#------------------------------------------------------------------------------ #$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $ #$Revision: 340 $ #$URL: svn://www.crystallography.net/cod/cif/2/2101612.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_2101612 loop_ _publ_author_name 'Koji\'c-Prodi\'c, Biserka' 'Kiralj, Rudolf' '\ routine' _computing_data_collection 'EXPRESS-CAD4 (Enraf Nonius 1992) software' _computing_data_reduction 'SDP (Frenz, 1982)' _computing_molecular_graphics ; PLATON93 (Spek, 1982, 1990) & ORTEP (Johnson, 1965), PLUTON93 (Spek 1991) ; _computing_publication_material 'PLATON93 (Spek 1982, 1990)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1985, 1990)' _diffrn_ambient_temperature 295(3) _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focused sealed tube' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0167 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 7501 _diffrn_reflns_reduction_process ; ? ; _diffrn_reflns_theta_max 74 _diffrn_reflns_theta_min 3 _diffrn_standards_decay_% 1.7 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.20 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.455 _exptl_crystal_description plate _exptl_crystal_F_000 756 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.41 _refine_diff_density_min -0.30 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.73 _refine_ls_hydrogen_treatment 'refall, except H10, H20, H23, H25, H30, H40, H70, H80, H90, H100 refU' _refine_ls_matrix_type full _refine_ls_number_parameters 565 _refine_ls_number_reflns 3346 _refine_ls_R_factor_obs 0.04 _refine_ls_shift/esd_max <0.05 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1.6721/[\s^2^(F~o~) + 0.00032(F~o~^2^)]' _refine_ls_wR_factor_obs 0.04 _reflns_number_observed 3346 _reflns_number_total 4502 _reflns_observed_criterion >3sigma(F) _[local]_cod_data_source_file na0076.cif loop_ _symmetry_equiv_pos_as_xyz X,Y,Z -X,-Y,-Z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.008 0.006 'International Tables Vol IV Table 2.3.1' N 0.004 0.003 'International Tables Vol IV Table 2.3.1' K ? ? ? H 0.000 0.000 'International Tables Vol IV Table 2.3.1' C 0.002 0.002 'International Tables Vol IV Table 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_thermal_displace_type K 0.66454(7) 0.77173(6) 0.22013(4) 0.0450(2) Uani O 0.9146(3) 0.59932(19) 0.17869(14) 0.0589(8) Uani O1 0.3504(2) 0.76831(18) 0.23060(13) 0.0486(8) Uani O4 0.5631(2) 0.60850(17) 0.33743(13) 0.0438(8) Uani O10 0.9041(2) 0.86239(18) 0.27659(13) 0.0451(8) Uani O13 0.6814(3) 1.02261(18) 0.17321(12) 0.0498(8) Uani O16 0.4331(2) 0.95000(19) 0.12039(13) 0.0510(8) Uani O221 0.8193(3) 0.7837(2) 0.05955(16) 0.0786(10) Uani O222 0.9951(4) 0.8361(3) -0.0117(2) 0.1098(15) Uani O241 1.3842(3) 0.5354(3) -0.1158(2) 0.1143(14) Uani O242 1.4466(4) 0.3639(3) -0.0449(2) 0.1165(16) Uani O261 1.1055(3) 0.4201(3) 0.28120(18) 0.0859(11) Uani O262 1.1452(4) 0.2773(3) 0.2042(2) 0.1313(18) Uani N7 0.8110(3) 0.6902(2) 0.40887(14) 0.0360(8) Uani N22 0.9452(3) 0.7616(3) 0.03091(18) 0.0576(11) Uani N24 1.3682(4) 0.4645(4) -0.0558(2) 0.0789(14) Uani N26 1.1265(3) 0.3811(3) 0.2124(2) 0.0704(14) Uani N50 0.5743(3) 0.7204(2) 0.58737(15) 0.0420(9) Uani C2 0.3433(4) 0.6496(3) 0.2533(2) 0.0512(14) Uani C3 0.4078(4) 0.6092(3) 0.3401(2) 0.0478(12) Uani C5 0.6373(4) 0.5560(3) 0.4149(2) 0.0468(14) Uani C6 0.7960(4) 0.5690(3) 0.4109(2) 0.0469(12) Uani C7 0.7792(4) 0.7338(3) 0.4931(2) 0.0434(11) Uani C8 0.9643(4) 0.6940(3) 0.3817(2) 0.0459(11) Uani C9 0.9829(4) 0.8160(3) 0.3542(2) 0.0478(12) Uani C10 0.1593(4) 0.8149(3) 0.5739(2) 0.0505(12) Uani C11 0.9013(5) 0.9839(3) 0.2563(2) 0.0518(14) Uani C12 0.8346(4) 1.0285(3) 0.1711(2) 0.0539(14) Uani C14 0.6076(5) 1.0701(4) 0.0954(2) 0.0576(14) Uani C15 0.4461(5) 1.0692(3) 0.1052(3) 0.0575(14) Uani C17 0.2817(4) 0.9446(3) 0.1365(2) 0.0541(14) Uani C18 0.2749(4) 0.8188(3) 0.1526(2) 0.0538(14) Uani C20 0.1216(5) 0.7557(3) 0.6477(2) 0.0613(16) Uani C21 1.0182(3) 0.5728(3) 0.12696(19) 0.0404(11) Uani C22 1.0425(3) 0.6446(3) 0.04981(19) 0.0409(10) Uani C23 1.1556(4) 0.6113(3) -0.0077(2) 0.0487(11) Uani C24 1.2521(3) 0.5014(3) 0.0058(2) 0.0496(12) Uani C25 1.2404(3) 0.4257(3) 0.0777(2) 0.0508(12) Uani C26 1.1312(3) 0.4619(3) 0.13591(19) 0.0431(11) Uani C30 0.2334(5) 0.6938(3) 0.7049(2) 0.0608(14) Uani C40 0.3822(4) 0.6879(3) 0.6861(2) 0.0506(13) Uani C40A 0.4220(4) 0.7432(3) 0.60818(19) 0.0414(11) Uani C60 0.6144(3) 0.7705(3) 0.51535(19) 0.0361(10) Uani C60A 0.5108(3) 0.8579(2) 0.45982(18) 0.0346(10) Uani C70 0.5597(3) 0.9253(3) 0.39107(18) 0.0409(11) Uani C80 0.4585(4) 1.0117(3) 0.34246(18) 0.0432(11) Uani C90 0.3049(4) 1.0333(3) 0.3603(2) 0.0473(11) Uani C100 0.2551(4) 0.9673(3) 0.42736(19) 0.0439(11) Uani C10A0 0.3556(3) 0.8794(2) 0.47895(18) 0.0336(10) Uani C10B0 0.3102(3) 0.8130(3) 0.55319(19) 0.0397(11) Uani H10 0.0717(4) 0.8642(3) 0.5305(2) 0.078(11) Uiso H20 0.0055(5) 0.7570(3) 0.6616(2) 0.093(13) Uiso H21 0.356(3) 0.665(3) 0.3839(19) 0.056(9) Uiso H22 0.389(4) 0.532(3) 0.3574(19) 0.059(10) Uiso H23 1.1686(4) 0.6709(3) -0.0631(2) 0.075(11) Uiso H25 1.3164(3) 0.3395(3) 0.0877(2) 0.087(12) Uiso H30 0.2034(5) 0.6502(3) 0.7644(2) 0.067(10) Uiso H31 0.400(3) 0.598(2) 0.2113(17) 0.041(8) Uiso H32 0.242(4) 0.646(3) 0.2541(18) 0.052(10) Uiso H40 0.4684(4) 0.6409(3) 0.7310(2) 0.052(9) Uiso H51 0.171(4) 0.811(3) 0.159(2) 0.064(11) Uiso H52 0.326(3) 0.775(3) 0.1048(19) 0.051(9) Uiso H61 0.246(4) 0.987(3) 0.189(2) 0.066(10) Uiso H62 0.216(4) 0.985(3) 0.084(2) 0.063(10) Uiso H70 0.6781(3) 0.9091(3) 0.37626(18) 0.057(9) Uiso H80 0.4980(4) 1.0634(3) 0.28996(18) 0.063(10) Uiso H81 0.398(4) 1.116(3) 0.155(2) 0.057(9) Uiso H82 0.395(4) 1.103(3) 0.054(2) 0.063(10) Uiso H90 0.2259(4) 1.1013(3) 0.3218(2) 0.060(9) Uiso H91 0.619(4) 1.152(3) 0.082(2) 0.066(11) Uiso H92 0.660(4) 1.023(3) 0.048(2) 0.074(11) Uiso H100 0.1362(4) 0.9833(3) 0.44067(19) 0.067(10) Uiso H111 0.887(3) 0.980(3) 0.126(2) 0.058(10) Uiso H112 0.840(4) 1.114(4) 0.155(2) 0.094(13) Uiso H121 0.842(3) 1.030(3) 0.3001(19) 0.051(9) Uiso H122 1.004(4) 0.995(3) 0.259(2) 0.082(12) Uiso H141 0.939(3) 0.874(3) 0.3980(18) 0.047(9) Uiso H142 1.090(4) 0.813(2) 0.3457(18) 0.047(9) Uiso H151 1.043(3) 0.656(2) 0.4252(18) 0.043(8) Uiso H152 0.993(3) 0.649(3) 0.3359(19) 0.051(10) Uiso H161 0.828(3) 0.678(3) 0.5389(19) 0.050(9) Uiso H162 0.816(4) 0.807(3) 0.490(2) 0.064(11) Uiso H171 0.850(3) 0.517(2) 0.4642(18) 0.047(8) Uiso H172 0.840(3) 0.538(2) 0.3602(18) 0.044(9) Uiso H181 0.582(3) 0.591(2) 0.4644(18) 0.039(8) Uiso H182 0.639(3) 0.478(3) 0.4235(18) 0.049(9) 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.0364(4) 0.0440(4) 0.0522(4) -0.0079(3) 0.0056(3) -0.0016(3) O 0.0497(14) 0.0586(15) 0.0555(14) 0.0062(11) 0.0195(12) -0.0001(12) O4 0.0376(13) 0.0482(13) 0.0461(13) -0.0148(10) 0.0051(10) 0.0014(10) O1 0.0468(14) 0.0517(14) 0.0495(13) -0.0155(11) -0.0080(11) -0.0053(11) O16 0.0430(14) 0.0503(14) 0.0525(14) -0.0006(11) 0.0025(11) 0.0001(11) O13 0.0528(15) 0.0543(14) 0.0401(13) -0.0140(11) 0.0067(11) 0.0041(11) O10 0.0462(13) 0.0452(13) 0.0483(13) -0.0191(10) 0.0024(11) -0.0064(11) O221 0.0630(18) 0.0706(18) 0.0766(18) 0.0234(14) 0.0136(15) 0.0075(14) O222 0.110(3) 0.0669(19) 0.123(3) 0.0064(18) 0.034(2) 0.0424(19) O241 0.097(2) 0.147(3) 0.0704(19) 0.008(2) 0.0463(18) 0.012(2) O242 0.091(2) 0.105(3) 0.121(3) 0.031(2) 0.055(2) -0.012(2) O261 0.089(2) 0.092(2) 0.0623(18) -0.0070(17) 0.0091(16) 0.0157(16) O262 0.172(4) 0.0404(17) 0.155(3) 0.0033(19) 0.089(3) 0.0118(18) N50 0.0438(16) 0.0388(15) 0.0425(16) -0.0079(12) 0.0045(13) -0.0068(12) N7 0.0291(14) 0.0377(14) 0.0410(15) -0.0071(11) 0.0031(11) -0.0071(11) N22 0.059(2) 0.0536(19) 0.0492(18) 0.0023(16) 0.0016(16) 0.0045(15) N24 0.060(2) 0.101(3) 0.064(2) 0.002(2) 0.0247(19) -0.014(2) N26 0.059(2) 0.050(2) 0.086(3) 0.0048(16) 0.0290(19) 0.0132(19) C3 0.042(2) 0.048(2) 0.058(2) -0.0189(17) 0.0127(18) -0.0104(19) C2 0.039(2) 0.055(2) 0.066(3) -0.0185(18) 0.0090(19) -0.020(2) C18 0.039(2) 0.074(3) 0.047(2) -0.0078(19) -0.0049(18) -0.013(2) C17 0.042(2) 0.066(3) 0.044(2) 0.0044(18) -0.0024(18) -0.0014(19) C15 0.067(3) 0.050(2) 0.045(2) 0.002(2) -0.011(2) 0.0055(19) C14 0.073(3) 0.047(2) 0.048(2) -0.012(2) 0.002(2) 0.0087(19) C10 0.044(2) 0.054(2) 0.057(2) -0.0166(17) 0.0119(18) -0.0138(18) C12 0.060(3) 0.050(2) 0.055(2) -0.0232(19) 0.017(2) -0.0020(19) C11 0.052(2) 0.051(2) 0.060(3) -0.0275(19) 0.009(2) -0.0069(19) C9 0.033(2) 0.064(2) 0.050(2) -0.0174(18) 0.0006(17) -0.0095(19) C8 0.0321(19) 0.054(2) 0.047(2) -0.0017(16) -0.0003(17) -0.0058(18) C7 0.038(2) 0.053(2) 0.0378(19) -0.0085(17) -0.0044(16) -0.0041(17) C6 0.050(2) 0.037(2) 0.050(2) -0.0057(16) -0.0037(19) 0.0006(17) C5 0.066(3) 0.034(2) 0.043(2) -0.0197(18) 0.0053(19) -0.0002(17) C20 0.060(3) 0.061(2) 0.068(3) -0.023(2) 0.023(2) -0.016(2) C21 0.0366(18) 0.0401(18) 0.0432(19) -0.0069(15) 0.0026(15) -0.0057(15) C22 0.0390(18) 0.0365(18) 0.0425(18) -0.0007(14) -0.0026(15) -0.0028(15) C23 0.045(2) 0.059(2) 0.0412(19) -0.0115(17) 0.0023(16) -0.0046(17) C24 0.039(2) 0.060(2) 0.046(2) -0.0039(17) 0.0143(16) -0.0116(17) C25 0.042(2) 0.045(2) 0.062(2) -0.0036(16) 0.0092(17) -0.0100(18) C26 0.0396(18) 0.0358(17) 0.050(2) -0.0059(14) 0.0091(16) 0.0017(15) C30 0.075(3) 0.054(2) 0.058(2) -0.026(2) 0.029(2) -0.0108(19) C40 0.068(3) 0.0423(19) 0.0405(19) -0.0140(17) 0.0140(18) -0.0034(16) C60 0.0360(18) 0.0349(17) 0.0392(18) -0.0089(14) -0.0002(14) -0.0111(14) C70 0.044(2) 0.0408(18) 0.0405(18) -0.0130(15) 0.0068(15) -0.0117(15) C80 0.057(2) 0.0354(18) 0.0358(18) -0.0081(16) 0.0054(16) -0.0060(14) C90 0.056(2) 0.0416(19) 0.0402(19) -0.0030(17) -0.0042(17) -0.0062(16) C100 0.041(2) 0.0436(19) 0.047(2) -0.0053(15) -0.0039(16) -0.0142(16) C10A0 0.0342(17) 0.0331(16) 0.0366(17) -0.0098(13) 0.0021(14) -0.0144(14) C10B0 0.043(2) 0.0368(17) 0.0417(18) -0.0108(15) 0.0060(15) -0.0137(15) C40A 0.049(2) 0.0336(17) 0.0438(19) -0.0114(15) 0.0101(16) -0.0131(15) C60A 0.0366(18) 0.0331(16) 0.0364(17) -0.0094(14) 0.0018(14) -0.0121(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag K O 2.786(3) yes K O4 2.822(2) yes K O1 2.896(2) yes K O16 2.943(2) yes K O13 3.005(2) yes K O10 2.877(2) yes K O221 2.878(3) yes O C21 1.240(4) yes O4 C3 1.425(4) yes O4 C5 1.419(4) yes O1 C2 1.421(4) yes O1 C18 1.426(4) yes O16 C17 1.422(4) yes O16 C15 1.431(4) yes O13 C14 1.411(4) yes O13 C12 1.426(5) yes O10 C11 1.425(4) yes O10 C9 1.425(4) yes O221 N22 1.208(4) yes O222 N22 1.216(5) yes O241 N24 1.220(5) yes O242 N24 1.223(6) yes O261 N26 1.221(4) yes O262 N26 1.214(5) yes N50 C60 1.307(4) yes N50 C40A 1.395(5) yes N7 C8 1.470(5) yes N7 C7 1.477(4) yes N7 C6 1.465(4) yes N22 C22 1.451(5) yes N24 C24 1.443(5) yes N26 C26 1.457(4) yes C3 C2 1.490(5) yes C18 C17 1.492(5) yes C15 C14 1.490(7) yes C10 C20 1.369(5) yes C10 C10B0 1.411(5) yes C12 C11 1.481(5) yes C9 C8 1.503(5) yes C7 C60 1.512(5) yes C6 C5 1.502(5) yes C20 C30 1.393(5) yes C21 C22 1.446(4) yes C21 C26 1.451(5) yes C22 C23 1.373(5) yes C23 C24 1.376(5) yes C24 C25 1.380(5) yes C25 C26 1.364(4) yes C30 C40 1.377(6) yes C40 C40A 1.407(5) yes C60 C60A 1.448(4) yes C70 C80 1.374(5) yes C70 C60A 1.400(4) yes C80 C90 1.397(5) yes C90 C100 1.376(5) yes C100 C10A0 1.404(4) yes C10A0 C10B0 1.443(4) yes C10A0 C60A 1.416(4) yes C10B0 C40A 1.400(5) yes C3 H21 1.03(3) no C3 H22 0.97(3) no C2 H31 1.00(3) no C2 H32 0.94(4) no C18 H51 0.98(4) no C18 H52 1.00(3) no C17 H61 1.02(3) no C17 H62 1.04(3) no C15 H81 1.04(3) no C15 H82 0.94(3) no C14 H91 0.99(4) no C14 H92 1.02(3) no C10 H10 1.080(5) no C12 H111 1.00(3) no C12 H112 1.02(4) no C11 H121 0.99(3) no C11 H122 0.99(4) no C9 H141 1.03(3) no C9 H142 0.98(4) no C8 H151 1.00(3) no C8 H152 0.94(3) no C7 H161 0.96(3) no C7 H162 1.00(4) no C6 H171 1.04(3) no C6 H172 0.96(3) no C5 H181 0.99(3) no C5 H182 0.91(3) no C20 H20 1.080(7) no C23 H23 1.081(5) no C25 H25 1.080(5) no C30 H30 1.080(5) no C40 H40 1.079(5) no C70 H70 1.081(4) no C80 H80 1.080(4) no C90 H90 1.081(5) no C100 H100 1.081(5) no 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 O K O4 91.54(7) yes O K O1 130.21(7) yes O K O16 134.35(6) yes O K O13 116.06(7) yes O K O10 78.95(7) yes O K O221 56.76(7) yes O4 K O1 58.75(6) yes O4 K O16 116.71(6) yes O4 K O13 147.27(6) yes O4 K O10 116.41(6) yes O4 K O221 140.48(7) yes O1 K O16 58.16(6) yes O1 K O13 107.82(7) yes O1 K O10 148.17(6) yes O1 K O221 121.90(7) yes O16 K O13 56.28(7) yes O16 K O10 113.70(6) yes O16 K O221 80.57(7) yes O13 K O10 57.49(7) yes O13 K O221 72.23(6) yes O10 K O221 82.78(7) yes K O C21 145.5(2) yes K O4 C3 119.47(17) yes K O4 C5 124.08(18) yes C3 O4 C5 112.1(2) yes K O1 C2 107.50(18) yes K O1 C18 110.98(18) yes C2 O1 C18 112.7(2) yes K O16 C17 116.39(17) yes K O16 C15 119.9(2) yes C17 O16 C15 111.5(3) yes K O13 C14 111.2(2) yes K O13 C12 109.43(18) yes C14 O13 C12 112.1(3) yes K O10 C11 119.9(2) yes K O10 C9 122.33(18) yes C11 O10 C9 110.8(2) yes K O221 N22 140.1(2) yes C60 N50 C40A 118.6(3) yes C8 N7 C7 110.0(3) yes C8 N7 C6 108.8(3) yes C7 N7 C6 111.4(2) yes O221 N22 O222 121.7(3) yes O221 N22 C22 119.8(3) yes O222 N22 C22 118.5(3) yes O241 N24 O242 123.2(4) yes O241 N24 C24 118.5(4) yes O242 N24 C24 118.3(3) yes O261 N26 O262 123.2(3) yes O261 N26 C26 119.0(3) yes O262 N26 C26 117.8(3) yes O4 C3 C2 108.8(3) yes O1 C2 C3 108.9(3) yes O1 C18 C17 108.8(3) yes O16 C17 C18 109.2(3) yes O16 C15 C14 109.3(3) yes O13 C14 C15 108.6(3) yes C20 C10 C10B0 121.4(3) yes O13 C12 C11 108.8(3) yes O10 C11 C12 110.7(3) yes O10 C9 C8 110.1(3) yes N7 C8 C9 114.0(3) yes N7 C7 C60 114.7(3) yes N7 C6 C5 114.9(3) yes O4 C5 C6 109.3(3) yes C10 C20 C30 119.9(4) yes O C21 C22 125.8(3) yes O C21 C26 123.5(3) yes C22 C21 C26 110.7(3) yes N22 C22 C21 119.4(3) yes N22 C22 C23 116.1(3) yes C21 C22 C23 124.5(3) yes C22 C23 C24 119.4(3) yes N24 C24 C23 119.7(3) yes N24 C24 C25 119.2(3) yes C23 C24 C25 121.1(3) yes C24 C25 C26 118.8(3) yes N26 C26 C21 117.7(3) yes N26 C26 C25 117.0(3) yes C21 C26 C25 125.4(3) yes C20 C30 C40 120.4(3) yes C30 C40 C40A 119.9(3) yes N50 C60 C7 115.8(3) yes N50 C60 C60A 123.3(3) yes C7 C60 C60A 120.8(3) yes C80 C70 C60A 120.6(3) yes C70 C80 C90 120.6(3) yes C80 C90 C100 119.4(3) yes C90 C100 C10A0 121.4(3) yes C100 C10A0 C10B0 123.5(3) yes C100 C10A0 C60A 118.6(3) yes C10B0 C10A0 C60A 117.8(2) yes C10 C10B0 C10A0 123.7(3) yes C10 C10B0 C40A 118.0(3) yes C10A0 C10B0 C40A 118.3(3) yes N50 C40A C40 117.3(3) yes N50 C40A C10B0 122.6(3) yes C40 C40A C10B0 120.0(3) yes C60 C60A C70 122.2(3) yes C60 C60A C10A0 118.3(2) yes C70 C60A C10A0 119.4(2) yes O4 C3 H21 108.0(16) no O4 C3 H22 113(2) no C2 C3 H21 111.5(17) no C2 C3 H22 107.3(19) no H21 C3 H22 108(3) no O1 C2 H31 110.5(15) no O1 C2 H32 109(2) no C3 C2 H31 110.1(15) no C3 C2 H32 109.0(18) no H31 C2 H32 109(3) no O1 C18 H51 107.1(19) no O1 C18 H52 109.4(18) no C17 C18 H51 112(2) no C17 C18 H52 109.5(19) no H51 C18 H52 110(3) no O16 C17 H61 108(2) no O16 C17 H62 110(2) no C18 C17 H61 110.3(19) no C18 C17 H62 109(2) no H61 C17 H62 111(3) no O16 C15 H81 110.3(19) no O16 C15 H82 107(2) no C14 C15 H81 111(2) no C14 C15 H82 109(2) no H81 C15 H82 110(3) no O13 C14 H91 108(2) no O13 C14 H92 109(2) no C15 C14 H91 111(2) no C15 C14 H92 113(2) no H91 C14 H92 107(3) no C20 C10 H10 119.4(4) no C10B0 C10 H10 119.2(4) no O13 C12 H111 107.9(17) no O13 C12 H112 109(2) no C11 C12 H111 111.8(18) no C11 C12 H112 110.4(19) no H111 C12 H112 109(3) no O10 C11 H121 109.5(19) no O10 C11 H122 110(2) no C12 C11 H121 109.7(18) no C12 C11 H122 110.9(19) no H121 C11 H122 106(3) no O10 C9 H141 106.3(17) no O10 C9 H142 109.4(17) no C8 C9 H141 112.3(18) no C8 C9 H142 109.3(14) no H141 C9 H142 109(2) no N7 C8 H151 114.2(16) no N7 C8 H152 109.7(18) no C9 C8 H151 107.5(15) no C9 C8 H152 108(2) no H151 C8 H152 103(2) no N7 C7 H161 113(2) no N7 C7 H162 105.9(19) no C60 C7 H161 107.4(18) no C60 C7 H162 106(2) no H161 C7 H162 110(3) no N7 C6 H171 110.6(14) no N7 C6 H172 108.5(15) no C5 C6 H171 106.0(16) no C5 C6 H172 107.1(17) no H171 C6 H172 110(2) no O4 C5 H181 110.9(16) no O4 C5 H182 110.6(18) no C6 C5 H181 111.7(16) no C6 C5 H182 108.8(19) no H181 C5 H182 106(2) no C10 C20 H20 120.1(4) no C30 C20 H20 120.0(4) no C22 C23 H23 120.3(4) no C24 C23 H23 120.3(4) no C24 C25 H25 120.6(3) no C26 C25 H25 120.6(3) no C20 C30 H30 119.9(5) no C40 C30 H30 119.7(4) no C30 C40 H40 120.1(4) no C40A C40 H40 119.9(4) no C80 C70 H70 119.9(3) no C60A C70 H70 119.6(3) no C70 C80 H80 119.7(4) no C90 C80 H80 119.6(4) no C80 C90 H90 120.3(4) no C100 C90 H90 120.3(4) no C90 C100 H100 119.4(4) no C10A0 C100 H100 119.2(3) no 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 K O C21 164.7(4) no O1 K O C21 115.7(4) no O16 K O C21 33.7(4) no O13 K O C21 -33.5(4) no O10 K O C21 -78.7(4) no O221 K O C21 9.9(4) no O K O4 C3 -137.2(2) no O K O4 C5 68.1(2) no O1 K O4 C3 0.46(19) no O1 K O4 C5 -154.3(2) no O16 K O4 C3 5.6(2) no O16 K O4 C5 -149.1(2) no O13 K O4 C3 74.1(2) no O13 K O4 C5 -80.6(2) no O10 K O4 C3 144.38(19) no O10 K O4 C5 -10.4(2) no O221 K O4 C3 -103.2(2) no O221 K O4 C5 102.1(2) no O K O1 C2 29.2(2) no O K O1 C18 -94.50(19) no O4 K O1 C2 -32.67(16) no O4 K O1 C18 -156.4(2) no O16 K O1 C2 152.72(19) no O16 K O1 C18 29.04(18) no O13 K O1 C2 -179.65(17) no O13 K O1 C18 56.67(19) no O10 K O1 C2 -123.20(18) no O10 K O1 C18 113.1(2) no O221 K O1 C2 100.57(18) no O221 K O1 C18 -23.1(2) no O K O16 C17 122.3(2) no O K O16 C15 -98.6(3) no O4 K O16 C17 0.0(3) no O4 K O16 C15 139.1(2) no O1 K O16 C17 5.14(18) no O1 K O16 C15 144.3(3) no O13 K O16 C17 -142.8(2) no O13 K O16 C15 -3.6(2) no O10 K O16 C17 -139.91(19) no O10 K O16 C15 -0.7(3) no O221 K O16 C17 142.3(2) no O221 K O16 C15 -78.5(2) no O K O13 C14 97.6(2) no O K O13 C12 -26.72(18) no O4 K O13 C14 -117.7(2) no O4 K O13 C12 117.98(19) no O1 K O13 C14 -58.2(2) no O1 K O13 C12 177.48(16) no O16 K O13 C14 -29.9(2) no O16 K O13 C12 -154.25(18) no O10 K O13 C14 153.2(2) no O10 K O13 C12 28.89(16) no O221 K O13 C14 60.5(2) no O221 K O13 C12 -63.85(17) no O K O10 C11 134.6(2) no O K O10 C9 -77.4(2) no O4 K O10 C11 -139.3(2) no O4 K O10 C9 8.8(2) no O1 K O10 C11 -66.6(2) no O1 K O10 C9 81.5(2) no O16 K O10 C11 0.8(2) no O16 K O10 C9 148.8(2) no O13 K O10 C11 3.61(19) no O13 K O10 C9 151.7(2) no O221 K O10 C11 77.1(2) no O221 K O10 C9 -134.8(2) no O K O221 N22 -38.3(3) no O4 K O221 N22 -80.2(4) no O1 K O221 N22 -158.4(3) no O16 K O221 N22 158.8(3) no O13 K O221 N22 101.3(3) no O10 K O221 N22 43.2(3) no K O C21 C22 -2.3(6) no K O C21 C26 179.0(2) no K O4 C3 C2 30.4(3) no C5 O4 C3 C2 -172.1(3) no K O4 C5 C6 -18.0(3) no C3 O4 C5 C6 -174.4(3) no K O1 C2 C3 64.4(3) no C18 O1 C2 C3 -173.0(3) no K O1 C18 C17 -62.2(3) no C2 O1 C18 C17 177.1(3) no K O16 C17 C18 -37.0(3) no C15 O16 C17 C18 -179.5(3) no K O16 C15 C14 34.6(4) no C17 O16 C15 C14 175.7(3) no K O13 C14 C15 61.6(3) no C12 O13 C14 C15 -175.6(3) no K O13 C12 C11 -59.6(3) no C14 O13 C12 C11 176.6(3) no K O10 C11 C12 -34.9(4) no C9 O10 C11 C12 173.6(3) no K O10 C9 C8 20.6(3) no C11 O10 C9 C8 171.2(3) no K O221 N22 O222 -123.9(3) no K O221 N22 C22 53.8(5) no C40A N50 C60 C7 -174.8(3) no C40A N50 C60 C60A 6.5(4) no C60 N50 C40A C10B0 3.1(5) no C60 N50 C40A C40 179.9(4) no C7 N7 C6 C5 73.9(3) no C7 N7 C8 C9 -73.4(3) no C6 N7 C7 C60 -77.7(3) no C8 N7 C6 C5 -164.7(3) no C6 N7 C8 C9 164.3(3) no C8 N7 C7 C60 161.5(3) no O221 N22 C22 C21 -25.9(4) no O222 N22 C22 C23 -26.5(4) no O222 N22 C22 C21 152.0(3) no O221 N22 C22 C23 155.7(3) no O241 N24 C24 C23 5.0(5) no O241 N24 C24 C25 -174.7(3) no O242 N24 C24 C25 4.7(5) no O242 N24 C24 C23 -175.6(4) no O262 N26 C26 C21 136.8(3) no O262 N26 C26 C25 -42.0(4) no O261 N26 C26 C25 137.4(3) no O261 N26 C26 C21 -43.8(4) no O4 C3 C2 O1 -64.6(3) no O1 C18 C17 O16 67.0(3) no O16 C15 C14 O13 -64.3(4) no C20 C10 C10B0 C10A0 -176.1(3) no C20 C10 C10B0 C40A 3.5(5) no C10B0 C10 C20 C30 1.3(5) no O13 C12 C11 O10 64.4(4) no O10 C9 C8 N7 -68.6(3) no N7 C7 C60 C60A -55.8(4) no N7 C7 C60 N50 125.5(3) no N7 C6 C5 O4 67.1(3) no C10 C20 C30 C40 -2.6(5) no C22 C21 C26 C25 -3.8(4) no C22 C21 C26 N26 177.5(3) no C26 C21 C22 N22 -177.3(3) no O C21 C26 C25 175.1(3) no O C21 C26 N26 -3.6(5) no C26 C21 C22 C23 1.0(4) no O C21 C22 C23 -177.8(3) no O C21 C22 N22 3.8(5) no C21 C22 C23 C24 1.9(5) no N22 C22 C23 C24 -179.8(3) no C22 C23 C24 C25 -2.3(5) no C22 C23 C24 N24 178.0(3) no C23 C24 C25 C26 -0.3(5) no N24 C24 C25 C26 179.4(3) no C24 C25 C26 C21 3.6(5) no C24 C25 C26 N26 -177.7(3) no C20 C30 C40 C40A -0.9(5) no C30 C40 C40A C10B0 5.8(5) no C30 C40 C40A N50 -171.1(3) no N50 C60 C60A C70 168.5(3) no C7 C60 C60A C10A0 173.2(3) no N50 C60 C60A C10A0 -8.2(4) no C7 C60 C60A C70 -10.1(4) no C60A C70 C80 C90 -0.5(5) no C80 C70 C60A C60 -176.6(3) no C80 C70 C60A C10A0 0.1(5) no C70 C80 C90 C100 0.1(5) no C80 C90 C100 C10A0 0.7(5) no C90 C100 C10A0 C10B0 175.9(3) no C90 C100 C10A0 C60A -1.1(4) no C100 C10A0 C10B0 C40A -168.6(3) no C100 C10A0 C10B0 C10 10.9(5) no C100 C10A0 C60A C60 177.5(3) no C60A C10A0 C10B0 C10 -172.0(3) no C60A C10A0 C10B0 C40A 8.4(4) no C10B0 C10A0 C60A C70 -176.5(3) no C100 C10A0 C60A C70 0.7(4) no C10B0 C10A0 C60A C60 0.3(4) no C10 C10B0 C40A N50 169.8(3) no C10A0 C10B0 C40A C40 172.7(3) no C10 C10B0 C40A C40 -6.9(5) no C10A0 C10B0 C40A N50 -10.6(5) no