data_compound3 # k880 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C20 H23 N3 O7' _chemical_formula_moiety 'C20 H23 N3 O7' _chemical_formula_weight 417.42 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 10.8538(2) _cell_length_b 11.2617(2) _cell_length_c 18.0806(3) _cell_angle_alpha 84.9176(8) _cell_angle_beta 86.9092(7) _cell_angle_gamma 73.4702(7) _cell_volume 2109.41(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 9042 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .101 _exptl_crystal_description prism _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO-SMN; Otwinovski, Minor 1997)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 35036 # number of inttegrated reflections _reflns_number_total 9624 _reflns_Friedel_coverage ? _reflns_number_gt 6207 _reflns_threshold_expression 'F^2^ > 2.00 sig(F^2^)' _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .037 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% ? #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .067 _refine_ls_wR_factor_ref .056 _refine_ls_goodness_of_fit_ref 1.765 _refine_ls_number_reflns 6207 _refine_ls_number_parameters 536 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .00037 _refine_diff_density_min -.705 _refine_diff_density_max .855 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .107 _refine_ls_wR_factor_all .058 _refine_ls_goodness_of_fit_all 1.451 _exptl_crystal_F_000 880 _reflns_d_resolution_high .769 _reflns_d_resolution_low 7.181 _diffrn_reflns_theta_min 2.84 # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _computing_structure_refinement 'XTAL3.6 (Hall et al., 1999)' _computing_molecular_graphics 'ORTEPIII (Farrugia, 1999)' _computing_publication_material 'XTAL3.6 (Hall et al., 1999)' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 80 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 92 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 28 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 12 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1a .66776(15) .84711(15) .66093(9) .0524(12) Uani ? ? 1.00000 ? ? O1b 1.02544(15) .26664(14) .88025(9) .0511(11) Uani ? ? 1.00000 ? ? O2a .65367(18) .90052(18) .85360(11) .0682(14) Uani ? ? 1.00000 ? ? O2b .7511(3) .4107(2) .98232(10) .0852(18) Uani ? ? 1.00000 ? ? O3a .75535(15) .98242(15) .75937(10) .0547(12) Uani ? ? 1.00000 ? ? O3b .78205(15) .23383(15) .92761(8) .0490(11) Uani ? ? 1.00000 ? ? O4a 1.24535(17) .57621(18) .83693(10) .0611(13) Uani ? ? 1.00000 ? ? O4b .4856(2) .50042(19) .67716(13) .0748(17) Uani ? ? 1.00000 ? ? O5a 1.26550(14) .38496(15) .89335(9) .0524(12) Uani ? ? 1.00000 ? ? O5b .44292(19) .6980(2) .62713(11) .0726(15) Uani ? ? 1.00000 ? ? O6a 1.08885(17) .56941(17) .63070(9) .0623(14) Uani ? ? 1.00000 ? ? O6b .88701(18) .34340(18) .62827(9) .0651(14) Uani ? ? 1.00000 ? ? O7a 1.14147(17) .42546(15) .72620(9) .0567(12) Uani ? ? 1.00000 ? ? O7b .76696(16) .54095(15) .60532(9) .0558(12) Uani ? ? 1.00000 ? ? N1a .99001(17) .59685(17) .82519(9) .0422(13) Uani ? ? 1.00000 ? ? N1b .67137(16) .54552(15) .75518(9) .0399(12) Uani ? ? 1.00000 ? ? N2a .88552(17) .77768(19) .65620(10) .0490(14) Uani ? ? 1.00000 ? ? N2b .91467(17) .25666(16) .77921(9) .0439(12) Uani ? ? 1.00000 ? ? N3a 1.07222(17) .50227(16) .86829(9) .0422(12) Uani ? ? 1.00000 ? ? N3b .58249(17) .63907(16) .71463(9) .0435(12) Uani ? ? 1.00000 ? ? C1a .90429(19) .7272(2) .73009(12) .0422(15) Uani ? ? 1.00000 ? ? C1b .8159(2) .3674(2) .78585(11) .0413(15) Uani ? ? 1.00000 ? ? C2a .8408(2) .7739(2) .79687(12) .0437(15) Uani ? ? 1.00000 ? ? C2b .7505(2) .4149(2) .85073(12) .0432(15) Uani ? ? 1.00000 ? ? C3a .8979(2) .6895(2) .85504(12) .0424(15) Uani ? ? 1.00000 ? ? C3b .6597(2) .52602(19) .82985(11) .0408(15) Uani ? ? 1.00000 ? ? C4a .9962(2) .6169(2) .74795(11) .0420(15) Uani ? ? 1.00000 ? ? C4b .76708(19) .44916(19) .72593(12) .0415(15) Uani ? ? 1.00000 ? ? C5a .7692(2) .8316(2) .62556(13) .0448(16) Uani ? ? 1.00000 ? ? C5b 1.0140(2) .2119(2) .82676(12) .0421(15) Uani ? ? 1.00000 ? ? C6a .7745(2) .8709(2) .54483(13) .0505(17) Uani ? ? 1.00000 ? ? C6b 1.1041(2) .0910(2) .81076(12) .0429(15) Uani ? ? 1.00000 ? ? C7a .6603(3) .8924(3) .50607(15) .065(2) Uani ? ? 1.00000 ? ? C7b 1.2349(2) .0698(2) .82505(14) .0544(18) Uani ? ? 1.00000 ? ? C8a .6592(4) .9285(3) .43132(18) .083(3) Uani ? ? 1.00000 ? ? C8b 1.3207(2) -.0438(3) .81394(15) .066(2) Uani ? ? 1.00000 ? ? C9a .7695(4) .9428(3) .39419(16) .085(3) Uani ? ? 1.00000 ? ? C9b 1.2785(3) -.1379(2) .78997(16) .065(2) Uani ? ? 1.00000 ? ? C10a .8812(4) .9211(4) .43058(19) .086(3) Uani ? ? 1.00000 ? ? C10b 1.1510(3) -.1202(2) .77738(16) .064(2) Uani ? ? 1.00000 ? ? C11a .8834(3) .8850(3) .50641(16) .072(2) Uani ? ? 1.00000 ? ? C11b 1.0641(2) -.0049(2) .78567(14) .0514(16) Uani ? ? 1.00000 ? ? C12a .7397(2) .8892(2) .80672(13) .0478(17) Uani ? ? 1.00000 ? ? C12b .7623(2) .3572(2) .92759(13) .0490(17) Uani ? ? 1.00000 ? ? C13a .6563(3) 1.1006(3) .76036(19) .073(2) Uani ? ? 1.00000 ? ? C13b .8077(3) .1618(3) .99887(14) .066(2) Uani ? ? 1.00000 ? ? C14a .6539(4) 1.1652(3) .6855(2) .091(3) Uani ? ? 1.00000 ? ? C14b .8252(3) .0294(3) .98266(17) .078(2) Uani ? ? 1.00000 ? ? C15a .8752(3) .6911(2) .93661(13) .0563(18) Uani ? ? 1.00000 ? ? C15b .5623(2) .6139(2) .87470(13) .0530(16) Uani ? ? 1.00000 ? ? C16a 1.2006(2) .4959(2) .86296(11) .0433(16) Uani ? ? 1.00000 ? ? C16b .5017(2) .6019(2) .67219(14) .0513(18) Uani ? ? 1.00000 ? ? C17a 1.4033(3) .3618(3) .89898(15) .064(2) Uani ? ? 1.00000 ? ? C17b .3477(4) .6794(5) .5792(3) .115(4) Uani ? ? 1.00000 ? ? C18a 1.4543(3) .2356(3) .9352(2) .079(2) Uani ? ? 1.00000 ? ? C18b .3472(7) .7364(7) .5099(4) .144(2) Uiso ? ? 1.00000 ? ? C19a 1.0793(2) .5360(2) .69613(13) .0461(17) Uani ? ? 1.00000 ? ? C19b .8123(2) .4387(2) .64946(12) .0449(16) Uani ? ? 1.00000 ? ? C20a 1.2306(3) .3459(3) .67641(16) .077(2) Uani ? ? 1.00000 ? ? C20b .8101(3) .5366(3) .52816(14) .071(2) Uani ? ? 1.00000 ? ? H2a .94980 .75490 .62400 .04900 Uiso ? ? 1.00000 ? ? H2b .92960 .23480 .73501 .04400 Uiso ? ? 1.00000 ? ? H3a 1.05080 .43580 .87380 .04300 Uiso ? ? 1.00000 ? ? H3b .59940 .71700 .70170 .04400 Uiso ? ? 1.00000 ? ? H7a .58760 .86170 .53780 .06600 Uiso ? ? 1.00000 ? ? H7b 1.25490 .13340 .84620 .05500 Uiso ? ? 1.00000 ? ? H8a .56401 .95560 .40539 .08000 Uiso ? ? 1.00000 ? ? H8b 1.41161 -.04690 .82500 .06600 Uiso ? ? 1.00000 ? ? H9a .77230 .95669 .34609 .08600 Uiso ? ? 1.00000 ? ? H9b 1.33881 -.22970 .79350 .06500 Uiso ? ? 1.00000 ? ? H10a .96380 .93580 .40259 .08700 Uiso ? ? 1.00000 ? ? H10b 1.12440 -.19150 .75769 .06400 Uiso ? ? 1.00000 ? ? H11a .95660 .87870 .53190 .07100 Uiso ? ? 1.00000 ? ? H11b .97121 .00000 .78510 .05200 Uiso ? ? 1.00000 ? ? H131a .57740 1.09620 .76090 .07600 Uiso ? ? 1.00000 ? ? H131b .72302 .19430 1.03769 .06800 Uiso ? ? 1.00000 ? ? H132a .69651 1.14920 .78380 .07600 Uiso ? ? 1.00000 ? ? H132b .88172 .18740 1.02240 .06800 Uiso ? ? 1.00000 ? ? H141a .73671 1.19960 .67720 .09300 Uiso ? ? 1.00000 ? ? H141b .74921 .01579 .96400 .07900 Uiso ? ? 1.00000 ? ? H142a .59070 1.24280 .68370 .09300 Uiso ? ? 1.00000 ? ? H142b .88090 .01950 .93410 .07900 Uiso ? ? 1.00000 ? ? H143a .65380 1.11270 .64380 .09300 Uiso ? ? 1.00000 ? ? H143b .82350 -.03580 1.02700 .07900 Uiso ? ? 1.00000 ? ? H151a .95301 .68390 .96820 .05900 Uiso ? ? 1.00000 ? ? H151b .56831 .70609 .87030 .05300 Uiso ? ? 1.00000 ? ? H152a .81050 .76090 .94880 .05900 Uiso ? ? 1.00000 ? ? H152b .46480 .62280 .85500 .05300 Uiso ? ? 1.00000 ? ? H153a .84000 .62060 .95920 .05900 Uiso ? ? 1.00000 ? ? H153b .56181 .57790 .92570 .05300 Uiso ? ? 1.00000 ? ? H171a 1.43510 .34520 .85140 .06500 Uiso ? ? 1.00000 ? ? H171b .36783 .58719 .57337 .12200 Uiso ? ? 1.00000 ? ? H172a 1.42900 .42030 .93130 .06500 Uiso ? ? 1.00000 ? ? H172b .26082 .70855 .60315 .12200 Uiso ? ? 1.00000 ? ? H181a 1.41191 .22720 .98580 .08200 Uiso ? ? 1.00000 ? ? H181b .27461 .70939 .47241 .16600 Uiso ? ? 1.00000 ? ? H182a 1.55540 .21800 .93340 .08200 Uiso ? ? 1.00000 ? ? H182b .33550 .82308 .50937 .16600 Uiso ? ? 1.00000 ? ? H183a 1.44841 .15820 .90240 .08200 Uiso ? ? 1.00000 ? ? H183b .44055 .69632 .48483 .16600 Uiso ? ? 1.00000 ? ? H201a 1.28170 .29730 .70230 .04400 Uiso ? ? 1.00000 ? ? H201b .75500 .47580 .51239 .04300 Uiso ? ? 1.00000 ? ? H202a 1.18131 .32930 .62599 .04400 Uiso ? ? 1.00000 ? ? H202b .75320 .62170 .50001 .04300 Uiso ? ? 1.00000 ? ? H203a 1.29441 .38210 .65169 .04400 Uiso ? ? 1.00000 ? ? H203b .90482 .52210 .52700 .04300 Uiso ? ? 1.00000 ? ? 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 O1a .0457(10) .0513(9) .0598(9) -.0146(7) -.0053(8) .0044(7) O1b .0512(9) .0429(8) .0593(9) -.0127(7) -.0121(7) -.0004(7) O2a .0520(10) .0630(11) .0778(12) -.0015(8) .0126(9) -.0000(9) O2b .134(2) .0649(12) .0438(10) -.0053(12) -.0119(10) -.0071(9) O3a .0483(9) .0413(9) .0715(10) -.0091(7) -.0035(7) .0009(8) O3b .0569(9) .0448(9) .0424(8) -.0121(7) -.0093(6) .0090(6) O4a .0587(10) .0586(11) .0693(10) -.0255(9) -.0065(8) .0105(8) O4b .0736(12) .0551(12) .1007(14) -.0251(9) -.0264(10) .0052(10) O5a .0401(8) .0497(9) .0650(9) -.0104(7) -.0066(7) .0041(7) O5b .0668(11) .0708(12) .0782(12) -.0181(9) -.0358(9) .0208(9) O6a .0664(10) .0642(11) .0437(10) -.0008(8) .0072(7) .0003(8) O6b .0702(11) .0571(11) .0536(9) .0040(9) .0079(8) -.0064(8) O7a .0706(10) .0446(10) .0471(8) -.0046(8) .0050(7) -.0051(7) O7b .0659(10) .0516(10) .0407(9) -.0045(8) .0042(7) .0019(7) N1a .0449(10) .0395(10) .0405(10) -.0101(8) -.0046(8) .0015(8) N1b .0403(9) .0329(9) .0414(10) -.0028(8) -.0047(7) .0027(7) N2a .0430(10) .0562(11) .0424(10) -.0084(9) -.0032(8) .0077(8) N2b .0424(10) .0358(9) .0451(9) .0038(8) -.0068(8) -.0048(7) N3a .0448(11) .0354(9) .0453(9) -.0107(8) -.0053(7) .0036(7) N3b .0442(10) .0333(9) .0489(10) -.0057(8) -.0069(8) .0041(7) C1a .0405(11) .0419(12) .0447(12) -.0129(9) -.0057(9) .0020(9) C1b .0392(11) .0381(11) .0442(12) -.0067(9) -.0055(9) -.0020(9) C2a .0417(11) .0426(12) .0465(12) -.0119(10) -.0036(9) .0001(9) C2b .0476(12) .0359(11) .0438(12) -.0073(9) -.0071(9) -.0022(9) C3a .0402(11) .0415(12) .0458(12) -.0120(10) .0007(9) -.0055(10) C3b .0426(11) .0357(11) .0427(12) -.0091(9) -.0011(9) -.0016(9) C4a .0439(11) .0437(12) .0388(11) -.0137(10) -.0028(9) -.0002(9) C4b .0367(10) .0341(11) .0496(12) -.0034(9) -.0046(9) -.0018(9) C5a .0496(15) .0368(11) .0484(12) -.0139(10) -.0059(11) .0022(9) C5b .0406(11) .0378(11) .0483(12) -.0128(9) -.0052(9) .0017(10) C6a .0555(14) .0389(11) .0526(13) -.0064(10) -.0095(11) .0026(9) C6b .0351(11) .0381(12) .0517(11) -.0073(9) -.0044(9) .0079(9) C7a .0673(16) .0662(16) .0574(16) -.0069(13) -.0163(12) -.0100(12) C7b .0428(13) .0557(15) .0637(13) -.0139(12) -.0086(10) .0059(11) C8a .097(2) .079(2) .0615(18) -.0032(17) -.0355(18) -.0032(14) C8b .0347(12) .0728(19) .0753(16) .0016(13) -.0058(11) .0156(13) C9a .118(3) .0729(19) .0482(15) -.0024(18) -.0104(19) .0029(12) C9b .0548(16) .0479(15) .0770(16) .0083(12) -.0018(12) .0032(12) C10a .099(2) .090(2) .0648(18) -.0259(19) .0041(17) .0028(16) C10b .0624(17) .0391(13) .0874(18) -.0080(12) -.0086(13) -.0019(12) C11a .0728(18) .083(2) .0565(16) -.0224(15) -.0105(13) .0178(13) C11b .0380(11) .0422(13) .0726(14) -.0084(10) -.0042(10) -.0035(10) C12a .0408(13) .0479(13) .0546(13) -.0125(10) -.0043(11) -.0023(11) C12b .0543(13) .0456(14) .0424(13) -.0054(10) -.0077(9) -.0017(10) C13a .0575(15) .0446(14) .105(2) .0014(12) -.0087(14) .0035(14) C13b .0795(17) .0636(17) .0514(14) -.0169(14) -.0164(12) .0186(12) C14a .102(2) .0562(17) .109(2) -.0093(16) -.032(2) .0050(16) C14b .098(2) .0566(17) .0739(17) -.0155(15) -.0148(15) .0221(13) C15a .0646(14) .0538(14) .0459(13) -.0087(11) .0018(10) -.0072(10) C15b .0591(13) .0426(12) .0494(12) -.0024(10) .0045(10) -.0052(9) C16a .0487(13) .0394(13) .0426(11) -.0142(11) -.0044(9) .0012(9) C16b .0442(12) .0471(15) .0601(13) -.0108(11) -.0072(10) .0050(11) C17a .0453(14) .0725(17) .0727(16) -.0136(12) -.0066(11) -.0036(13) C17b .109(3) .120(3) .123(3) -.047(2) -.077(3) .050(3) C18a .0478(14) .083(2) .097(2) -.0015(14) -.0140(13) -.0060(16) C19a .0461(12) .0454(13) .0445(14) -.0098(10) -.0043(9) -.0001(10) C19b .0427(11) .0435(13) .0439(12) -.0045(11) -.0026(9) -.0032(10) C20a .088(2) .0515(15) .0676(16) .0142(14) .0161(14) .0022(12) C20b .0896(19) .0764(18) .0406(13) -.0147(15) .0062(12) -.0000(12) # 5. Molecular Geometry #---------------------- 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 #<< enter YES for value to be published O1b C5b . . 1.222(3) ? O2b C12b . . 1.186(3) ? O3b C12b . . 1.344(3) ? O3b C13b . . 1.456(3) ? O4b C16b . . 1.199(4) ? O5b C16b . . 1.323(3) ? O5b C17b . . 1.454(6) ? O6b C19b . . 1.224(3) ? O7b C19b . . 1.328(3) ? O7b C20b . . 1.448(3) ? N1b N3b . . 1.393(2) ? N1b C3b . . 1.353(3) ? N1b C4b . . 1.392(2) ? N2b C1b . . 1.404(2) ? N2b C5b . . 1.367(3) ? N2b H2b . . .8508(17) ? N3b C16b . . 1.368(3) ? N3b H3b . . .954(2) ? C1b C2b . . 1.404(3) ? C1b C4b . . 1.382(3) ? C2b C3b . . 1.391(3) ? C2b C12b . . 1.477(3) ? C3b C15b . . 1.486(3) ? C4b C19b . . 1.445(3) ? C5b C6b . . 1.475(3) ? C6b C7b . . 1.405(3) ? C6b C11b . . 1.392(4) ? C7b C8b . . 1.375(4) ? C7b H7b . . .923(3) ? C8b C9b . . 1.379(5) ? C8b H8b . . 1.007(3) ? C9b C10b . . 1.369(4) ? C9b H9b . . 1.053(2) ? C10b C11b . . 1.386(3) ? C10b H10b . . 1.024(3) ? C11b H11b . . .994(2) ? C13b C14b . . 1.501(5) ? C13b H131b . . 1.120(3) ? C13b H132b . . 1.049(3) ? C14b H141b . . .963(4) ? C14b H142b . . 1.035(3) ? C14b H143b . . 1.041(3) ? C15b H151b . . 1.054(3) ? C15b H152b . . 1.110(3) ? C15b H153b . . .974(2) ? C17b C18b . . 1.355(8) ? C17b H171b . . 1.012(5) ? C17b H172b . . .995(4) ? C18b H181b . . 1.185(8) ? C18b H182b . . .948(8) ? C18b H183b . . 1.078(7) ? C20b H201b . . 1.092(4) ? C20b H202b . . 1.082(3) ? C20b H203b . . .993(3) ? O1a C5a . . 1.219(3) ? O2a C12a . . 1.213(3) ? O3a C12a . . 1.338(3) ? O3a C13a . . 1.455(3) ? O4a C16a . . 1.194(3) ? O5a C16a . . 1.334(2) ? O5a C17a . . 1.451(3) ? O6a C19a . . 1.217(3) ? O7a C19a . . 1.320(3) ? O7a C20a . . 1.451(3) ? N1a N3a . . 1.387(2) ? N1a C3a . . 1.352(3) ? N1a C4a . . 1.396(3) ? N2a C1a . . 1.407(3) ? N2a C5a . . 1.359(3) ? N2a H2a . . .8788(17) ? N3a C16a . . 1.373(3) ? N3a H3a . . .841(2) ? C1a C2a . . 1.423(3) ? C1a C4a . . 1.379(3) ? C2a C3a . . 1.397(3) ? C2a C12a . . 1.460(3) ? C3a C15a . . 1.483(3) ? C4a C19a . . 1.454(3) ? C5a C6a . . 1.490(3) ? C6a C7a . . 1.407(4) ? C6a C11a . . 1.379(4) ? C7a C8a . . 1.376(4) ? C7a H7a . . 1.069(3) ? C8a C9a . . 1.384(6) ? C8a H8a . . 1.108(4) ? C9a C10a . . 1.360(6) ? C9a H9a . . .870(3) ? C10a C11a . . 1.394(4) ? C10a H10a . . 1.053(4) ? C11a H11a . . .922(3) ? C13a C14a . . 1.477(5) ? C13a H131a . . .871(3) ? C13a H132a . . .931(3) ? C14a H141a . . 1.074(4) ? C14a H142a . . .944(3) ? C14a H143a . . .998(4) ? C15a H151a . . 1.025(3) ? C15a H152a . . .927(2) ? C15a H153a . . 1.021(3) ? C17a C18a . . 1.477(4) ? C17a H171a . . .924(3) ? C17a H172a . . 1.022(3) ? C18a H181a . . 1.012(3) ? C18a H182a . . 1.057(3) ? C18a H183a . . 1.114(4) ? C20a H201a . . .798(3) ? C20a H202a . . 1.137(3) ? C20a H203a . . .970(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C12b O3b C13b . . . 116.9(2) ? C16b O5b C17b . . . 116.7(3) ? C19b O7b C20b . . . 116.71(18) ? N3b N1b C3b . . . 122.09(15) ? N3b N1b C4b . . . 126.06(16) ? C3b N1b C4b . . . 110.95(15) ? C1b N2b C5b . . . 124.90(18) ? C1b N2b H2b . . . 114.10(16) ? C5b N2b H2b . . . 115.95(17) ? N1b N3b C16b . . . 116.48(18) ? N1b N3b H3b . . . 119.8(2) ? C16b N3b H3b . . . 119.25(17) ? N2b C1b C2b . . . 128.11(17) ? N2b C1b C4b . . . 123.35(17) ? C2b C1b C4b . . . 108.54(17) ? C1b C2b C3b . . . 107.51(18) ? C1b C2b C12b . . . 128.66(18) ? C3b C2b C12b . . . 123.61(19) ? N1b C3b C2b . . . 107.15(17) ? N1b C3b C15b . . . 121.88(17) ? C2b C3b C15b . . . 130.97(19) ? N1b C4b C1b . . . 105.84(17) ? N1b C4b C19b . . . 127.69(17) ? C1b C4b C19b . . . 126.39(17) ? O1b C5b N2b . . . 122.23(18) ? O1b C5b C6b . . . 122.09(19) ? N2b C5b C6b . . . 115.6(2) ? C5b C6b C7b . . . 118.5(2) ? C5b C6b C11b . . . 122.7(2) ? C7b C6b C11b . . . 118.7(2) ? C6b C7b C8b . . . 120.1(3) ? C6b C7b H7b . . . 115.1(2) ? C8b C7b H7b . . . 124.5(2) ? C7b C8b C9b . . . 120.2(2) ? C7b C8b H8b . . . 112.6(3) ? C9b C8b H8b . . . 127.3(3) ? C8b C9b C10b . . . 120.7(2) ? C8b C9b H9b . . . 119.8(3) ? C10b C9b H9b . . . 117.9(3) ? C9b C10b C11b . . . 119.8(3) ? C9b C10b H10b . . . 118.1(2) ? C11b C10b H10b . . . 122.0(3) ? C6b C11b C10b . . . 120.5(2) ? C6b C11b H11b . . . 120.8(2) ? C10b C11b H11b . . . 117.0(3) ? O2b C12b O3b . . . 123.8(2) ? O2b C12b C2b . . . 125.9(2) ? O3b C12b C2b . . . 110.2(2) ? O3b C13b C14b . . . 105.5(2) ? O3b C13b H131b . . . 109.0(2) ? O3b C13b H132b . . . 106.7(3) ? C14b C13b H131b . . . 110.8(3) ? C14b C13b H132b . . . 120.5(2) ? H131b C13b H132b . . . 104.0(2) ? C13b C14b H141b . . . 113.2(3) ? C13b C14b H142b . . . 104.0(3) ? C13b C14b H143b . . . 118.5(3) ? H141b C14b H142b . . . 98.2(3) ? H141b C14b H143b . . . 89.7(3) ? H142b C14b H143b . . . 129.3(3) ? C3b C15b H151b . . . 115.5(2) ? C3b C15b H152b . . . 109.5(2) ? C3b C15b H153b . . . 109.00(19) ? H151b C15b H152b . . . 103.72(18) ? H151b C15b H153b . . . 113.7(2) ? H152b C15b H153b . . . 104.6(2) ? O4b C16b O5b . . . 126.8(3) ? O4b C16b N3b . . . 125.2(2) ? O5b C16b N3b . . . 108.0(2) ? O5b C17b C18b . . . 114.3(5) ? O5b C17b H171b . . . 107.9(3) ? O5b C17b H172b . . . 109.3(4) ? C18b C17b H171b . . . 106.9(5) ? C18b C17b H172b . . . 109.4(5) ? H171b C17b H172b . . . 108.9(5) ? C17b C18b H181b . . . 110.6(7) ? C17b C18b H182b . . . 113.6(7) ? C17b C18b H183b . . . 106.5(5) ? H181b C18b H182b . . . 113.7(6) ? H181b C18b H183b . . . 104.4(6) ? H182b C18b H183b . . . 107.2(8) ? O6b C19b O7b . . . 123.7(2) ? O6b C19b C4b . . . 122.2(2) ? O7b C19b C4b . . . 114.17(18) ? O7b C20b H201b . . . 97.0(2) ? O7b C20b H202b . . . 105.8(2) ? O7b C20b H203b . . . 107.2(2) ? H201b C20b H202b . . . 97.4(3) ? H201b C20b H203b . . . 128.8(3) ? H202b C20b H203b . . . 117.3(3) ? C12a O3a C13a . . . 117.3(2) ? C16a O5a C17a . . . 116.9(2) ? C19a O7a C20a . . . 115.21(19) ? N3a N1a C3a . . . 122.58(16) ? N3a N1a C4a . . . 126.39(16) ? C3a N1a C4a . . . 110.81(16) ? C1a N2a C5a . . . 125.13(19) ? C1a N2a H2a . . . 117.70(17) ? C5a N2a H2a . . . 114.8(2) ? N1a N3a C16a . . . 116.90(18) ? N1a N3a H3a . . . 114.4(2) ? C16a N3a H3a . . . 118.86(17) ? N2a C1a C2a . . . 129.76(18) ? N2a C1a C4a . . . 121.72(18) ? C2a C1a C4a . . . 108.51(18) ? C1a C2a C3a . . . 106.69(17) ? C1a C2a C12a . . . 128.9(2) ? C3a C2a C12a . . . 124.4(2) ? N1a C3a C2a . . . 107.76(18) ? N1a C3a C15a . . . 121.01(18) ? C2a C3a C15a . . . 131.20(19) ? N1a C4a C1a . . . 106.23(17) ? N1a C4a C19a . . . 127.17(18) ? C1a C4a C19a . . . 126.56(19) ? O1a C5a N2a . . . 123.0(2) ? O1a C5a C6a . . . 122.0(2) ? N2a C5a C6a . . . 114.9(2) ? C5a C6a C7a . . . 116.7(2) ? C5a C6a C11a . . . 124.4(2) ? C7a C6a C11a . . . 118.9(2) ? C6a C7a C8a . . . 119.5(3) ? C6a C7a H7a . . . 112.9(2) ? C8a C7a H7a . . . 126.6(3) ? C7a C8a C9a . . . 120.5(3) ? C7a C8a H8a . . . 116.1(3) ? C9a C8a H8a . . . 123.0(3) ? C8a C9a C10a . . . 120.8(3) ? C8a C9a H9a . . . 121.0(4) ? C10a C9a H9a . . . 117.7(4) ? C9a C10a C11a . . . 119.2(4) ? C9a C10a H10a . . . 120.5(3) ? C11a C10a H10a . . . 120.2(4) ? C6a C11a C10a . . . 121.1(3) ? C6a C11a H11a . . . 119.7(3) ? C10a C11a H11a . . . 118.9(3) ? O2a C12a O3a . . . 123.8(2) ? O2a C12a C2a . . . 124.2(2) ? O3a C12a C2a . . . 111.9(2) ? O3a C13a C14a . . . 107.9(2) ? O3a C13a H131a . . . 115.5(3) ? O3a C13a H132a . . . 102.4(2) ? C14a C13a H131a . . . 96.0(3) ? C14a C13a H132a . . . 97.2(3) ? H131a C13a H132a . . . 133.4(3) ? C13a C14a H141a . . . 109.2(3) ? C13a C14a H142a . . . 110.6(3) ? C13a C14a H143a . . . 114.8(3) ? H141a C14a H142a . . . 97.6(3) ? H141a C14a H143a . . . 107.5(4) ? H142a C14a H143a . . . 115.5(4) ? C3a C15a H151a . . . 117.1(2) ? C3a C15a H152a . . . 111.2(2) ? C3a C15a H153a . . . 113.2(2) ? H151a C15a H152a . . . 108.4(3) ? H151a C15a H153a . . . 103.4(2) ? H152a C15a H153a . . . 102.2(2) ? O4a C16a O5a . . . 126.4(2) ? O4a C16a N3a . . . 125.99(19) ? O5a C16a N3a . . . 107.6(2) ? O5a C17a C18a . . . 107.6(2) ? O5a C17a H171a . . . 103.9(2) ? O5a C17a H172a . . . 114.1(2) ? C18a C17a H171a . . . 98.1(3) ? C18a C17a H172a . . . 106.1(3) ? H171a C17a H172a . . . 125.0(3) ? C17a C18a H181a . . . 111.2(3) ? C17a C18a H182a . . . 105.7(3) ? C17a C18a H183a . . . 115.5(3) ? H181a C18a H182a . . . 116.6(3) ? H181a C18a H183a . . . 109.1(3) ? H182a C18a H183a . . . 98.3(2) ? O6a C19a O7a . . . 124.0(2) ? O6a C19a C4a . . . 121.69(19) ? O7a C19a C4a . . . 114.3(2) ? O7a C20a H201a . . . 105.9(3) ? O7a C20a H202a . . . 112.1(3) ? O7a C20a H203a . . . 114.8(3) ? H201a C20a H202a . . . 129.1(3) ? H201a C20a H203a . . . 93.7(3) ? H202a C20a H203a . . . 99.7(2) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published C13b O3b C12b O2b . . . . -8.3(4) ? C13b O3b C12b C2b . . . . 174.5(2) ? C12b O3b C13b C14b . . . . 179.8(2) ? C12b O3b C13b H131b . . . . 60.8(3) ? C12b O3b C13b H132b . . . . -51.0(3) ? C17b O5b C16b O4b . . . . .8(4) ? C17b O5b C16b N3b . . . . -177.3(2) ? C16b O5b C17b C18b . . . . -141.7(4) ? C16b O5b C17b H171b . . . . -22.9(5) ? C16b O5b C17b H172b . . . . 95.4(4) ? C20b O7b C19b O6b . . . . .0(4) ? C20b O7b C19b C4b . . . . 179.3(2) ? C19b O7b C20b H201b . . . . 72.2(3) ? C19b O7b C20b H202b . . . . 171.9(2) ? C19b O7b C20b H203b . . . . -62.1(4) ? C3b N1b N3b C16b . . . . -107.3(2) ? C3b N1b N3b H3b . . . . 96.7(2) ? C4b N1b N3b C16b . . . . 60.8(3) ? C4b N1b N3b H3b . . . . -95.2(3) ? N3b N1b C3b C2b . . . . 170.4(2) ? N3b N1b C3b C15b . . . . -9.0(4) ? C4b N1b C3b C2b . . . . .6(3) ? C4b N1b C3b C15b . . . . -178.7(2) ? N3b N1b C4b C1b . . . . -169.4(2) ? N3b N1b C4b C19b . . . . 13.8(4) ? C3b N1b C4b C1b . . . . -.1(3) ? C3b N1b C4b C19b . . . . -177.0(2) ? C5b N2b C1b C2b . . . . -40.6(4) ? C5b N2b C1b C4b . . . . 139.4(2) ? H2b N2b C1b C2b . . . . 165.7(2) ? H2b N2b C1b C4b . . . . -14.3(4) ? C1b N2b C5b O1b . . . . -.4(4) ? C1b N2b C5b C6b . . . . 177.7(2) ? H2b N2b C5b O1b . . . . 152.9(2) ? H2b N2b C5b C6b . . . . -29.1(3) ? N1b N3b C16b O4b . . . . 14.1(3) ? N1b N3b C16b O5b . . . . -167.80(17) ? H3b N3b C16b O4b . . . . 170.3(2) ? H3b N3b C16b O5b . . . . -11.6(3) ? N2b C1b C2b C3b . . . . -179.2(2) ? N2b C1b C2b C12b . . . . -4.5(4) ? C4b C1b C2b C3b . . . . .8(3) ? C4b C1b C2b C12b . . . . 175.5(3) ? N2b C1b C4b N1b . . . . 179.6(2) ? N2b C1b C4b C19b . . . . -3.5(4) ? C2b C1b C4b N1b . . . . -.4(3) ? C2b C1b C4b C19b . . . . 176.5(2) ? C1b C2b C3b N1b . . . . -.8(3) ? C1b C2b C3b C15b . . . . 178.4(3) ? C12b C2b C3b N1b . . . . -175.9(2) ? C12b C2b C3b C15b . . . . 3.4(4) ? C1b C2b C12b O2b . . . . 146.9(3) ? C1b C2b C12b O3b . . . . -36.0(4) ? C3b C2b C12b O2b . . . . -39.2(4) ? C3b C2b C12b O3b . . . . 137.9(2) ? N1b C3b C15b H151b . . . . -58.0(3) ? N1b C3b C15b H152b . . . . 58.6(3) ? N1b C3b C15b H153b . . . . 172.5(2) ? C2b C3b C15b H151b . . . . 122.8(3) ? C2b C3b C15b H152b . . . . -120.5(3) ? C2b C3b C15b H153b . . . . -6.6(4) ? N1b C4b C19b O6b . . . . -171.6(2) ? N1b C4b C19b O7b . . . . 9.1(4) ? C1b C4b C19b O6b . . . . 12.2(4) ? C1b C4b C19b O7b . . . . -167.1(2) ? O1b C5b C6b C7b . . . . -36.7(3) ? O1b C5b C6b C11b . . . . 140.0(2) ? N2b C5b C6b C7b . . . . 145.2(2) ? N2b C5b C6b C11b . . . . -38.1(3) ? C5b C6b C7b C8b . . . . 177.1(2) ? C5b C6b C7b H7b . . . . 3.0(3) ? C11b C6b C7b C8b . . . . .3(3) ? C11b C6b C7b H7b . . . . -173.8(2) ? C5b C6b C11b C10b . . . . -174.6(2) ? C5b C6b C11b H11b . . . . -9.7(4) ? C7b C6b C11b C10b . . . . 2.1(4) ? C7b C6b C11b H11b . . . . 167.0(2) ? C6b C7b C8b C9b . . . . -1.1(4) ? C6b C7b C8b H8b . . . . 178.7(2) ? H7b C7b C8b C9b . . . . 172.4(3) ? H7b C7b C8b H8b . . . . -7.8(4) ? C7b C8b C9b C10b . . . . -.4(4) ? C7b C8b C9b H9b . . . . -165.7(3) ? H8b C8b C9b C10b . . . . 179.8(3) ? H8b C8b C9b H9b . . . . 14.6(5) ? C8b C9b C10b C11b . . . . 2.8(4) ? C8b C9b C10b H10b . . . . 177.7(3) ? H9b C9b C10b C11b . . . . 168.3(3) ? H9b C9b C10b H10b . . . . -16.9(4) ? C9b C10b C11b C6b . . . . -3.7(4) ? C9b C10b C11b H11b . . . . -169.1(3) ? H10b C10b C11b C6b . . . . -178.3(2) ? H10b C10b C11b H11b . . . . 16.2(4) ? O3b C13b C14b H141b . . . . -63.0(3) ? O3b C13b C14b H142b . . . . 42.5(3) ? O3b C13b C14b H143b . . . . -166.1(3) ? H131b C13b C14b H141b . . . . 54.8(3) ? H131b C13b C14b H142b . . . . 160.3(2) ? H131b C13b C14b H143b . . . . -48.3(4) ? H132b C13b C14b H141b . . . . 176.4(3) ? H132b C13b C14b H142b . . . . -78.1(3) ? H132b C13b C14b H143b . . . . 73.4(4) ? O5b C17b C18b H181b . . . . 174.6(4) ? O5b C17b C18b H182b . . . . -56.2(7) ? O5b C17b C18b H183b . . . . 61.7(8) ? H171b C17b C18b H181b . . . . 55.2(6) ? H171b C17b C18b H182b . . . . -175.5(6) ? H171b C17b C18b H183b . . . . -57.7(8) ? H172b C17b C18b H181b . . . . -62.6(7) ? H172b C17b C18b H182b . . . . 66.7(9) ? H172b C17b C18b H183b . . . . -175.5(6) ? C13a O3a C12a O2a . . . . -5.8(4) ? C13a O3a C12a C2a . . . . 176.2(2) ? C12a O3a C13a C14a . . . . -151.9(3) ? C12a O3a C13a H131a . . . . -45.9(4) ? C12a O3a C13a H132a . . . . 106.2(3) ? C17a O5a C16a O4a . . . . 3.5(3) ? C17a O5a C16a N3a . . . . -175.31(19) ? C16a O5a C17a C18a . . . . 179.0(2) ? C16a O5a C17a H171a . . . . -77.7(3) ? C16a O5a C17a H172a . . . . 61.6(3) ? C20a O7a C19a O6a . . . . 3.7(4) ? C20a O7a C19a C4a . . . . -176.5(2) ? C19a O7a C20a H201a . . . . 156.6(3) ? C19a O7a C20a H202a . . . . -57.9(3) ? C19a O7a C20a H203a . . . . 54.9(4) ? C3a N1a N3a C16a . . . . -115.5(2) ? C3a N1a N3a H3a . . . . 99.0(3) ? C4a N1a N3a C16a . . . . 58.6(3) ? C4a N1a N3a H3a . . . . -86.9(3) ? N3a N1a C3a C2a . . . . 174.9(2) ? N3a N1a C3a C15a . . . . -3.3(4) ? C4a N1a C3a C2a . . . . -.0(3) ? C4a N1a C3a C15a . . . . -178.2(2) ? N3a N1a C4a C1a . . . . -174.3(2) ? N3a N1a C4a C19a . . . . 7.8(4) ? C3a N1a C4a C1a . . . . .4(3) ? C3a N1a C4a C19a . . . . -177.5(2) ? C5a N2a C1a C2a . . . . -42.1(4) ? C5a N2a C1a C4a . . . . 138.8(3) ? H2a N2a C1a C2a . . . . 156.3(3) ? H2a N2a C1a C4a . . . . -22.8(4) ? C1a N2a C5a O1a . . . . 3.7(4) ? C1a N2a C5a C6a . . . . -176.3(2) ? H2a N2a C5a O1a . . . . 165.7(2) ? H2a N2a C5a C6a . . . . -14.3(3) ? N1a N3a C16a O4a . . . . 15.8(3) ? N1a N3a C16a O5a . . . . -165.35(17) ? H3a N3a C16a O4a . . . . 159.7(2) ? H3a N3a C16a O5a . . . . -21.4(3) ? N2a C1a C2a C3a . . . . -178.6(3) ? N2a C1a C2a C12a . . . . -1.3(5) ? C4a C1a C2a C3a . . . . .6(3) ? C4a C1a C2a C12a . . . . 177.9(3) ? N2a C1a C4a N1a . . . . 178.7(2) ? N2a C1a C4a C19a . . . . -3.4(4) ? C2a C1a C4a N1a . . . . -.6(3) ? C2a C1a C4a C19a . . . . 177.3(2) ? C1a C2a C3a N1a . . . . -.4(3) ? C1a C2a C3a C15a . . . . 177.6(3) ? C12a C2a C3a N1a . . . . -177.8(2) ? C12a C2a C3a C15a . . . . .2(5) ? C1a C2a C12a O2a . . . . 145.9(3) ? C1a C2a C12a O3a . . . . -36.1(4) ? C3a C2a C12a O2a . . . . -37.3(4) ? C3a C2a C12a O3a . . . . 140.7(3) ? N1a C3a C15a H151a . . . . 53.4(4) ? N1a C3a C15a H152a . . . . 178.8(3) ? N1a C3a C15a H153a . . . . -66.8(3) ? C2a C3a C15a H151a . . . . -124.3(3) ? C2a C3a C15a H152a . . . . 1.0(5) ? C2a C3a C15a H153a . . . . 115.4(3) ? N1a C4a C19a O6a . . . . -170.5(3) ? N1a C4a C19a O7a . . . . 9.7(4) ? C1a C4a C19a O6a . . . . 12.0(4) ? C1a C4a C19a O7a . . . . -167.8(2) ? O1a C5a C6a C7a . . . . -18.3(4) ? O1a C5a C6a C11a . . . . 162.9(3) ? N2a C5a C6a C7a . . . . 161.8(2) ? N2a C5a C6a C11a . . . . -17.0(4) ? C5a C6a C7a C8a . . . . -179.7(3) ? C5a C6a C7a H7a . . . . -10.5(3) ? C11a C6a C7a C8a . . . . -.9(4) ? C11a C6a C7a H7a . . . . 168.4(3) ? C5a C6a C11a C10a . . . . 179.4(3) ? C5a C6a C11a H11a . . . . -7.1(5) ? C7a C6a C11a C10a . . . . .6(5) ? C7a C6a C11a H11a . . . . 174.1(3) ? C6a C7a C8a C9a . . . . .4(5) ? C6a C7a C8a H8a . . . . -172.5(3) ? H7a C7a C8a C9a . . . . -167.2(3) ? H7a C7a C8a H8a . . . . 19.9(5) ? C7a C8a C9a C10a . . . . .3(5) ? C7a C8a C9a H9a . . . . 172.4(3) ? H8a C8a C9a C10a . . . . 172.7(3) ? H8a C8a C9a H9a . . . . -15.2(6) ? C8a C9a C10a C11a . . . . -.6(6) ? C8a C9a C10a H10a . . . . -177.4(3) ? H9a C9a C10a C11a . . . . -173.0(4) ? H9a C9a C10a H10a . . . . 10.3(6) ? C9a C10a C11a C6a . . . . .1(5) ? C9a C10a C11a H11a . . . . -173.4(3) ? H10a C10a C11a C6a . . . . 176.9(3) ? H10a C10a C11a H11a . . . . 3.4(6) ? O3a C13a C14a H141a . . . . -73.6(3) ? O3a C13a C14a H142a . . . . -179.9(3) ? O3a C13a C14a H143a . . . . 47.2(4) ? H131a C13a C14a H141a . . . . 167.2(3) ? H131a C13a C14a H142a . . . . 60.9(4) ? H131a C13a C14a H143a . . . . -72.0(4) ? H132a C13a C14a H141a . . . . 32.0(3) ? H132a C13a C14a H142a . . . . -74.3(4) ? H132a C13a C14a H143a . . . . 152.8(3) ? O5a C17a C18a H181a . . . . -58.2(4) ? O5a C17a C18a H182a . . . . 174.3(3) ? O5a C17a C18a H183a . . . . 66.8(3) ? H171a C17a C18a H181a . . . . -165.7(3) ? H171a C17a C18a H182a . . . . 66.8(4) ? H171a C17a C18a H183a . . . . -40.6(3) ? H172a C17a C18a H181a . . . . 64.3(4) ? H172a C17a C18a H182a . . . . -63.2(3) ? H172a C17a C18a H183a . . . . -170.7(2) ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end