#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011822.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_2011822 loop_ _publ_author_name 'Renaudet, Olivier' 'Dumy, Pascal' 'Philouze, Christian' _publ_section_title ;Methyl 2,3,6-tri-O-benzoyl-4-deoxy-4-methoxyamino-\a-D-glucopyranoside ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 309 _journal_page_last 310 _journal_paper_doi 10.1107/S0108270100019387 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C29 H29 N1 O9' _chemical_formula_sum 'C29 H29 N O9' _chemical_formula_weight 535.55 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 96.63(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.026(2) _cell_length_b 12.359(3) _cell_length_c 14.056(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293 _cell_measurement_theta_max 13.3 _cell_measurement_theta_min 10.2 _cell_volume 1384.9(6) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1992-1997)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .015 _diffrn_reflns_av_sigmaI/netI .050 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4363 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_full 30 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_theta_min 2.20 _diffrn_standards_decay_% 4.23 _diffrn_standards_interval_count 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .096 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_meas ? _exptl_crystal_description 'monoclinic prism' _exptl_crystal_F_000 564 _exptl_crystal_size_max .35 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .29 _refine_diff_density_max .16 _refine_diff_density_min -.20 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.896 _refine_ls_goodness_of_fit_ref 1.896 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 351 _refine_ls_number_reflns 3518 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .068 _refine_ls_R_factor_gt .068 _refine_ls_shift/su_max .022 _refine_ls_shift/su_mean .004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00008|Fo|^2^]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all .040 _refine_ls_wR_factor_ref .040 _reflns_number_gt 3518 _reflns_number_total 4225 _reflns_threshold_expression I>0.05\s(I) _cod_data_source_file sk1434.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1384.9(5) _cod_original_sg_symbol_H-M 'P 21' _cod_original_formula_sum 'C29 H29 N1 O9' _cod_database_code 2011822 _cod_database_fobs_code 2011822 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' 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_refinement_flags _atom_site_occupancy O1 .58140(10) .2268 .54634(9) .0658(4) Uani d ? . 1.000 O2 .3181(2) .16880(10) .41260(9) .0611(4) Uani d ? . 1.000 O3 .08500(10) .32430(10) .46179(8) .0557(3) Uani d ? . 1.000 O4 .2644(2) .50960(10) .60530(10) .0839(5) Uani d ? . 1.000 O5 .4243(2) .18940(10) .67208(9) .0659(4) Uani d ? . 1.000 O6 .2258(2) .25900(10) .81754(9) .0793(5) Uani d ? . 1.000 O7 .2091(2) .00410(10) .41920(10) .0867(5) Uani d ? . 1.000 O8 .2176(2) .4078(2) .34990(10) .0841(5) Uani d ? . 1.000 O9 .2720(3) .3301(2) .96200(10) .1271(7) Uani d ? . 1.000 N4 .1551(2) .4329(2) .64450(10) .0695(5) Uani d ? . 1.000 C1 .4522(3) .1654(2) .57710(10) .0629(6) Uani d ? . 1.000 C2 .2928(2) .1888(2) .51070(10) .0557(5) Uani d ? . 1.000 C3 .2428(2) .3051(2) .52020(10) .0524(5) Uani d ? . 1.000 C4 .2167(2) .3263(2) .62380(10) .0560(5) Uani d ? . 1.000 C5 .3794(2) .2999(2) .68700(10) .0610(6) Uani d ? . 1.000 C6 .3719(3) .3175(2) .79150(10) .0757(7) Uani d ? . 1.000 C7 .7427(3) .2016(2) .5953(2) .0921(8) Uani d ? . 1.000 C8 .2657(2) .0737(2) .37380(10) .0587(6) Uani d ? . 1.000 C9 .2868(2) .0672(2) .27160(10) .0585(5) Uani d ? . 1.000 C10 .3621(3) .1485(2) .22500(10) .0774(7) Uani d ? . 1.000 C11 .3851(3) .1371(2) .1300(2) .1010(9) Uani d ? . 1.000 C12 .3311(3) .0472(3) .0814(2) .1070(10) Uani d ? . 1.000 C13 .2542(3) -.0332(2) .1261(2) .0966(9) Uani d ? . 1.000 C14 .2326(3) -.0244(2) .2212(2) .0777(7) Uani d ? . 1.000 C15 .0904(2) .3769(2) .37790(10) .0601(6) Uani d ? . 1.000 C16 -.0787(2) .3888(2) .32380(10) .0581(5) Uani d ? . 1.000 C17 -.2247(2) .3869(2) .36650(10) .0639(6) Uani d ? . 1.000 C18 -.3773(3) .3985(2) .3117(2) .0797(7) Uani d ? . 1.000 C19 -.3855(3) .4098(3) .2156(2) .1110(10) Uani d ? . 1.000 C20 -.2420(4) .4085(4) .1723(2) .1460(10) Uani d ? . 1.000 C21 -.0898(3) .4006(3) .2265(2) .1120(10) Uani d ? . 1.000 C22 .2431(3) .6103(2) .6494(2) .1023(9) Uani d ? . 1.000 C23 .1875(3) .2736(2) .9056(2) .0825(8) Uani d ? . 1.000 C24 .0341(3) .2145(2) .9234(2) .0852(8) Uani d ? . 1.000 C25 -.0146(4) .2180(3) 1.0146(2) .1340(10) Uani d ? . 1.000 C26 -.1551(4) .1584(4) 1.0330(2) .1560(10) Uani d ? . 1.000 C27 -.2445(4) .1023(4) .9636(3) .1590(10) Uani d ? . 1.000 C28 -.1994(4) .1008(4) .8735(3) .1600(10) Uani d ? . 1.000 C29 -.0588(4) .1556(3) .8544(2) .1170(10) Uani d ? . 1.000 H1 .4757 .0817 .5807 .076 Uiso c ? . 1.000 H2 .1931 .1395 .5280 .067 Uiso c ? . 1.000 H3 .3239 .3557 .4990 .063 Uiso c ? . 1.000 H4 .1294 .2687 .6433 .067 Uiso c ? . 1.000 H5 .4737 .3507 .6684 .075 Uiso c ? . 1.000 H6 .4761 .2774 .8276 .094 Uiso c ? . 1.000 H7 .3454 .3972 .8044 .094 Uiso c ? . 1.000 H8 .7486 .2259 .6600 .111 Uiso c ? . 1.000 H9 .7603 .1254 .5954 .111 Uiso c ? . 1.000 H10 .8288 .2360 .5647 .111 Uiso c ? . 1.000 H11 .3969 .2129 .2587 .092 Uiso c ? . 1.000 H12 .4387 .1934 .0980 .121 Uiso c ? . 1.000 H13 .3455 .0398 .0154 .126 Uiso c ? . 1.000 H14 .2136 -.0962 .0914 .114 Uiso c ? . 1.000 H15 .1786 -.0817 .2532 .092 Uiso c ? . 1.000 H16 -.2182 .3771 .4342 .076 Uiso c ? . 1.000 H17 -.4779 .3979 .3419 .093 Uiso c ? . 1.000 H18 -.4903 .4196 .1778 .131 Uiso c ? . 1.000 H19 -.2442 .4158 .1040 .179 Uiso c ? . 1.000 H20 .0127 .4042 .1976 .132 Uiso c ? . 1.000 H21 .0552 .4392 .6074 .084 Uiso c ? . 1.000 H22 .2562 .6016 .7177 .122 Uiso c ? . 1.000 H23 .3200 .6613 .6314 .122 Uiso c ? . 1.000 H24 .1290 .6372 .6311 .122 Uiso c ? . 1.000 H25 .0492 .2634 1.0630 .158 Uiso c ? . 1.000 H26 -.1833 .1623 1.0979 .190 Uiso c ? . 1.000 H27 -.3395 .0654 .9797 .189 Uiso c ? . 1.000 H28 -.2594 .0575 .8260 .190 Uiso c ? . 1.000 H29 -.0208 .1535 .7927 .139 Uiso c ? . 1.000 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 O1 .0539(7) .0685(9) .0760(8) .0034(7) .0113(6) .0104(7) O2 .0713(8) .0544(8) .0601(7) -.0096(7) .0177(6) -.0067(6) O3 .0473(6) .0663(8) .0545(7) -.0050(6) .0096(5) .0073(7) O4 .0990(10) .0622(9) .0950(10) .0017(9) .0331(8) -.0067(8) O5 .0741(8) .0618(8) .0616(7) -.0012(7) .0065(6) .0104(7) O6 .0895(9) .0930(10) .0578(7) -.0114(9) .0181(7) -.0032(8) O7 .1180(10) .0729(9) .0685(9) -.0392(9) .0081(8) .0021(8) O8 .0592(8) .1080(10) .0881(9) -.0051(8) .0239(7) .0355(9) O9 .167(2) .148(2) .0700(10) -.026(2) .0270(10) -.0180(10) N4 .0620(10) .0720(10) .0770(10) .0025(9) .0186(8) -.0020(10) C1 .0730(10) .0530(10) .0650(10) .0040(10) .0130(10) .0040(10) C2 .0580(10) .0530(10) .0570(10) -.0077(9) .0121(8) -.0004(9) C3 .0465(9) .0560(10) .0550(10) -.0027(9) .0073(8) .0008(9) C4 .0530(10) .0590(10) .0580(10) -.0030(10) .0134(8) .0000(10) C5 .0610(10) .0610(10) .0600(10) -.0030(10) .0072(9) .0020(10) C6 .0790(10) .088(2) .0600(10) -.0090(10) .0060(10) -.0010(10) C7 .0640(10) .105(2) .105(2) .0160(10) .0010(10) .011(2) C8 .0510(10) .0540(10) .0690(10) -.0050(10) -.0025(9) -.0010(10) C9 .0530(10) .0620(10) .0590(10) .0010(10) .0000(9) -.0040(10) C10 .0840(10) .086(2) .0630(10) -.0190(10) .0100(10) -.0070(10) C11 .123(2) .112(2) .0710(10) -.027(2) .0220(10) .0010(10) C12 .113(2) .144(3) .0660(10) -.018(2) .0160(10) -.023(2) C13 .108(2) .103(2) .0770(10) -.018(2) .0090(10) -.0310(10) C14 .0810(10) .074(2) .0770(10) -.0100(10) .0060(10) -.0110(10) C15 .0610(10) .0590(10) .0620(10) .0030(10) .0168(9) .0070(10) C16 .0600(10) .0560(10) .0600(10) .0050(10) .0110(8) .0090(10) C17 .0600(10) .0620(10) .0710(10) .0000(10) .0114(9) -.0120(10) C18 .0570(10) .0700(10) .112(2) .0060(10) .0050(10) -.0130(10) C19 .091(2) .114(2) .118(2) .026(2) -.026(2) .019(2) C20 .120(2) .229(4) .085(2) .022(3) -.010(2) .066(2) C21 .085(2) .176(3) .0760(10) .022(2) .0110(10) .050(2) C22 .105(2) .069(2) .133(2) -.004(2) .016(2) -.023(2) C23 .105(2) .088(2) .0550(10) .0120(10) .0130(10) .0040(10) C24 .101(2) .088(2) .0720(10) .0260(10) .0300(10) .0210(10) C25 .133(2) .184(3) .094(2) .012(2) .0570(10) .010(2) C26 .139(2) .232(5) .111(2) .018(3) .070(2) .032(3) C27 .149(2) .178(4) .167(3) -.007(3) .086(2) .026(3) C28 .147(2) .184(4) .163(3) -.053(3) .076(2) -.003(3) C29 .123(2) .133(3) .104(2) -.020(2) .045(2) .003(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .002 .002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N .004 .003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O .008 .006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H .000 .000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 0 0 -4 0 0 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 N4 O4 C22 107.6(2) yes C1 O5 C5 114.10(10) yes C6 O6 C23 116.6(2) yes O4 N4 C4 106.50(10) yes O1 C1 O5 112.6(2) yes O1 C1 C2 108.10(10) yes O5 C1 C2 109.1(2) yes O2 C2 C1 110.70(10) yes O2 C2 C3 108.60(10) yes C1 C2 C3 109.9(2) yes O3 C3 C2 109.30(10) yes O3 C3 C4 107.90(10) yes C2 C3 C4 108.6(2) yes N4 C4 C3 116.0(2) yes N4 C4 C5 111.5(2) yes C3 C4 C5 108.50(10) yes O5 C5 C4 109.4(2) yes O5 C5 C6 108.8(2) yes C4 C5 C6 114.3(2) yes O6 C6 C5 107.4(2) yes C1 O1 C7 113.4(2) no C2 O2 C8 117.80(10) no C3 O3 C15 117.40(10) no O4 N4 H21 105.1 no C4 N4 H21 105.2 no O1 C1 H1 114.5 no O5 C1 H1 102.0 no C2 C1 H1 110.5 no O2 C2 H2 108.4 no C1 C2 H2 110.8 no C3 C2 H2 108.3 no O3 C3 H3 107.1 no C2 C3 H3 113.1 no C4 C3 H3 110.7 no N4 C4 H4 108.0 no C3 C4 H4 107.5 no C5 C4 H4 104.6 no O5 C5 H5 109.6 no C4 C5 H5 108.8 no C6 C5 H5 105.8 no O6 C6 H6 105.3 no O6 C6 H7 104.0 no C5 C6 H6 106.6 no C5 C6 H7 110.2 no H6 C6 H7 122.4 no O1 C7 H8 109.4 no O1 C7 H9 110.0 no O1 C7 H10 110.4 no H8 C7 H9 108.7 no H8 C7 H10 109.4 no H9 C7 H10 108.9 no O2 C8 O7 122.3(2) no O2 C8 C9 112.3(2) no O7 C8 C9 125.4(2) no C8 C9 C10 122.1(2) no C8 C9 C14 118.9(2) no C10 C9 C14 119.0(2) no C9 C10 C11 120.2(2) no C9 C10 H11 119.5 no C11 C10 H11 120.3 no C10 C11 C12 120.2(2) no C10 C11 H12 120.0 no C12 C11 H12 119.8 no C11 C12 C13 120.3(2) no C11 C12 H13 120.2 no C13 C12 H13 119.5 no C12 C13 C14 120.5(2) no C12 C13 H14 120.3 no C14 C13 H14 119.2 no C9 C14 C13 119.8(2) no C9 C14 H15 119.5 no C13 C14 H15 120.7 no O3 C15 O8 123.7(2) no O3 C15 C16 112.0(2) no O8 C15 C16 124.3(2) no C15 C16 C17 123.3(2) no C15 C16 C21 118.2(2) no C17 C16 C21 118.5(2) no C16 C17 C18 120.1(2) no C16 C17 H16 119.1 no C18 C17 H16 120.9 no C17 C18 C19 120.5(2) no C17 C18 H17 119.6 no C19 C18 H17 119.9 no C18 C19 C20 119.9(2) no C18 C19 H18 120.7 no C20 C19 H18 119.4 no C19 C20 C21 120.0(2) no C19 C20 H19 121.6 no C21 C20 H19 118.4 no C16 C21 C20 121.1(2) no C16 C21 H20 117.9 no C20 C21 H20 121.0 no O4 C22 H22 109.7 no O4 C22 H23 111.0 no O4 C22 H24 109.9 no H22 C22 H23 110.2 no H22 C22 H24 106.9 no H23 C22 H24 108.9 no O6 C23 O9 121.4(2) no O6 C23 C24 112.4(2) no O9 C23 C24 126.2(2) no C23 C24 C25 118.2(2) no C23 C24 C29 122.7(2) no C25 C24 C29 119.1(3) no C24 C25 C26 118.4(3) no C24 C25 H25 118.8 no C26 C25 H25 122.8 no C25 C26 C27 121.0(3) no C25 C26 H26 115.5 no C27 C26 H26 123.4 no C26 C27 C28 120.7(4) no C26 C27 H27 117.3 no C28 C27 H27 122.0 no C27 C28 C29 119.4(4) no C27 C28 H28 119.9 no C29 C28 H28 120.4 no C24 C29 C28 121.3(3) no C24 C29 H29 117.2 no C28 C29 H29 121.5 no 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 O1 C1 . . 1.393(2) yes O2 C2 . . 1.438(2) yes O3 C3 . . 1.447(2) yes O4 N4 . . 1.443(2) yes O5 C1 . . 1.411(2) yes O5 C5 . . 1.433(2) yes O6 C6 . . 1.459(3) yes C1 C2 . . 1.521(3) yes N4 C4 . . 1.449(3) yes C2 C3 . . 1.503(3) yes C3 C4 . . 1.517(2) yes C4 C5 . . 1.528(3) yes C5 C6 . . 1.493(3) yes O1 C7 . . 1.429(2) no O2 C8 . . 1.343(2) no O3 C15 . . 1.352(2) no O4 C22 . . 1.410(3) no O6 C23 . . 1.321(2) no O7 C8 . . 1.192(2) no O8 C15 . . 1.198(2) no O9 C23 . . 1.206(3) no N4 H21 . . .91 no C1 H1 . . 1.05 no C2 H2 . . 1.06 no C3 H3 . . .97 no C4 H4 . . 1.06 no C5 H5 . . 1.04 no C6 H6 . . 1.05 no C6 H7 . . 1.03 no C7 H8 . . .95 no C7 H9 . . .95 no C7 H10 . . .95 no C8 C9 . . 1.468(2) no C9 C10 . . 1.377(3) no C9 C14 . . 1.379(3) no C10 C11 . . 1.376(3) no C10 H11 . . .95 no C11 C12 . . 1.349(4) no C11 H12 . . .96 no C12 C13 . . 1.361(4) no C12 H13 . . .95 no C13 C14 . . 1.372(3) no C13 H14 . . .96 no C14 H15 . . .97 no C15 C16 . . 1.485(2) no C16 C17 . . 1.377(3) no C16 C21 . . 1.368(3) no C17 C18 . . 1.377(3) no C17 H16 . . .95 no C18 C19 . . 1.353(3) no C18 H17 . . .95 no C19 C20 . . 1.363(4) no C19 H18 . . .95 no C20 C21 . . 1.366(4) no C20 H19 . . .96 no C21 H20 . . .96 no C22 H22 . . .96 no C22 H23 . . .94 no C22 H24 . . .98 no C23 C24 . . 1.477(3) no C24 C25 . . 1.382(3) no C24 C29 . . 1.364(4) no C25 C26 . . 1.397(5) no C25 H25 . . .98 no C26 C27 . . 1.335(5) no C26 H26 . . .97 no C27 C28 . . 1.357(4) no C27 H27 . . .94 no C28 C29 . . 1.369(4) no C28 H28 . . .94 no C29 H29 . . .95 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 N4 H21 O3 . .91 2.53 2.895(2) 104.9 N4 H21 O7 2_556 .91 2.26 3.085(2) 151.2 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 _geom_torsion_publ_flag O1 C1 O5 C5 60.0(2) no O1 C1 C2 O2 55.3(2) no O1 C1 C2 C3 -64.6(2) no O2 C2 C1 O5 178.00(10) no O2 C2 C3 O3 62.7(2) no O2 C2 C3 C4 -179.80(10) no O2 C8 C9 C10 3.8(3) no O2 C8 C9 C14 -177.6(2) no O3 C3 C2 C1 -176.10(10) no O3 C3 C4 N4 -57.0(2) no O3 C3 C4 C5 176.6(2) no O3 C15 C16 C17 23.9(3) no O3 C15 C16 C21 -155.1(2) no O4 N4 C4 C3 -51.6(2) no O4 N4 C4 C5 73.2(2) no O5 C1 O1 C7 67.1(2) no O5 C1 C2 C3 58.1(2) no O5 C5 C4 N4 173.10(10) no O5 C5 C4 C3 -57.9(2) no O5 C5 C6 O6 -70.1(2) no O6 C6 C5 C4 52.5(2) no O6 C23 C24 C25 176.4(2) no O6 C23 C24 C29 -2.3(3) no O7 C8 O2 C2 -4.5(3) no O7 C8 C9 C10 -176.2(2) no O7 C8 C9 C14 2.4(3) no O8 C15 O3 C3 .2(3) no O8 C15 C16 C17 -157.8(2) no O8 C15 C16 C21 23.1(4) no O9 C23 O6 C6 -1.9(3) no O9 C23 C24 C25 -4.0(4) no O9 C23 C24 C29 177.2(3) no N4 C4 C3 C2 -175.4(2) no N4 C4 C5 C6 50.9(2) no C1 O5 C5 C4 60.6(2) no C1 O5 C5 C6 -173.9(2) no C1 C2 O2 C8 98.3(2) no C1 C2 C3 C4 -58.6(2) no C2 O2 C8 C9 175.50(10) no C2 C1 O1 C7 -172.4(2) no C2 C1 O5 C5 -59.9(2) no C2 C3 O3 C15 -103.4(2) no C2 C3 C4 C5 58.2(2) no C3 O3 C15 C16 178.5(2) no C3 C2 O2 C8 -140.9(2) no C3 C4 C5 C6 179.8(2) no C4 N4 O4 C22 -161.6(2) no C4 C3 O3 C15 138.6(2) no C5 C6 O6 C23 -173.3(2) no C6 O6 C23 C24 177.7(2) no C8 C9 C10 C11 177.5(2) no C8 C9 C14 C13 -178.7(2) no C9 C10 C11 C12 1.3(4) no C9 C14 C13 C12 1.0(4) no C10 C9 C14 C13 .0(3) no C10 C11 C12 C13 -.3(5) no C11 C10 C9 C14 -1.1(3) no C11 C12 C13 C14 -.8(4) no C15 C16 C17 C18 179.9(2) no C15 C16 C21 C20 177.9(3) no C16 C17 C18 C19 1.3(4) no C16 C21 C20 C19 3.1(6) no C17 C16 C21 C20 -1.2(5) no C17 C18 C19 C20 .7(5) no C18 C17 C16 C21 -1.0(4) no C18 C19 C20 C21 -2.9(6) no C23 C24 C25 C26 -177.1(3) no C23 C24 C29 C28 179.3(3) no C24 C25 C26 C27 -2.4(6) no C24 C29 C28 C27 -2.2(6) no C25 C24 C29 C28 .6(5) no C25 C26 C27 C28 .9(7) no C26 C25 C24 C29 1.6(5) no C26 C27 C28 C29 1.4(7) no