# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 207/351 data_CRYSTALS_cif _audit_creation_date 96-05-16 _audit_creation_method CRYSTALS # mm08 # 1. SUBMISSION DETAILS _publ_contact_author ; ? # Name and address of author for correspondence ; _publ_contact_author_phone ' ? ' _publ_contact_author_fax ' ? ' _publ_contact_author_email ' ? ' _publ_requested_journal 'Acta Crystallographica C' _publ_requested_coeditor_name ' ? ' _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica C. The figures have been sent by mail, and structure factor listings can be made available if requested. ; #============================================================================= # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? # Title of paper ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Other, Anthony N.' #<--'Last name, first name' ; ? # Address ; 'Else, S. O.' ; ? # Address ; #============================================================================== # 4. TEXT _publ_section_abstract ; ? #Text of the abstract ; _publ_section_comment ; ? #Text of the paper ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; # Add your own references - in alphabetic order Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435 Carruthers, J.R. and Watkin, D.J. (1979), (Chebychev Weighting) Acta Cryst, A35, 698-699 Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Walker, N., and Stuart, D. DIFABS. Acta Cryst, A39, 158-166 Watkin, D.J., Prout, C.K. Carruthers, R.J. & Betteridge, P. (1996) CRYSTALS Issue 10. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ? #Captions to figures ; _publ_section_acknowledgements ; ? ; #========================================================================== # Now, all the strucure specific goodies #========================================================================== _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)' _computing_data_reduction ; RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; # _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic ; # IUPAC name, in full ? ; _cell_length_a 9.122(1) _cell_angle_alpha 90.000 _cell_length_b 20.847(3) _cell_angle_beta 92.048 _cell_length_c 5.664 _cell_angle_gamma 90.000 _cell_volume 1076.41 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C20 H30 O8 N2 ' _chemical_formula_moiety ' C20 H30 O8 N2 ' _chemical_compound_source ; ? ; _chemical_formula_weight 426.47 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 0 _cell_formula_units_Z 0.00 _exptl_crystal_description ' box ' _exptl_crystal_colour ' none ' _exptl_crystal_size_min 0.00 _exptl_crystal_size_mid 0.00 _exptl_crystal_size_max 0.00 _exptl_crystal_density_diffrn 1.32 _exptl_crystal_density_meas ? _exptl_crystal_F_000 456.16 _exptl_absorpt_coefficient_mu 0.10 _exptl_absorpt_correction_type NONE _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number ? _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 295 _diffrn_reflns_number 11676 _reflns_number_total 1322 _diffrn_reflns_av_R_equivalents 0.02 _reflns_number_observed 1316 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 5 _reflns_limit_h_min -10 _reflns_limit_h_max 0 _reflns_limit_k_min -24 _reflns_limit_k_max 0 _reflns_limit_l_min -6 _reflns_limit_l_max 6 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.18 _refine_diff_density_max 0.18 _refine_ls_number_reflns 1316 _refine_ls_number_parameters 278 _refine_ls_R_factor_obs 0.0494 _refine_ls_wR_factor_obs 0.0493 _refine_ls_goodness_of_fit_obs 1.4324 _refine_ls_shift/esd_max 0.025696 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 # NOW ALL THE GOODIES TO BE ENTERED BY HAND _chemical_melting_point ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Enraf-nonius CAD4 ' _diffrn_measurement_method 2\q/\w _refine_ls_matrix_type full _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment ; H atoms placed geometrically after each cycle ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type O1 -0.1953(6) 0.1323(2) -0.8929(9) 0.0510 1.0000 Uani O2 0.0399(5) 0.2670(2) -0.7173(8) 0.0451 1.0000 Uani O3 0.1280(5) 0.1969(2) -0.4428(9) 0.0515 1.0000 Uani O4 -0.2000(6) 0.0392(2) -0.703(1) 0.0586 1.0000 Uani O21 0.4713(6) 0.0911(2) -0.4135(9) 0.0525 1.0000 Uani O22 0.2515(5) -0.0456(2) -0.2334(8) 0.0455 1.0000 Uani O23 0.1835(5) 0.0221(2) 0.0569(9) 0.0487 1.0000 Uani O24 0.5039(6) 0.1793(2) -0.200(1) 0.0565 1.0000 Uani C1 -0.1670(7) 0.0956(4) -0.704(1) 0.0484 1.0000 Uani C2 -0.0904(7) 0.1323(3) -0.504(1) 0.0424 1.0000 Uani C3 0.0467(7) 0.1592(3) -0.606(1) 0.0426 1.0000 Uani C4 -0.0032(7) 0.2065(3) -0.807(1) 0.0409 1.0000 Uani C5 -0.1688(8) 0.2007(3) -0.841(1) 0.0395 1.0000 Uani C6 -0.2575(7) 0.2170(3) -0.632(1) 0.0457 1.0000 Uani C7 -0.2801(9) 0.2871(4) -0.584(2) 0.0683 1.0000 Uani C8 0.1596(8) 0.2573(3) -0.552(1) 0.0445 1.0000 Uani C9 0.3027(8) 0.2537(4) -0.675(2) 0.0670 1.0000 Uani C10 0.157(1) 0.3082(4) -0.367(2) 0.0722 1.0000 Uani C21 0.4635(8) 0.1254(3) -0.209(1) 0.0483 1.0000 Uani C22 0.4064(7) 0.0845(3) -0.014(1) 0.0397 1.0000 Uani C23 0.2564(7) 0.0611(3) -0.108(1) 0.0419 1.0000 Uani C24 0.2843(8) 0.0172(3) -0.316(1) 0.0448 1.0000 Uani C25 0.4439(9) 0.0221(4) -0.380(1) 0.0524 1.0000 Uani C26 0.5513(8) 0.0014(4) -0.187(2) 0.0568 1.0000 Uani C27 0.575(1) -0.0710(4) -0.166(2) 0.0789 1.0000 Uani C28 0.1540(8) -0.0395(3) -0.048(1) 0.0503 1.0000 Uani C29 -0.0040(9) -0.0418(5) -0.143(2) 0.0767 1.0000 Uani C30 0.188(1) -0.0889(4) 0.137(2) 0.0792 1.0000 Uani N1 -0.1866(6) 0.1841(3) -0.429(1) 0.0408 1.0000 Uani N21 0.5001(7) 0.0290(3) 0.031(1) 0.0489 1.0000 Uani H21 -0.0697 0.1061 -0.3575 0.0453 1.0000 Uiso H31 0.1147 0.1239 -0.6528 0.0435 1.0000 Uiso H41 0.0433 0.2006 -0.9626 0.0430 1.0000 Uiso H51 -0.1998 0.2318 -0.9685 0.0450 1.0000 Uiso H61 -0.3583 0.1992 -0.6641 0.0497 1.0000 Uiso H71 -0.3402 0.2930 -0.4420 0.0723 1.0000 Uiso H72 -0.3316 0.3078 -0.7243 0.0723 1.0000 Uiso H73 -0.1824 0.3088 -0.5563 0.0723 1.0000 Uiso H91 0.3832 0.2468 -0.5566 0.0684 1.0000 Uiso H92 0.3174 0.2948 -0.7621 0.0684 1.0000 Uiso H93 0.2975 0.2173 -0.7903 0.0684 1.0000 Uiso H101 0.2415 0.3018 -0.2509 0.0726 1.0000 Uiso H102 0.1664 0.3515 -0.4424 0.0726 1.0000 Uiso H103 0.0632 0.3060 -0.2827 0.0726 1.0000 Uiso H221 0.4032 0.1080 0.1406 0.0408 1.0000 Uiso H231 0.1908 0.0994 -0.1357 0.0440 1.0000 Uiso H241 0.2219 0.0249 -0.4622 0.0431 1.0000 Uiso H251 0.4580 -0.0050 -0.5214 0.0546 1.0000 Uiso H261 0.6495 0.0195 -0.2216 0.0590 1.0000 Uiso H271 0.6487 -0.0797 -0.0335 0.0827 1.0000 Uiso H272 0.6146 -0.0874 -0.3170 0.0827 1.0000 Uiso H273 0.4811 -0.0926 -0.1333 0.0827 1.0000 Uiso H291 -0.0724 -0.0367 -0.0099 0.0824 1.0000 Uiso H292 -0.0227 -0.0828 -0.2259 0.0824 1.0000 Uiso H293 -0.0209 -0.0049 -0.2571 0.0824 1.0000 Uiso H301 0.1187 -0.0846 0.2700 0.0794 1.0000 Uiso H302 0.2909 -0.0835 0.2007 0.0794 1.0000 Uiso H303 0.1768 -0.1329 0.0662 0.0794 1.0000 Uiso H10 -0.266(6) 0.164(3) -0.34(1) 0.0500 1.0000 Uiso H210 0.573(6) 0.036(3) 0.15(1) 0.0500 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.081(4) 0.057(3) 0.030(3) -0.002(2) -0.010(2) -0.003(3) O2 0.049(3) 0.041(3) 0.047(3) 0.008(2) 0.000(2) -0.001(2) O3 0.052(3) 0.052(3) 0.063(4) 0.013(3) -0.016(3) -0.017(2) O4 0.069(4) 0.043(3) 0.077(4) -0.005(3) -0.013(3) -0.015(3) O21 0.088(4) 0.056(3) 0.040(3) 0.006(3) 0.022(3) -0.020(3) O22 0.060(3) 0.041(3) 0.040(3) -0.003(2) 0.008(2) -0.005(2) O23 0.063(3) 0.041(3) 0.055(3) -0.008(2) 0.020(2) -0.015(2) O24 0.068(4) 0.044(3) 0.068(4) 0.008(3) 0.009(3) -0.015(3) C1 0.042(4) 0.052(5) 0.059(6) -0.005(4) -0.002(4) -0.015(4) C2 0.045(4) 0.048(4) 0.043(5) 0.015(3) -0.011(3) -0.012(3) C3 0.045(4) 0.034(4) 0.052(5) 0.006(3) 0.003(3) 0.007(3) C4 0.050(4) 0.039(4) 0.037(4) 0.001(3) 0.009(3) 0.001(3) C5 0.063(5) 0.031(3) 0.035(4) 0.005(3) -0.013(3) -0.000(3) C6 0.040(4) 0.052(4) 0.049(5) -0.003(3) 0.004(3) -0.010(3) C7 0.058(5) 0.064(5) 0.094(8) -0.020(5) 0.005(5) 0.008(4) C8 0.048(4) 0.036(4) 0.059(5) 0.013(3) -0.001(4) -0.010(3) C9 0.050(5) 0.058(5) 0.116(8) 0.010(5) 0.018(5) -0.008(4) C10 0.082(7) 0.072(6) 0.068(7) -0.008(5) -0.007(5) -0.013(5) C21 0.050(5) 0.049(4) 0.046(5) 0.002(3) 0.003(3) -0.002(3) C22 0.057(5) 0.039(4) 0.031(4) 0.000(3) 0.005(3) -0.012(3) C23 0.042(4) 0.037(4) 0.049(5) -0.005(3) -0.005(3) 0.003(3) C24 0.051(4) 0.048(4) 0.041(5) 0.002(3) -0.014(4) -0.007(3) C25 0.081(6) 0.057(5) 0.042(5) -0.012(4) 0.026(4) -0.013(4) C26 0.053(5) 0.045(4) 0.086(7) -0.002(4) 0.023(5) -0.000(3) C27 0.063(6) 0.057(5) 0.17(1) 0.003(6) 0.020(7) 0.022(5) C28 0.054(5) 0.047(4) 0.053(5) -0.003(4) 0.009(4) -0.009(4) C29 0.055(5) 0.075(6) 0.118(9) -0.028(6) 0.002(5) -0.003(5) C30 0.111(8) 0.074(7) 0.069(7) 0.014(5) 0.015(6) -0.016(5) N1 0.039(3) 0.057(4) 0.033(4) -0.001(3) 0.006(3) -0.008(3) N21 0.051(4) 0.050(4) 0.050(4) 0.012(3) -0.008(3) -0.004(3) _refine_ls_extinction_coef 136.5(161) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C1 . 1.331(9) yes O1 . C5 . 1.474(8) yes O2 . C4 . 1.410(8) yes O2 . C8 . 1.428(8) yes O3 . C3 . 1.404(8) yes O3 . C8 . 1.437(8) yes O4 . C1 . 1.215(9) yes O21 . C21 . 1.366(8) yes O21 . C25 . 1.472(9) yes O22 . C24 . 1.425(8) yes O22 . C28 . 1.406(8) yes O23 . C23 . 1.421(8) yes O23 . C28 . 1.436(8) yes O24 . C21 . 1.183(8) yes C1 . C2 . 1.519(9) yes C2 . C3 . 1.507(9) yes C2 . N1 . 1.464(9) yes C2 . H21 . 1.003(6) no C3 . C4 . 1.561(9) yes C3 . H31 . 1.005(6) no C4 . C5 . 1.520(9) yes C4 . H41 . 0.999(7) no C5 . C6 . 1.50(1) yes C5 . H51 . 1.004(6) no C6 . C7 . 1.50(1) yes C6 . N1 . 1.470(9) yes C6 . H61 . 1.001(6) no C7 . H71 . 0.999(9) no C7 . H72 . 1.005(9) no C7 . H73 . 1.007(9) no C8 . C9 . 1.50(1) yes C8 . C10 . 1.49(1) yes C9 . H91 . 0.988(9) no C9 . H92 . 1.000(9) no C9 . H93 . 1.00(1) no C10 . H101 . 1.002(9) no C10 . H102 . 1.003(9) no C10 . H103 . 1.00(1) no C21 . C22 . 1.503(9) yes C22 . C23 . 1.530(9) yes C22 . N21 . 1.456(9) yes C22 . H221 . 1.005(7) no C23 . C24 . 1.521(9) yes C23 . H231 . 1.006(6) no C24 . C25 . 1.52(1) yes C24 . H241 . 1.001(7) no C25 . C26 . 1.51(1) yes C25 . H251 . 0.991(7) no C26 . C27 . 1.53(1) yes C26 . N21 . 1.45(1) yes C26 . H261 . 0.998(7) no C27 . H271 . 1.00(1) no C27 . H272 . 1.00(1) no C27 . H273 . 0.993(9) no C28 . C29 . 1.52(1) yes C28 . C30 . 1.49(1) yes C29 . H291 . 1.002(9) no C29 . H292 . 0.986(9) no C29 . H293 . 1.01(1) no C30 . H301 . 1.00(1) no C30 . H302 . 1.00(1) no C30 . H303 . 1.003(9) no N1 . H10 . 0.98(4) no N21 . H210 . 0.93(4) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . O1 . C5 . 111.7(5) no C4 . O2 . C8 . 107.9(5) no C3 . O3 . C8 . 108.5(5) no C21 . O21 . C25 . 112.9(5) no C24 . O22 . C28 . 107.9(5) no C23 . O23 . C28 . 108.9(5) no O1 . C1 . O4 . 121.3(7) no O1 . C1 . C2 . 112.5(6) no O4 . C1 . C2 . 126.1(7) no C1 . C2 . C3 . 105.4(6) no C1 . C2 . N1 . 108.9(5) no C3 . C2 . N1 . 110.6(5) no C1 . C2 . H21 . 114.4(6) no C3 . C2 . H21 . 112.7(6) no N1 . C2 . H21 . 105.0(6) no O3 . C3 . C2 . 112.4(6) no O3 . C3 . C4 . 105.1(5) no C2 . C3 . C4 . 106.9(5) no O3 . C3 . H31 . 105.5(6) no C2 . C3 . H31 . 110.9(6) no C4 . C3 . H31 . 115.9(6) no O2 . C4 . C3 . 103.4(5) no O2 . C4 . C5 . 112.4(5) no C3 . C4 . C5 . 107.8(5) no O2 . C4 . H41 . 107.7(5) no C3 . C4 . H41 . 116.4(6) no C5 . C4 . H41 . 109.2(6) no O1 . C5 . C4 . 105.0(5) no O1 . C5 . C6 . 106.7(5) no C4 . C5 . C6 . 116.3(5) no O1 . C5 . H51 . 116.4(6) no C4 . C5 . H51 . 107.0(6) no C6 . C5 . H51 . 105.9(6) no C5 . C6 . C7 . 116.4(6) no C5 . C6 . N1 . 106.2(6) no C7 . C6 . N1 . 111.9(6) no C5 . C6 . H61 . 106.9(6) no C7 . C6 . H61 . 105.2(7) no N1 . C6 . H61 . 110.2(6) no C6 . C7 . H71 . 110.3(8) no C6 . C7 . H72 . 109.9(7) no H71 . C7 . H72 . 109.2(8) no C6 . C7 . H73 . 109.9(7) no H71 . C7 . H73 . 109.0(8) no H72 . C7 . H73 . 108.5(9) no O2 . C8 . O3 . 104.2(5) no O2 . C8 . C9 . 111.0(7) no O3 . C8 . C9 . 110.3(6) no O2 . C8 . C10 . 109.4(6) no O3 . C8 . C10 . 108.3(6) no C9 . C8 . C10 . 113.3(7) no C8 . C9 . H91 . 109.2(8) no C8 . C9 . H92 . 108.6(7) no H91 . C9 . H92 . 110.5(8) no C8 . C9 . H93 . 108.6(7) no H91 . C9 . H93 . 110.4(8) no H92 . C9 . H93 . 109.4(9) no C8 . C10 . H101 . 109.7(8) no C8 . C10 . H102 . 109.8(8) no H101 . C10 . H102 . 109.1(8) no C8 . C10 . H103 . 109.6(7) no H101 . C10 . H103 . 109.3(9) no H102 . C10 . H103 . 109.2(9) no O21 . C21 . O24 . 120.6(7) no O21 . C21 . C22 . 110.8(6) no O24 . C21 . C22 . 128.5(7) no C21 . C22 . C23 . 104.7(6) no C21 . C22 . N21 . 111.3(6) no C23 . C22 . N21 . 108.7(5) no C21 . C22 . H221 . 112.7(6) no C23 . C22 . H221 . 113.9(6) no N21 . C22 . H221 . 105.6(6) no O23 . C23 . C22 . 112.8(6) no O23 . C23 . C24 . 105.0(5) no C22 . C23 . C24 . 106.8(5) no O23 . C23 . H231 . 105.4(6) no C22 . C23 . H231 . 108.8(6) no C24 . C23 . H231 . 118.1(6) no O22 . C24 . C23 . 104.8(5) no O22 . C24 . C25 . 110.8(6) no C23 . C24 . C25 . 109.5(5) no O22 . C24 . H241 . 107.4(6) no C23 . C24 . H241 . 116.0(6) no C25 . C24 . H241 . 108.2(7) no O21 . C25 . C24 . 105.4(6) no O21 . C25 . C26 . 105.3(6) no C24 . C25 . C26 . 114.2(6) no O21 . C25 . H251 . 115.3(7) no C24 . C25 . H251 . 108.0(7) no C26 . C25 . H251 . 108.9(7) no C25 . C26 . C27 . 115.3(8) no C25 . C26 . N21 . 106.5(6) no C27 . C26 . N21 . 112.0(8) no C25 . C26 . H261 . 108.2(8) no C27 . C26 . H261 . 105.2(7) no N21 . C26 . H261 . 109.6(7) no C26 . C27 . H271 . 109.1(9) no C26 . C27 . H272 . 109.0(9) no H271 . C27 . H272 . 109.2(8) no C26 . C27 . H273 . 109.8(7) no H271 . C27 . H273 . 109.9(10) no H272 . C27 . H273 . 109.9(10) no O22 . C28 . O23 . 106.0(5) no O22 . C28 . C29 . 110.5(6) no O23 . C28 . C29 . 109.6(6) no O22 . C28 . C30 . 109.9(7) no O23 . C28 . C30 . 107.2(7) no C29 . C28 . C30 . 113.3(7) no C28 . C29 . H291 . 109.7(8) no C28 . C29 . H292 . 109.9(8) no H291 . C29 . H292 . 110.4(9) no C28 . C29 . H293 . 108.8(8) no H291 . C29 . H293 . 108.3(8) no H292 . C29 . H293 . 109.6(9) no C28 . C30 . H301 . 110.3(9) no C28 . C30 . H302 . 110.1(7) no H301 . C30 . H302 . 108.9(10) no C28 . C30 . H303 . 109.7(9) no H301 . C30 . H303 . 108.8(8) no H302 . C30 . H303 . 109.0(10) no C2 . N1 . C6 . 111.6(5) no C2 . N1 . H10 . 107.1(40) no C6 . N1 . H10 . 106.2(40) no C22 . N21 . C26 . 111.7(6) no C22 . N21 . H210 . 113.3(44) no C26 . N21 . H210 . 114.7(43) no