#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200347.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_2200347 loop_ _publ_author_name 'B. Sridhar' 'N. Srinivasan' 'R. K. Rajaram' _publ_section_title ; Tri(L-isoleucinium) sulfate bisulfate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o558 _journal_page_last o560 _journal_paper_doi 10.1107/S1600536801008583 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety ' 3C6 H14 N O2 +, H1 S1 O4 -, S1 O4 2- ' _chemical_formula_sum 'C18 H43 N3 O14 S2' _chemical_formula_weight 589.67 _chemical_name_common 'Tri(L-Isoleucinium) sulfate bisulfate' _chemical_name_systematic 'Tri(L-Isoleucinium) sulfate bisulfate' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method SHELXL-97 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.743(5) _cell_length_b 19.418(5) _cell_length_c 22.095(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.1 _cell_measurement_theta_min 9.9 _cell_volume 2893(2) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD-4 Software' _computing_molecular_graphics 'PLATON (Spek, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .997 _diffrn_measured_fraction_theta_max .997 _diffrn_measurement_device_type 'Enraf-Nonius sealed tube' _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 .71069 _diffrn_reflns_av_R_equivalents .035 _diffrn_reflns_av_sigmaI/netI .121 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -2 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_number 4192 _diffrn_reflns_theta_full 25.0 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 1.84 _diffrn_standards_decay_% none _diffrn_standards_interval_count 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .25 _exptl_absorpt_correction_T_max .970 _exptl_absorpt_correction_T_min .945 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_meas 1.35 _exptl_crystal_density_method 'flotation measured' _exptl_crystal_description needles _exptl_crystal_F_000 1264 _exptl_crystal_size_max .33 _exptl_crystal_size_mid .13 _exptl_crystal_size_min .10 _refine_diff_density_max .29 _refine_diff_density_min -.29 _refine_ls_abs_structure_details '(Flack, 1983)' _refine_ls_abs_structure_Flack -.15(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref .99 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 339 _refine_ls_number_reflns 3764 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .99 _refine_ls_R_factor_all .145 _refine_ls_R_factor_gt .047 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .125 _reflns_number_gt 1902 _reflns_number_total 3764 _reflns_threshold_expression I>2\s(I) _cod_data_source_file tk6015.cif _cod_data_source_block I _cod_database_code 2200347 _cod_database_fobs_code 2200347 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_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 S1 .0559(3) .89357(9) .32327(8) .0354(5) Uani d . 1 . . S O1 .2169(7) .9427(2) .3217(2) .0497(14) Uani d . 1 . . O O2 .1063(7) .8393(2) .3715(2) .0479(14) Uani d . 1 . . O H2 .2163 .8231 .3646 .072 Uiso calc R 1 . . H O3 -.1263(7) .9233(2) .3450(2) .0421(13) Uani d . 1 . . O O4 .0321(9) .8594(2) .2659(2) .0542(15) Uani d . 1 . . O S2 .5194(3) .74344(8) .33020(7) .0333(4) Uani d . 1 . . S O5 .5541(8) .7659(2) .26814(19) .0511(14) Uani d . 1 . . O O6 .4630(7) .8041(2) .36764(19) .0402(12) Uani d . 1 . . O O7 .7028(7) .7151(3) .3554(2) .0493(14) Uani d . 1 . . O O8 .3596(7) .6933(2) .3336(2) .0457(14) Uani d . 1 . . O O11 -.1544(9) .5779(2) .1668(2) .0597(16) Uani d . 1 . . O H11 -.1823 .5380 .1753 .090 Uiso calc R 1 . . H O12 -.0097(9) .5792(2) .2575(2) .0583(16) Uani d . 1 . . O C11 -.0729(11) .6080(4) .2140(3) .0385(18) Uani d . 1 . . C C12 -.0571(12) .6839(3) .2037(3) .0394(18) Uani d . 1 . . C H12 -.1897 .7011 .1937 .047 Uiso calc R 1 . . H N1 .0038(9) .7155(2) .2625(2) .0377(15) Uani d . 1 . . N H1A .0134 .7609 .2581 .057 Uiso calc R 1 . . H H1B .1206 .6985 .2737 .057 Uiso calc R 1 . . H H1C -.0866 .7059 .2906 .057 Uiso calc R 1 . . H C13 .0833(11) .7060(3) .1532(3) .0406(19) Uani d . 1 . . C H13 .1036 .7558 .1575 .049 Uiso calc . 1 . . H C14 .2880(12) .6717(4) .1593(3) .062(3) Uani d . 1 . . C H14A .3373 .6784 .1996 .093 Uiso calc R 1 . . H H14B .3782 .6920 .1308 .093 Uiso calc R 1 . . H H14C .2761 .6233 .1512 .093 Uiso calc R 1 . . H C15 -.0046(12) .6940(4) .0903(3) .051(2) Uani d . 1 . . C H15A -.0017 .6451 .0817 .061 Uiso calc R 1 . . H H15B -.1423 .7084 .0906 .061 Uiso calc R 1 . . H C16 .1025(15) .7320(5) .0400(4) .089(3) Uani d . 1 . . C H16A .0380 .7228 .0021 .133 Uiso calc R 1 . . H H16B .2376 .7165 .0380 .133 Uiso calc R 1 . . H H16C .0998 .7805 .0479 .133 Uiso calc R 1 . . H O21 .6398(9) 1.0582(2) .1579(2) .0508(15) Uani d . 1 . . O H21 .6233 1.0996 .1634 .076 Uiso calc R 1 . . H O22 .5173(10) 1.0487(2) .2517(2) .0575(16) Uani d . 1 . . O C21 .5887(11) 1.0239(3) .2076(4) .0383(19) Uani d . 1 . . C C22 .6394(11) .9489(3) .2016(3) .0329(17) Uani d . 1 . . C H22 .7844 .9459 .2015 .039 Uiso calc R 1 . . H N2 .5699(8) .9128(2) .2578(2) .0346(14) Uani d . 1 . . N H2A .6009 .8683 .2555 .052 Uiso calc R 1 . . H H2B .4391 .9173 .2612 .052 Uiso calc R 1 . . H H2C .6286 .9313 .2900 .052 Uiso calc R 1 . . H C23 .5679(13) .9133(3) .1433(3) .044(2) Uani d . 1 . . C H23 .6040 .9434 .1094 .053 Uiso calc . 1 . . H C24 .6759(16) .8457(4) .1342(4) .077(3) Uani d . 1 . . C H24A .8164 .8535 .1355 .116 Uiso calc R 1 . . H H24B .6404 .8266 .0956 .116 Uiso calc R 1 . . H H24C .6392 .8141 .1657 .116 Uiso calc R 1 . . H C25 .3447(13) .9025(4) .1402(4) .064(3) Uani d . 1 . . C H25A .3153 .8758 .1042 .077 Uiso calc R 1 . . H H25B .3053 .8750 .1749 .077 Uiso calc R 1 . . H C26 .2197(13) .9661(5) .1391(4) .083(3) Uani d . 1 . . C H26A .0821 .9534 .1381 .125 Uiso calc R 1 . . H H26B .2513 .9928 .1038 .125 Uiso calc R 1 . . H H26C .2454 .9929 .1748 .125 Uiso calc R 1 . . H O31 .4458(9) .8625(2) .5848(2) .0584(15) Uani d . 1 . . O H31 .3516 .8398 .5971 .088 Uiso calc R 1 . . H O32 .4624(9) .7802(2) .5148(2) .0642(17) Uani d . 1 . . O C31 .5196(12) .8334(3) .5367(3) .0383(18) Uani d . 1 . . C C32 .7003(11) .8715(3) .5125(3) .0359(18) Uani d . 1 . . C H32 .8103 .8634 .5406 .043 Uiso calc R 1 . . H N3 .7516(8) .8378(3) .4536(2) .0371(16) Uani d . 1 . . N H3A .8560 .8589 .4373 .056 Uiso calc R 1 . . H H3B .6488 .8408 .4285 .056 Uiso calc R 1 . . H H3C .7805 .7937 .4600 .056 Uiso calc R 1 . . H C33 .6718(12) .9484(4) .5070(3) .045(2) Uani d . 1 . . C H33 .6315 .9650 .5471 .054 Uiso calc . 1 . . H C34 .8693(13) .9842(4) .4919(3) .072(3) Uani d . 1 . . C H34A .8481 1.0330 .4886 .109 Uiso calc R 1 . . H H34B .9195 .9668 .4543 .109 Uiso calc R 1 . . H H34C .9635 .9753 .5235 .109 Uiso calc R 1 . . H C35 .5080(14) .9683(3) .4635(3) .059(2) Uani d . 1 . . C H35A .3921 .9405 .4725 .071 Uiso calc R 1 . . H H35B .5502 .9569 .4228 .071 Uiso calc R 1 . . H C36 .4481(18) 1.0436(4) .4650(4) .105(4) Uani d . 1 . . C H36A .3374 1.0508 .4384 .158 Uiso calc R 1 . . H H36B .5576 1.0716 .4521 .158 Uiso calc R 1 . . H H36C .4113 1.0562 .5055 .158 Uiso calc R 1 . . H 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 .0348(11) .0339(9) .0374(10) .0011(10) .0040(10) .0014(9) O1 .039(3) .036(3) .075(4) .001(3) .012(3) .003(3) O2 .036(3) .054(3) .053(3) .012(3) .013(3) .021(3) O3 .024(3) .057(3) .045(3) .011(3) .002(3) -.006(3) O4 .076(4) .046(3) .041(3) -.001(3) .007(3) -.010(2) S2 .0322(11) .0321(9) .0356(9) .0047(9) -.0061(10) .0017(8) O5 .068(4) .048(3) .037(3) .004(3) -.008(3) .006(2) O6 .034(3) .041(3) .046(3) .005(3) -.010(3) -.013(2) O7 .036(3) .058(3) .054(3) .014(3) -.012(3) .008(3) O8 .032(3) .032(3) .074(4) -.002(2) -.002(3) -.001(3) O11 .079(4) .043(3) .057(3) -.019(3) -.008(4) .001(3) O12 .067(4) .044(3) .064(3) -.006(3) -.012(4) .017(3) C11 .040(5) .040(4) .036(4) -.009(4) -.001(4) -.008(4) C12 .042(5) .039(4) .037(4) -.008(4) -.003(4) -.004(3) N1 .043(4) .034(3) .036(3) .002(3) .007(3) .001(2) C13 .049(5) .036(4) .036(4) .001(4) .002(4) -.003(3) C14 .043(5) .090(7) .054(6) -.012(5) .007(5) -.002(5) C15 .053(5) .060(5) .038(4) -.005(5) -.011(5) -.004(4) C16 .095(8) .121(8) .050(5) -.009(8) -.001(6) .012(6) O21 .068(4) .033(3) .051(3) -.010(3) .006(3) .007(3) O22 .078(4) .039(3) .056(3) -.006(3) .011(4) -.012(2) C21 .038(5) .031(4) .046(5) -.006(4) -.002(4) -.003(4) C22 .033(4) .042(4) .024(4) -.002(4) .004(4) .009(3) N2 .036(4) .035(3) .032(3) .002(3) .000(3) .000(2) C23 .057(6) .036(4) .040(4) .004(4) .005(4) .006(4) C24 .133(9) .050(5) .049(5) .022(6) -.003(6) -.003(4) C25 .083(7) .066(6) .044(5) -.014(6) -.010(5) .002(5) C26 .048(6) .108(8) .094(7) -.007(6) .010(6) -.015(7) O31 .068(4) .054(3) .053(3) -.014(3) .033(3) -.002(3) O32 .078(4) .058(3) .057(3) -.033(4) .021(4) -.006(3) C31 .046(5) .040(4) .030(4) -.003(5) .009(4) .011(3) C32 .035(4) .046(4) .026(4) -.006(4) .000(4) -.002(3) N3 .034(4) .039(4) .039(4) -.002(3) .003(3) -.004(3) C33 .063(6) .036(4) .036(4) -.003(4) .006(5) .001(4) C34 .082(7) .073(6) .063(6) -.040(6) .024(6) -.023(5) C35 .073(6) .049(5) .056(5) .013(5) .001(6) .001(4) C36 .153(12) .067(6) .096(7) .029(8) -.003(9) .019(5) 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' S S .1246 .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 112.5(3) no O4 S1 O1 111.5(3) no O3 S1 O1 112.6(3) no O4 S1 O2 108.6(3) no O3 S1 O2 103.5(3) no O1 S1 O2 107.7(3) no S1 O2 H2 109.5 no O8 S2 O5 111.5(3) no O8 S2 O7 110.8(3) no O5 S2 O7 109.6(3) no O8 S2 O6 108.1(3) no O5 S2 O6 109.1(3) no O7 S2 O6 107.6(3) no C11 O11 H11 109.5 no O12 C11 O11 125.5(7) no O12 C11 C12 124.1(6) no O11 C11 C12 110.3(6) no N1 C12 C11 107.0(5) no N1 C12 C13 110.5(6) no C11 C12 C13 115.7(6) no N1 C12 H12 107.8 no C11 C12 H12 107.8 no C13 C12 H12 107.8 no C12 N1 H1A 109.5 no C12 N1 H1B 109.5 no H1A N1 H1B 109.5 no C12 N1 H1C 109.5 no H1A N1 H1C 109.5 no H1B N1 H1C 109.5 no C12 C13 C15 112.4(6) no C12 C13 C14 111.7(6) no C15 C13 C14 111.2(6) no C12 C13 H13 107.0 no C15 C13 H13 107.0 no C14 C13 H13 107.0 no C13 C14 H14A 109.5 no C13 C14 H14B 109.5 no H14A C14 H14B 109.5 no C13 C14 H14C 109.5 no H14A C14 H14C 109.5 no H14B C14 H14C 109.5 no C16 C15 C13 114.1(6) no C16 C15 H15A 108.7 no C13 C15 H15A 108.7 no C16 C15 H15B 108.7 no C13 C15 H15B 108.7 no H15A C15 H15B 107.6 no C15 C16 H16A 109.5 no C15 C16 H16B 109.5 no H16A C16 H16B 109.5 no C15 C16 H16C 109.5 no H16A C16 H16C 109.5 no H16B C16 H16C 109.5 no C21 O21 H21 109.5 no O22 C21 O21 125.3(6) no O22 C21 C22 123.9(7) no O21 C21 C22 110.7(6) no N2 C22 C21 108.0(6) no N2 C22 C23 112.7(5) no C21 C22 C23 116.0(6) no N2 C22 H22 106.6 no C21 C22 H22 106.6 no C23 C22 H22 106.6 no C22 N2 H2A 109.5 no C22 N2 H2B 109.5 no H2A N2 H2B 109.5 no C22 N2 H2C 109.5 no H2A N2 H2C 109.5 no H2B N2 H2C 109.5 no C24 C23 C25 110.5(7) no C24 C23 C22 110.5(7) no C25 C23 C22 114.2(7) no C24 C23 H23 107.1 no C25 C23 H23 107.1 no C22 C23 H23 107.1 no C23 C24 H24A 109.5 no C23 C24 H24B 109.5 no H24A C24 H24B 109.5 no C23 C24 H24C 109.5 no H24A C24 H24C 109.5 no H24B C24 H24C 109.5 no C26 C25 C23 116.4(7) no C26 C25 H25A 108.2 no C23 C25 H25A 108.2 no C26 C25 H25B 108.2 no C23 C25 H25B 108.2 no H25A C25 H25B 107.3 no C25 C26 H26A 109.5 no C25 C26 H26B 109.5 no H26A C26 H26B 109.5 no C25 C26 H26C 109.5 no H26A C26 H26C 109.5 no H26B C26 H26C 109.5 no C31 O31 H31 109.5 no O32 C31 O31 125.3(7) no O32 C31 C32 122.2(7) no O31 C31 C32 112.4(6) no N3 C32 C33 113.1(6) no N3 C32 C31 106.1(5) no C33 C32 C31 114.0(6) no N3 C32 H32 107.8 no C33 C32 H32 107.8 no C31 C32 H32 107.8 no C32 N3 H3A 109.5 no C32 N3 H3B 109.5 no H3A N3 H3B 109.5 no C32 N3 H3C 109.5 no H3A N3 H3C 109.5 no H3B N3 H3C 109.5 no C32 C33 C35 113.3(6) no C32 C33 C34 110.7(7) no C35 C33 C34 112.3(6) no C32 C33 H33 106.7 no C35 C33 H33 106.7 no C34 C33 H33 106.7 no C33 C34 H34A 109.5 no C33 C34 H34B 109.5 no H34A C34 H34B 109.5 no C33 C34 H34C 109.5 no H34A C34 H34C 109.5 no H34B C34 H34C 109.5 no C33 C35 C36 115.2(7) no C33 C35 H35A 108.5 no C36 C35 H35A 108.5 no C33 C35 H35B 108.5 no C36 C35 H35B 108.5 no H35A C35 H35B 107.5 no C35 C36 H36A 109.5 no C35 C36 H36B 109.5 no H36A C36 H36B 109.5 no C35 C36 H36C 109.5 no H36A C36 H36C 109.5 no H36B C36 H36C 109.5 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 S1 O4 . 1.439(4) no S1 O3 . 1.439(5) no S1 O1 . 1.446(5) no S1 O2 . 1.537(5) yes O2 H2 . .8200 no S2 O8 . 1.454(5) no S2 O5 . 1.458(5) no S2 O7 . 1.464(5) no S2 O6 . 1.489(4) no O11 C11 . 1.316(7) yes O11 H11 . .8200 no O12 C11 . 1.191(7) yes C11 C12 . 1.495(9) no C12 N1 . 1.494(7) no C12 C13 . 1.526(9) no C12 H12 . .9800 no N1 H1A . .8900 no N1 H1B . .8900 no N1 H1C . .8900 no C13 C15 . 1.528(9) no C13 C14 . 1.539(10) no C13 H13 . .9800 no C14 H14A . .9600 no C14 H14B . .9600 no C14 H14C . .9600 no C15 C16 . 1.517(10) no C15 H15A . .9700 no C15 H15B . .9700 no C16 H16A . .9600 no C16 H16B . .9600 no C16 H16C . .9600 no O21 C21 . 1.330(8) yes O21 H21 . .8200 no O22 C21 . 1.190(8) yes C21 C22 . 1.502(9) no C22 N2 . 1.501(7) no C22 C23 . 1.539(9) no C22 H22 . .9800 no N2 H2A . .8900 no N2 H2B . .8900 no N2 H2C . .8900 no C23 C24 . 1.515(10) no C23 C25 . 1.521(11) no C23 H23 . .9800 no C24 H24A . .9600 no C24 H24B . .9600 no C24 H24C . .9600 no C25 C26 . 1.495(11) no C25 H25A . .9700 no C25 H25B . .9700 no C26 H26A . .9600 no C26 H26B . .9600 no C26 H26C . .9600 no O31 C31 . 1.303(7) yes O31 H31 . .8200 no O32 C31 . 1.203(8) yes C31 C32 . 1.523(10) no C32 N3 . 1.496(7) no C32 C33 . 1.511(9) no C32 H32 . .9800 no N3 H3A . .8900 no N3 H3B . .8900 no N3 H3C . .8900 no C33 C35 . 1.514(10) no C33 C34 . 1.538(11) no C33 H33 . .9800 no C34 H34A . .9600 no C34 H34B . .9600 no C34 H34C . .9600 no C35 C36 . 1.519(10) no C35 H35A . .9700 no C35 H35B . .9700 no C36 H36A . .9600 no C36 H36B . .9600 no C36 H36C . .9600 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 O2 H2 O6 . .82 1.71 2.502(7) 163 O11 H11 O1 4_545 .82 1.87 2.671(6) 167 N1 H1A O4 . .89 1.92 2.802(6) 169 N1 H1B O8 . .89 2.09 2.900(8) 152 N1 H1C O7 1_455 .89 2.02 2.887(7) 163 O21 H21 O8 4_655 .82 1.83 2.631(6) 167 N2 H2A O5 . .89 2.03 2.864(6) 155 N2 H2B O1 . .89 2.07 2.828(7) 143 N2 H2C O3 1_655 .89 2.06 2.819(7) 143 O31 H31 O7 3_466 .82 1.80 2.588(7) 161 N3 H3A O2 1_655 .89 2.26 3.002(7) 141 N3 H3A O3 1_655 .89 2.40 3.033(7) 129 N3 H3B O6 . .89 1.97 2.797(7) 154 N3 H3C O32 3_566 .89 1.97 2.786(7) 152 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 O12 C11 C12 N1 -13.4(11) no O11 C11 C12 N1 170.6(6) no O12 C11 C12 C13 110.2(8) no O11 C11 C12 C13 -65.8(9) no N1 C12 C13 C15 -162.5(5) yes C11 C12 C13 C15 75.8(8) no N1 C12 C13 C14 71.7(7) yes C11 C12 C13 C14 -50.1(9) no C12 C13 C15 C16 164.5(7) yes C14 C13 C15 C16 -69.4(8) yes O22 C21 C22 N2 4.3(10) no O21 C21 C22 N2 -177.5(5) no O22 C21 C22 C23 131.8(8) no O21 C21 C22 C23 -50.0(9) no N2 C22 C23 C24 -71.1(8) yes C21 C22 C23 C24 163.7(7) no N2 C22 C23 C25 54.1(8) yes C21 C22 C23 C25 -71.1(9) no C24 C23 C25 C26 -171.1(7) yes C22 C23 C25 C26 63.7(10) yes O32 C31 C32 N3 11.1(9) no O31 C31 C32 N3 -172.9(6) no O32 C31 C32 C33 136.2(7) no O31 C31 C32 C33 -47.7(8) no N3 C32 C33 C35 59.7(9) yes C31 C32 C33 C35 -61.7(8) no N3 C32 C33 C34 -67.5(8) yes C31 C32 C33 C34 171.1(6) no C32 C33 C35 C36 169.3(8) yes C34 C33 C35 C36 -64.4(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654614 2 PubChem 139064846