#------------------------------------------------------------------------------ #$Date: 2019-11-28 15:44:37 +0200 (Thu, 28 Nov 2019) $ #$Revision: 244057 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125577.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_7125577 loop_ _publ_author_name 'Geertsema, Edzard M.' 'Koumura, Nagatoshi' 'ter Wiel, Matthijs K. J.' 'Meetsma, Auke' 'Feringa, Ben L.' _publ_section_title ; In control of the speed of rotation in molecular motors. Unexpected retardation of rotary motion. ; _journal_issue 24 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 2962 _journal_page_last 2963 _journal_paper_doi 10.1039/b208323j _journal_year 2002 _chemical_compound_source 'see text' _chemical_formula_moiety 'C26 H22' _chemical_formula_sum 'C26 H22' _chemical_formula_weight 334.46 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _audit_creation_date '2001-02-21 16:17:35' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; _cell_angle_alpha 90 _cell_angle_beta 92.125(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4391(4) _cell_length_b 26.165(2) _cell_length_c 9.2788(6) _cell_measurement_reflns_used 3021 _cell_measurement_temperature 91 _cell_measurement_theta_max 27.44 _cell_measurement_theta_min 2.33 _cell_volume 1804.8(2) _computing_cell_refinement 'SAINT, Bruker Version 6.02A, 2000' _computing_data_collection 'SMART, Bruker Version 5.168, 2000' _computing_data_reduction 'XPREP, Bruker Version 5.1/NT, 2000' _computing_molecular_graphics ; PLUTO (Meetsma, 2000) PLATON (Spek, 1994, 1996) ; _computing_publication_material ; PLATON (Spek, 1990) SHELXL (Sheldrick, 1997) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution ; SIR-97 (Altomare et al., 1997) ; _diffrn_ambient_temperature 91(1) _diffrn_measured_fraction_theta_full 0.923 _diffrn_measured_fraction_theta_max 0.923 _diffrn_measurement_device_type ; Bruker Smart Apex ; _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_detector ; CCD area-detector ; _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0146 _diffrn_reflns_av_sigmaI/netI 0.0259 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 8405 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2000) and SABABS (Sheldrick, 2000) ; _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.33 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_T_max 0.9878 _exptl_absorpt_correction_T_min 0.9724 _exptl_absorpt_correction_type Semi-empirical _exptl_crystal_colour ' colorless' _exptl_crystal_density_diffrn 1.231 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description ' block' _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.210 _refine_diff_density_max 0.346 _refine_diff_density_min -0.196 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 323 _refine_ls_number_reflns 3910 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0411 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.5184P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1053 _refine_ls_wR_factor_ref 0.1098 _reflns_number_gt 3449 _reflns_number_total 3910 _reflns_threshold_expression >2sigma(I) _cod_data_source_file b208323j.txt _cod_data_source_block c26h22 _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.5184P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. A new data item '_refine_ls_weighting_details' was created with the value set to 'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.5184P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7125577 _exptl_absorpt_process_detais 'SADABS (Sheldrick, Bruker, 2000)' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0175(5) 0.0140(5) 0.0157(5) 0.0014(4) 0.0011(4) -0.0012(4) C2 0.0136(5) 0.0183(5) 0.0174(5) -0.0012(4) -0.0009(4) 0.0020(4) C3 0.0185(6) 0.0196(5) 0.0227(6) -0.0003(4) -0.0016(5) 0.0000(4) C4 0.0235(6) 0.0202(6) 0.0301(7) -0.0060(5) -0.0043(5) 0.0008(5) C5 0.0273(7) 0.0295(7) 0.0228(6) -0.0085(5) -0.0080(5) 0.0055(5) C6 0.0255(6) 0.0262(6) 0.0177(6) -0.0018(5) -0.0037(5) 0.0066(5) C7 0.0167(5) 0.0208(5) 0.0177(5) -0.0014(4) -0.0004(4) 0.0025(4) C8 0.0188(5) 0.0210(6) 0.0174(5) 0.0034(4) -0.0012(4) 0.0008(4) C9 0.0172(5) 0.0171(5) 0.0198(5) 0.0027(4) -0.0023(4) 0.0005(4) C10 0.0139(5) 0.0181(5) 0.0162(5) -0.0009(4) -0.0033(4) -0.0014(4) C11 0.0181(5) 0.0189(5) 0.0195(5) -0.0012(4) -0.0049(5) 0.0015(4) C12 0.0171(6) 0.0251(6) 0.0205(5) -0.0053(5) -0.0017(5) 0.0026(4) C13 0.0169(6) 0.0275(6) 0.0173(5) -0.0008(4) 0.0001(5) -0.0024(4) C14 0.0160(5) 0.0199(5) 0.0184(5) 0.0015(4) -0.0024(5) -0.0022(4) C15 0.0138(5) 0.0175(5) 0.0158(5) -0.0016(4) -0.0032(4) -0.0008(4) C16 0.0182(5) 0.0131(5) 0.0157(5) 0.0012(4) 0.0005(4) -0.0009(4) C17 0.0144(5) 0.0173(5) 0.0160(5) 0.0006(4) 0.0012(4) -0.0012(4) C18 0.0145(5) 0.0178(5) 0.0178(5) 0.0013(4) 0.0001(4) -0.0001(4) C19 0.0173(5) 0.0203(5) 0.0204(5) -0.0035(4) 0.0019(5) -0.0001(4) C20 0.0208(6) 0.0272(6) 0.0151(5) -0.0012(4) 0.0001(5) -0.0015(5) C21 0.0216(6) 0.0233(6) 0.0176(5) 0.0047(4) -0.0018(5) -0.0001(4) C22 0.0179(5) 0.0178(5) 0.0181(5) 0.0022(4) -0.0005(4) -0.0015(4) C23 0.0262(6) 0.0165(5) 0.0213(6) 0.0027(4) -0.0042(5) 0.0017(5) C24 0.0216(6) 0.0166(5) 0.0221(6) -0.0020(4) -0.0031(5) 0.0033(4) C25 0.0169(5) 0.0194(5) 0.0179(5) -0.0017(4) -0.0021(5) 0.0023(4) C26 0.0247(7) 0.0380(8) 0.0259(7) 0.0090(6) 0.0069(6) 0.0097(6) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv C1 C Uani 0.08703(15) 0.12682(4) 0.40316(12) 1.000 0.0157(3) C2 C Uani 0.14962(15) 0.14768(4) 0.54629(12) 1.000 0.0165(3) C3 C Uani 0.19018(16) 0.19977(4) 0.56169(13) 1.000 0.0203(3) C4 C Uani 0.25064(17) 0.21979(5) 0.69305(14) 1.000 0.0247(4) C5 C Uani 0.26969(18) 0.18789(5) 0.81267(14) 1.000 0.0268(4) C6 C Uani 0.23020(17) 0.13650(5) 0.79945(13) 1.000 0.0232(3) C7 C Uani 0.17487(15) 0.11514(4) 0.66619(12) 1.000 0.0184(3) C8 C Uani 0.15130(16) 0.05960(4) 0.65768(12) 1.000 0.0191(3) C9 C Uani 0.19007(15) 0.02913(4) 0.54669(12) 1.000 0.0181(3) C10 C Uani 0.26095(15) 0.04436(4) 0.40740(12) 1.000 0.0162(3) C11 C Uani 0.37520(16) 0.01000(4) 0.33839(12) 1.000 0.0190(3) C12 C Uani 0.45418(16) 0.02285(5) 0.21060(13) 1.000 0.0210(3) C13 C Uani 0.41909(16) 0.07014(5) 0.14726(13) 1.000 0.0206(3) C14 C Uani 0.30179(15) 0.10376(4) 0.21109(12) 1.000 0.0182(3) C15 C Uani 0.22013(15) 0.09137(4) 0.33988(12) 1.000 0.0158(3) C16 C Uani -0.06979(15) 0.13989(4) 0.33627(12) 1.000 0.0157(3) C17 C Uani -0.12367(15) 0.12202(4) 0.18839(12) 1.000 0.0159(3) C18 C Uani -0.10231(15) 0.07183(4) 0.14003(12) 1.000 0.0167(3) C19 C Uani -0.15064(15) 0.05841(4) -0.00090(13) 1.000 0.0193(3) C20 C Uani -0.21920(16) 0.09517(5) -0.09569(13) 1.000 0.0210(3) C21 C Uani -0.24444(16) 0.14497(5) -0.04859(13) 1.000 0.0209(3) C22 C Uani -0.20018(15) 0.15867(4) 0.09352(12) 1.000 0.0180(3) C23 C Uani -0.24122(18) 0.21063(4) 0.15477(13) 1.000 0.0215(3) C24 C Uani -0.33150(16) 0.20213(4) 0.29821(13) 1.000 0.0202(3) C25 C Uani -0.20574(15) 0.17473(4) 0.40828(12) 1.000 0.0181(3) C26 C Uani -0.31419(19) 0.14344(6) 0.51420(15) 1.000 0.0294(4) H3 H Uiso 0.1730(19) 0.2220(5) 0.4772(15) 1.000 0.021(3) H4 H Uiso 0.279(2) 0.2566(6) 0.7028(16) 1.000 0.031(4) H5 H Uiso 0.311(2) 0.2018(6) 0.9083(17) 1.000 0.034(4) H6 H Uiso 0.243(2) 0.1137(6) 0.8837(17) 1.000 0.033(4) H8 H Uiso 0.1194(19) 0.0429(5) 0.7478(16) 1.000 0.024(4) H9 H Uiso 0.1822(18) -0.0081(5) 0.5624(14) 1.000 0.019(3) H11 H Uiso 0.401(2) -0.0237(6) 0.3827(15) 1.000 0.024(4) H12 H Uiso 0.536(2) -0.0008(6) 0.1672(16) 1.000 0.027(4) H13 H Uiso 0.474(2) 0.0801(6) 0.0589(16) 1.000 0.027(4) H14 H Uiso 0.2736(19) 0.1371(5) 0.1657(14) 1.000 0.020(3) H18 H Uiso -0.0562(18) 0.0457(5) 0.2081(14) 1.000 0.017(3) H19 H Uiso -0.1411(18) 0.0228(5) -0.0322(14) 1.000 0.019(3) H20 H Uiso -0.254(2) 0.0860(5) -0.1942(16) 1.000 0.026(4) H21 H Uiso -0.296(2) 0.1710(6) -0.1163(16) 1.000 0.028(4) H23 H Uiso -0.3208(19) 0.2299(5) 0.0867(15) 1.000 0.022(3) H23' H Uiso -0.128(2) 0.2318(6) 0.1723(16) 1.000 0.029(4) H24 H Uiso -0.4399(19) 0.1806(5) 0.2795(14) 1.000 0.020(3) H24' H Uiso -0.3724(19) 0.2351(5) 0.3375(15) 1.000 0.023(3) H25 H Uiso -0.1377(19) 0.2009(5) 0.4640(15) 1.000 0.022(3) H26 H Uiso -0.233(2) 0.1276(6) 0.5902(18) 1.000 0.040(4) H26' H Uiso -0.381(2) 0.1144(7) 0.4617(18) 1.000 0.038(4) H26" H Uiso -0.406(2) 0.1653(7) 0.5612(18) 1.000 0.040(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2 C1 C15 112.78(9) no C2 C1 C16 123.61(10) no C15 C1 C16 123.57(10) no C1 C2 C3 120.30(10) no C1 C2 C7 120.63(9) no C3 C2 C7 119.04(10) no C2 C3 C4 121.23(11) no C3 C4 C5 119.65(12) no C4 C5 C6 119.87(12) no C5 C6 C7 121.34(11) no C2 C7 C6 118.76(10) no C2 C7 C8 123.01(10) no C6 C7 C8 118.20(10) no C7 C8 C9 126.99(10) no C8 C9 C10 127.47(10) no C9 C10 C11 118.00(9) no C9 C10 C15 123.35(10) no C11 C10 C15 118.64(10) no C10 C11 C12 121.15(10) no C11 C12 C13 119.95(11) no C12 C13 C14 119.67(11) no C13 C14 C15 121.19(10) no C1 C15 C10 120.19(10) no C1 C15 C14 120.50(9) no C10 C15 C14 119.29(10) no C1 C16 C17 122.96(10) no C1 C16 C25 121.66(10) no C17 C16 C25 115.38(9) no C16 C17 C18 124.06(10) no C16 C17 C22 116.79(9) no C18 C17 C22 119.15(10) no C17 C18 C19 120.73(10) no C18 C19 C20 119.86(10) no C19 C20 C21 120.10(11) no C20 C21 C22 120.58(11) no C17 C22 C21 119.49(10) no C17 C22 C23 117.45(10) no C21 C22 C23 122.95(10) no C22 C23 C24 107.35(9) no C23 C24 C25 111.72(10) no C16 C25 C24 112.52(9) no C16 C25 C26 109.48(9) no C24 C25 C26 110.71(10) no C2 C3 H3 118.3(8) no C4 C3 H3 120.5(8) no C3 C4 H4 120.6(9) no C5 C4 H4 119.7(9) no C4 C5 H5 120.6(9) no C6 C5 H5 119.5(9) no C5 C6 H6 120.3(9) no C7 C6 H6 118.3(9) no C7 C8 H8 115.4(8) no C9 C8 H8 117.1(8) no C8 C9 H9 117.2(8) no C10 C9 H9 115.0(8) no C10 C11 H11 119.4(8) no C12 C11 H11 119.4(8) no C11 C12 H12 119.7(9) no C13 C12 H12 120.3(9) no C12 C13 H13 121.4(9) no C14 C13 H13 119.0(9) no C13 C14 H14 120.3(8) no C15 C14 H14 118.5(8) no C17 C18 H18 119.2(8) no C19 C18 H18 120.1(8) no C18 C19 H19 120.1(8) no C20 C19 H19 120.0(8) no C19 C20 H20 120.3(8) no C21 C20 H20 119.6(8) no C20 C21 H21 119.8(9) no C22 C21 H21 119.6(9) no C22 C23 H23 110.1(8) no C22 C23 H23' 111.9(9) no C24 C23 H23 111.0(8) no C24 C23 H23' 109.2(8) no H23 C23 H23' 107.3(12) no C23 C24 H24 108.1(8) no C23 C24 H24' 110.2(8) no C25 C24 H24 108.8(8) no C25 C24 H24' 110.5(8) no H24 C24 H24' 107.5(11) no C16 C25 H25 107.9(8) no C24 C25 H25 108.2(8) no C26 C25 H25 107.9(8) no C25 C26 H26 110.8(9) no C25 C26 H26' 110.5(9) no C25 C26 H26" 111.0(10) no H26 C26 H26' 107.3(13) no H26 C26 H26" 109.4(13) no H26' C26 H26" 107.7(13) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.4942(16) no C1 C15 1.4929(15) no C1 C16 1.3451(16) no C2 C3 1.4021(15) no C2 C7 1.4080(15) no C3 C4 1.3862(18) no C4 C5 1.3918(18) no C5 C6 1.3808(19) no C6 C7 1.4046(17) no C7 C8 1.4655(15) no C8 C9 1.3422(15) no C9 C10 1.4689(16) no C10 C11 1.4075(16) no C10 C15 1.4084(15) no C11 C12 1.3842(17) no C12 C13 1.3904(18) no C13 C14 1.3872(17) no C14 C15 1.3986(16) no C16 C17 1.4904(16) no C16 C25 1.5331(15) no C17 C18 1.3987(15) no C17 C22 1.4076(15) no C18 C19 1.3884(16) no C19 C20 1.3876(17) no C20 C21 1.3893(18) no C21 C22 1.3941(16) no C22 C23 1.5091(15) no C23 C24 1.5291(17) no C24 C25 1.5367(16) no C25 C26 1.5316(18) no C3 H3 0.981(14) no C4 H4 0.989(16) no C5 H5 0.997(16) no C6 H6 0.985(16) no C8 H8 0.980(15) no C9 H9 0.987(13) no C11 H11 0.989(15) no C12 H12 0.966(15) no C13 H13 0.965(15) no C14 H14 0.988(13) no C18 H18 0.984(13) no C19 H19 0.979(13) no C20 H20 0.971(15) no C21 H21 0.994(15) no C23 H23 0.988(14) no C23 H23' 1.016(15) no C24 H24 0.994(14) no C24 H24' 0.989(13) no C25 H25 0.986(14) no C26 H26 1.001(16) no C26 H26' 1.022(17) no C26 H26" 1.003(16) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag C2 C26 3.4539(18) . no C3 C25 3.2893(16) . no C9 C9 3.3000(16) 3_556 no C9 C11 3.5197(16) 3_656 no C11 C9 3.5197(16) 3_656 no C11 C11 3.5076(16) 3_656 no C13 C19 3.5434(17) 1_655 no C13 C18 3.5637(17) 1_655 no C14 C17 3.2001(16) . no C14 C18 3.1659(16) . no C15 C18 3.0206(16) . no C17 C14 3.2001(16) . no C18 C13 3.5637(17) 1_455 no C18 C15 3.0206(16) . no C18 C14 3.1659(16) . no C19 C13 3.5434(17) 1_455 no C25 C3 3.2893(16) . no C26 C2 3.4539(18) . no C1 H26 2.998(16) . no C1 H18 2.962(13) . no C2 H25 2.640(14) . no C2 H26 2.938(15) . no C3 H5 3.092(16) 4_554 no C3 H25 2.571(14) . no C4 H23' 3.088(15) 4_555 no C5 H3 2.913(14) 4_555 no C9 H9 2.965(13) 3_556 no C9 H11 3.091(15) 3_656 no C10 H18 2.943(13) . no C11 H20 2.970(14) 3_555 no C11 H11 3.046(14) 3_656 no C12 H19 3.050(13) 3_555 no C13 H6 2.959(16) 1_554 no C14 H24 2.837(14) 1_655 no C14 H18 3.065(13) . no C14 H6 3.064(16) 1_554 no C15 H18 2.639(13) . no C16 H3 3.068(14) . no C16 H23' 2.870(15) . no C16 H14 3.055(14) . no C17 H24 2.957(14) . no C17 H14 2.997(14) . no C19 H19 3.045(13) 3_555 no C19 H13 2.923(15) 1_455 no C20 H13 2.769(15) 1_455 no C20 H26 3.034(17) 1_554 no C21 H13 2.901(15) 1_455 no C23 H25 3.031(14) 4_554 no H3 C16 3.068(14) . no H3 H25 2.38(2) . no H3 C5 2.913(13) 4_554 no H3 H5 2.34(2) 4_554 no H5 C3 3.092(16) 4_555 no H5 H3 2.34(2) 4_555 no H6 C13 2.959(16) 1_556 no H6 C14 3.064(16) 1_556 no H6 H8 2.40(2) . no H6 H13 2.48(2) 1_556 no H8 H6 2.40(2) . no H8 H18 2.404(19) 3_556 no H9 H11 2.41(2) . no H9 C9 2.965(13) 3_556 no H9 H18 2.555(18) 3_556 no H11 H9 2.41(2) . no H11 C9 3.091(15) 3_656 no H11 C11 3.046(14) 3_656 no H13 C19 2.923(15) 1_655 no H13 C20 2.769(15) 1_655 no H13 C21 2.901(15) 1_655 no H13 H6 2.48(2) 1_554 no H14 C16 3.055(14) . no H14 C17 2.997(14) . no H18 C1 2.962(13) . no H18 C10 2.943(13) . no H18 C14 3.065(13) . no H18 C15 2.639(13) . no H18 H8 2.404(19) 3_556 no H18 H9 2.555(18) 3_556 no H19 C12 3.050(13) 3_555 no H19 C19 3.045(13) 3_555 no H19 H19 2.469(19) 3_555 no H20 H26 2.29(2) 1_554 no H20 C11 2.970(14) 3_555 no H21 H23 2.45(2) . no H21 H24' 2.55(2) 4_554 no H23 H21 2.45(2) . no H23 H24' 2.50(2) 4_554 no H23 H25 2.558(19) 4_554 no H23' C16 2.870(15) . no H23' C4 3.088(15) 4_554 no H24 C14 2.837(14) 1_455 no H24 C17 2.957(14) . no H24 H26' 2.45(2) . no H24' H21 2.55(2) 4_555 no H24' H23 2.50(2) 4_555 no H25 C2 2.640(14) . no H25 C3 2.571(14) . no H25 H3 2.38(2) . no H25 C23 3.031(14) 4_555 no H25 H23 2.558(19) 4_555 no H26 C1 2.998(16) . no H26 C2 2.938(15) . no H26 C20 3.034(17) 1_556 no H26 H20 2.29(2) 1_556 no H26' H24 2.45(2) . 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 C15 C1 C2 C3 112.56(12) no C15 C1 C2 C7 -65.17(14) no C16 C1 C2 C3 -65.37(16) no C16 C1 C2 C7 116.91(13) no C2 C1 C15 C10 65.85(13) no C2 C1 C15 C14 -115.93(11) no C16 C1 C15 C10 -116.22(13) no C16 C1 C15 C14 62.00(15) no C2 C1 C16 C17 174.93(10) no C2 C1 C16 C25 -4.85(17) no C15 C1 C16 C17 -2.77(17) no C15 C1 C16 C25 177.44(10) no C1 C2 C3 C4 -179.17(11) no C7 C2 C3 C4 -1.41(17) no C1 C2 C7 C6 -178.67(11) no C1 C2 C7 C8 3.22(17) no C3 C2 C7 C6 3.58(16) no C3 C2 C7 C8 -174.54(11) no C2 C3 C4 C5 -0.76(19) no C3 C4 C5 C6 0.70(19) no C4 C5 C6 C7 1.6(2) no C5 C6 C7 C2 -3.72(18) no C5 C6 C7 C8 174.49(12) no C2 C7 C8 C9 34.98(18) no C6 C7 C8 C9 -143.14(13) no C7 C8 C9 C10 -1.5(2) no C8 C9 C10 C11 147.87(12) no C8 C9 C10 C15 -32.23(18) no C9 C10 C11 C12 -176.70(11) no C15 C10 C11 C12 3.40(17) no C9 C10 C15 C1 -5.26(17) no C9 C10 C15 C14 176.50(10) no C11 C10 C15 C1 174.64(10) no C11 C10 C15 C14 -3.60(16) no C10 C11 C12 C13 -0.90(18) no C11 C12 C13 C14 -1.40(18) no C12 C13 C14 C15 1.15(18) no C13 C14 C15 C1 -176.84(11) no C13 C14 C15 C10 1.39(17) no C1 C16 C17 C18 43.74(17) no C1 C16 C17 C22 -136.16(11) no C25 C16 C17 C18 -136.47(11) no C25 C16 C17 C22 43.64(14) no C1 C16 C25 C24 156.39(10) no C1 C16 C25 C26 -80.05(13) no C17 C16 C25 C24 -23.41(13) no C17 C16 C25 C26 100.15(11) no C16 C17 C18 C19 -177.96(11) no C22 C17 C18 C19 1.93(17) no C16 C17 C22 C21 176.58(10) no C16 C17 C22 C23 -7.21(15) no C18 C17 C22 C21 -3.31(16) no C18 C17 C22 C23 172.89(10) no C17 C18 C19 C20 0.68(17) no C18 C19 C20 C21 -1.90(17) no C19 C20 C21 C22 0.48(18) no C20 C21 C22 C17 2.14(17) no C20 C21 C22 C23 -173.84(11) no C17 C22 C23 C24 -44.85(14) no C21 C22 C23 C24 131.21(12) no C22 C23 C24 C25 62.67(12) no C23 C24 C25 C16 -28.70(12) no C23 C24 C25 C26 -151.57(10) no