# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 207/411 #============================================================================== # Submission: 9/09793G #============================================================================== data_global #============================================================================== _audit_creation_date '1999-11-22' _audit_creation_method 'by teXsan for Windows v1.05' _audit_update_record ; ? ; #============================================================================== # SUBMISSION DETAILS _publ_requested_journal ' Chem. Commun ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' Dr ERT Tiekink ' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 61 8 8303 5943 ' _publ_contact_author_fax ' 61 8 8303 4358 ' _publ_contact_author_email ' edward.tiekink@adelaide.edu.au ' #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; Molecular Structure Corporation. (1997-1999). teXsan for Windows. Single Crystal Structure Analysis Software. Version 1.05. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Fan Hai-Fu (1991). Structure Analysis Programs with Intelligent Control, Rigaku Corporation, Tokyo, Japan. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #============================================================================== data_C22H24O3 #(7) #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.05 (MSC, 1997-1999)' _computing_structure_solution ; SAPI91 (Fan, 1991) ; _computing_structure_refinement 'teXsan for Windows version 1.05 (MSC, 1997-1999)' _computing_publication_material 'teXsan for Windows version 1.05 (MSC, 1997-1999)' #------------------------------------------------------------------------------ _cell_length_a 5.54860(10) _cell_length_b 17.8452(8) _cell_length_c 19.0424(8) _cell_angle_alpha 90 _cell_angle_beta 91.930(3) _cell_angle_gamma 90 _cell_volume 1884.43(10) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'block' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.186 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 336.43 _chemical_formula_analytical ? _chemical_formula_sum 'C22 H24 O3 ' _chemical_formula_moiety 'C22 H24 O3 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device 'Nonius Kappa CCD' _diffrn_measurement_method \w-2\q _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 5659 _reflns_number_total 5659 _reflns_number_gt 2484 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI 0.113 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 30.05 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 88 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 12 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(11) 0.5868(2) 0.12682(6) 0.44039(5) 0.0301(3) 1.000 . Uani d ? O(12) 0.3538(1) 0.13635(6) 0.53566(5) 0.0255(3) 1.000 . Uani d ? O(22) 0.0227(2) 0.17441(7) 0.21289(6) 0.0425(4) 1.000 . Uani d ? C(1) 0.1580(2) 0.13544(9) 0.42568(7) 0.0233(5) 1.000 . Uani d ? C(2) 0.1555(2) 0.13214(10) 0.34715(7) 0.0245(5) 1.000 . Uani d ? C(3) 0.1107(2) 0.20538(10) 0.38116(8) 0.0248(5) 1.000 . Uani d ? C(11) 0.3910(2) 0.13155(9) 0.46632(8) 0.0219(5) 1.000 . Uani d ? C(13) 0.5570(2) 0.13650(10) 0.58814(8) 0.0265(5) 1.000 . Uani d ? C(14) 0.7199(2) 0.20285(10) 0.57716(8) 0.0330(5) 1.000 . Uani d ? C(15) 0.6883(3) 0.06226(11) 0.58563(8) 0.0404(6) 1.000 . Uani d ? C(16) 0.4270(3) 0.14397(10) 0.65631(8) 0.0384(6) 1.000 . Uani d ? C(21) -0.0466(2) 0.09231(9) 0.30801(8) 0.0270(5) 1.000 . Uani d ? C(22) -0.0965(2) 0.12313(10) 0.23540(8) 0.0272(5) 1.000 . Uani d ? C(23) -0.2972(2) 0.08992(9) 0.19143(8) 0.0246(5) 1.000 . Uani d ? C(24) -0.4474(2) 0.03430(10) 0.21570(8) 0.0288(5) 1.000 . Uani d ? C(25) -0.6309(2) 0.00503(10) 0.17280(9) 0.0331(6) 1.000 . Uani d ? C(26) -0.6640(3) 0.03098(11) 0.10520(9) 0.0395(6) 1.000 . Uani d ? C(27) -0.5154(3) 0.08586(12) 0.08048(9) 0.0525(7) 1.000 . Uani d ? C(28) -0.3332(3) 0.11505(10) 0.12331(9) 0.0423(6) 1.000 . Uani d ? C(31) 0.2911(2) 0.26747(9) 0.38203(8) 0.0248(5) 1.000 . Uani d ? C(32) 0.3255(3) 0.31038(10) 0.44200(8) 0.0317(6) 1.000 . Uani d ? C(33) 0.4963(3) 0.36644(11) 0.44543(9) 0.0385(6) 1.000 . Uani d ? C(34) 0.6337(3) 0.38110(10) 0.38877(10) 0.0411(6) 1.000 . Uani d ? C(35) 0.6015(3) 0.34014(11) 0.32817(9) 0.0418(6) 1.000 . Uani d ? C(36) 0.4300(3) 0.28310(10) 0.32442(8) 0.0335(6) 1.000 . Uani d ? H(1) 0.0223 0.1144 0.4476 0.028 1.000 . Uiso c ? H(2) 0.3094 0.1271 0.3273 0.029 1.000 . Uiso c ? H(3) -0.0527 0.2213 0.3788 0.030 1.000 . Uiso c ? H(14) 0.8405 0.2045 0.6137 0.040 1.000 . Uiso c ? H(14) 0.7942 0.1982 0.5332 0.040 1.000 . Uiso c ? H(14) 0.6275 0.2477 0.5777 0.040 1.000 . Uiso c ? H(15) 0.8202 0.0627 0.6188 0.048 1.000 . Uiso c ? H(15) 0.5807 0.0229 0.5967 0.048 1.000 . Uiso c ? H(15) 0.7464 0.0546 0.5398 0.048 1.000 . Uiso c ? H(16) 0.5410 0.1427 0.6946 0.046 1.000 . Uiso c ? H(16) 0.3419 0.1902 0.6566 0.046 1.000 . Uiso c ? H(16) 0.3165 0.1037 0.6605 0.046 1.000 . Uiso c ? H(21) -0.1888 0.0970 0.3341 0.032 1.000 . Uiso c ? H(21) -0.0052 0.0409 0.3041 0.032 1.000 . Uiso c ? H(24) -0.4244 0.0160 0.2623 0.035 1.000 . Uiso c ? H(25) -0.7335 -0.0329 0.1901 0.040 1.000 . Uiso c ? H(26) -0.7894 0.0110 0.0756 0.047 1.000 . Uiso c ? H(27) -0.5382 0.1038 0.0338 0.063 1.000 . Uiso c ? H(28) -0.2311 0.1529 0.1057 0.051 1.000 . Uiso c ? H(32) 0.2298 0.3010 0.4815 0.038 1.000 . Uiso c ? H(33) 0.5186 0.3950 0.4873 0.046 1.000 . Uiso c ? H(34) 0.7515 0.4197 0.3914 0.049 1.000 . Uiso c ? H(35) 0.6963 0.3507 0.2887 0.050 1.000 . Uiso c ? H(36) 0.4080 0.2548 0.2824 0.040 1.000 . Uiso c ? 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 O(11) 0.0197(5) 0.0436(9) 0.0270(6) 0.0016(5) -0.0008(4) -0.0024(6) O(12) 0.0231(5) 0.0350(8) 0.0180(6) 0.0000(5) -0.0045(4) 0.0012(6) O(22) 0.0464(7) 0.0483(10) 0.0318(7) -0.0176(6) -0.0118(5) 0.0114(7) C(1) 0.0157(7) 0.0321(12) 0.0221(9) -0.0010(7) 0.0003(6) 0.0038(9) C(2) 0.0205(7) 0.0303(12) 0.0226(10) -0.0009(7) -0.0011(6) -0.0004(9) C(3) 0.0197(8) 0.0286(13) 0.0256(10) 0.0036(7) -0.0031(6) -0.0001(9) C(11) 0.0257(8) 0.0210(11) 0.0187(10) -0.0012(7) -0.0017(7) 0.0002(8) C(13) 0.0276(8) 0.0274(13) 0.0240(10) 0.0013(8) -0.0068(7) 0.0013(9) C(14) 0.0310(8) 0.038(1) 0.0301(10) -0.0002(8) -0.0063(7) -0.0051(9) C(15) 0.0473(10) 0.037(1) 0.0361(11) 0.0031(9) -0.0122(8) 0.0054(10) C(16) 0.0456(9) 0.047(2) 0.0222(10) -0.0030(9) -0.0056(7) 0.0015(10) C(21) 0.0248(8) 0.0321(13) 0.0240(10) 0.0011(7) -0.0021(7) -0.0004(9) C(22) 0.0272(8) 0.0312(13) 0.0234(10) -0.0005(8) 0.0003(7) 0.0021(9) C(23) 0.0250(8) 0.0264(12) 0.0222(10) 0.0005(8) -0.0030(7) 0.0009(9) C(24) 0.0324(9) 0.0303(13) 0.0236(10) 0.0027(8) -0.0020(7) 0.0024(9) C(25) 0.0298(9) 0.0354(13) 0.0335(11) -0.0049(8) -0.0056(8) 0.0023(10) C(26) 0.0361(9) 0.043(2) 0.0382(12) -0.0081(9) -0.0171(8) 0.0058(10) C(27) 0.0564(11) 0.068(2) 0.0309(11) -0.0216(11) -0.0231(9) 0.0221(11) C(28) 0.0426(10) 0.051(2) 0.0322(11) -0.0184(9) -0.0135(8) 0.0127(10) C(31) 0.0221(8) 0.0292(12) 0.0227(10) 0.0050(7) -0.0058(7) 0.0038(9) C(32) 0.0347(9) 0.0273(13) 0.0327(11) 0.0002(8) -0.0024(7) 0.0001(9) C(33) 0.0485(10) 0.0338(13) 0.0322(11) -0.0033(9) -0.0132(8) -0.0018(10) C(34) 0.0382(10) 0.033(2) 0.0513(13) -0.0058(8) -0.0100(9) 0.0091(11) C(35) 0.0371(10) 0.046(2) 0.0426(12) -0.0032(9) 0.0054(8) 0.0124(11) C(36) 0.0372(9) 0.035(1) 0.0281(10) 0.0003(9) 0.0004(8) 0.0009(9) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.00000122(12) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2484 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0730 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0470 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.540 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0002 _refine_diff_density_min -0.40 _refine_diff_density_max 0.45 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O11 C11 1.211(2) . . ? O12 C11 1.346(3) . . ? O12 C13 1.481(2) . . ? O22 C22 1.216(3) . . ? C1 C2 1.496(3) . . ? C1 C3 1.527(3) . . ? C1 C11 1.486(3) . . ? C1 H1 0.95 . . no C2 C3 1.483(3) . . ? C2 C21 1.504(3) . . ? C2 H2 0.95 . . no C3 C31 1.493(3) . . ? C3 H3 0.95 . . no C13 C14 1.508(4) . . ? C13 C15 1.513(4) . . ? C13 C16 1.512(3) . . ? C14 H14a 0.95 . . no C14 H14b 0.95 . . no C14 H14c 0.95 . . no C15 H15a 0.95 . . no C15 H15b 0.95 . . no C15 H15c 0.95 . . no C16 H16a 0.95 . . no C16 H16b 0.95 . . no C16 H16c 0.95 . . no C21 C22 1.505(3) . . ? C21 H21a 0.95 . . no C21 H21b 0.95 . . no C22 C23 1.493(3) . . ? C23 C24 1.385(3) . . ? C23 C28 1.381(3) . . ? C24 C25 1.386(3) . . ? C24 H24 0.95 . . no C25 C26 1.374(3) . . ? C25 H25 0.95 . . no C26 C27 1.374(4) . . ? C26 H26 0.95 . . no C27 C28 1.380(3) . . ? C27 H27 0.95 . . no C28 H28 0.95 . . no C31 C32 1.383(3) . . ? C31 C36 1.390(3) . . ? C32 C33 1.378(3) . . ? C32 H32 0.95 . . no C33 C34 1.367(3) . . ? C33 H33 0.95 . . no C34 C35 1.373(4) . . ? C34 H34 0.95 . . no C35 C36 1.394(4) . . ? C35 H35 0.95 . . no C36 H36 0.95 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 O12 C13 121.6(2) . . . ? C2 C1 C3 58.8(2) . . . ? C2 C1 C11 119.8(2) . . . ? C2 C1 H1 116.2 . . . no C3 C1 C11 117.2(2) . . . ? C3 C1 H1 116.2 . . . no C11 C1 H1 116.2 . . . no C1 C2 C3 61.6(2) . . . ? C1 C2 C21 119.7(2) . . . ? C1 C2 H2 115.0 . . . no C3 C2 C21 120.0(2) . . . ? C3 C2 H2 115.0 . . . no C21 C2 H2 115.0 . . . no C1 C3 C2 59.6(2) . . . ? C1 C3 C31 119.9(2) . . . ? C1 C3 H3 114.6 . . . no C2 C3 C31 122.5(2) . . . ? C2 C3 H3 114.6 . . . no C31 C3 H3 114.6 . . . no O11 C11 O12 125.0(2) . . . ? O11 C11 C1 124.6(2) . . . ? O12 C11 C1 110.4(2) . . . ? O12 C13 C14 110.7(2) . . . ? O12 C13 C15 109.5(2) . . . ? O12 C13 C16 101.8(2) . . . ? C14 C13 C15 113.0(2) . . . ? C14 C13 C16 110.8(2) . . . ? C15 C13 C16 110.4(2) . . . ? C13 C14 H14a 109.5 . . . no C13 C14 H14b 109.5 . . . no C13 C14 H14c 109.5 . . . no H14a C14 H14b 109.5 . . . no H14a C14 H14c 109.5 . . . no H14b C14 H14c 109.5 . . . no C13 C15 H15a 109.5 . . . no C13 C15 H15b 109.5 . . . no C13 C15 H15c 109.5 . . . no H15a C15 H15b 109.5 . . . no H15a C15 H15c 109.5 . . . no H15b C15 H15c 109.5 . . . no C13 C16 H16a 109.5 . . . no C13 C16 H16b 109.5 . . . no C13 C16 H16c 109.5 . . . no H16a C16 H16b 109.5 . . . no H16a C16 H16c 109.5 . . . no H16b C16 H16c 109.5 . . . no C2 C21 C22 113.2(2) . . . ? C2 C21 H21a 108.5 . . . no C2 C21 H21b 108.5 . . . no C22 C21 H21a 108.5 . . . no C22 C21 H21b 108.5 . . . no H21a C21 H21b 109.5 . . . no O22 C22 C21 120.9(2) . . . ? O22 C22 C23 120.4(2) . . . ? C21 C22 C23 118.8(2) . . . ? C22 C23 C24 122.9(2) . . . ? C22 C23 C28 118.6(2) . . . ? C24 C23 C28 118.5(2) . . . ? C23 C24 C25 120.8(2) . . . ? C23 C24 H24 119.6 . . . no C25 C24 H24 119.6 . . . no C24 C25 C26 119.8(2) . . . ? C24 C25 H25 120.1 . . . no C26 C25 H25 120.1 . . . no C25 C26 C27 119.9(2) . . . ? C25 C26 H26 120.1 . . . no C27 C26 H26 120.1 . . . no C26 C27 C28 120.2(2) . . . ? C26 C27 H27 119.9 . . . no C28 C27 H27 119.9 . . . no C23 C28 C27 120.8(2) . . . ? C23 C28 H28 119.6 . . . no C27 C28 H28 119.6 . . . no C3 C31 C32 119.6(2) . . . ? C3 C31 C36 122.0(2) . . . ? C32 C31 C36 118.4(2) . . . ? C31 C32 C33 121.1(2) . . . ? C31 C32 H32 119.4 . . . no C33 C32 H32 119.4 . . . no C32 C33 C34 120.2(3) . . . ? C32 C33 H33 119.9 . . . no C34 C33 H33 119.9 . . . no C33 C34 C35 120.1(2) . . . ? C33 C34 H34 119.9 . . . no C35 C34 H34 120.0 . . . no C34 C35 C36 120.1(2) . . . ? C34 C35 H35 120.0 . . . no C36 C35 H35 120.0 . . . no C31 C36 C35 120.1(2) . . . ? C31 C36 H36 119.9 . . . no C35 C36 H36 119.9 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O11 H1 2.4256 . 1_655 no O11 H21a 2.4701 . 1_655 no O11 H3 2.8943 . 1_655 no O11 H15b 2.9084 . 3_656 no O11 C1 3.195(2) . 1_655 no O11 C21 3.349(3) . 1_655 no O11 C3 3.451(3) . 1_655 no O22 H16b 2.8148 . 4_454 no O22 H14c 3.0009 . 4_454 no O22 C16 3.451(4) . 4_454 no O22 C14 3.587(3) . 4_454 no C11 H15b 3.0126 . 3_656 no C16 H35 2.8678 . 4_455 no C22 C25 3.570(3) . 1_655 no C24 H2 3.0451 . 1_455 no C25 H34 2.9008 . 2_545 no C26 H34 3.0290 . 2_545 no C26 C33 3.582(4) . 2_445 no C33 H26 2.8463 . 2_455 no C34 H25 3.0522 . 2_455 no C35 H3 2.9971 . 1_655 no H1 H14b 2.5746 . 1_455 no H1 H15c 2.5981 . 1_455 no H15a H21b 2.5542 . 3_656 no H16a H35 2.6670 . 4_455 no H16c H24 2.6501 . 3_556 no H16c H35 2.6796 . 4_455 no H26 H33 2.5809 . 4_354 no H26 H33 2.6900 . 2_445 no H27 H32 2.4871 . 4_454 no H27 H33 2.5854 . 4_354 no H28 H32 2.5061 . 4_454 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O11 C11 O12 C13 . . . . 0.2(4) no O11 C11 C1 C2 . . . . 1.1(4) no O11 C11 C1 C3 . . . . -66.7(3) no O12 C11 C1 C2 . . . . 179.2(2) no O12 C11 C1 C3 . . . . 111.4(2) no O22 C22 C21 C2 . . . . 1.1(3) no O22 C22 C23 C24 . . . . -176.3(2) no O22 C22 C23 C28 . . . . 4.5(4) no C1 C2 C3 C31 . . . . 108.1(2) no C1 C2 C21 C22 . . . . 151.9(2) no C1 C3 C2 C21 . . . . 109.8(2) no C1 C3 C31 C32 . . . . -69.2(3) no C1 C3 C31 C36 . . . . 109.8(3) no C1 C11 O12 C13 . . . . -177.9(2) no C2 C1 C3 C31 . . . . -112.4(2) no C2 C3 C1 C11 . . . . 110.0(2) no C2 C3 C31 C32 . . . . -140.1(2) no C2 C3 C31 C36 . . . . 38.8(3) no C2 C21 C22 C23 . . . . -178.5(2) no C3 C1 C2 C21 . . . . -110.3(2) no C3 C2 C1 C11 . . . . -105.6(3) no C3 C2 C21 C22 . . . . 79.4(3) no C3 C31 C32 C33 . . . . 177.8(2) no C3 C31 C36 C35 . . . . -178.1(2) no C11 O12 C13 C14 . . . . 61.2(3) no C11 O12 C13 C15 . . . . -64.1(3) no C11 O12 C13 C16 . . . . 179.1(2) no C11 C1 C2 C21 . . . . 144.1(2) no C11 C1 C3 C31 . . . . -2.4(3) no C21 C2 C3 C31 . . . . -142.1(2) no C21 C22 C23 C24 . . . . 3.2(3) no C21 C22 C23 C28 . . . . -176.0(2) no C22 C23 C24 C25 . . . . -179.8(2) no C22 C23 C28 C27 . . . . 179.7(3) no C23 C24 C25 C26 . . . . 0.4(4) no C23 C28 C27 C26 . . . . -0.1(5) no C24 C23 C28 C27 . . . . 0.4(4) no C24 C25 C26 C27 . . . . -0.1(4) no C25 C24 C23 C28 . . . . -0.6(4) no C25 C26 C27 C28 . . . . -0.0(5) no C31 C32 C33 C34 . . . . 0.7(4) no C31 C36 C35 C34 . . . . -0.0(4) no C32 C31 C36 C35 . . . . 0.9(4) no C32 C33 C34 C35 . . . . 0.2(4) no C33 C32 C31 C36 . . . . -1.2(4) no C33 C34 C35 C36 . . . . -0.5(4) no #------------------------------------------------------------------------------ #===END