#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2104071.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_2104071 loop_ _publ_author_name 'van Mechelen, Jan B.' 'Peschar, Rene' 'Schenk, Henk' _publ_section_title ; Structures of mono-unsaturated triacylglycerols. IV. The highest melting \b'-2 polymorphs of trans-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability ; _journal_coeditor_code DR5019 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 249 _journal_page_last 259 _journal_volume 64 _journal_year 2008 _chemical_formula_moiety 'C55 H106 O6' _chemical_formula_structural 'C55 H106 O6' _chemical_formula_sum 'C55 H106 O6' _chemical_formula_weight 863.45 _chemical_melting_point 337 _chemical_name_common '[1_2]\b~0~'-2 PSS' _chemical_name_systematic 1-palmitoyl-2,3-disteraoylglycerol _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.012(6) _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 22.6508(6) _cell_length_b 5.6532(3) _cell_length_c 89.462(4) _cell_measurement_temperature 297 _cell_volume 11455.5(8) _computing_structure_refinement GSAS _diffrn_ambient_temperature 297 _diffrn_measurement_device_type Xpert-Pro _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54059 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.001 _exptl_crystal_description 'solid fat' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 3.09 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 540 _refine_ls_number_restraints 547 _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.00 _reflns_number_total 359 _[local]_cod_data_source_file dr5019.cif _[local]_cod_data_source_block PSS-BPR2-2_1-XPERT-C_publ _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z+1/2 -1 -x,-y,-z -2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,+z+1/2 loop_ _refln_index_h _refln_index_k _refln_index_l 0 0 2 0 0 4 0 0 6 0 0 8 2 0 0 2 0 -2 2 0 2 2 0 4 2 0 -4 2 0 6 0 0 10 2 0 -6 2 0 8 2 0 -8 0 0 12 2 0 10 2 0 -10 2 0 12 0 0 14 2 0 -12 2 0 14 0 0 16 1 1 1 1 1 2 1 1 0 1 1 3 1 1 -1 4 0 -2 4 0 0 1 1 -2 2 0 -14 4 0 -4 4 0 2 1 1 4 1 1 -3 4 0 4 1 1 -4 1 1 5 2 0 16 1 1 -5 4 0 -6 4 0 6 1 1 6 1 1 -6 1 1 7 4 0 -8 4 0 8 1 1 -7 0 0 18 1 1 8 2 0 -16 1 1 9 1 1 -8 4 0 10 4 0 -10 2 0 18 1 1 -9 1 1 10 4 0 12 1 1 -10 1 1 11 0 0 20 3 1 1 4 0 -12 3 1 2 1 1 -11 3 1 0 3 1 3 1 1 12 3 1 -1 2 0 -18 3 1 -2 3 1 4 3 1 -3 4 0 14 2 0 20 3 1 5 3 1 6 1 1 -12 3 1 -4 1 1 13 3 1 7 3 1 -5 3 1 8 1 1 -13 3 1 -6 4 0 -14 1 1 14 4 0 16 3 1 -7 3 1 9 0 0 22 3 1 10 1 1 15 1 1 -14 3 1 -8 2 0 -20 3 1 11 2 0 22 3 1 -9 1 1 16 1 1 -15 4 0 -16 3 1 12 4 0 18 3 1 -10 1 1 17 1 1 -16 3 1 13 3 1 -11 3 1 14 0 0 24 2 0 -22 1 1 18 2 0 24 1 1 -17 4 0 -18 3 1 -12 3 1 15 4 0 20 6 0 -2 6 0 -4 6 0 0 6 0 2 6 0 -6 6 0 4 1 1 -18 1 1 19 3 1 16 3 1 -13 6 0 6 6 0 -8 6 0 8 0 0 26 3 1 -14 3 1 17 1 1 -19 1 1 20 6 0 10 6 0 -10 4 0 -20 2 0 -24 3 1 18 4 0 22 2 0 26 5 1 3 5 1 0 5 1 1 1 1 21 3 1 -15 5 1 5 5 1 2 5 1 4 5 1 -1 5 1 -2 5 1 6 5 1 7 1 1 -20 6 0 12 5 1 -3 3 1 19 5 1 8 6 0 -12 5 1 -4 3 1 -16 5 1 -5 1 1 22 5 1 9 5 1 10 6 0 14 5 1 -6 1 1 -21 5 1 -7 4 0 24 3 1 20 6 0 -14 3 1 -17 5 1 11 4 0 -22 5 1 -8 2 0 -26 0 0 28 1 1 23 5 1 -9 6 0 16 5 1 12 1 1 -22 2 0 28 5 1 13 3 1 -18 3 1 21 5 1 -10 6 0 -16 3 1 22 5 1 14 5 1 -11 1 1 -23 1 1 24 6 0 18 3 1 -19 4 0 26 5 1 -12 5 1 15 4 0 -24 5 1 16 3 1 23 1 1 -24 1 1 25 5 1 -13 3 1 -20 2 0 -28 2 0 30 0 0 30 6 0 -18 5 1 17 5 1 -14 6 0 20 3 1 24 3 1 -21 1 1 -25 1 1 26 4 0 28 5 1 18 5 1 -15 5 1 19 3 1 25 1 1 27 4 0 -26 6 0 -20 6 0 22 0 2 0 5 1 -16 3 1 -22 0 2 1 0 2 2 0 2 3 1 1 -26 2 0 -30 0 2 4 5 1 20 0 0 32 0 2 5 5 1 -17 0 2 6 2 0 32 3 1 26 3 1 -23 1 1 28 0 2 7 5 1 21 2 2 0 2 2 -1 2 2 1 6 0 24 0 2 8 1 1 -27 2 2 -2 2 2 2 2 2 -3 2 2 3 5 1 -18 3 1 27 4 0 30 5 1 22 2 2 -4 2 2 4 0 2 9 6 0 -22 8 0 -4 8 0 -2 2 2 -5 2 2 5 8 0 0 3 1 -24 2 2 -6 2 2 6 0 2 10 4 0 -28 1 1 29 8 0 -6 1 1 -28 5 1 -19 2 2 -7 2 2 7 8 0 2 8 0 4 8 0 -8 5 1 23 2 2 9 8 0 6 0 2 11 7 1 3 7 1 6 3 1 28 7 1 5 2 2 -8 2 2 8 7 1 2 7 1 4 7 1 0 8 0 8 7 1 8 7 1 -1 7 1 1 7 1 7 8 0 -10 7 1 -2 2 2 10 2 0 -32 7 1 -3 0 2 12 3 1 -25 7 1 -4 5 1 -20 7 1 9 7 1 10 0 0 34 8 0 10 2 2 11 7 1 -5 7 1 -6 1 1 -29 7 1 -7 1 1 30 2 2 -9 5 1 24 2 0 34 0 2 13 7 1 11 6 0 -24 7 1 -8 8 0 -12 8 0 12 2 2 12 2 2 -10 7 1 -9 0 2 14 7 1 12 7 1 -10 7 1 13 5 1 -21 3 1 -26 2 2 -11 8 0 -14 8 0 14 4 0 -30 1 1 -30 7 1 -11 2 2 -12 7 1 14 5 1 -22 7 1 -12 7 1 -13 3 1 -27 2 0 -34 7 1 -14 5 1 -23 3 1 -28 5 1 -24 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.000 0.000 International_Tables_Vol_C C 0.000 0.000 International_Tables_Vol_C H 0.000 0.000 International_Tables_Vol_C loop_ _atom_site_type_symbol _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 _atom_site_occupancy O O1a 0.39138(10) 0.2100(6) 0.72869(2) 0.0253 Uiso 1.0 C C1a 0.42596(7) 0.1114(6) 0.71840(2) 0.0253 Uiso 1.0 C C2a 0.38990(9) 0.0088(5) 0.70596(2) 0.0253 Uiso 1.0 O O2a 0.47875(10) 0.1296(15) 0.71807(6) 0.0253 Uiso 1.0 C C3a 0.43081(9) -0.0759(5) 0.69365(2) 0.0253 Uiso 1.0 C C4a 0.39456(9) -0.1793(4) 0.68098(2) 0.0253 Uiso 1.0 C C5a 0.43506(9) -0.3024(4) 0.66992(2) 0.0253 Uiso 1.0 C C6a 0.39861(9) -0.4018(5) 0.65713(2) 0.0253 Uiso 1.0 C C7a 0.43879(9) -0.4877(5) 0.64467(2) 0.0253 Uiso 1.0 C C8a 0.40161(9) -0.5757(5) 0.63168(2) 0.0253 Uiso 1.0 C C9a 0.44118(9) -0.6804(4) 0.61968(2) 0.0253 Uiso 1.0 C C10a 0.40374(9) -0.7931(4) 0.60752(2) 0.0253 Uiso 1.0 C C11a 0.44317(9) -0.8930(4) 0.59530(2) 0.0253 Uiso 1.0 C C12a 0.40552(9) -0.9999(5) 0.58297(2) 0.0253 Uiso 1.0 C C13a 0.44467(9) -1.0942(5) 0.57052(2) 0.0253 Uiso 1.0 C C14a 0.40699(9) -1.2021(4) 0.55819(2) 0.0253 Uiso 1.0 C C15a 0.44604(9) -1.3133(4) 0.54626(2) 0.0253 Uiso 1.0 C C16a 0.40848(11) -1.4204(5) 0.53389(3) 0.0253 Uiso 1.0 C C1 0.42030(9) 0.3081(4) 0.74191(2) 0.0253 Uiso 1.0 C C2 0.38425(8) 0.5056(3) 0.74850(2) 0.0253 Uiso 1.0 O O1b 0.34768(9) 0.6155(6) 0.73696(3) 0.0253 Uiso 1.0 C C1b 0.29414(8) 0.6895(6) 0.740987(18) 0.0253 Uiso 1.0 C C2b 0.26237(10) 0.7987(4) 0.72799(2) 0.0253 Uiso 1.0 O O2b 0.27203(17) 0.6531(14) 0.75297(3) 0.0253 Uiso 1.0 C C3b 0.23092(10) 0.6075(4) 0.71911(2) 0.0253 Uiso 1.0 C C4b 0.25478(11) 0.6028(4) 0.70326(2) 0.0253 Uiso 1.0 C C5b 0.23935(11) 0.3692(4) 0.69587(2) 0.0253 Uiso 1.0 C C6b 0.26478(11) 0.3663(4) 0.68018(2) 0.0253 Uiso 1.0 C C7b 0.24392(11) 0.1478(4) 0.67184(2) 0.0253 Uiso 1.0 C C8b 0.26729(11) 0.1562(4) 0.65593(2) 0.0253 Uiso 1.0 C C9b 0.24198(11) -0.0462(4) 0.64678(2) 0.0253 Uiso 1.0 C C10b 0.26409(11) -0.0279(4) 0.63079(2) 0.0253 Uiso 1.0 C C11b 0.24376(11) -0.2409(4) 0.62181(2) 0.0253 Uiso 1.0 C C12b 0.27106(11) -0.2339(4) 0.60630(2) 0.0253 Uiso 1.0 C C13b 0.24826(11) -0.4394(4) 0.59697(2) 0.0253 Uiso 1.0 C C14b 0.27130(11) -0.4189(4) 0.58107(2) 0.0253 Uiso 1.0 C C15b 0.24615(11) -0.6166(4) 0.57146(2) 0.0253 Uiso 1.0 C C16b 0.27184(11) -0.6051(4) 0.55575(2) 0.0253 Uiso 1.0 C C17b 0.25372(11) -0.8230(4) 0.54686(2) 0.0253 Uiso 1.0 C C18b 0.27725(12) -0.8083(5) 0.53096(2) 0.0253 Uiso 1.0 C C3 0.42430(10) 0.6873(4) 0.75540(2) 0.0253 Uiso 1.0 O O1c 0.4134(2) 0.7055(4) 0.77146(2) 0.0253 Uiso 1.0 C C1c 0.42595(18) 0.5171(3) 0.779802(18) 0.0253 Uiso 1.0 C C2c 0.40612(13) 0.5537(3) 0.79560(2) 0.0253 Uiso 1.0 O O2c 0.4414(3) 0.3294(4) 0.77492(4) 0.0253 Uiso 1.0 C C3c 0.40310(13) 0.3151(3) 0.80333(2) 0.0253 Uiso 1.0 C C4c 0.41044(13) 0.3469(3) 0.82006(2) 0.0253 Uiso 1.0 C C5c 0.41491(13) 0.1061(3) 0.82752(2) 0.0253 Uiso 1.0 C C6c 0.40317(13) 0.1318(4) 0.84415(2) 0.0253 Uiso 1.0 C C7c 0.41553(13) -0.1004(4) 0.85207(2) 0.0253 Uiso 1.0 C C8c 0.40650(13) -0.0685(3) 0.86877(2) 0.0253 Uiso 1.0 C C9c 0.41585(13) -0.3027(3) 0.87674(2) 0.0253 Uiso 1.0 C C10c 0.40313(13) -0.2738(4) 0.89331(2) 0.0253 Uiso 1.0 C C11c 0.41502(13) -0.5049(4) 0.90145(2) 0.0253 Uiso 1.0 C C12c 0.40470(13) -0.4716(4) 0.91809(2) 0.0253 Uiso 1.0 C C13c 0.41603(13) -0.7022(4) 0.92634(2) 0.0253 Uiso 1.0 C C14c 0.40136(12) -0.6728(4) 0.94283(2) 0.0253 Uiso 1.0 C C15c 0.41536(12) -0.8992(4) 0.95133(2) 0.0253 Uiso 1.0 C C16c 0.40210(13) -0.8678(4) 0.96789(2) 0.0253 Uiso 1.0 C C17c 0.41554(12) -1.0950(4) 0.97633(2) 0.0253 Uiso 1.0 C C18c 0.39906(13) -1.0674(5) 0.99270(2) 0.0253 Uiso 1.0 H H161a 0.3859(3) -1.5584(9) 0.53792(8) 0.0507 Uiso 1.0 H H162a 0.3802(3) -1.2991(10) 0.53003(8) 0.0507 Uiso 1.0 H H163a 0.4346(3) -1.4748(14) 0.52555(6) 0.0507 Uiso 1.0 H H151a 0.4707(3) -1.4404(10) 0.55091(8) 0.0507 Uiso 1.0 H H152a 0.4725(3) -1.1895(10) 0.54191(8) 0.0507 Uiso 1.0 H H141a 0.3822(3) -1.0755(10) 0.55354(8) 0.0507 Uiso 1.0 H H142a 0.3807(3) -1.3262(10) 0.56257(8) 0.0507 Uiso 1.0 H H131a 0.4717(3) -1.2176(10) 0.57468(8) 0.0507 Uiso 1.0 H H132a 0.4686(3) -0.9614(9) 0.56631(8) 0.0507 Uiso 1.0 H H121a 0.3786(3) -0.8756(10) 0.57885(8) 0.0507 Uiso 1.0 H H122a 0.3814(3) -1.1322(9) 0.58719(8) 0.0507 Uiso 1.0 H H111a 0.4692(3) -1.0182(10) 0.59964(8) 0.0507 Uiso 1.0 H H112a 0.4681(3) -0.7634(10) 0.59106(8) 0.0507 Uiso 1.0 H H101a 0.3769(3) -0.6709(10) 0.60314(8) 0.0507 Uiso 1.0 H H102a 0.3796(3) -0.9237(10) 0.61194(8) 0.0507 Uiso 1.0 H H91a 0.4674(3) -0.8030(10) 0.62425(8) 0.0507 Uiso 1.0 H H92a 0.4659(3) -0.5519(10) 0.61523(8) 0.0507 Uiso 1.0 H H81a 0.3788(3) -0.4404(9) 0.62738(8) 0.0507 Uiso 1.0 H H82a 0.3736(3) -0.6994(10) 0.63533(9) 0.0507 Uiso 1.0 H H71a 0.4641(3) -0.6195(9) 0.64848(8) 0.0507 Uiso 1.0 H H72a 0.4644(3) -0.3544(9) 0.64123(9) 0.0507 Uiso 1.0 H H61a 0.3719(3) -0.2756(10) 0.65317(8) 0.0507 Uiso 1.0 H H62a 0.3744(3) -0.5372(9) 0.66087(9) 0.0507 Uiso 1.0 H H51a 0.4564(3) -0.4342(9) 0.67507(8) 0.0507 Uiso 1.0 H H52a 0.4644(3) -0.1862(10) 0.66593(8) 0.0507 Uiso 1.0 H H41a 0.3727(3) -0.0492(10) 0.67581(8) 0.0507 Uiso 1.0 H H42a 0.3657(3) -0.2960(10) 0.68513(8) 0.0507 Uiso 1.0 H H31a 0.4545(3) 0.0605(9) 0.68983(8) 0.0507 Uiso 1.0 H H32a 0.4579(3) -0.1998(10) 0.69770(8) 0.0507 Uiso 1.0 H H21a 0.3662(3) -0.1275(9) 0.70978(8) 0.0507 Uiso 1.0 H H22a 0.3628(3) 0.1326(10) 0.70188(8) 0.0507 Uiso 1.0 H H11 0.4252(4) 0.1802(10) 0.74954(6) 0.0507 Uiso 1.0 H H12 0.4600(2) 0.3702(13) 0.73902(9) 0.0507 Uiso 1.0 H H181b 0.2647(4) -0.6555(9) 0.52631(8) 0.0507 Uiso 1.0 H H182b 0.32134(19) -0.8168(16) 0.53111(10) 0.0507 Uiso 1.0 H H183b 0.2613(3) -0.9431(9) 0.52495(7) 0.0507 Uiso 1.0 H H171b 0.20967(19) -0.8337(16) 0.54656(10) 0.0507 Uiso 1.0 H H172b 0.2700(3) -0.9677(9) 0.55179(8) 0.0507 Uiso 1.0 H H161b 0.31589(19) -0.5980(16) 0.55638(10) 0.0507 Uiso 1.0 H H162b 0.2569(3) -0.4599(9) 0.55060(8) 0.0507 Uiso 1.0 H H151b 0.20226(19) -0.5993(15) 0.57093(10) 0.0507 Uiso 1.0 H H152b 0.2561(4) -0.7725(8) 0.57609(8) 0.0507 Uiso 1.0 H H141b 0.2592(4) -0.2627(8) 0.57680(8) 0.0507 Uiso 1.0 H H142b 0.31535(19) -0.4299(16) 0.58117(10) 0.0507 Uiso 1.0 H H131b 0.2621(3) -0.5917(9) 0.60145(8) 0.0507 Uiso 1.0 H H132b 0.20413(19) -0.4365(16) 0.59686(10) 0.0507 Uiso 1.0 H H121b 0.2604(4) -0.0813(9) 0.60133(8) 0.0507 Uiso 1.0 H H122b 0.31499(19) -0.2455(16) 0.60719(10) 0.0507 Uiso 1.0 H H111b 0.2563(4) -0.3891(9) 0.62702(8) 0.0507 Uiso 1.0 H H112b 0.19975(19) -0.2381(16) 0.62092(10) 0.0507 Uiso 1.0 H H101b 0.2481(3) 0.1195(9) 0.62611(8) 0.0507 Uiso 1.0 H H102b 0.30820(19) -0.0215(16) 0.63079(10) 0.0507 Uiso 1.0 H H91b 0.19789(19) -0.0372(16) 0.64688(10) 0.0507 Uiso 1.0 H H92b 0.2549(4) -0.2002(9) 0.65120(8) 0.0507 Uiso 1.0 H H81b 0.31131(19) 0.1430(15) 0.65614(10) 0.0507 Uiso 1.0 H H82b 0.2559(4) 0.3101(9) 0.65124(8) 0.0507 Uiso 1.0 H H71b 0.19978(19) 0.1440(16) 0.67169(10) 0.0507 Uiso 1.0 H H72b 0.2592(3) 0.0029(9) 0.67697(8) 0.0507 Uiso 1.0 H H61b 0.30886(19) 0.3651(16) 0.68079(10) 0.0507 Uiso 1.0 H H62b 0.2516(4) 0.5113(9) 0.67472(7) 0.0507 Uiso 1.0 H H51b 0.19547(19) 0.3515(15) 0.69538(10) 0.0507 Uiso 1.0 H H52b 0.2565(3) 0.2359(9) 0.70180(7) 0.0507 Uiso 1.0 H H41b 0.2370(3) 0.7355(9) 0.69740(7) 0.0507 Uiso 1.0 H H42b 0.29867(19) 0.6218(15) 0.70348(10) 0.0507 Uiso 1.0 H H31b 0.2378(4) 0.4501(8) 0.72391(8) 0.0507 Uiso 1.0 H H32b 0.1876(2) 0.6416(15) 0.71885(10) 0.0507 Uiso 1.0 H H21b 0.2914(3) 0.8812(12) 0.72138(7) 0.0507 Uiso 1.0 H H22b 0.2328(3) 0.9159(10) 0.73173(9) 0.0507 Uiso 1.0 H H21 0.3580(3) 0.4391(13) 0.75646(6) 0.0507 Uiso 1.0 H H181c 0.4214(3) -0.9315(9) 0.99709(8) 0.0507 Uiso 1.0 H H182c 0.3557(2) -1.0367(15) 0.99357(10) 0.0507 Uiso 1.0 H H183c 0.4092(4) -1.2158(9) 0.99822(7) 0.0507 Uiso 1.0 H H171c 0.4586(2) -1.1313(15) 0.97553(10) 0.0507 Uiso 1.0 H H172c 0.3923(3) -1.2281(9) 0.97189(8) 0.0507 Uiso 1.0 H H161c 0.3595(2) -0.8269(15) 0.96921(10) 0.0507 Uiso 1.0 H H162c 0.4270(3) -0.7369(10) 0.97200(8) 0.0507 Uiso 1.0 H H151c 0.4581(2) -0.9387(15) 0.95003(10) 0.0507 Uiso 1.0 H H152c 0.3908(3) -1.0315(9) 0.94727(8) 0.0507 Uiso 1.0 H H141c 0.3584(2) -0.6357(15) 0.94391(10) 0.0507 Uiso 1.0 H H142c 0.4252(3) -0.5395(9) 0.94705(8) 0.0507 Uiso 1.0 H H131c 0.4585(2) -0.7467(14) 0.92523(10) 0.0507 Uiso 1.0 H H132c 0.3907(3) -0.8294(10) 0.92195(8) 0.0507 Uiso 1.0 H H121c 0.3630(2) -0.4209(14) 0.91979(10) 0.0507 Uiso 1.0 H H122c 0.4320(3) -0.3470(10) 0.92196(8) 0.0507 Uiso 1.0 H H111c 0.4569(2) -0.5541(14) 0.89971(9) 0.0507 Uiso 1.0 H H112c 0.3879(3) -0.6301(10) 0.89757(8) 0.0507 Uiso 1.0 H H101c 0.3608(2) -0.2283(14) 0.89469(10) 0.0507 Uiso 1.0 H H102c 0.4290(3) -0.1469(10) 0.89749(8) 0.0507 Uiso 1.0 H H91c 0.4577(2) -0.3549(14) 0.87535(10) 0.0507 Uiso 1.0 H H92c 0.3886(3) -0.4241(10) 0.87243(8) 0.0507 Uiso 1.0 H H81c 0.3655(2) -0.0111(14) 0.87068(9) 0.0507 Uiso 1.0 H H82c 0.4354(3) 0.0504(10) 0.87263(8) 0.0507 Uiso 1.0 H H71c 0.4572(2) -0.1498(14) 0.85010(9) 0.0507 Uiso 1.0 H H72c 0.3880(3) -0.2247(10) 0.84825(8) 0.0507 Uiso 1.0 H H61c 0.3610(2) 0.1771(14) 0.84573(10) 0.0507 Uiso 1.0 H H62c 0.4294(3) 0.2577(10) 0.84834(8) 0.0507 Uiso 1.0 H H51c 0.4554(2) 0.0401(13) 0.82595(10) 0.0507 Uiso 1.0 H H52c 0.3851(3) -0.0034(11) 0.82303(8) 0.0507 Uiso 1.0 H H41c 0.3756(2) 0.4343(12) 0.82414(8) 0.0507 Uiso 1.0 H H42c 0.4472(2) 0.4397(12) 0.82208(9) 0.0507 Uiso 1.0 H H31c 0.3640(2) 0.2398(13) 0.80122(9) 0.0507 Uiso 1.0 H H32c 0.4354(2) 0.2111(11) 0.79945(8) 0.0507 Uiso 1.0 H H21c 0.4349(3) 0.6579(11) 0.80095(8) 0.0507 Uiso 1.0 H H22c 0.3662(2) 0.6291(13) 0.79569(10) 0.0507 Uiso 1.0 H H31 0.4169(4) 0.8445(8) 0.75062(8) 0.0507 Uiso 1.0 H H32 0.4664(2) 0.6407(14) 0.75370(9) 0.0507 Uiso 1.0 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 O1a C1a 1_555 1.331(3) N O1a C1 1_555 1.462(3) N C1a O1a 1_555 1.331(3) N C1a C2a 1_555 1.498(3) N C1a O2a 1_555 1.200(3) N C2a C1a 1_555 1.498(3) N C2a C3a 1_555 1.517(3) N C2a H21a 1_555 0.999(6) N C2a H22a 1_555 1.000(6) N O2a C1a 1_555 1.200(3) N C3a C2a 1_555 1.517(3) N C3a C4a 1_555 1.516(3) N C3a H31a 1_555 0.999(6) N C3a H32a 1_555 1.000(6) N C4a C3a 1_555 1.516(3) N C4a C5a 1_555 1.518(3) N C4a H41a 1_555 1.000(6) N C4a H42a 1_555 1.000(6) N C5a C4a 1_555 1.518(3) N C5a C6a 1_555 1.519(3) N C5a H51a 1_555 1.000(6) N C5a H52a 1_555 1.000(6) N C6a C5a 1_555 1.519(3) N C6a C7a 1_555 1.518(3) N C6a H61a 1_555 1.000(6) N C6a H62a 1_555 1.000(6) N C7a C6a 1_555 1.518(3) N C7a C8a 1_555 1.519(3) N C7a H71a 1_555 1.000(6) N C7a H72a 1_555 1.000(6) N C8a C7a 1_555 1.519(3) N C8a C9a 1_555 1.519(3) N C8a H81a 1_555 1.000(6) N C8a H82a 1_555 1.000(6) N C9a C8a 1_555 1.519(3) N C9a C10a 1_555 1.520(3) N C9a H91a 1_555 1.000(6) N C9a H92a 1_555 1.000(6) N C10a C9a 1_555 1.520(3) N C10a C11a 1_555 1.520(3) N C10a H101a 1_555 1.000(6) N C10a H102a 1_555 1.000(6) N C11a C10a 1_555 1.520(3) N C11a C12a 1_555 1.520(3) N C11a H111a 1_555 1.000(6) N C11a H112a 1_555 1.000(6) N C12a C11a 1_555 1.520(3) N C12a C13a 1_555 1.521(3) N C12a H121a 1_555 1.000(6) N C12a H122a 1_555 1.000(6) N C13a C12a 1_555 1.521(3) N C13a C14a 1_555 1.522(3) N C13a H131a 1_555 1.000(6) N C13a H132a 1_555 1.000(6) N C14a C13a 1_555 1.522(3) N C14a C15a 1_555 1.522(3) N C14a H141a 1_555 1.000(6) N C14a H142a 1_555 1.000(6) N C15a C14a 1_555 1.522(3) N C15a C16a 1_555 1.521(3) N C15a H151a 1_555 1.000(6) N C15a H152a 1_555 1.000(6) N C16a C15a 1_555 1.521(3) N C16a H161a 1_555 1.000(6) N C16a H162a 1_555 1.000(6) N C16a H163a 1_555 1.000(6) N C1 O1a 1_555 1.462(3) N C1 C2 1_555 1.503(3) N C1 H11 1_555 1.001(6) N C1 H12 1_555 1.000(6) N C2 C1 1_555 1.503(3) N C2 O1b 1_555 1.462(3) N C2 C3 1_555 1.503(3) N C2 H21 1_555 1.001(6) N O1b C2 1_555 1.462(3) N O1b C1b 1_555 1.332(3) N C1b O1b 1_555 1.332(3) N C1b C2b 1_555 1.500(3) N C1b O2b 1_555 1.201(3) N C2b C1b 1_555 1.500(3) N C2b C3b 1_555 1.519(3) N C2b H21b 1_555 1.001(6) N C2b H22b 1_555 1.000(6) N O2b C1b 1_555 1.201(3) N C3b C2b 1_555 1.519(3) N C3b C4b 1_555 1.518(3) N C3b H31b 1_555 1.000(6) N C3b H32b 1_555 1.000(5) N C4b C3b 1_555 1.518(3) N C4b C5b 1_555 1.518(3) N C4b H41b 1_555 1.000(6) N C4b H42b 1_555 1.000(5) N C5b C4b 1_555 1.518(3) N C5b C6b 1_555 1.517(3) N C5b H51b 1_555 1.000(5) N C5b H52b 1_555 1.000(6) N C6b C5b 1_555 1.517(3) N C6b C7b 1_555 1.519(3) N C6b H61b 1_555 1.000(5) N C6b H62b 1_555 1.000(6) N C7b C6b 1_555 1.519(3) N C7b C8b 1_555 1.519(3) N C7b H71b 1_555 1.000(5) N C7b H72b 1_555 1.001(6) N C8b C7b 1_555 1.519(3) N C8b C9b 1_555 1.519(3) N C8b H81b 1_555 1.000(5) N C8b H82b 1_555 1.000(6) N C9b C8b 1_555 1.519(3) N C9b C10b 1_555 1.520(3) N C9b H91b 1_555 1.000(5) N C9b H92b 1_555 1.000(6) N C10b C9b 1_555 1.520(3) N C10b C11b 1_555 1.519(3) N C10b H101b 1_555 1.000(6) N C10b H102b 1_555 1.000(5) N C11b C10b 1_555 1.519(3) N C11b C12b 1_555 1.520(3) N C11b H111b 1_555 1.000(6) N C11b H112b 1_555 1.000(5) N C12b C11b 1_555 1.520(3) N C12b C13b 1_555 1.520(3) N C12b H121b 1_555 1.000(6) N C12b H122b 1_555 1.000(5) N C13b C12b 1_555 1.520(3) N C13b C14b 1_555 1.520(3) N C13b H131b 1_555 1.000(6) N C13b H132b 1_555 1.000(5) N C14b C13b 1_555 1.520(3) N C14b C15b 1_555 1.521(3) N C14b H141b 1_555 1.000(6) N C14b H142b 1_555 1.000(5) N C15b C14b 1_555 1.521(3) N C15b C16b 1_555 1.522(3) N C15b H151b 1_555 1.000(5) N C15b H152b 1_555 1.000(6) N C16b C15b 1_555 1.522(3) N C16b C17b 1_555 1.522(3) N C16b H161b 1_555 1.000(5) N C16b H162b 1_555 1.000(6) N C17b C16b 1_555 1.522(3) N C17b C18b 1_555 1.521(3) N C17b H171b 1_555 1.000(5) N C17b H172b 1_555 1.000(6) N C18b C17b 1_555 1.521(3) N C18b H181b 1_555 1.000(6) N C18b H182b 1_555 1.000(5) N C18b H183b 1_555 1.001(6) N C3 C2 1_555 1.503(3) N C3 O1c 1_555 1.462(3) N C3 H31 1_555 1.000(6) N C3 H32 1_555 1.000(5) N O1c C3 1_555 1.462(3) N O1c C1c 1_555 1.331(3) N C1c O1c 1_555 1.331(3) N C1c C2c 1_555 1.498(3) N C1c O2c 1_555 1.200(4) N C2c C1c 1_555 1.498(3) N C2c C3c 1_555 1.517(3) N C2c H21c 1_555 1.000(7) N C2c H22c 1_555 1.000(6) N O2c C1c 1_555 1.200(4) N C3c C2c 1_555 1.517(3) N C3c C4c 1_555 1.517(3) N C3c H31c 1_555 1.000(6) N C3c H32c 1_555 1.000(6) N C4c C3c 1_555 1.517(3) N C4c C5c 1_555 1.519(3) N C4c H41c 1_555 1.000(6) N C4c H42c 1_555 1.000(6) N C5c C4c 1_555 1.519(3) N C5c C6c 1_555 1.518(3) N C5c H51c 1_555 1.000(6) N C5c H52c 1_555 1.000(7) N C6c C5c 1_555 1.518(3) N C6c C7c 1_555 1.518(3) N C6c H61c 1_555 1.000(6) N C6c H62c 1_555 1.000(6) N C7c C6c 1_555 1.518(3) N C7c C8c 1_555 1.519(3) N C7c H71c 1_555 1.000(6) N C7c H72c 1_555 1.000(6) N C8c C7c 1_555 1.519(3) N C8c C9c 1_555 1.519(3) N C8c H81c 1_555 1.000(6) N C8c H82c 1_555 1.000(6) N C9c C8c 1_555 1.519(3) N C9c C10c 1_555 1.519(3) N C9c H91c 1_555 1.000(6) N C9c H92c 1_555 1.000(6) N C10c C9c 1_555 1.519(3) N C10c C11c 1_555 1.520(3) N C10c H101c 1_555 1.000(6) N C10c H102c 1_555 1.000(6) N C11c C10c 1_555 1.520(3) N C11c C12c 1_555 1.519(3) N C11c H111c 1_555 1.000(6) N C11c H112c 1_555 1.000(6) N C12c C11c 1_555 1.519(3) N C12c C13c 1_555 1.520(3) N C12c H121c 1_555 0.999(6) N C12c H122c 1_555 0.999(6) N C13c C12c 1_555 1.520(3) N C13c C14c 1_555 1.521(3) N C13c H131c 1_555 1.000(6) N C13c H132c 1_555 1.000(6) N C14c C13c 1_555 1.521(3) N C14c C15c 1_555 1.522(3) N C14c H141c 1_555 1.000(5) N C14c H142c 1_555 1.000(6) N C15c C14c 1_555 1.522(3) N C15c C16c 1_555 1.522(3) N C15c H151c 1_555 1.000(6) N C15c H152c 1_555 1.000(6) N C16c C15c 1_555 1.522(3) N C16c C17c 1_555 1.521(3) N C16c H161c 1_555 1.000(6) N C16c H162c 1_555 1.000(6) N C17c C16c 1_555 1.521(3) N C17c C18c 1_555 1.520(3) N C17c H171c 1_555 1.000(5) N C17c H172c 1_555 1.000(6) N C18c C17c 1_555 1.520(3) N C18c H181c 1_555 1.000(7) N C18c H182c 1_555 1.000(5) N C18c H183c 1_555 1.000(6) N H161a C16a 1_555 1.000(6) N H162a C16a 1_555 1.000(6) N H163a C16a 1_555 1.000(6) N H151a C15a 1_555 1.000(6) N H152a C15a 1_555 1.000(6) N H141a C14a 1_555 1.000(6) N H142a C14a 1_555 1.000(6) N H131a C13a 1_555 1.000(6) N H132a C13a 1_555 1.000(6) N H121a C12a 1_555 1.000(6) N H122a C12a 1_555 1.000(6) N H111a C11a 1_555 1.000(6) N H112a C11a 1_555 1.000(6) N H101a C10a 1_555 1.000(6) N H102a C10a 1_555 1.000(6) N H91a C9a 1_555 1.000(6) N H92a C9a 1_555 1.000(6) N H81a C8a 1_555 1.000(6) N H82a C8a 1_555 1.000(6) N H71a C7a 1_555 1.000(6) N H72a C7a 1_555 1.000(6) N H61a C6a 1_555 1.000(6) N H62a C6a 1_555 1.000(6) N H51a C5a 1_555 1.000(6) N H52a C5a 1_555 1.000(6) N H41a C4a 1_555 1.000(6) N H42a C4a 1_555 1.000(6) N H31a C3a 1_555 0.999(6) N H32a C3a 1_555 1.000(6) N H21a C2a 1_555 0.999(6) N H22a C2a 1_555 1.000(6) N H11 C1 1_555 1.001(6) N H12 C1 1_555 1.000(6) N H181b C18b 1_555 1.000(6) N H182b C18b 1_555 1.000(5) N H183b C18b 1_555 1.001(6) N H171b C17b 1_555 1.000(5) N H172b C17b 1_555 1.000(6) N H161b C16b 1_555 1.000(5) N H162b C16b 1_555 1.000(6) N H151b C15b 1_555 1.000(5) N H152b C15b 1_555 1.000(6) N H141b C14b 1_555 1.000(6) N H142b C14b 1_555 1.000(5) N H131b C13b 1_555 1.000(6) N H132b C13b 1_555 1.000(5) N H121b C12b 1_555 1.000(6) N H122b C12b 1_555 1.000(5) N H111b C11b 1_555 1.000(6) N H112b C11b 1_555 1.000(5) N H101b C10b 1_555 1.000(6) N H102b C10b 1_555 1.000(5) N H91b C9b 1_555 1.000(5) N H92b C9b 1_555 1.000(6) N H81b C8b 1_555 1.000(5) N H82b C8b 1_555 1.000(6) N H71b C7b 1_555 1.000(5) N H72b C7b 1_555 1.001(6) N H61b C6b 1_555 1.000(5) N H62b C6b 1_555 1.000(6) N H51b C5b 1_555 1.000(5) N H52b C5b 1_555 1.000(6) N H41b C4b 1_555 1.000(6) N H42b C4b 1_555 1.000(5) N H31b C3b 1_555 1.000(6) N H32b C3b 1_555 1.000(5) N H21b C2b 1_555 1.001(6) N H22b C2b 1_555 1.000(6) N H21 C2 1_555 1.001(6) N H181c C18c 1_555 1.000(7) N H182c C18c 1_555 1.000(5) N H183c C18c 1_555 1.000(6) N H171c C17c 1_555 1.000(5) N H172c C17c 1_555 1.000(6) N H161c C16c 1_555 1.000(6) N H162c C16c 1_555 1.000(6) N H151c C15c 1_555 1.000(6) N H152c C15c 1_555 1.000(6) N H141c C14c 1_555 1.000(5) N H142c C14c 1_555 1.000(6) N H131c C13c 1_555 1.000(6) N H132c C13c 1_555 1.000(6) N H121c C12c 1_555 0.999(6) N H122c C12c 1_555 0.999(6) N H111c C11c 1_555 1.000(6) N H112c C11c 1_555 1.000(6) N H101c C10c 1_555 1.000(6) N H102c C10c 1_555 1.000(6) N H91c C9c 1_555 1.000(6) N H92c C9c 1_555 1.000(6) N H81c C8c 1_555 1.000(6) N H82c C8c 1_555 1.000(6) N H71c C7c 1_555 1.000(6) N H72c C7c 1_555 1.000(6) N H61c C6c 1_555 1.000(6) N H62c C6c 1_555 1.000(6) N H51c C5c 1_555 1.000(6) N H52c C5c 1_555 1.000(7) N H41c C4c 1_555 1.000(6) N H42c C4c 1_555 1.000(6) N H31c C3c 1_555 1.000(6) N H32c C3c 1_555 1.000(6) N H21c C2c 1_555 1.000(7) N H22c C2c 1_555 1.000(6) N H31 C3 1_555 1.000(6) N H32 C3 1_555 1.000(5) N 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_3 _geom_angle _geom_angle_publ_flag C1a O1a C1 1_555 1_555 117.06(19) N O1a C1a C2a 1_555 1_555 110.80(16) N O1a C1a O2a 1_555 1_555 124.6(4) N C2a C1a O2a 1_555 1_555 123.9(3) N C1a C2a C3a 1_555 1_555 109.19(16) N C1a C2a H21a 1_555 1_555 109.7(5) N C1a C2a H22a 1_555 1_555 109.6(4) N C3a C2a H21a 1_555 1_555 109.5(4) N C3a C2a H22a 1_555 1_555 109.4(4) N H21a C2a H22a 1_555 1_555 109.6(5) N C2a C3a C4a 1_555 1_555 109.48(16) N C2a C3a H31a 1_555 1_555 109.4(4) N C2a C3a H32a 1_555 1_555 109.5(4) N C4a C3a H31a 1_555 1_555 109.4(5) N C4a C3a H32a 1_555 1_555 109.5(4) N H31a C3a H32a 1_555 1_555 109.5(5) N C3a C4a C5a 1_555 1_555 109.67(16) N C3a C4a H41a 1_555 1_555 109.3(4) N C3a C4a H42a 1_555 1_555 109.3(4) N C5a C4a H41a 1_555 1_555 109.5(4) N C5a C4a H42a 1_555 1_555 109.6(4) N H41a C4a H42a 1_555 1_555 109.5(5) N C4a C5a C6a 1_555 1_555 109.41(16) N C4a C5a H51a 1_555 1_555 109.4(4) N C4a C5a H52a 1_555 1_555 109.5(4) N C6a C5a H51a 1_555 1_555 109.5(4) N C6a C5a H52a 1_555 1_555 109.6(4) N H51a C5a H52a 1_555 1_555 109.5(5) N C5a C6a C7a 1_555 1_555 110.20(16) N C5a C6a H61a 1_555 1_555 109.3(4) N C5a C6a H62a 1_555 1_555 109.2(5) N C7a C6a H61a 1_555 1_555 109.3(4) N C7a C6a H62a 1_555 1_555 109.3(4) N H61a C6a H62a 1_555 1_555 109.4(5) N C6a C7a C8a 1_555 1_555 109.50(16) N C6a C7a H71a 1_555 1_555 109.4(5) N C6a C7a H72a 1_555 1_555 109.5(4) N C8a C7a H71a 1_555 1_555 109.5(4) N C8a C7a H72a 1_555 1_555 109.5(5) N H71a C7a H72a 1_555 1_555 109.5(5) N C7a C8a C9a 1_555 1_555 109.96(16) N C7a C8a H81a 1_555 1_555 109.3(4) N C7a C8a H82a 1_555 1_555 109.4(5) N C9a C8a H81a 1_555 1_555 109.3(4) N C9a C8a H82a 1_555 1_555 109.5(4) N H81a C8a H82a 1_555 1_555 109.5(5) N C8a C9a C10a 1_555 1_555 109.89(16) N C8a C9a H91a 1_555 1_555 109.4(4) N C8a C9a H92a 1_555 1_555 109.2(4) N C10a C9a H91a 1_555 1_555 109.5(4) N C10a C9a H92a 1_555 1_555 109.4(4) N H91a C9a H92a 1_555 1_555 109.5(5) N C9a C10a C11a 1_555 1_555 110.03(16) N C9a C10a H101a 1_555 1_555 109.3(4) N C9a C10a H102a 1_555 1_555 109.4(4) N C11a C10a H101a 1_555 1_555 109.4(4) N C11a C10a H102a 1_555 1_555 109.4(4) N H101a C10a H102a 1_555 1_555 109.4(5) N C10a C11a C12a 1_555 1_555 109.87(16) N C10a C11a H111a 1_555 1_555 109.3(4) N C10a C11a H112a 1_555 1_555 109.4(4) N C12a C11a H111a 1_555 1_555 109.3(4) N C12a C11a H112a 1_555 1_555 109.4(4) N H111a C11a H112a 1_555 1_555 109.4(5) N C11a C12a C13a 1_555 1_555 110.13(16) N C11a C12a H121a 1_555 1_555 109.3(4) N C11a C12a H122a 1_555 1_555 109.2(4) N C13a C12a H121a 1_555 1_555 109.4(4) N C13a C12a H122a 1_555 1_555 109.4(4) N H121a C12a H122a 1_555 1_555 109.4(5) N C12a C13a C14a 1_555 1_555 110.15(16) N C12a C13a H131a 1_555 1_555 109.2(4) N C12a C13a H132a 1_555 1_555 109.2(4) N C14a C13a H131a 1_555 1_555 109.5(4) N C14a C13a H132a 1_555 1_555 109.4(4) N H131a C13a H132a 1_555 1_555 109.4(5) N C13a C14a C15a 1_555 1_555 110.35(16) N C13a C14a H141a 1_555 1_555 109.2(4) N C13a C14a H142a 1_555 1_555 109.3(4) N C15a C14a H141a 1_555 1_555 109.3(4) N C15a C14a H142a 1_555 1_555 109.3(4) N H141a C14a H142a 1_555 1_555 109.3(5) N C14a C15a C16a 1_555 1_555 110.45(17) N C14a C15a H151a 1_555 1_555 109.3(4) N C14a C15a H152a 1_555 1_555 109.4(4) N C16a C15a H151a 1_555 1_555 109.2(4) N C16a C15a H152a 1_555 1_555 109.3(4) N H151a C15a H152a 1_555 1_555 109.3(5) N C15a C16a H161a 1_555 1_555 109.5(5) N C15a C16a H162a 1_555 1_555 109.7(4) N C15a C16a H163a 1_555 1_555 109.5(4) N H161a C16a H162a 1_555 1_555 109.4(5) N H161a C16a H163a 1_555 1_555 109.3(6) N H162a C16a H163a 1_555 1_555 109.3(6) N O1a C1 C2 1_555 1_555 110.85(19) N O1a C1 H11 1_555 1_555 109.2(4) N O1a C1 H12 1_555 1_555 109.1(5) N C2 C1 H11 1_555 1_555 109.2(4) N C2 C1 H12 1_555 1_555 109.3(5) N H11 C1 H12 1_555 1_555 109.2(7) N C1 C2 O1b 1_555 1_555 110.26(18) N C1 C2 C3 1_555 1_555 109.92(16) N C1 C2 H21 1_555 1_555 108.8(4) N O1b C2 C3 1_555 1_555 109.94(19) N O1b C2 H21 1_555 1_555 109.0(4) N C3 C2 H21 1_555 1_555 108.9(4) N C2 O1b C1b 1_555 1_555 117.27(19) N O1b C1b C2b 1_555 1_555 110.88(17) N O1b C1b O2b 1_555 1_555 124.6(3) N C2b C1b O2b 1_555 1_555 124.2(3) N C1b C2b C3b 1_555 1_555 109.71(19) N C1b C2b H21b 1_555 1_555 109.5(4) N C1b C2b H22b 1_555 1_555 109.6(5) N C3b C2b H21b 1_555 1_555 109.3(4) N C3b C2b H22b 1_555 1_555 109.4(4) N H21b C2b H22b 1_555 1_555 109.3(6) N C2b C3b C4b 1_555 1_555 109.51(18) N C2b C3b H31b 1_555 1_555 109.6(4) N C2b C3b H32b 1_555 1_555 109.5(5) N C4b C3b H31b 1_555 1_555 109.3(4) N C4b C3b H32b 1_555 1_555 109.3(5) N H31b C3b H32b 1_555 1_555 109.5(7) N C3b C4b C5b 1_555 1_555 109.87(17) N C3b C4b H41b 1_555 1_555 109.4(4) N C3b C4b H42b 1_555 1_555 109.5(5) N C5b C4b H41b 1_555 1_555 109.4(4) N C5b C4b H42b 1_555 1_555 109.3(5) N H41b C4b H42b 1_555 1_555 109.3(7) N C4b C5b C6b 1_555 1_555 108.94(17) N C4b C5b H51b 1_555 1_555 109.6(5) N C4b C5b H52b 1_555 1_555 109.6(4) N C6b C5b H51b 1_555 1_555 109.6(5) N C6b C5b H52b 1_555 1_555 109.6(4) N H51b C5b H52b 1_555 1_555 109.5(7) N C5b C6b C7b 1_555 1_555 110.19(18) N C5b C6b H61b 1_555 1_555 109.2(5) N C5b C6b H62b 1_555 1_555 109.3(4) N C7b C6b H61b 1_555 1_555 109.4(5) N C7b C6b H62b 1_555 1_555 109.5(4) N H61b C6b H62b 1_555 1_555 109.3(7) N C6b C7b C8b 1_555 1_555 109.05(17) N C6b C7b H71b 1_555 1_555 109.6(5) N C6b C7b H72b 1_555 1_555 109.4(4) N C8b C7b H71b 1_555 1_555 109.7(5) N C8b C7b H72b 1_555 1_555 109.6(4) N H71b C7b H72b 1_555 1_555 109.5(7) N C7b C8b C9b 1_555 1_555 110.47(18) N C7b C8b H81b 1_555 1_555 109.2(5) N C7b C8b H82b 1_555 1_555 109.3(5) N C9b C8b H81b 1_555 1_555 109.3(5) N C9b C8b H82b 1_555 1_555 109.4(4) N H81b C8b H82b 1_555 1_555 109.3(7) N C8b C9b C10b 1_555 1_555 109.37(18) N C8b C9b H91b 1_555 1_555 109.5(5) N C8b C9b H92b 1_555 1_555 109.4(4) N C10b C9b H91b 1_555 1_555 109.5(5) N C10b C9b H92b 1_555 1_555 109.6(5) N H91b C9b H92b 1_555 1_555 109.4(7) N C9b C10b C11b 1_555 1_555 110.12(18) N C9b C10b H101b 1_555 1_555 109.4(4) N C9b C10b H102b 1_555 1_555 109.4(5) N C11b C10b H101b 1_555 1_555 109.3(4) N C11b C10b H102b 1_555 1_555 109.4(5) N H101b C10b H102b 1_555 1_555 109.3(7) N C10b C11b C12b 1_555 1_555 109.81(18) N C10b C11b H111b 1_555 1_555 109.4(4) N C10b C11b H112b 1_555 1_555 109.3(5) N C12b C11b H111b 1_555 1_555 109.4(4) N C12b C11b H112b 1_555 1_555 109.4(5) N H111b C11b H112b 1_555 1_555 109.5(7) N C11b C12b C13b 1_555 1_555 110.05(18) N C11b C12b H121b 1_555 1_555 109.3(5) N C11b C12b H122b 1_555 1_555 109.3(5) N C13b C12b H121b 1_555 1_555 109.5(4) N C13b C12b H122b 1_555 1_555 109.4(5) N H121b C12b H122b 1_555 1_555 109.3(7) N C12b C13b C14b 1_555 1_555 109.80(18) N C12b C13b H131b 1_555 1_555 109.4(4) N C12b C13b H132b 1_555 1_555 109.4(5) N C14b C13b H131b 1_555 1_555 109.4(5) N C14b C13b H132b 1_555 1_555 109.4(5) N H131b C13b H132b 1_555 1_555 109.3(7) N C13b C14b C15b 1_555 1_555 110.16(18) N C13b C14b H141b 1_555 1_555 109.3(5) N C13b C14b H142b 1_555 1_555 109.2(5) N C15b C14b H141b 1_555 1_555 109.3(4) N C15b C14b H142b 1_555 1_555 109.5(5) N H141b C14b H142b 1_555 1_555 109.4(7) N C14b C15b C16b 1_555 1_555 110.33(18) N C14b C15b H151b 1_555 1_555 109.1(5) N C14b C15b H152b 1_555 1_555 109.2(4) N C16b C15b H151b 1_555 1_555 109.4(5) N C16b C15b H152b 1_555 1_555 109.5(5) N H151b C15b H152b 1_555 1_555 109.3(7) N C15b C16b C17b 1_555 1_555 110.19(18) N C15b C16b H161b 1_555 1_555 109.4(5) N C15b C16b H162b 1_555 1_555 109.3(4) N C17b C16b H161b 1_555 1_555 109.3(5) N C17b C16b H162b 1_555 1_555 109.4(4) N H161b C16b H162b 1_555 1_555 109.3(7) N C16b C17b C18b 1_555 1_555 110.49(19) N C16b C17b H171b 1_555 1_555 109.4(5) N C16b C17b H172b 1_555 1_555 109.4(4) N C18b C17b H171b 1_555 1_555 109.2(5) N C18b C17b H172b 1_555 1_555 109.2(5) N H171b C17b H172b 1_555 1_555 109.2(7) N C17b C18b H181b 1_555 1_555 109.6(5) N C17b C18b H182b 1_555 1_555 109.6(5) N C17b C18b H183b 1_555 1_555 109.5(4) N H181b C18b H182b 1_555 1_555 109.4(7) N H181b C18b H183b 1_555 1_555 109.4(6) N H182b C18b H183b 1_555 1_555 109.4(7) N C2 C3 O1c 1_555 1_555 110.5(2) N C2 C3 H31 1_555 1_555 109.3(5) N C2 C3 H32 1_555 1_555 109.4(5) N O1c C3 H31 1_555 1_555 109.2(4) N O1c C3 H32 1_555 1_555 109.2(5) N H31 C3 H32 1_555 1_555 109.2(7) N C3 O1c C1c 1_555 1_555 117.3(2) N O1c C1c C2c 1_555 1_555 110.8(2) N O1c C1c O2c 1_555 1_555 124.5(2) N C2c C1c O2c 1_555 1_555 123.6(2) N C1c C2c C3c 1_555 1_555 108.70(15) N C1c C2c H21c 1_555 1_555 109.7(4) N C1c C2c H22c 1_555 1_555 109.7(5) N C3c C2c H21c 1_555 1_555 109.6(4) N C3c C2c H22c 1_555 1_555 109.5(5) N H21c C2c H22c 1_555 1_555 109.6(6) N C2c C3c C4c 1_555 1_555 109.82(16) N C2c C3c H31c 1_555 1_555 109.4(5) N C2c C3c H32c 1_555 1_555 109.3(4) N C4c C3c H31c 1_555 1_555 109.5(5) N C4c C3c H32c 1_555 1_555 109.4(5) N H31c C3c H32c 1_555 1_555 109.4(6) N C3c C4c C5c 1_555 1_555 109.52(15) N C3c C4c H41c 1_555 1_555 109.4(5) N C3c C4c H42c 1_555 1_555 109.3(5) N C5c C4c H41c 1_555 1_555 109.6(4) N C5c C4c H42c 1_555 1_555 109.6(5) N H41c C4c H42c 1_555 1_555 109.4(5) N C4c C5c C6c 1_555 1_555 109.44(16) N C4c C5c H51c 1_555 1_555 109.5(5) N C4c C5c H52c 1_555 1_555 109.5(4) N C6c C5c H51c 1_555 1_555 109.5(5) N C6c C5c H52c 1_555 1_555 109.5(5) N H51c C5c H52c 1_555 1_555 109.3(6) N C5c C6c C7c 1_555 1_555 110.04(16) N C5c C6c H61c 1_555 1_555 109.3(5) N C5c C6c H62c 1_555 1_555 109.4(5) N C7c C6c H61c 1_555 1_555 109.4(5) N C7c C6c H62c 1_555 1_555 109.3(4) N H61c C6c H62c 1_555 1_555 109.4(6) N C6c C7c C8c 1_555 1_555 109.37(16) N C6c C7c H71c 1_555 1_555 109.4(5) N C6c C7c H72c 1_555 1_555 109.5(4) N C8c C7c H71c 1_555 1_555 109.5(5) N C8c C7c H72c 1_555 1_555 109.6(5) N H71c C7c H72c 1_555 1_555 109.4(6) N C7c C8c C9c 1_555 1_555 109.84(16) N C7c C8c H81c 1_555 1_555 109.4(5) N C7c C8c H82c 1_555 1_555 109.4(5) N C9c C8c H81c 1_555 1_555 109.4(5) N C9c C8c H82c 1_555 1_555 109.4(4) N H81c C8c H82c 1_555 1_555 109.4(6) N C8c C9c C10c 1_555 1_555 109.77(16) N C8c C9c H91c 1_555 1_555 109.3(5) N C8c C9c H92c 1_555 1_555 109.4(4) N C10c C9c H91c 1_555 1_555 109.4(5) N C10c C9c H92c 1_555 1_555 109.4(5) N H91c C9c H92c 1_555 1_555 109.5(6) N C9c C10c C11c 1_555 1_555 109.99(16) N C9c C10c H101c 1_555 1_555 109.3(5) N C9c C10c H102c 1_555 1_555 109.3(5) N C11c C10c H101c 1_555 1_555 109.4(5) N C11c C10c H102c 1_555 1_555 109.5(4) N H101c C10c H102c 1_555 1_555 109.4(6) N C10c C11c C12c 1_555 1_555 109.64(16) N C10c C11c H111c 1_555 1_555 109.4(5) N C10c C11c H112c 1_555 1_555 109.5(4) N C12c C11c H111c 1_555 1_555 109.4(5) N C12c C11c H112c 1_555 1_555 109.5(5) N H111c C11c H112c 1_555 1_555 109.4(6) N C11c C12c C13c 1_555 1_555 110.11(16) N C11c C12c H121c 1_555 1_555 109.2(5) N C11c C12c H122c 1_555 1_555 109.3(5) N C13c C12c H121c 1_555 1_555 109.4(5) N C13c C12c H122c 1_555 1_555 109.4(4) N H121c C12c H122c 1_555 1_555 109.4(6) N C12c C13c C14c 1_555 1_555 109.90(17) N C12c C13c H131c 1_555 1_555 109.3(5) N C12c C13c H132c 1_555 1_555 109.2(4) N C14c C13c H131c 1_555 1_555 109.5(5) N C14c C13c H132c 1_555 1_555 109.5(5) N H131c C13c H132c 1_555 1_555 109.4(6) N C13c C14c C15c 1_555 1_555 110.31(17) N C13c C14c H141c 1_555 1_555 109.2(5) N C13c C14c H142c 1_555 1_555 109.3(5) N C15c C14c H141c 1_555 1_555 109.3(5) N C15c C14c H142c 1_555 1_555 109.5(4) N H141c C14c H142c 1_555 1_555 109.3(6) N C14c C15c C16c 1_555 1_555 110.30(17) N C14c C15c H151c 1_555 1_555 109.3(5) N C14c C15c H152c 1_555 1_555 109.4(4) N C16c C15c H151c 1_555 1_555 109.3(5) N C16c C15c H152c 1_555 1_555 109.3(5) N H151c C15c H152c 1_555 1_555 109.2(6) N C15c C16c C17c 1_555 1_555 110.17(17) N C15c C16c H161c 1_555 1_555 109.4(5) N C15c C16c H162c 1_555 1_555 109.4(5) N C17c C16c H161c 1_555 1_555 109.3(5) N C17c C16c H162c 1_555 1_555 109.2(4) N H161c C16c H162c 1_555 1_555 109.3(6) N C16c C17c C18c 1_555 1_555 110.01(18) N C16c C17c H171c 1_555 1_555 109.4(5) N C16c C17c H172c 1_555 1_555 109.4(4) N C18c C17c H171c 1_555 1_555 109.3(5) N C18c C17c H172c 1_555 1_555 109.3(5) N H171c C17c H172c 1_555 1_555 109.3(6) N C17c C18c H181c 1_555 1_555 109.5(5) N C17c C18c H182c 1_555 1_555 109.5(5) N C17c C18c H183c 1_555 1_555 109.4(4) N H181c C18c H182c 1_555 1_555 109.4(7) N H181c C18c H183c 1_555 1_555 109.6(6) N H182c C18c H183c 1_555 1_555 109.4(7) N _cod_database_code 2104071