uiso calc R 1 . H C21 .0450(5) -.1903(4) .4618(2) .0860(10) Uani d . 1 . C H21 .0942(5) -.2365(4) .5057(2) .097(11) Uiso calc R 1 . H C19 -.2303(4) -.1340(3) .3808(2) .0718(9) Uani d . 1 . C H19 -.3703(4) -.1419(3) .3688(2) .086(10) Uiso calc R 1 . H C20 -.1637(5) -.2045(3) .4447(2) .0721(8) Uani d . 1 . C C23 -.3137(7) -.2969(5) .4946(3) .1060(10) Uani d . 1 . C H23A -.2392(7) -.3376(5) .5367(3) .22(3) Uiso calc R 1 . H H23B -.4061(7) -.3586(5) .4519(3) .26(4) Uiso calc R 1 . H H23C -.3906(7) -.2528(5) .5268(3) .21(3) Uiso calc R 1 . H 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 '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 O4 S1 O3 120.76(13) yes O4 S1 O2 104.13(12) yes O3 S1 O2 108.69(11) yes O4 S1 C17 109.02(12) yes O3 S1 C17 109.82(13) yes O2 S1 C17 102.83(11) yes C2 O2 S1 121.30(15) ? C3 O1 C7 117.2(2) ? N2 N1 C1 114.7(2) yes N1 N2 C11 113.8(2) yes C1 C2 C3 121.8(2) no C1 C2 O2 120.0(2) ? C3 C2 O2 118.1(2) ? O1 C3 C4 125.7(2) ? O1 C3 C2 116.4(2) ? C4 C3 C2 117.9(2) no C2 C1 C6 119.2(2) no C2 C1 N1 116.5(2) ? C6 C1 N1 124.1(2) ? O1 C7 H7A 109.47(15) ? O1 C7 H7B 109.5(2) ? H7A C7 H7B 109.5 ? O1 C7 H7C 109.5(2) ? H7A C7 H7C 109.5 ? H7B C7 H7C 109.5 ? C3 C4 C5 121.4(2) no C3 C4 H4 119.28(14) ? C5 C4 H4 119.28(13) ? C5 C6 C1 120.0(2) no C5 C6 H6 119.99(15) ? C1 C6 H6 119.99(14) ? C6 C5 C4 119.6(2) no C6 C5 C8 121.0(2) ? C4 C5 C8 119.3(2) ? C9A C8 C5 119.0(4) ? C9B C8 C5 116.4(6) ? C9B C8 H8A 108.2(7) ? C5 C8 H8A 108.2(2) ? C9B C8 H8B 108.2(8) ? C5 C8 H8B 108.2(2) ? H8A C8 H8B 107.3 ? C10B C9B C8 128.(2) no C10B C9B H9B 116.1(15) ? C8 C9B H9B 116.1(7) ? C10A C9A C8 122.6(16) no C10A C9A H9A 118.7(11) ? C8 C9A H9A 118.7(6) ? C9B C10B H10A 120.0(15) ? C9B C10B H10B 120.0(15) ? H10A C10B H10B 120.0 ? C9A C10A H10C 120.0(11) ? C9A C10A H10D 120.0(11) ? H10C C10A H10D 120.0 ? C16 C11 C12 120.3(2) no C16 C11 N2 116.2(2) ? C12 C11 N2 123.4(2) ? C13 C12 C11 119.1(3) no C13 C12 H12 120.5(2) ? C11 C12 H12 120.46(14) ? C14 C13 C12 120.5(3) no C14 C13 H13 119.7(2) ? C12 C13 H13 119.7(2) ? C11 C16 C15 119.9(2) no C11 C16 H16 120.07(14) ? C15 C16 H16 120.1(2) ? C14 C15 C16 119.7(3) no C14 C15 H15 120.1(2) ? C16 C15 H15 120.1(2) ? C13 C14 C15 120.5(2) no C13 C14 H14 119.7(2) ? C15 C14 H14 119.7(2) ? C22 C17 C18 119.9(3) no C22 C17 S1 120.4(2) ? C18 C17 S1 119.7(2) ? C19 C18 C17 118.9(3) no C19 C18 H18 120.6(2) ? C17 C18 H18 120.6(2) ? C21 C22 C17 119.7(3) no C21 C22 H22 120.2(2) ? C17 C22 H22 120.2(2) ? C22 C21 C20 121.5(3) no C22 C21 H21 119.3(2) ? C20 C21 H21 119.3(2) ? C20 C19 C18 122.4(3) no C20 C19 H19 118.8(2) ? C18 C19 H19 118.8(2) ? C19 C20 C21 117.7(3) no C19 C20 C23 121.3(3) ? C21 C20 C23 121.0(4) ? C20 C23 H23A 109.5(3) ? C20 C23 H23B 109.5(2) ? H23A C23 H23B 109.5 ? C20 C23 H23C 109.5(2) ? H23A C23 H23C 109.5 ? H23B C23 H23C 109.5 ? 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 S1 O4 . 1.415(2) yes S1 O3 . 1.423(2) yes S1 O2 . 1.595(2) yes S1 C17 . 1.747(3) yes O2 C2 . 1.413(3) yes O1 C3 . 1.349(3) yes O1 C7 . 1.431(3) yes N1 N2 . 1.237(3) yes N1 C1 . 1.426(3) yes N2 C11 . 1.432(3) yes C2 C1 . 1.378(3) no C2 C3 . 1.391(3) no C3 C4 . 1.385(3) no C1 C6 . 1.398(3) no C7 H7A . .96 ? C7 H7B . .96 ? C7 H7C . .96 ? C4 C5 . 1.388(4) no C4 H4 . .93 ? C6 C5 . 1.380(3) no C6 H6 . .93 ? C5 C8 . 1.517(3) no C8 C9A . 1.377(9) no C8 C9B . 1.432(15) no C8 H8A . .97 ? C8 H8B . .97 ? C9B C10B . 1.30(2) no C9B H9B . .93 ? C9A C10A . 1.37(2) no C9A H9A . .93 ? C10B H10A . .93 ? C10B H10B . .93 ? C10A H10C . .93 ? C10A H10D . .93 ? C11 C16 . 1.376(4) no C11 C12 . 1.388(3) no C12 C13 . 1.376(4) no C12 H12 . .93 ? C13 C14 . 1.369(4) no C13 H13 . .93 ? C16 C15 . 1.381(4) no C16 H16 . .93 ? C15 C14 . 1.372(4) no C15 H15 . .93 ? C14 H14 . .93 ? C17 C22 . 1.373(4) no C17 C18 . 1.383(4) no C18 C19 . 1.371(4) no C18 H18 . .93 ? C22 C21 . 1.369(5) no C22 H22 . .93 ? C21 C20 . 1.380(4) no C21 H21 . .93 ? C19 C20 . 1.364(5) no C19 H19 . .93 ? C20 C23 . 1.520(5) no C23 H23A . .96 ? C23 H23B . .96 ? C23 H23C . .96 ? 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 O4 S1 O2 C2 135.2(2) ? O3 S1 O2 C2 5.2(2) ? C17 S1 O2 C2 -111.1(2) yes C1 N1 N2 C11 -175.4(2) yes S1 O2 C2 C1 101.5(2) ? S1 O2 C2 C3 -82.6(2) ? C7 O1 C3 C4 -4.0(4) ? C7 O1 C3 C2 177.8(2) ? C1 C2 C3 O1 -178.1(2) ? O2 C2 C3 O1 6.1(3) ? C1 C2 C3 C4 3.6(4) ? O2 C2 C3 C4 -172.2(2) ? C3 C2 C1 C6 -3.2(4) ? O2 C2 C1 C6 172.5(2) ? C3 C2 C1 N1 -178.5(2) ? O2 C2 C1 N1 -2.8(3) ? N2 N1 C1 C2 -167.3(2) yes N2 N1 C1 C6 17.7(3) yes O1 C3 C4 C5 -179.5(2) ? C2 C3 C4 C5 -1.4(4) ? C2 C1 C6 C5 0.5(4) ? N1 C1 C6 C5 175.4(2) ? C1 C6 C5 C4 1.6(4) ? C1 C6 C5 C8 -177.1(3) ? C3 C4 C5 C6 -1.2(4) ? C3 C4 C5 C8 177.5(3) ? C6 C5 C8 C9A 55.7(8) ? C4 C5 C8 C9A -123.0(7) ? C6 C5 C8 C9B 21.8(10) ? C4 C5 C8 C9B -156.9(9) ? C9A C8 C9B C10B 5.8(10) ? C5 C8 C9B C10B 108.6(16) ? C9B C8 C9A C10A -20.9(14) ? C5 C8 C9A C10A -114.3(8) ? N1 N2 C11 C16 -179.1(2) yes N1 N2 C11 C12 3.7(4) yes C16 C11 C12 C13 -0.3(4) ? N2 C11 C12 C13 176.8(3) ? C11 C12 C13 C14 0.1(5) ? C12 C11 C16 C15 0.4(4) ? N2 C11 C16 C15 -176.9(3) ? C11 C16 C15 C14 -0.3(5) ? C12 C13 C14 C15 0.0(5) ? C16 C15 C14 C13 0.1(5) ? O4 S1 C17 C22 -146.3(3) ? O3 S1 C17 C22 -12.0(3) ? O2 S1 C17 C22 103.6(3) ? O4 S1 C17 C18 33.7(3) ? O3 S1 C17 C18 168.1(2) ? O2 S1 C17 C18 -76.4(2) ? C22 C17 C18 C19 -0.4(4) ? S1 C17 C18 C19 179.5(2) ? C18 C17 C22 C21 0.1(5) ? S1 C17 C22 C21 -179.9(3) ? C17 C22 C21 C20 0.6(6) ? C17 C18 C19 C20 0.1(5) ? C18 C19 C20 C21 0.5(5) ? C18 C19 C20 C23 -178.8(3) ? C22 C21 C20 C19 -0.9(6) ? C22 C21 C20 C23 178.4(4) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 101710708