#------------------------------------------------------------------------------ #$Date: 2008-02-24 08:42:19 +0100 (Sun, 24 Feb 2008) $ #$Revision: 156 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100695.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2100695 loop_ _publ_author_name 'van Mechelen, Jan B.' 'Peschar, Rene.' 'Schenk, Henk.' _publ_contact_author_address ; Universiteit van Amsterdam Van 't Hoff Institute for Molecular Sciences (HIMS) Faculty of Science (FNWI) Valckenierstraat 65 1018 XE Amsterdam The Netherlands ; _publ_contact_author_email janvm@science.uva.nl _publ_contact_author_fax '+31 20 5256940' _publ_contact_author_name 'Jan B. van Mechelen' _publ_contact_author_phone '+31 20 5257041' _publ_section_title 'Crystal structures of mono-unsaturated triacylglycerols I: the \b1-polymorph' _publ_section_title_footnote ' ?' _journal_coeditor_code DR5011 _journal_date_accepted 2006-09-12 _journal_date_recd_electronic 2006-07-14 _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1121 _journal_page_last 1130 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C55 H104 O6' _chemical_formula_structural 'C55 H104 O6' _chemical_formula_sum 'C55 H104 O6' _chemical_formula_weight 861.43 _chemical_melting_point 311.5 _chemical_name_common 'POS beta1' _chemical_name_systematic 1-palmitoyl-2-oleoyl-3-stearoylglycerol _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 88.7912(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.44501(6) _cell_length_b 125.976(6) _cell_length_c 8.19539(15) _cell_volume 5620.3(3) _computing_structure_refinement GSAS _diffrn_ambient_temperature 294 _diffrn_radiation_wavelength 0.75003 _exptl_crystal_density_diffrn 1.018 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.64 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 532 _refine_ls_number_restraints 532 _refine_ls_shift/su_max 0.43 _refine_ls_shift/su_mean 0.01 _[local]_cod_data_source_file dr5011.cif loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,+z+1/2 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 0.5990(3) 0.149752(12) 0.6327(5) 0.0253 Uiso 1.0 C C1a 0.66958(19) 0.139953(10) 0.6716(4) 0.0253 Uiso 1.0 C C2a 0.4527(2) 0.133000(11) 0.7121(2) 0.0253 Uiso 1.0 O O2a 0.8786(3) 0.13696(2) 0.6648(11) 0.0253 Uiso 1.0 C C3a 0.5352(2) 0.123217(11) 0.8056(2) 0.0253 Uiso 1.0 C C4a 0.3143(2) 0.116318(11) 0.8511(2) 0.0253 Uiso 1.0 C C5a 0.3968(2) 0.106563(11) 0.9451(2) 0.0253 Uiso 1.0 C C6a 0.1763(2) 0.099601(11) 0.9884(2) 0.0253 Uiso 1.0 C C7a 0.2588(2) 0.089857(11) 1.0826(2) 0.0253 Uiso 1.0 C C8a 0.0380(2) 0.083003(11) 1.1298(2) 0.0253 Uiso 1.0 C C9a 0.1218(2) 0.073263(11) 1.2235(2) 0.0253 Uiso 1.0 C C10a -0.0972(2) 0.066236(11) 1.2679(2) 0.0253 Uiso 1.0 C C11a -0.0111(2) 0.056490(11) 1.3608(2) 0.0253 Uiso 1.0 C C12a -0.2293(2) 0.049521(11) 1.4092(2) 0.0253 Uiso 1.0 C C13a -0.1418(2) 0.039875(11) 1.5040(2) 0.0253 Uiso 1.0 C C14a -0.3591(2) 0.032858(11) 1.5527(2) 0.0253 Uiso 1.0 C C15a -0.2694(2) 0.023005(11) 1.6412(2) 0.0253 Uiso 1.0 C C16a -0.4854(3) 0.015807(13) 1.6849(2) 0.0253 Uiso 1.0 C C1 0.7933(3) 0.157462(11) 0.5955(2) 0.0253 Uiso 1.0 C C2 0.7048(3) 0.165554(10) 0.47594(16) 0.0253 Uiso 1.0 O O1b 0.8931(3) 0.173674(12) 0.4481(3) 0.0253 Uiso 1.0 C C1b 0.8286(2) 0.182181(9) 0.3625(2) 0.0253 Uiso 1.0 C C2b 1.0336(3) 0.190143(11) 0.35258(18) 0.0253 Uiso 1.0 O O2b 0.6242(3) 0.18383(2) 0.3168(5) 0.0253 Uiso 1.0 C C3b 0.9901(3) 0.197929(11) 0.21389(17) 0.0253 Uiso 1.0 C C4b 1.1576(3) 0.207544(11) 0.23045(17) 0.0253 Uiso 1.0 C C5b 1.1226(3) 0.215109(11) 0.08769(17) 0.0253 Uiso 1.0 C C6b 1.2986(3) 0.224461(11) 0.10032(17) 0.0253 Uiso 1.0 C C7b 1.2619(3) 0.232129(10) -0.04077(17) 0.0253 Uiso 1.0 C C8b 1.4218(3) 0.241931(10) -0.01894(16) 0.0253 Uiso 1.0 C C9b 1.4179(8) 0.248669(10) -0.16986(15) 0.0253 Uiso 1.0 C C10b 1.3977(8) 0.259102(10) -0.15785(15) 0.0253 Uiso 1.0 C C11b 1.3543(3) 0.264232(10) 0.00564(15) 0.0253 Uiso 1.0 C C12b 1.2301(3) 0.274961(10) -0.01615(16) 0.0253 Uiso 1.0 C C13b 1.2270(3) 0.281096(10) 0.14396(16) 0.0253 Uiso 1.0 C C14b 1.0922(3) 0.291586(10) 0.12307(16) 0.0253 Uiso 1.0 C C15b 1.0952(3) 0.297921(10) 0.28130(16) 0.0253 Uiso 1.0 C C16b 0.9661(3) 0.308531(10) 0.25835(16) 0.0253 Uiso 1.0 C C17b 0.9690(3) 0.314903(10) 0.41621(16) 0.0253 Uiso 1.0 C C18b 0.8372(3) 0.325445(11) 0.3936(2) 0.0253 Uiso 1.0 C C3 0.6468(3) 0.160310(12) 0.31697(18) 0.0253 Uiso 1.0 O O1c 0.8675(3) 0.155334(15) 0.2469(2) 0.0253 Uiso 1.0 C C1c 0.8355(2) 0.148526(10) 0.12492(16) 0.0253 Uiso 1.0 C C2c 1.0362(3) 0.140353(11) 0.11797(16) 0.0253 Uiso 1.0 O O2c 0.6792(4) 0.14941(2) 0.0247(3) 0.0253 Uiso 1.0 C C3c 1.0322(3) 0.133750(10) 0.27372(16) 0.0253 Uiso 1.0 C C4c 0.9093(3) 0.123091(10) 0.24364(17) 0.0253 Uiso 1.0 C C5c 0.9620(3) 0.115474(11) 0.38294(17) 0.0253 Uiso 1.0 C C6c 0.7619(3) 0.107048(11) 0.39515(18) 0.0253 Uiso 1.0 C C7c 0.8239(3) 0.098965(11) 0.52614(18) 0.0253 Uiso 1.0 C C8c 0.6222(3) 0.090614(10) 0.53912(18) 0.0253 Uiso 1.0 C C9c 0.6814(3) 0.082604(11) 0.67178(18) 0.0253 Uiso 1.0 C C10c 0.4829(3) 0.074106(11) 0.68086(18) 0.0253 Uiso 1.0 C C11c 0.5424(3) 0.065967(11) 0.81162(18) 0.0253 Uiso 1.0 C C12c 0.3410(3) 0.057584(11) 0.82103(18) 0.0253 Uiso 1.0 C C13c 0.3983(3) 0.049373(11) 0.95120(18) 0.0253 Uiso 1.0 C C14c 0.1968(3) 0.040986(11) 0.95837(18) 0.0253 Uiso 1.0 C C15c 0.2536(3) 0.032713(11) 1.08770(18) 0.0253 Uiso 1.0 C C16c 0.0569(3) 0.024107(11) 1.09034(18) 0.0253 Uiso 1.0 C C17c 0.1102(3) 0.015993(11) 1.22287(18) 0.0253 Uiso 1.0 C C18c -0.0940(3) 0.007738(12) 1.2323(2) 0.0253 Uiso 1.0 H H161a -0.6417(7) 0.01926(3) 1.6512(5) 0.0507 Uiso 1.0 H H162a -0.4656(8) 0.00887(3) 1.6268(5) 0.0507 Uiso 1.0 H H163a -0.4910(8) 0.01455(3) 1.8054(4) 0.0507 Uiso 1.0 H H151a -0.1855(8) 0.02518(3) 1.7433(4) 0.0507 Uiso 1.0 H H152a -0.1507(7) 0.01906(3) 1.5688(5) 0.0507 Uiso 1.0 H H141a -0.4480(8) 0.03067(3) 1.4527(4) 0.0507 Uiso 1.0 H H142a -0.4734(7) 0.03692(3) 1.6266(5) 0.0507 Uiso 1.0 H H131a -0.0572(8) 0.04230(3) 1.6045(4) 0.0507 Uiso 1.0 H H132a -0.0239(7) 0.03571(3) 1.4341(5) 0.0507 Uiso 1.0 H H121a -0.3139(8) 0.04711(3) 1.3087(4) 0.0507 Uiso 1.0 H H122a -0.3468(7) 0.05371(3) 1.4792(5) 0.0507 Uiso 1.0 H H111a 0.0749(8) 0.05881(3) 1.4613(4) 0.0507 Uiso 1.0 H H112a 0.1052(7) 0.05232(3) 1.2897(5) 0.0507 Uiso 1.0 H H101a -0.1794(8) 0.06393(3) 1.1659(4) 0.0507 Uiso 1.0 H H102a -0.2163(7) 0.07033(3) 1.3379(5) 0.0507 Uiso 1.0 H H91a 0.2035(8) 0.07559(3) 1.3256(4) 0.0507 Uiso 1.0 H H92a 0.2412(7) 0.06914(3) 1.1543(5) 0.0507 Uiso 1.0 H H81a -0.0469(8) 0.08069(3) 1.0288(4) 0.0507 Uiso 1.0 H H82a -0.0784(7) 0.08722(3) 1.1999(5) 0.0507 Uiso 1.0 H H71a 0.3435(8) 0.09217(3) 1.1836(4) 0.0507 Uiso 1.0 H H72a 0.3754(7) 0.08562(3) 1.0127(5) 0.0507 Uiso 1.0 H H61a 0.0956(8) 0.09729(3) 0.8860(4) 0.0507 Uiso 1.0 H H62a 0.0568(7) 0.10375(3) 1.0572(5) 0.0507 Uiso 1.0 H H51a 0.4777(8) 0.10886(3) 1.0476(4) 0.0507 Uiso 1.0 H H52a 0.5162(7) 0.10241(3) 0.8762(5) 0.0507 Uiso 1.0 H H41a 0.2312(8) 0.11401(3) 0.7495(4) 0.0507 Uiso 1.0 H H42a 0.1966(7) 0.12051(3) 0.9207(5) 0.0507 Uiso 1.0 H H31a 0.6526(7) 0.11903(3) 0.7358(5) 0.0507 Uiso 1.0 H H32a 0.6187(8) 0.12550(3) 0.9073(4) 0.0507 Uiso 1.0 H H21a 0.3314(7) 0.13708(3) 0.7805(5) 0.0507 Uiso 1.0 H H22a 0.3738(8) 0.13072(3) 0.6087(4) 0.0507 Uiso 1.0 H H11 0.8412(8) 0.16112(3) 0.6984(4) 0.0507 Uiso 1.0 H H12 0.9393(7) 0.15369(3) 0.5477(5) 0.0507 Uiso 1.0 H H181b 0.7815(8) 0.32605(3) 0.2786(4) 0.0507 Uiso 1.0 H H182b 0.6915(7) 0.32581(3) 0.4698(5) 0.0507 Uiso 1.0 H H183b 0.9519(7) 0.33141(3) 0.4178(5) 0.0507 Uiso 1.0 H H171b 1.1428(6) 0.31628(3) 0.4468(5) 0.0507 Uiso 1.0 H H172b 0.8843(8) 0.31077(3) 0.5051(5) 0.0507 Uiso 1.0 H H161b 0.7922(6) 0.30724(3) 0.2270(5) 0.0507 Uiso 1.0 H H162b 1.0526(8) 0.31263(3) 0.1698(5) 0.0507 Uiso 1.0 H H151b 1.2691(6) 0.29921(3) 0.3128(5) 0.0507 Uiso 1.0 H H152b 1.0085(8) 0.29381(3) 0.3696(5) 0.0507 Uiso 1.0 H H141b 0.9182(6) 0.29014(3) 0.0932(5) 0.0507 Uiso 1.0 H H142b 1.1747(8) 0.29578(3) 0.0341(5) 0.0507 Uiso 1.0 H H131b 1.3996(6) 0.28253(3) 0.1769(5) 0.0507 Uiso 1.0 H H132b 1.1414(8) 0.27679(3) 0.2305(5) 0.0507 Uiso 1.0 H H121b 1.0575(6) 0.27384(3) -0.0518(5) 0.0507 Uiso 1.0 H H122b 1.3222(7) 0.27914(3) -0.1012(5) 0.0507 Uiso 1.0 H H111b 1.2464(7) 0.25956(3) 0.0750(5) 0.0507 Uiso 1.0 H H112b 1.5151(7) 0.26527(3) 0.0602(5) 0.0507 Uiso 1.0 H H101b 1.396(3) 0.26354(3) -0.2590(4) 0.0507 Uiso 1.0 H H91b 1.446(3) 0.24532(3) -0.2793(4) 0.0507 Uiso 1.0 H H81b 1.5944(6) 0.23967(3) 0.0017(5) 0.0507 Uiso 1.0 H H82b 1.3580(8) 0.24615(3) 0.0763(5) 0.0507 Uiso 1.0 H H71b 1.0855(6) 0.23431(3) -0.0434(5) 0.0507 Uiso 1.0 H H72b 1.3086(8) 0.22854(3) -0.1458(4) 0.0507 Uiso 1.0 H H61b 1.4716(6) 0.22179(3) 0.0967(5) 0.0507 Uiso 1.0 H H62b 1.2670(8) 0.22825(3) 0.2059(4) 0.0507 Uiso 1.0 H H51b 0.9496(6) 0.21779(3) 0.0897(5) 0.0507 Uiso 1.0 H H52b 1.1559(8) 0.21125(3) -0.0171(4) 0.0507 Uiso 1.0 H H41b 1.1167(8) 0.21131(3) 0.3350(4) 0.0507 Uiso 1.0 H H42b 1.3325(6) 0.20513(3) 0.2315(5) 0.0507 Uiso 1.0 H H31b 1.0257(8) 0.19434(3) 0.1071(4) 0.0507 Uiso 1.0 H H32b 0.8149(6) 0.20031(3) 0.2180(5) 0.0507 Uiso 1.0 H H21b 1.0408(8) 0.19412(3) 0.4580(4) 0.0507 Uiso 1.0 H H22b 1.1928(7) 0.18636(3) 0.3324(5) 0.0507 Uiso 1.0 H H21 0.5513(7) 0.16896(3) 0.5199(7) 0.0507 Uiso 1.0 H H181c -0.2177(7) 0.00928(3) 1.1469(5) 0.0507 Uiso 1.0 H H182c -0.0228(8) 0.00051(3) 1.2135(5) 0.0507 Uiso 1.0 H H183c -0.1757(8) 0.00800(4) 1.3427(4) 0.0507 Uiso 1.0 H H171c 0.1212(8) 0.01969(3) 1.3305(4) 0.0507 Uiso 1.0 H H172c 0.2700(7) 0.01238(3) 1.1969(5) 0.0507 Uiso 1.0 H H161c 0.0557(8) 0.02047(3) 0.9818(4) 0.0507 Uiso 1.0 H H162c -0.1074(6) 0.02742(3) 1.1127(5) 0.0507 Uiso 1.0 H H151c 0.2579(8) 0.03622(3) 1.1971(4) 0.0507 Uiso 1.0 H H152c 0.4172(6) 0.02943(3) 1.0622(5) 0.0507 Uiso 1.0 H H141c 0.1861(8) 0.03743(3) 0.8496(4) 0.0507 Uiso 1.0 H H142c 0.0360(6) 0.04446(3) 0.9861(5) 0.0507 Uiso 1.0 H H131c 0.4083(8) 0.05296(3) 1.0597(4) 0.0507 Uiso 1.0 H H132c 0.5592(6) 0.04590(3) 0.9240(5) 0.0507 Uiso 1.0 H H121c 0.3292(8) 0.05397(3) 0.7129(4) 0.0507 Uiso 1.0 H H122c 0.1806(6) 0.06108(3) 0.8489(5) 0.0507 Uiso 1.0 H H111c 0.5540(8) 0.06961(3) 0.9195(4) 0.0507 Uiso 1.0 H H112c 0.7029(7) 0.06249(3) 0.7837(5) 0.0507 Uiso 1.0 H H101c 0.4731(8) 0.07047(3) 0.5728(4) 0.0507 Uiso 1.0 H H102c 0.3213(6) 0.07751(3) 0.7081(5) 0.0507 Uiso 1.0 H H91c 0.6898(13) 0.08632(3) 0.7792(4) 0.0507 Uiso 1.0 H H92c 0.8436(7) 0.07921(3) 0.6462(7) 0.0507 Uiso 1.0 H H81c 0.6091(8) 0.08686(3) 0.4322(4) 0.0507 Uiso 1.0 H H82c 0.4623(6) 0.09415(3) 0.5667(5) 0.0507 Uiso 1.0 H H71c 0.8386(8) 0.10266(3) 0.6334(4) 0.0507 Uiso 1.0 H H72c 0.9834(7) 0.09545(3) 0.4969(5) 0.0507 Uiso 1.0 H H61c 0.7487(8) 0.10336(3) 0.2878(4) 0.0507 Uiso 1.0 H H62c 0.6016(6) 0.11051(3) 0.4239(5) 0.0507 Uiso 1.0 H H51c 0.9668(8) 0.11952(3) 0.4877(4) 0.0507 Uiso 1.0 H H52c 1.1243(6) 0.11196(3) 0.3622(5) 0.0507 Uiso 1.0 H H41c 0.9746(8) 0.12002(3) 0.1389(4) 0.0507 Uiso 1.0 H H42c 0.7278(6) 0.12414(3) 0.2361(5) 0.0507 Uiso 1.0 H H31c 1.2044(6) 0.13254(3) 0.3092(5) 0.0507 Uiso 1.0 H H32c 0.9389(7) 0.13765(3) 0.3613(5) 0.0507 Uiso 1.0 H H21c 1.0126(8) 0.13560(3) 0.0219(4) 0.0507 Uiso 1.0 H H22c 1.1991(7) 0.14398(3) 0.1073(8) 0.0507 Uiso 1.0 H H31 0.5839(8) 0.16574(3) 0.2392(4) 0.0507 Uiso 1.0 H H32 0.5182(7) 0.15478(3) 0.3371(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 1.333(2) N O1a C1 1_555 1.464(2) N C1a O1a 1_555 1.333(2) N C1a C2a 1_555 1.5018(18) N C1a O2a 1_555 1.199(2) N C2a C1a 1_555 1.5018(18) N C2a C3a 1_555 1.524(2) N C2a H21a 1_555 1.000(4) N C2a H22a 1_555 1.000(4) N O2a C1a 1_555 1.199(2) N C3a C2a 1_555 1.524(2) N C3a C4a 1_555 1.5236(18) N C3a H31a 1_555 1.000(4) N C3a H32a 1_555 1.000(4) N C4a C3a 1_555 1.5236(18) N C4a C5a 1_555 1.523(2) N C4a H41a 1_555 1.000(4) N C4a H42a 1_555 1.000(4) N C5a C4a 1_555 1.523(2) N C5a C6a 1_555 1.5224(18) N C5a H51a 1_555 1.000(4) N C5a H52a 1_555 1.000(4) N C6a C5a 1_555 1.5224(18) N C6a C7a 1_555 1.523(2) N C6a H61a 1_555 1.000(4) N C6a H62a 1_555 1.000(4) N C7a C6a 1_555 1.523(2) N C7a C8a 1_555 1.5235(18) N C7a H71a 1_555 1.000(4) N C7a H72a 1_555 1.000(4) N C8a C7a 1_555 1.5235(18) N C8a C9a 1_555 1.523(2) N C8a H81a 1_555 1.000(4) N C8a H82a 1_555 1.000(4) N C9a C8a 1_555 1.523(2) N C9a C10a 1_555 1.5231(18) N C9a H91a 1_555 1.000(4) N C9a H92a 1_555 1.000(4) N C10a C9a 1_555 1.5231(18) N C10a C11a 1_555 1.524(2) N C10a H101a 1_555 1.000(4) N C10a H102a 1_555 1.000(4) N C11a C10a 1_555 1.524(2) N C11a C12a 1_555 1.5235(18) N C11a H111a 1_555 0.999(4) N C11a H112a 1_555 1.000(4) N C12a C11a 1_555 1.5235(18) N C12a C13a 1_555 1.524(2) N C12a H121a 1_555 1.000(4) N C12a H122a 1_555 1.000(4) N C13a C12a 1_555 1.524(2) N C13a C14a 1_555 1.5236(18) N C13a H131a 1_555 1.000(4) N C13a H132a 1_555 1.000(4) N C14a C13a 1_555 1.5236(18) N C14a C15a 1_555 1.523(2) N C14a H141a 1_555 1.000(4) N C14a H142a 1_555 1.000(4) N C15a C14a 1_555 1.523(2) N C15a C16a 1_555 1.522(2) N C15a H151a 1_555 1.000(4) N C15a H152a 1_555 1.000(4) N C16a C15a 1_555 1.522(2) N C16a H161a 1_555 1.000(4) N C16a H162a 1_555 1.000(4) N C16a H163a 1_555 1.000(4) N C1 O1a 1_555 1.464(2) N C1 C2 1_555 1.501(2) N C1 H11 1_555 1.000(4) N C1 H12 1_555 0.999(4) N C2 C1 1_555 1.501(2) N C2 O1b 1_555 1.463(2) N C2 C3 1_555 1.500(2) N C2 H21 1_555 1.000(4) N O1b C2 1_555 1.463(2) N O1b C1b 1_555 1.332(2) N C1b O1b 1_555 1.332(2) N C1b C2b 1_555 1.5013(17) N C1b O2b 1_555 1.200(2) N C2b C1b 1_555 1.5013(17) N C2b C3b 1_555 1.5235(19) N C2b H21b 1_555 1.000(4) N C2b H22b 1_555 1.000(4) N O2b C1b 1_555 1.200(2) N C3b C2b 1_555 1.5235(19) N C3b C4b 1_555 1.5238(19) N C3b H31b 1_555 1.000(4) N C3b H32b 1_555 1.000(4) N C4b C3b 1_555 1.5238(19) N C4b C5b 1_555 1.5241(19) N C4b H41b 1_555 1.001(4) N C4b H42b 1_555 1.000(4) N C5b C4b 1_555 1.5241(19) N C5b C6b 1_555 1.5236(19) N C5b H51b 1_555 1.000(4) N C5b H52b 1_555 1.000(4) N C6b C5b 1_555 1.5236(19) N C6b C7b 1_555 1.5231(19) N C6b H61b 1_555 1.000(4) N C6b H62b 1_555 1.000(4) N C7b C6b 1_555 1.5231(19) N C7b C8b 1_555 1.5236(19) N C7b H71b 1_555 1.000(4) N C7b H72b 1_555 1.000(4) N C8b C7b 1_555 1.5236(19) N C8b C9b 1_555 1.5007(18) N C8b H81b 1_555 1.000(4) N C8b H82b 1_555 1.000(4) N C9b C8b 1_555 1.5007(18) N C9b C10b 1_555 1.3224(18) N C9b H91b 1_555 1.000(4) N C10b C9b 1_555 1.3224(18) N C10b C11b 1_555 1.5018(19) N C10b H101b 1_555 1.000(4) N C11b C10b 1_555 1.5018(19) N C11b C12b 1_555 1.5235(19) N C11b H111b 1_555 1.000(4) N C11b H112b 1_555 1.000(4) N C12b C11b 1_555 1.5235(19) N C12b C13b 1_555 1.5226(18) N C12b H121b 1_555 1.000(4) N C12b H122b 1_555 1.000(4) N C13b C12b 1_555 1.5226(18) N C13b C14b 1_555 1.5230(19) N C13b H131b 1_555 1.000(4) N C13b H132b 1_555 1.000(4) N C14b C13b 1_555 1.5230(19) N C14b C15b 1_555 1.5230(18) N C14b H141b 1_555 1.000(4) N C14b H142b 1_555 1.000(4) N C15b C14b 1_555 1.5230(18) N C15b C16b 1_555 1.5235(19) N C15b H151b 1_555 1.000(4) N C15b H152b 1_555 1.000(4) N C16b C15b 1_555 1.5235(19) N C16b C17b 1_555 1.5229(18) N C16b H161b 1_555 1.000(4) N C16b H162b 1_555 1.000(4) N C17b C16b 1_555 1.5229(18) N C17b C18b 1_555 1.523(2) N C17b H171b 1_555 1.000(4) N C17b H172b 1_555 1.000(4) N C18b C17b 1_555 1.523(2) N C18b H181b 1_555 0.999(4) N C18b H182b 1_555 1.000(4) N C18b H183b 1_555 1.000(4) N C3 C2 1_555 1.500(2) N C3 O1c 1_555 1.462(2) N C3 H31 1_555 1.000(4) N C3 H32 1_555 0.999(4) N O1c C3 1_555 1.462(2) N O1c C1c 1_555 1.331(2) N C1c O1c 1_555 1.331(2) N C1c C2c 1_555 1.5017(19) N C1c O2c 1_555 1.201(3) N C2c C1c 1_555 1.5017(19) N C2c C3c 1_555 1.5233(18) N C2c H21c 1_555 0.999(4) N C2c H22c 1_555 1.000(4) N O2c C1c 1_555 1.201(3) N C3c C2c 1_555 1.5233(18) N C3c C4c 1_555 1.5227(19) N C3c H31c 1_555 1.000(4) N C3c H32c 1_555 0.999(4) N C4c C3c 1_555 1.5227(19) N C4c C5c 1_555 1.5232(19) N C4c H41c 1_555 1.000(4) N C4c H42c 1_555 1.000(4) N C5c C4c 1_555 1.5232(19) N C5c C6c 1_555 1.5226(19) N C5c H51c 1_555 0.999(4) N C5c H52c 1_555 1.000(4) N C6c C5c 1_555 1.5226(19) N C6c C7c 1_555 1.523(2) N C6c H61c 1_555 0.999(4) N C6c H62c 1_555 1.000(4) N C7c C6c 1_555 1.523(2) N C7c C8c 1_555 1.5226(19) N C7c H71c 1_555 0.999(4) N C7c H72c 1_555 1.000(4) N C8c C7c 1_555 1.5226(19) N C8c C9c 1_555 1.523(2) N C8c H81c 1_555 1.000(4) N C8c H82c 1_555 1.000(4) N C9c C8c 1_555 1.523(2) N C9c C10c 1_555 1.5220(19) N C9c H91c 1_555 0.999(4) N C9c H92c 1_555 1.000(4) N C10c C9c 1_555 1.5220(19) N C10c C11c 1_555 1.523(2) N C10c H101c 1_555 0.999(4) N C10c H102c 1_555 1.000(4) N C11c C10c 1_555 1.523(2) N C11c C12c 1_555 1.5233(19) N C11c H111c 1_555 0.999(4) N C11c H112c 1_555 1.000(4) N C12c C11c 1_555 1.5233(19) N C12c C13c 1_555 1.523(2) N C12c H121c 1_555 1.000(4) N C12c H122c 1_555 1.000(4) N C13c C12c 1_555 1.523(2) N C13c C14c 1_555 1.5238(19) N C13c H131c 1_555 1.000(4) N C13c H132c 1_555 1.000(4) N C14c C13c 1_555 1.5238(19) N C14c C15c 1_555 1.523(2) N C14c H141c 1_555 1.000(4) N C14c H142c 1_555 1.000(4) N C15c C14c 1_555 1.523(2) N C15c C16c 1_555 1.5239(19) N C15c H151c 1_555 1.000(4) N C15c H152c 1_555 1.000(4) N C16c C15c 1_555 1.5239(19) N C16c C17c 1_555 1.524(2) N C16c H161c 1_555 1.001(4) N C16c H162c 1_555 1.000(4) N C17c C16c 1_555 1.524(2) N C17c C18c 1_555 1.523(2) N C17c H171c 1_555 1.000(4) N C17c H172c 1_555 1.001(4) N C18c C17c 1_555 1.523(2) N C18c H181c 1_555 1.000(4) N C18c H182c 1_555 1.000(4) N C18c H183c 1_555 1.001(4) N H161a C16a 1_555 1.000(4) N H162a C16a 1_555 1.000(4) N H163a C16a 1_555 1.000(4) N H151a C15a 1_555 1.000(4) N H152a C15a 1_555 1.000(4) N H141a C14a 1_555 1.000(4) N H142a C14a 1_555 1.000(4) N H131a C13a 1_555 1.000(4) N H132a C13a 1_555 1.000(4) N H121a C12a 1_555 1.000(4) N H122a C12a 1_555 1.000(4) N H111a C11a 1_555 0.999(4) N H112a C11a 1_555 1.000(4) N H101a C10a 1_555 1.000(4) N H102a C10a 1_555 1.000(4) N H91a C9a 1_555 1.000(4) N H92a C9a 1_555 1.000(4) N H81a C8a 1_555 1.000(4) N H82a C8a 1_555 1.000(4) N H71a C7a 1_555 1.000(4) N H72a C7a 1_555 1.000(4) N H61a C6a 1_555 1.000(4) N H62a C6a 1_555 1.000(4) N H51a C5a 1_555 1.000(4) N H52a C5a 1_555 1.000(4) N H41a C4a 1_555 1.000(4) N H42a C4a 1_555 1.000(4) N H31a C3a 1_555 1.000(4) N H32a C3a 1_555 1.000(4) N H21a C2a 1_555 1.000(4) N H22a C2a 1_555 1.000(4) N H11 C1 1_555 1.000(4) N H12 C1 1_555 0.999(4) N H181b C18b 1_555 0.999(4) N H182b C18b 1_555 1.000(4) N H183b C18b 1_555 1.000(4) N H171b C17b 1_555 1.000(4) N H172b C17b 1_555 1.000(4) N H161b C16b 1_555 1.000(4) N H162b C16b 1_555 1.000(4) N H151b C15b 1_555 1.000(4) N H152b C15b 1_555 1.000(4) N H141b C14b 1_555 1.000(4) N H142b C14b 1_555 1.000(4) N H131b C13b 1_555 1.000(4) N H132b C13b 1_555 1.000(4) N H121b C12b 1_555 1.000(4) N H122b C12b 1_555 1.000(4) N H111b C11b 1_555 1.000(4) N H112b C11b 1_555 1.000(4) N H101b C10b 1_555 1.000(4) N H91b C9b 1_555 1.000(4) N H81b C8b 1_555 1.000(4) N H82b C8b 1_555 1.000(4) N H71b C7b 1_555 1.000(4) N H72b C7b 1_555 1.000(4) N H61b C6b 1_555 1.000(4) N H62b C6b 1_555 1.000(4) N H51b C5b 1_555 1.000(4) N H52b C5b 1_555 1.000(4) N H41b C4b 1_555 1.001(4) N H42b C4b 1_555 1.000(4) N H31b C3b 1_555 1.000(4) N H32b C3b 1_555 1.000(4) N H21b C2b 1_555 1.000(4) N H22b C2b 1_555 1.000(4) N H21 C2 1_555 1.000(4) N H181c C18c 1_555 1.000(4) N H182c C18c 1_555 1.000(4) N H183c C18c 1_555 1.001(4) N H171c C17c 1_555 1.000(4) N H172c C17c 1_555 1.001(4) N H161c C16c 1_555 1.001(4) N H162c C16c 1_555 1.000(4) N H151c C15c 1_555 1.000(4) N H152c C15c 1_555 1.000(4) N H141c C14c 1_555 1.000(4) N H142c C14c 1_555 1.000(4) N H131c C13c 1_555 1.000(4) N H132c C13c 1_555 1.000(4) N H121c C12c 1_555 1.000(4) N H122c C12c 1_555 1.000(4) N H111c C11c 1_555 0.999(4) N H112c C11c 1_555 1.000(4) N H101c C10c 1_555 0.999(4) N H102c C10c 1_555 1.000(4) N H91c C9c 1_555 0.999(4) N H92c C9c 1_555 1.000(4) N H81c C8c 1_555 1.000(4) N H82c C8c 1_555 1.000(4) N H71c C7c 1_555 0.999(4) N H72c C7c 1_555 1.000(4) N H61c C6c 1_555 0.999(4) N H62c C6c 1_555 1.000(4) N H51c C5c 1_555 0.999(4) N H52c C5c 1_555 1.000(4) N H41c C4c 1_555 1.000(4) N H42c C4c 1_555 1.000(4) N H31c C3c 1_555 1.000(4) N H32c C3c 1_555 0.999(4) N H21c C2c 1_555 0.999(4) N H22c C2c 1_555 1.000(4) N H31 C3 1_555 1.000(4) N H32 C3 1_555 0.999(4) 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_555 116.97(12) N O1a C1a C2a 1_555 1_555 111.32(11) N O1a C1a O2a 1_555 1_555 123.9(2) N C2a C1a O2a 1_555 1_555 124.6(2) N C1a C2a C3a 1_555 1_555 110.12(12) N C1a C2a H21a 1_555 1_555 109.4(3) N C1a C2a H22a 1_555 1_555 109.3(3) N C3a C2a H21a 1_555 1_555 109.4(3) N C3a C2a H22a 1_555 1_555 109.3(3) N H21a C2a H22a 1_555 1_555 109.4(3) N C2a C3a C4a 1_555 1_555 110.17(11) N C2a C3a H31a 1_555 1_555 109.3(3) N C2a C3a H32a 1_555 1_555 109.3(3) N C4a C3a H31a 1_555 1_555 109.3(3) N C4a C3a H32a 1_555 1_555 109.3(3) N H31a C3a H32a 1_555 1_555 109.4(3) N C3a C4a C5a 1_555 1_555 110.15(11) N C3a C4a H41a 1_555 1_555 109.3(3) N C3a C4a H42a 1_555 1_555 109.4(3) N C5a C4a H41a 1_555 1_555 109.3(3) N C5a C4a H42a 1_555 1_555 109.3(3) N H41a C4a H42a 1_555 1_555 109.4(3) N C4a C5a C6a 1_555 1_555 110.09(11) N C4a C5a H51a 1_555 1_555 109.4(3) N C4a C5a H52a 1_555 1_555 109.4(3) N C6a C5a H51a 1_555 1_555 109.3(3) N C6a C5a H52a 1_555 1_555 109.3(3) N H51a C5a H52a 1_555 1_555 109.4(3) N C5a C6a C7a 1_555 1_555 110.06(11) N C5a C6a H61a 1_555 1_555 109.3(3) N C5a C6a H62a 1_555 1_555 109.3(3) N C7a C6a H61a 1_555 1_555 109.3(3) N C7a C6a H62a 1_555 1_555 109.4(3) N H61a C6a H62a 1_555 1_555 109.5(3) N C6a C7a C8a 1_555 1_555 110.22(11) N C6a C7a H71a 1_555 1_555 109.3(3) N C6a C7a H72a 1_555 1_555 109.3(3) N C8a C7a H71a 1_555 1_555 109.3(3) N C8a C7a H72a 1_555 1_555 109.3(3) N H71a C7a H72a 1_555 1_555 109.4(3) N C7a C8a C9a 1_555 1_555 109.95(11) N C7a C8a H81a 1_555 1_555 109.4(3) N C7a C8a H82a 1_555 1_555 109.4(3) N C9a C8a H81a 1_555 1_555 109.4(3) N C9a C8a H82a 1_555 1_555 109.3(3) N H81a C8a H82a 1_555 1_555 109.4(3) N C8a C9a C10a 1_555 1_555 110.32(11) N C8a C9a H91a 1_555 1_555 109.3(3) N C8a C9a H92a 1_555 1_555 109.3(3) N C10a C9a H91a 1_555 1_555 109.3(3) N C10a C9a H92a 1_555 1_555 109.3(3) N H91a C9a H92a 1_555 1_555 109.4(3) N C9a C10a C11a 1_555 1_555 109.88(11) N C9a C10a H101a 1_555 1_555 109.3(3) N C9a C10a H102a 1_555 1_555 109.4(3) N C11a C10a H101a 1_555 1_555 109.4(3) N C11a C10a H102a 1_555 1_555 109.4(3) N H101a C10a H102a 1_555 1_555 109.5(3) N C10a C11a C12a 1_555 1_555 110.36(11) N C10a C11a H111a 1_555 1_555 109.3(3) N C10a C11a H112a 1_555 1_555 109.3(3) N C12a C11a H111a 1_555 1_555 109.3(3) N C12a C11a H112a 1_555 1_555 109.3(3) N H111a C11a H112a 1_555 1_555 109.4(3) N C11a C12a C13a 1_555 1_555 109.97(11) N C11a C12a H121a 1_555 1_555 109.3(3) N C11a C12a H122a 1_555 1_555 109.4(3) N C13a C12a H121a 1_555 1_555 109.4(3) N C13a C12a H122a 1_555 1_555 109.4(3) N H121a C12a H122a 1_555 1_555 109.4(3) N C12a C13a C14a 1_555 1_555 110.27(11) N C12a C13a H131a 1_555 1_555 109.3(3) N C12a C13a H132a 1_555 1_555 109.3(3) N C14a C13a H131a 1_555 1_555 109.3(3) N C14a C13a H132a 1_555 1_555 109.3(3) N H131a C13a H132a 1_555 1_555 109.3(3) N C13a C14a C15a 1_555 1_555 110.02(11) N C13a C14a H141a 1_555 1_555 109.4(3) N C13a C14a H142a 1_555 1_555 109.4(3) N C15a C14a H141a 1_555 1_555 109.3(3) N C15a C14a H142a 1_555 1_555 109.3(3) N H141a C14a H142a 1_555 1_555 109.4(3) N C14a C15a C16a 1_555 1_555 110.09(11) N C14a C15a H151a 1_555 1_555 109.4(3) N C14a C15a H152a 1_555 1_555 109.4(3) N C16a C15a H151a 1_555 1_555 109.3(3) N C16a C15a H152a 1_555 1_555 109.3(3) N H151a C15a H152a 1_555 1_555 109.4(3) N C15a C16a H161a 1_555 1_555 109.5(3) N C15a C16a H162a 1_555 1_555 109.5(3) N C15a C16a H163a 1_555 1_555 109.5(3) N H161a C16a H162a 1_555 1_555 109.4(4) N H161a C16a H163a 1_555 1_555 109.5(4) N H162a C16a H163a 1_555 1_555 109.5(4) N O1a C1 C2 1_555 1_555 110.25(16) N O1a C1 H11 1_555 1_555 109.3(3) N O1a C1 H12 1_555 1_555 109.3(3) N C2 C1 H11 1_555 1_555 109.3(3) N C2 C1 H12 1_555 1_555 109.3(3) N H11 C1 H12 1_555 1_555 109.3(4) N C1 C2 O1b 1_555 1_555 110.05(14) N C1 C2 C3 1_555 1_555 110.15(12) N C1 C2 H21 1_555 1_555 109.5(3) N O1b C2 C3 1_555 1_555 109.40(14) N O1b C2 H21 1_555 1_555 109.5(3) N C3 C2 H21 1_555 1_555 108.2(3) N C2 O1b C1b 1_555 1_555 116.94(13) N O1b C1b C2b 1_555 1_555 111.23(12) N O1b C1b O2b 1_555 1_555 124.05(17) N C2b C1b O2b 1_555 1_555 124.13(16) N C1b C2b C3b 1_555 1_555 110.09(12) N C1b C2b H21b 1_555 1_555 109.4(3) N C1b C2b H22b 1_555 1_555 109.3(3) N C3b C2b H21b 1_555 1_555 109.3(3) N C3b C2b H22b 1_555 1_555 109.4(3) N H21b C2b H22b 1_555 1_555 109.4(4) N C2b C3b C4b 1_555 1_555 110.05(11) N C2b C3b H31b 1_555 1_555 109.4(3) N C2b C3b H32b 1_555 1_555 109.3(3) N C4b C3b H31b 1_555 1_555 109.4(3) N C4b C3b H32b 1_555 1_555 109.3(3) N H31b C3b H32b 1_555 1_555 109.4(4) N C3b C4b C5b 1_555 1_555 110.12(11) N C3b C4b H41b 1_555 1_555 109.3(3) N C3b C4b H42b 1_555 1_555 109.3(3) N C5b C4b H41b 1_555 1_555 109.4(3) N C5b C4b H42b 1_555 1_555 109.4(3) N H41b C4b H42b 1_555 1_555 109.3(4) N C4b C5b C6b 1_555 1_555 110.02(11) N C4b C5b H51b 1_555 1_555 109.3(3) N C4b C5b H52b 1_555 1_555 109.4(3) N C6b C5b H51b 1_555 1_555 109.3(3) N C6b C5b H52b 1_555 1_555 109.4(3) N H51b C5b H52b 1_555 1_555 109.4(4) N C5b C6b C7b 1_555 1_555 110.25(11) N C5b C6b H61b 1_555 1_555 109.3(3) N C5b C6b H62b 1_555 1_555 109.3(3) N C7b C6b H61b 1_555 1_555 109.2(3) N C7b C6b H62b 1_555 1_555 109.3(3) N H61b C6b H62b 1_555 1_555 109.4(4) N C6b C7b C8b 1_555 1_555 109.90(11) N C6b C7b H71b 1_555 1_555 109.4(3) N C6b C7b H72b 1_555 1_555 109.4(3) N C8b C7b H71b 1_555 1_555 109.4(3) N C8b C7b H72b 1_555 1_555 109.4(3) N H71b C7b H72b 1_555 1_555 109.4(4) N C7b C8b C9b 1_555 1_555 110.09(15) N C7b C8b H81b 1_555 1_555 109.3(3) N C7b C8b H82b 1_555 1_555 109.4(3) N C9b C8b H81b 1_555 1_555 109.3(3) N C9b C8b H82b 1_555 1_555 109.4(3) N H81b C8b H82b 1_555 1_555 109.4(4) N C8b C9b C10b 1_555 1_555 120.23(11) N C8b C9b H91b 1_555 1_555 119.8(3) N C10b C9b H91b 1_555 1_555 119.8(2) N C9b C10b C11b 1_555 1_555 120.36(12) N C9b C10b H101b 1_555 1_555 119.7(3) N C11b C10b H101b 1_555 1_555 119.7(3) N C10b C11b C12b 1_555 1_555 109.82(13) N C10b C11b H111b 1_555 1_555 109.5(3) N C10b C11b H112b 1_555 1_555 109.4(3) N C12b C11b H111b 1_555 1_555 109.4(3) N C12b C11b H112b 1_555 1_555 109.3(3) N H111b C11b H112b 1_555 1_555 109.4(4) N C11b C12b C13b 1_555 1_555 110.25(11) N C11b C12b H121b 1_555 1_555 109.3(3) N C11b C12b H122b 1_555 1_555 109.3(3) N C13b C12b H121b 1_555 1_555 109.3(3) N C13b C12b H122b 1_555 1_555 109.3(3) N H121b C12b H122b 1_555 1_555 109.3(4) N C12b C13b C14b 1_555 1_555 109.89(11) N C12b C13b H131b 1_555 1_555 109.4(3) N C12b C13b H132b 1_555 1_555 109.4(3) N C14b C13b H131b 1_555 1_555 109.4(3) N C14b C13b H132b 1_555 1_555 109.4(3) N H131b C13b H132b 1_555 1_555 109.4(4) N C13b C14b C15b 1_555 1_555 110.20(11) N C13b C14b H141b 1_555 1_555 109.3(3) N C13b C14b H142b 1_555 1_555 109.3(3) N C15b C14b H141b 1_555 1_555 109.3(3) N C15b C14b H142b 1_555 1_555 109.4(3) N H141b C14b H142b 1_555 1_555 109.4(4) N C14b C15b C16b 1_555 1_555 109.96(11) N C14b C15b H151b 1_555 1_555 109.4(3) N C14b C15b H152b 1_555 1_555 109.4(3) N C16b C15b H151b 1_555 1_555 109.4(3) N C16b C15b H152b 1_555 1_555 109.4(3) N H151b C15b H152b 1_555 1_555 109.4(4) N C15b C16b C17b 1_555 1_555 110.16(11) N C15b C16b H161b 1_555 1_555 109.3(3) N C15b C16b H162b 1_555 1_555 109.4(3) N C17b C16b H161b 1_555 1_555 109.3(3) N C17b C16b H162b 1_555 1_555 109.3(3) N H161b C16b H162b 1_555 1_555 109.4(4) N C16b C17b C18b 1_555 1_555 110.07(12) N C16b C17b H171b 1_555 1_555 109.4(3) N C16b C17b H172b 1_555 1_555 109.4(3) N C18b C17b H171b 1_555 1_555 109.3(3) N C18b C17b H172b 1_555 1_555 109.3(3) N H171b C17b H172b 1_555 1_555 109.4(4) N C17b C18b H181b 1_555 1_555 109.5(3) N C17b C18b H182b 1_555 1_555 109.5(3) N C17b C18b H183b 1_555 1_555 109.5(3) N H181b C18b H182b 1_555 1_555 109.4(4) N H181b C18b H183b 1_555 1_555 109.5(4) N H182b C18b H183b 1_555 1_555 109.4(4) N C2 C3 O1c 1_555 1_555 110.12(13) N C2 C3 H31 1_555 1_555 109.5(2) N C2 C3 H32 1_555 1_555 108.8(4) N O1c C3 H31 1_555 1_555 109.4(3) N O1c C3 H32 1_555 1_555 109.5(3) N H31 C3 H32 1_555 1_555 109.5(4) N C3 O1c C1c 1_555 1_555 116.85(13) N O1c C1c C2c 1_555 1_555 111.31(12) N O1c C1c O2c 1_555 1_555 124.08(17) N C2c C1c O2c 1_555 1_555 124.28(16) N C1c C2c C3c 1_555 1_555 110.18(11) N C1c C2c H21c 1_555 1_555 109.5(3) N C1c C2c H22c 1_555 1_555 109.5(3) N C3c C2c H21c 1_555 1_555 109.5(2) N C3c C2c H22c 1_555 1_555 108.7(4) N H21c C2c H22c 1_555 1_555 109.5(4) N C2c C3c C4c 1_555 1_555 110.15(11) N C2c C3c H31c 1_555 1_555 109.3(3) N C2c C3c H32c 1_555 1_555 109.4(3) N C4c C3c H31c 1_555 1_555 109.3(3) N C4c C3c H32c 1_555 1_555 109.3(3) N H31c C3c H32c 1_555 1_555 109.4(4) N C3c C4c C5c 1_555 1_555 110.11(11) N C3c C4c H41c 1_555 1_555 109.3(3) N C3c C4c H42c 1_555 1_555 109.4(3) N C5c C4c H41c 1_555 1_555 109.3(3) N C5c C4c H42c 1_555 1_555 109.3(3) N H41c C4c H42c 1_555 1_555 109.4(4) N C4c C5c C6c 1_555 1_555 110.04(12) N C4c C5c H51c 1_555 1_555 109.4(3) N C4c C5c H52c 1_555 1_555 109.4(3) N C6c C5c H51c 1_555 1_555 109.3(3) N C6c C5c H52c 1_555 1_555 109.4(3) N H51c C5c H52c 1_555 1_555 109.4(4) N C5c C6c C7c 1_555 1_555 110.12(11) N C5c C6c H61c 1_555 1_555 109.4(3) N C5c C6c H62c 1_555 1_555 109.4(3) N C7c C6c H61c 1_555 1_555 109.3(3) N C7c C6c H62c 1_555 1_555 109.3(3) N H61c C6c H62c 1_555 1_555 109.4(4) N C6c C7c C8c 1_555 1_555 109.96(11) N C6c C7c H71c 1_555 1_555 109.4(3) N C6c C7c H72c 1_555 1_555 109.4(3) N C8c C7c H71c 1_555 1_555 109.4(3) N C8c C7c H72c 1_555 1_555 109.4(3) N H71c C7c H72c 1_555 1_555 109.4(4) N C7c C8c C9c 1_555 1_555 110.16(11) N C7c C8c H81c 1_555 1_555 109.3(3) N C7c C8c H82c 1_555 1_555 109.3(3) N C9c C8c H81c 1_555 1_555 109.4(2) N C9c C8c H82c 1_555 1_555 109.3(3) N H81c C8c H82c 1_555 1_555 109.3(4) N C8c C9c C10c 1_555 1_555 109.90(12) N C8c C9c H91c 1_555 1_555 109.4(3) N C8c C9c H92c 1_555 1_555 109.5(3) N C10c C9c H91c 1_555 1_555 109.4(4) N C10c C9c H92c 1_555 1_555 109.5(3) N H91c C9c H92c 1_555 1_555 109.2(5) N C9c C10c C11c 1_555 1_555 110.28(11) N C9c C10c H101c 1_555 1_555 109.3(3) N C9c C10c H102c 1_555 1_555 109.3(3) N C11c C10c H101c 1_555 1_555 109.3(3) N C11c C10c H102c 1_555 1_555 109.3(3) N H101c C10c H102c 1_555 1_555 109.4(4) N C10c C11c C12c 1_555 1_555 109.80(11) N C10c C11c H111c 1_555 1_555 109.4(3) N C10c C11c H112c 1_555 1_555 109.4(3) N C12c C11c H111c 1_555 1_555 109.4(3) N C12c C11c H112c 1_555 1_555 109.4(3) N H111c C11c H112c 1_555 1_555 109.4(4) N C11c C12c C13c 1_555 1_555 110.37(11) N C11c C12c H121c 1_555 1_555 109.3(3) N C11c C12c H122c 1_555 1_555 109.3(3) N C13c C12c H121c 1_555 1_555 109.3(3) N C13c C12c H122c 1_555 1_555 109.3(3) N H121c C12c H122c 1_555 1_555 109.3(4) N C12c C13c C14c 1_555 1_555 109.86(11) N C12c C13c H131c 1_555 1_555 109.4(3) N C12c C13c H132c 1_555 1_555 109.4(3) N C14c C13c H131c 1_555 1_555 109.4(3) N C14c C13c H132c 1_555 1_555 109.4(3) N H131c C13c H132c 1_555 1_555 109.4(4) N C13c C14c C15c 1_555 1_555 110.16(11) N C13c C14c H141c 1_555 1_555 109.3(3) N C13c C14c H142c 1_555 1_555 109.3(3) N C15c C14c H141c 1_555 1_555 109.3(3) N C15c C14c H142c 1_555 1_555 109.3(3) N H141c C14c H142c 1_555 1_555 109.4(4) N C14c C15c C16c 1_555 1_555 110.10(11) N C14c C15c H151c 1_555 1_555 109.3(3) N C14c C15c H152c 1_555 1_555 109.3(3) N C16c C15c H151c 1_555 1_555 109.3(3) N C16c C15c H152c 1_555 1_555 109.3(3) N H151c C15c H152c 1_555 1_555 109.4(4) N C15c C16c C17c 1_555 1_555 110.05(11) N C15c C16c H161c 1_555 1_555 109.3(3) N C15c C16c H162c 1_555 1_555 109.4(3) N C17c C16c H161c 1_555 1_555 109.3(3) N C17c C16c H162c 1_555 1_555 109.4(3) N H161c C16c H162c 1_555 1_555 109.4(4) N C16c C17c C18c 1_555 1_555 110.12(12) N C16c C17c H171c 1_555 1_555 109.4(3) N C16c C17c H172c 1_555 1_555 109.4(3) N C18c C17c H171c 1_555 1_555 109.3(3) N C18c C17c H172c 1_555 1_555 109.3(3) N H171c C17c H172c 1_555 1_555 109.3(4) N C17c C18c H181c 1_555 1_555 109.5(3) N C17c C18c H182c 1_555 1_555 109.5(3) N C17c C18c H183c 1_555 1_555 109.5(3) N H181c C18c H182c 1_555 1_555 109.5(4) N H181c C18c H183c 1_555 1_555 109.4(3) N H182c C18c H183c 1_555 1_555 109.4(4) N