data_2100425 loop_ _publ_author_name _publ_author_address ' A. David Rae ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Anthony C. Willis ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; ' David T. Loong ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Martin G. Banwell ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_contact_author_address ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_contact_author_email ' rae@rsc.anu.edu.au ' _publ_contact_author_fax ' 61 2 6125 0750 ' _publ_contact_author_name ' A. David Rae' _publ_contact_author_phone ' 61 2 6125 3895 ' _publ_section_title ; Crystal structure of C~16~H~26~O~6~ - mgb045_rae ; _journal_coeditor_code CK5012 _journal_date_accepted 2005-12-13 _journal_date_recd_electronic 2005-04-04 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 262 _journal_page_last 267 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C16 H26 O6 ' _chemical_formula_sum 'C16 H26 O6 ' _chemical_formula_weight 314.378 _chemical_name_systematic ; ? ; _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P 31 ' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method maXus _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 9 _cell_length_a 18.6850(2) _cell_length_b 18.6850(2) _cell_length_c 12.25390(10) _cell_measurement_reflns_used 84318 _cell_measurement_temperature 200 _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.546 _cell_volume 3705.02(6) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_molecular_graphics ; ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997) ; _computing_publication_material 'maXus(Mackay et al., 1999)' _computing_structure_refinement 'RAELS2000 (Rae 2000)' _computing_structure_solution 'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_measurement_method ' \f and \w scans with CCD ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type ' MoK\a' _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 98252 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.74 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_T_max 0.985 _exptl_absorpt_correction_T_min 0.963 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; via Gaussian method (Coppens, 1970) implemented in maXus (2000) ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.268 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1530 _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _refine_diff_density_max .255 _refine_diff_density_min -.230 _refine_ls_abs_structure_details ; The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure. ; _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.281 _refine_ls_goodness_of_fit_ref 1.292 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 707 _refine_ls_number_reflns 5022 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.043 _refine_ls_R_factor_gt 0.038 _refine_ls_shift/su_max .1 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; w = 1 / ( \s^2^(Fo^2^) + 0.0009 \\times Fo^2^) ; _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.050 _refine_ls_wR_factor_gt 0.048 _refine_ls_wR_factor_ref 0.048 _reflns_number_gt 5022 _reflns_number_total 5629 _reflns_threshold_expression 'I> 3.00 \s(I)' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.035(2) 0.024(2) 0.033(2) 0.0160(10) 0.0000(10) -0.0010(10) C2 0.034(2) 0.025(2) 0.030(2) 0.0180(10) -0.0010(10) -0.0030(10) C3 0.038(2) 0.033(2) 0.032(2) 0.018(2) -0.0020(10) 0.0060(10) C4 0.052(2) 0.031(2) 0.038(2) 0.021(2) -0.006(2) -0.001(2) C5 0.041(2) 0.028(2) 0.054(2) 0.013(2) -0.008(2) 0.002(2) C6 0.048(2) 0.024(2) 0.045(2) 0.015(2) -0.003(2) -0.003(2) C7 0.056(2) 0.030(2) 0.043(2) 0.023(2) -0.003(2) -0.001(2) C8 0.054(2) 0.035(2) 0.032(2) 0.026(2) -0.001(2) 0.0030(10) C9 0.050(2) 0.036(2) 0.026(2) 0.027(2) -0.009(2) 0.0010(10) O10 0.0360(10) 0.0330(10) 0.0310(10) 0.0200(10) -0.0030(10) 0.0020(10) C11 0.050(2) 0.047(2) 0.047(2) 0.029(2) -0.007(2) 0.003(2) O12 0.053(2) 0.053(2) 0.0320(10) 0.0360(10) 0.0070(10) 0.0060(10) O13 0.0430(10) 0.0300(10) 0.0310(10) 0.0230(10) 0.0000(10) 0.0030(10) C14 0.038(2) 0.033(2) 0.031(2) 0.021(2) 0.0000(10) 0.0040(10) C15 0.042(2) 0.039(2) 0.034(2) 0.025(2) -0.0030(10) 0.0040(10) O16 0.0440(10) 0.0350(10) 0.0320(10) 0.0220(10) -0.0050(10) 0.0010(10) O17 0.0360(10) 0.0330(10) 0.0400(10) 0.0150(10) 0.0040(10) 0.0080(10) C18 0.043(2) 0.043(2) 0.051(2) 0.021(2) -0.002(2) -0.002(2) C19 0.059(2) 0.042(2) 0.041(2) 0.038(2) 0.002(2) 0.006(2) O20 0.0360(10) 0.052(2) 0.046(2) 0.0230(10) -0.0020(10) 0.0050(10) C21 0.037(2) 0.071(3) 0.079(3) 0.021(2) -0.009(2) 0.013(3) C22 0.056(2) 0.051(2) 0.041(2) 0.032(2) -0.007(2) 0.005(2) C101 0.027(2) 0.028(2) 0.021(2) 0.0140(10) -0.0020(10) -0.0040(10) C102 0.026(2) 0.029(2) 0.024(2) 0.0130(10) 0.0050(10) 0.0010(10) C103 0.030(2) 0.031(2) 0.024(2) 0.0160(10) -0.0030(10) -0.0030(10) C104 0.033(2) 0.051(2) 0.029(2) 0.022(2) -0.0060(10) -0.010(2) C105 0.028(2) 0.035(2) 0.040(2) 0.009(2) -0.003(2) -0.008(2) C106 0.028(2) 0.051(2) 0.038(2) 0.019(2) -0.004(2) -0.003(2) C107 0.031(2) 0.047(2) 0.038(2) 0.021(2) 0.0000(10) 0.002(2) C108 0.032(2) 0.053(2) 0.030(2) 0.025(2) 0.0040(10) 0.000(2) C109 0.036(2) 0.040(2) 0.028(2) 0.025(2) 0.0020(10) -0.0020(10) O110 0.0260(10) 0.0290(10) 0.0260(10) 0.0160(10) 0.0010(10) 0.0000(10) C111 0.057(2) 0.040(2) 0.049(2) 0.034(2) -0.001(2) -0.008(2) O112 0.0460(10) 0.047(2) 0.0240(10) 0.0310(10) 0.0040(10) 0.0060(10) O113 0.0250(10) 0.0340(10) 0.0220(10) 0.0160(10) 0.0000(10) -0.0020(10) C114 0.031(2) 0.040(2) 0.027(2) 0.020(2) 0.0080(10) 0.0010(10) C115 0.042(2) 0.040(2) 0.024(2) 0.027(2) 0.0040(10) -0.0020(10) O116 0.0410(10) 0.0410(10) 0.0250(10) 0.0240(10) -0.0010(10) -0.0080(10) O117 0.044(2) 0.0370(10) 0.0320(10) 0.0160(10) 0.0110(10) 0.0080(10) C118 0.037(2) 0.038(2) 0.071(3) 0.008(2) 0.004(2) 0.000(2) C119 0.037(2) 0.055(2) 0.043(2) 0.031(2) 0.004(2) -0.001(2) O120 0.053(2) 0.0340(10) 0.0380(10) 0.0250(10) 0.0020(10) 0.0020(10) C121 0.088(4) 0.036(2) 0.060(3) 0.027(2) 0.006(3) -0.009(2) C122 0.061(3) 0.067(3) 0.025(2) 0.043(2) 0.007(2) -0.005(2) C201 0.033(2) 0.023(2) 0.032(2) 0.0150(10) 0.0000(10) 0.0020(10) C202 0.034(2) 0.028(2) 0.028(2) 0.0190(10) -0.0010(10) 0.0000(10) C203 0.033(2) 0.035(2) 0.027(2) 0.018(2) -0.0050(10) 0.0010(10) C204 0.044(2) 0.035(2) 0.034(2) 0.020(2) -0.001(2) -0.0020(10) C205 0.034(2) 0.029(2) 0.048(2) 0.013(2) -0.006(2) 0.000(2) C206 0.041(2) 0.027(2) 0.036(2) 0.013(2) 0.0000(10) -0.0040(10) C207 0.045(2) 0.027(2) 0.035(2) 0.018(2) 0.003(2) 0.0050(10) C208 0.048(2) 0.033(2) 0.032(2) 0.023(2) 0.006(2) 0.0060(10) C209 0.042(2) 0.031(2) 0.030(2) 0.024(2) -0.0060(10) 0.0030(10) O210 0.0320(10) 0.0320(10) 0.0320(10) 0.0200(10) 0.0000(10) 0.0040(10) C211 0.047(2) 0.047(2) 0.043(2) 0.029(2) -0.006(2) 0.004(2) O212 0.059(2) 0.050(2) 0.0300(10) 0.0380(10) 0.0100(10) 0.0070(10) O213 0.0420(10) 0.0320(10) 0.0280(10) 0.0230(10) 0.0000(10) 0.0030(10) C214 0.046(2) 0.034(2) 0.030(2) 0.024(2) 0.0070(10) 0.0100(10) C215 0.048(2) 0.046(2) 0.029(2) 0.033(2) 0.0030(10) 0.0060(10) O216 0.0450(10) 0.0420(10) 0.0260(10) 0.0280(10) -0.0040(10) 0.0010(10) O217 0.049(2) 0.044(2) 0.0350(10) 0.0220(10) 0.0070(10) 0.0110(10) C218 0.047(2) 0.054(3) 0.059(3) 0.019(2) 0.005(2) 0.011(2) C219 0.075(3) 0.044(2) 0.038(2) 0.042(2) -0.001(2) 0.008(2) O220 0.0400(10) 0.060(2) 0.0400(10) 0.0310(10) -0.0010(10) 0.0020(10) C221 0.044(2) 0.074(3) 0.068(3) 0.030(2) -0.005(2) 0.001(3) C222 0.070(3) 0.059(3) 0.036(2) 0.044(2) -0.006(2) 0.004(2) H2 0.054(2) 0.035(2) 0.032(2) 0.026(2) -0.001(2) 0.0030(10) H3 0.050(2) 0.036(2) 0.026(2) 0.027(2) -0.009(2) 0.0010(10) H4A 0.0360(10) 0.0330(10) 0.0310(10) 0.0200(10) -0.0030(10) 0.0020(10) H4B 0.0360(10) 0.0330(10) 0.0310(10) 0.0200(10) -0.0030(10) 0.0020(10) H5A 0.050(2) 0.047(2) 0.047(2) 0.029(2) -0.007(2) 0.003(2) H5B 0.050(2) 0.047(2) 0.047(2) 0.029(2) -0.007(2) 0.003(2) H6 0.053(2) 0.053(2) 0.0320(10) 0.0360(10) 0.0070(10) 0.0060(10) H7 0.0430(10) 0.0300(10) 0.0310(10) 0.0230(10) 0.0000(10) 0.0030(10) H8A 0.038(2) 0.033(2) 0.031(2) 0.021(2) 0.0000(10) 0.0040(10) H8B 0.038(2) 0.033(2) 0.031(2) 0.021(2) 0.0000(10) 0.0040(10) H9 0.042(2) 0.039(2) 0.034(2) 0.025(2) -0.0030(10) 0.0040(10) H11A 0.0440(10) 0.0350(10) 0.0320(10) 0.0220(10) -0.0050(10) 0.0010(10) H11B 0.0440(10) 0.0350(10) 0.0320(10) 0.0220(10) -0.0050(10) 0.0010(10) H11C 0.0440(10) 0.0350(10) 0.0320(10) 0.0220(10) -0.0050(10) 0.0010(10) H18A 0.059(2) 0.042(2) 0.041(2) 0.038(2) 0.002(2) 0.006(2) H18B 0.059(2) 0.042(2) 0.041(2) 0.038(2) 0.002(2) 0.006(2) H18C 0.059(2) 0.042(2) 0.041(2) 0.038(2) 0.002(2) 0.006(2) H19A 0.0360(10) 0.052(2) 0.046(2) 0.0230(10) -0.0020(10) 0.0050(10) H19B 0.0360(10) 0.052(2) 0.046(2) 0.0230(10) -0.0020(10) 0.0050(10) H19C 0.0360(10) 0.052(2) 0.046(2) 0.0230(10) -0.0020(10) 0.0050(10) H21A 0.041(8) 0.077(10) 0.083(6) 0.026(9) -0.005(7) 0.018(8) H21B 0.039(3) 0.072(3) 0.081(5) 0.022(3) -0.011(4) 0.012(4) H21C 0.042(8) 0.076(9) 0.079(3) 0.025(8) -0.008(2) 0.014(3) H22A 0.056(2) 0.051(2) 0.041(2) 0.032(2) -0.007(2) 0.005(2) H22B 0.056(2) 0.051(2) 0.041(2) 0.032(2) -0.007(2) 0.005(2) H22C 0.056(2) 0.051(2) 0.041(2) 0.032(2) -0.007(2) 0.005(2) H102 0.032(2) 0.053(2) 0.030(2) 0.025(2) 0.0040(10) 0.000(2) H103 0.036(2) 0.040(2) 0.028(2) 0.025(2) 0.0020(10) -0.0020(10) H104A 0.0260(10) 0.0290(10) 0.0260(10) 0.0160(10) 0.0010(10) 0.0000(10) H104B 0.0260(10) 0.0290(10) 0.0260(10) 0.0160(10) 0.0010(10) 0.0000(10) H105A 0.057(2) 0.040(2) 0.049(2) 0.034(2) -0.001(2) -0.008(2) H105B 0.057(2) 0.040(2) 0.049(2) 0.034(2) -0.001(2) -0.008(2) H106 0.0460(10) 0.047(2) 0.0240(10) 0.0310(10) 0.0040(10) 0.0060(10) H107 0.0250(10) 0.0340(10) 0.0220(10) 0.0160(10) 0.0000(10) -0.0020(10) H108A 0.031(2) 0.040(2) 0.027(2) 0.020(2) 0.0080(10) 0.0010(10) H108B 0.031(2) 0.040(2) 0.027(2) 0.020(2) 0.0080(10) 0.0010(10) H109 0.042(2) 0.040(2) 0.024(2) 0.027(2) 0.0040(10) -0.0020(10) H111A 0.0410(10) 0.0410(10) 0.0250(10) 0.0240(10) -0.0010(10) -0.0080(10) H111B 0.0410(10) 0.0410(10) 0.0250(10) 0.0240(10) -0.0010(10) -0.0080(10) H111C 0.0410(10) 0.0410(10) 0.0250(10) 0.0240(10) -0.0010(10) -0.0080(10) H118A 0.037(2) 0.055(2) 0.043(2) 0.031(2) 0.004(2) -0.001(2) H118B 0.037(2) 0.055(2) 0.043(2) 0.031(2) 0.004(2) -0.001(2) H118C 0.037(2) 0.055(2) 0.043(2) 0.031(2) 0.004(2) -0.001(2) H119A 0.053(2) 0.0340(10) 0.0380(10) 0.0250(10) 0.0020(10) 0.0020(10) H119B 0.053(2) 0.0340(10) 0.0380(10) 0.0250(10) 0.0020(10) 0.0020(10) H119C 0.053(2) 0.0340(10) 0.0380(10) 0.0250(10) 0.0020(10) 0.0020(10) H121A 0.094(11) 0.041(8) 0.064(7) 0.033(9) 0.010(8) -0.005(7) H121B 0.089(4) 0.038(4) 0.062(4) 0.029(4) 0.004(4) -0.011(4) H121C 0.092(8) 0.040(7) 0.060(3) 0.031(7) 0.006(3) -0.009(2) H122A 0.061(3) 0.067(3) 0.025(2) 0.043(2) 0.007(2) -0.005(2) H122B 0.061(3) 0.067(3) 0.025(2) 0.043(2) 0.007(2) -0.005(2) H122C 0.061(3) 0.067(3) 0.025(2) 0.043(2) 0.007(2) -0.005(2) H202 0.048(2) 0.033(2) 0.032(2) 0.023(2) 0.006(2) 0.0060(10) H203 0.042(2) 0.031(2) 0.030(2) 0.024(2) -0.0060(10) 0.0030(10) H204A 0.0320(10) 0.0320(10) 0.0320(10) 0.0200(10) 0.0000(10) 0.0040(10) H204B 0.0320(10) 0.0320(10) 0.0320(10) 0.0200(10) 0.0000(10) 0.0040(10) H205A 0.047(2) 0.047(2) 0.043(2) 0.029(2) -0.006(2) 0.004(2) H205B 0.047(2) 0.047(2) 0.043(2) 0.029(2) -0.006(2) 0.004(2) H206 0.059(2) 0.050(2) 0.0300(10) 0.0380(10) 0.0100(10) 0.0070(10) H207 0.0420(10) 0.0320(10) 0.0280(10) 0.0230(10) 0.0000(10) 0.0030(10) H208A 0.046(2) 0.034(2) 0.030(2) 0.024(2) 0.0070(10) 0.0100(10) H208B 0.046(2) 0.034(2) 0.030(2) 0.024(2) 0.0070(10) 0.0100(10) H209 0.048(2) 0.046(2) 0.029(2) 0.033(2) 0.0030(10) 0.0060(10) H211A 0.0450(10) 0.0420(10) 0.0260(10) 0.0280(10) -0.0040(10) 0.0010(10) H211B 0.0450(10) 0.0420(10) 0.0260(10) 0.0280(10) -0.0040(10) 0.0010(10) H211C 0.0450(10) 0.0420(10) 0.0260(10) 0.0280(10) -0.0040(10) 0.0010(10) H218A 0.075(3) 0.044(2) 0.038(2) 0.042(2) -0.001(2) 0.008(2) H218B 0.075(3) 0.044(2) 0.038(2) 0.042(2) -0.001(2) 0.008(2) H218C 0.075(3) 0.044(2) 0.038(2) 0.042(2) -0.001(2) 0.008(2) H219A 0.0400(10) 0.060(2) 0.0400(10) 0.0310(10) -0.0010(10) 0.0020(10) H219B 0.0400(10) 0.060(2) 0.0400(10) 0.0310(10) -0.0010(10) 0.0020(10) H219C 0.0400(10) 0.060(2) 0.0400(10) 0.0310(10) -0.0010(10) 0.0020(10) H221A 0.049(9) 0.080(10) 0.072(7) 0.036(9) -0.001(8) 0.006(8) H221B 0.046(5) 0.076(4) 0.070(4) 0.032(4) -0.007(4) 0.000(4) H221C 0.047(7) 0.077(6) 0.068(3) 0.034(6) -0.004(2) 0.002(3) H222A 0.070(3) 0.059(3) 0.036(2) 0.044(2) -0.006(2) 0.004(2) H222B 0.070(3) 0.059(3) 0.036(2) 0.044(2) -0.006(2) 0.004(2) H222C 0.070(3) 0.059(3) 0.036(2) 0.044(2) -0.006(2) 0.004(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy C1 0.5333(2) 0.7476(2) 0.7351(3) 0.0300(10) Uani d ? . 1.0 C2 0.5201(2) 0.7819(2) 0.6298(3) 0.0280(10) Uani d ? . 1.0 C3 0.4439(2) 0.7172(2) 0.5690(3) 0.0340(10) Uani d ? . 1.0 C4 0.4518(3) 0.6446(2) 0.5272(3) 0.0400(10) Uani d ? . 1.0 C5 0.4288(2) 0.5755(2) 0.6120(4) 0.0430(10) Uani d ? . 1.0 C6 0.4890(2) 0.5445(2) 0.6155(3) 0.0400(10) Uani d ? . 1.0 C7 0.5372(3) 0.5514(2) 0.6976(3) 0.0420(10) Uani d ? . 1.0 C8 0.5417(3) 0.5924(2) 0.8055(3) 0.0390(10) Uani d ? . 1.0 C9 0.6065(2) 0.6835(2) 0.8095(3) 0.0350(10) Uani d ? . 1.0 O10 0.59220(10) 0.72730(10) 0.7201(2) 0.0320(10) Uani d ? . 1.0 C11 0.6940(2) 0.7007(2) 0.7925(2) 0.0460(10) Uani d ? . 1.0 O12 0.4962(2) 0.7379(2) 0.8193(2) 0.0410(10) Uani d ? . 1.0 O13 0.5108(2) 0.85100(10) 0.6597(2) 0.0320(10) Uani d ? . 1.0 C14 0.5000(2) 0.8912(2) 0.5670(3) 0.0320(10) Uani d ? . 1.0 C15 0.4268(2) 0.8276(2) 0.4959(2) 0.0360(10) Uani d ? . 1.0 O16 0.4357(2) 0.7580(2) 0.4735(2) 0.0360(10) Uani d ? . 1.0 O17 0.5705(2) 0.9219(2) 0.4981(2) 0.0370(10) Uani d ? . 1.0 C18 0.6455(2) 0.9896(2) 0.5388(2) 0.0460(10) Uani d ? . 1.0 C19 0.4875(2) 0.9593(2) 0.6139(2) 0.0420(10) Uani d ? . 1.0 O20 0.3561(2) 0.8059(2) 0.5607(2) 0.0440(10) Uani d ? . 1.0 C21 0.2795(2) 0.7425(2) 0.5179(2) 0.0650(10) Uani d ? . 1.0 C22 0.4232(3) 0.8616(2) 0.3849(2) 0.0470(10) Uani d ? . 1.0 C101 0.9251(2) 0.8018(2) 0.2630(3) 0.0250(10) Uani d ? . 1.0 C102 0.8876(2) 0.8142(2) 0.3666(3) 0.0260(10) Uani d ? . 1.0 C103 0.9500(2) 0.8900(2) 0.4312(3) 0.0280(10) Uani d ? . 1.0 C104 1.0222(2) 0.8817(3) 0.4757(3) 0.0370(10) Uani d ? . 1.0 C105 1.0937(2) 0.9088(2) 0.3926(3) 0.0370(10) Uani d ? . 1.0 C106 1.1278(2) 0.8510(3) 0.3898(3) 0.0400(10) Uani d ? . 1.0 C107 1.1236(2) 0.8033(3) 0.3059(3) 0.0380(10) Uani d ? . 1.0 C108 1.0837(2) 0.8000(3) 0.1978(3) 0.0370(10) Uani d ? . 1.0 C109 0.9935(2) 0.7323(2) 0.1921(3) 0.0320(10) Uani d ? . 1.0 O110 0.94770(10) 0.74590(10) 0.2797(2) 0.0260(10) Uani d ? . 1.0 C111 0.9791(2) 0.6458(2) 0.2084(2) 0.0440(10) Uani d ? . 1.0 O112 0.9339(2) 0.8394(2) 0.1797(2) 0.0360(10) Uani d ? . 1.0 O113 0.81870(10) 0.82250(10) 0.3357(2) 0.0260(10) Uani d ? . 1.0 C114 0.7765(2) 0.8323(2) 0.4267(3) 0.0310(10) Uani d ? . 1.0 C115 0.8387(2) 0.9067(2) 0.4980(2) 0.0330(10) Uani d ? . 1.0 O116 0.9079(2) 0.8980(2) 0.5235(2) 0.0340(10) Uani d ? . 1.0 O117 0.7472(2) 0.7641(2) 0.4979(2) 0.0390(10) Uani d ? . 1.0 C118 0.6873(2) 0.6869(2) 0.4517(2) 0.0530(10) Uani d ? . 1.0 C119 0.7088(2) 0.8449(3) 0.3785(2) 0.0410(10) Uani d ? . 1.0 O120 0.8618(2) 0.97630(10) 0.4304(2) 0.0400(10) Uani d ? . 1.0 C121 0.9230(3) 1.0541(2) 0.4726(2) 0.0630(10) Uani d ? . 1.0 C122 0.8034(2) 0.9118(3) 0.6073(2) 0.0460(10) Uani d ? . 1.0 C201 0.8612(2) 0.3993(2) 0.7394(3) 0.0290(10) Uani d ? . 1.0 C202 0.8528(2) 0.4383(2) 0.6357(3) 0.0280(10) Uani d ? . 1.0 C203 0.7752(2) 0.3781(2) 0.5720(3) 0.0310(10) Uani d ? . 1.0 C204 0.7781(2) 0.3038(2) 0.5284(3) 0.0380(10) Uani d ? . 1.0 C205 0.7447(2) 0.2312(2) 0.6091(3) 0.0380(10) Uani d ? . 1.0 C206 0.7975(2) 0.1912(2) 0.6142(3) 0.0370(10) Uani d ? . 1.0 C207 0.8427(2) 0.1922(2) 0.6981(3) 0.0360(10) Uani d ? . 1.0 C208 0.8485(2) 0.2331(2) 0.8054(3) 0.0370(10) Uani d ? . 1.0 C209 0.9209(2) 0.3215(2) 0.8123(3) 0.0320(10) Uani d ? . 1.0 O210 0.91500(10) 0.37180(10) 0.7240(2) 0.0300(10) Uani d ? . 1.0 C211 1.0038(2) 0.3268(2) 0.7968(2) 0.0430(10) Uani d ? . 1.0 O212 0.8242(2) 0.3906(2) 0.8230(2) 0.0410(10) Uani d ? . 1.0 O213 0.8483(2) 0.50930(10) 0.6679(2) 0.0320(10) Uani d ? . 1.0 C214 0.8431(2) 0.5539(2) 0.5760(3) 0.0350(10) Uani d ? . 1.0 C215 0.7677(2) 0.4951(2) 0.5051(2) 0.0370(10) Uani d ? . 1.0 O216 0.7706(2) 0.4227(2) 0.4788(2) 0.0350(10) Uani d ? . 1.0 O217 0.9128(2) 0.5789(2) 0.5067(2) 0.0430(10) Uani d ? . 1.0 C218 0.9918(2) 0.6333(2) 0.5535(2) 0.0560(10) Uani d ? . 1.0 C219 0.8382(3) 0.6261(2) 0.6241(2) 0.0470(10) Uani d ? . 1.0 O220 0.6983(2) 0.4764(2) 0.5704(2) 0.0440(10) Uani d ? . 1.0 C221 0.6198(2) 0.4183(2) 0.5263(2) 0.0620(10) Uani d ? . 1.0 C222 0.7663(3) 0.5326(2) 0.3958(2) 0.0500(10) Uani d ? . 1.0 H2 0.572(3) 0.808(3) 0.586(4) 0.0390(10) Uani d ? . 1.0 H3 0.386(3) 0.699(3) 0.621(4) 0.0350(10) Uani d ? . 1.0 H4A 0.425(3) 0.626(3) 0.460(4) 0.0320(10) Uani d ? . 1.0 H4B 0.509(3) 0.671(3) 0.497(4) 0.0320(10) Uani d ? . 1.0 H5A 0.430(3) 0.596(3) 0.690(5) 0.0460(10) Uani d ? . 1.0 H5B 0.362(3) 0.527(3) 0.591(4) 0.0460(10) Uani d ? . 1.0 H6 0.486(3) 0.520(4) 0.544(4) 0.0410(10) Uani d ? . 1.0 H7 0.567(3) 0.519(3) 0.682(4) 0.0320(10) Uani d ? . 1.0 H8A 0.486(3) 0.589(3) 0.827(4) 0.0320(10) Uani d ? . 1.0 H8B 0.552(3) 0.569(3) 0.873(4) 0.0320(10) Uani d ? . 1.0 H9 0.601(3) 0.706(3) 0.878(4) 0.0360(10) Uani d ? . 1.0 H11A 0.7068(9) 0.6693(16) 0.8451(17) 0.0360(10) Uani d ? . 1.0 H11B 0.7331(6) 0.7596(7) 0.802(3) 0.0360(10) Uani d ? . 1.0 H11C 0.7002(8) 0.6846(18) 0.7187(11) 0.0360(10) Uani d ? . 1.0 H18A 0.6916(8) 0.9954(13) 0.4938(17) 0.0420(10) Uani d ? . 1.0 H18B 0.6528(11) 0.9781(11) 0.6149(12) 0.0420(10) Uani d ? . 1.0 H18C 0.6415(10) 1.0400(8) 0.535(2) 0.0420(10) Uani d ? . 1.0 H19A 0.488(2) 0.9952(13) 0.5555(8) 0.0440(10) Uani d ? . 1.0 H19B 0.5317(12) 0.9926(13) 0.666(2) 0.0440(10) Uani d ? . 1.0 H19C 0.4345(11) 0.9354(6) 0.652(2) 0.0440(10) Uani d ? . 1.0 H21A 0.2361(8) 0.729(2) 0.5724(17) 0.069(6) Uani d ? . 1.0 H21B 0.2846(11) 0.6937(11) 0.503(3) 0.066(2) Uani d ? . 1.0 H21C 0.2672(15) 0.7628(12) 0.451(2) 0.067(2) Uani d ? . 1.0 H22A 0.417(2) 0.9099(15) 0.3934(8) 0.0470(10) Uani d ? . 1.0 H22B 0.3766(14) 0.8196(10) 0.3429(13) 0.0470(10) Uani d ? . 1.0 H22C 0.4743(11) 0.878(2) 0.3445(14) 0.0470(10) Uani d ? . 1.0 H102 0.872(3) 0.768(3) 0.409(4) 0.0370(10) Uani d ? . 1.0 H103 0.968(3) 0.937(3) 0.383(4) 0.0320(10) Uani d ? . 1.0 H104A 1.048(3) 0.922(3) 0.538(4) 0.0260(10) Uani d ? . 1.0 H104B 1.006(3) 0.821(3) 0.496(4) 0.0260(10) Uani d ? . 1.0 H105A 1.076(3) 0.917(3) 0.318(5) 0.0440(10) Uani d ? . 1.0 H105B 1.129(4) 0.955(4) 0.411(4) 0.0440(10) Uani d ? . 1.0 H106 1.155(3) 0.849(3) 0.458(4) 0.0360(10) Uani d ? . 1.0 H107 1.149(3) 0.762(3) 0.302(4) 0.0260(10) Uani d ? . 1.0 H108A 1.088(3) 0.856(3) 0.184(4) 0.0310(10) Uani d ? . 1.0 H108B 1.115(3) 0.791(3) 0.143(4) 0.0310(10) Uani d ? . 1.0 H109 0.965(3) 0.736(3) 0.121(4) 0.0330(10) Uani d ? . 1.0 H111A 1.0110(15) 0.6343(8) 0.1552(17) 0.0340(10) Uani d ? . 1.0 H111B 0.9204(6) 0.6053(6) 0.199(2) 0.0340(10) Uani d ? . 1.0 H111C 0.9961(17) 0.6401(8) 0.2819(11) 0.0340(10) Uani d ? . 1.0 H118A 0.6750(15) 0.6429(7) 0.5049(13) 0.0410(10) Uani d ? . 1.0 H118B 0.7102(10) 0.6775(11) 0.3846(15) 0.0410(10) Uani d ? . 1.0 H118C 0.6371(9) 0.6893(10) 0.435(2) 0.0410(10) Uani d ? . 1.0 H119A 0.6745(13) 0.848(2) 0.4367(8) 0.0400(10) Uani d ? . 1.0 H119B 0.6738(13) 0.7989(11) 0.330(2) 0.0400(10) Uani d ? . 1.0 H119C 0.7331(6) 0.8963(11) 0.337(2) 0.0400(10) Uani d ? . 1.0 H121A 0.940(2) 1.0956(9) 0.4143(13) 0.066(6) Uani d ? . 1.0 H121B 0.9703(13) 1.0493(10) 0.498(3) 0.064(2) Uani d ? . 1.0 H121C 0.8991(11) 1.0691(14) 0.534(2) 0.065(2) Uani d ? . 1.0 H122A 0.7569(15) 0.921(2) 0.5964(8) 0.0460(10) Uani d ? . 1.0 H122B 0.8457(9) 0.9573(15) 0.6505(14) 0.0460(10) Uani d ? . 1.0 H122C 0.784(2) 0.8602(10) 0.6477(14) 0.0460(10) Uani d ? . 1.0 H202 0.901(3) 0.460(3) 0.591(4) 0.0370(10) Uani d ? . 1.0 H203 0.728(3) 0.365(3) 0.620(4) 0.0320(10) Uani d ? . 1.0 H204A 0.754(3) 0.290(3) 0.457(4) 0.0300(10) Uani d ? . 1.0 H204B 0.838(3) 0.320(3) 0.513(4) 0.0300(10) Uani d ? . 1.0 H205A 0.745(3) 0.252(3) 0.692(4) 0.0430(10) Uani d ? . 1.0 H205B 0.684(3) 0.193(3) 0.593(4) 0.0430(10) Uani d ? . 1.0 H206 0.793(3) 0.156(3) 0.549(4) 0.0410(10) Uani d ? . 1.0 H207 0.888(3) 0.168(3) 0.681(3) 0.0320(10) Uani d ? . 1.0 H208A 0.795(3) 0.237(3) 0.824(4) 0.0350(10) Uani d ? . 1.0 H208B 0.861(3) 0.208(3) 0.872(4) 0.0350(10) Uani d ? . 1.0 H209 0.920(3) 0.351(3) 0.883(4) 0.0370(10) Uani d ? . 1.0 H211A 1.0081(9) 0.2871(14) 0.8443(19) 0.0350(10) Uani d ? . 1.0 H211B 1.0485(6) 0.3823(8) 0.815(2) 0.0350(10) Uani d ? . 1.0 H211C 1.0101(10) 0.3145(19) 0.7210(9) 0.0350(10) Uani d ? . 1.0 H218A 1.0347(7) 0.6337(16) 0.5066(16) 0.0470(10) Uani d ? . 1.0 H218B 0.9940(10) 0.6130(13) 0.6266(13) 0.0470(10) Uani d ? . 1.0 H218C 0.9990(11) 0.6889(8) 0.558(2) 0.0470(10) Uani d ? . 1.0 H219A 0.834(2) 0.6598(13) 0.5657(8) 0.0440(10) Uani d ? . 1.0 H219B 0.8874(11) 0.6607(12) 0.668(2) 0.0440(10) Uani d ? . 1.0 H219C 0.7894(12) 0.6060(6) 0.671(2) 0.0440(10) Uani d ? . 1.0 H221A 0.5780(8) 0.402(2) 0.5840(13) 0.065(6) Uani d ? . 1.0 H221B 0.6224(11) 0.3701(13) 0.500(3) 0.063(2) Uani d ? . 1.0 H221C 0.6070(13) 0.4447(11) 0.466(2) 0.063(2) Uani d ? . 1.0 H222A 0.762(2) 0.5823(14) 0.4069(8) 0.0500(10) Uani d ? . 1.0 H222B 0.7188(14) 0.4929(10) 0.3528(14) 0.0500(10) Uani d ? . 1.0 H222C 0.8169(12) 0.548(2) 0.3552(14) 0.0500(10) Uani d ? . 1.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C ' 'C ' 0.0033 0.0016 International_Tables_Vol_IV_Table_2.2A 'H ' 'H ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2A 'O ' 'O ' 0.0106 0.0060 International_Tables_Vol_IV_Table_2.2A loop_ _diffrn_radiation_wavelength 0.71073 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 1 1 0.160 -1 -1 -1 0.160 2 -1 -1 0.100 -2 1 1 0.180 -3 5 -2 0.243 3 -5 2 0.231 1 -2 0 0.135 -1 2 0 0.298 17 -6 1 0.148 -2 -4 0 0.172 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 O10 . . . 109.4(3) yes C2 C1 O12 . . . 126.1(3) yes O10 C1 O12 . . . 124.5(3) yes C1 C2 C3 . . . 111.4(3) yes C1 C2 O13 . . . 106.4(2) yes C1 C2 H2 . . . 110.(3) no C3 C2 O13 . . . 110.7(3) yes C3 C2 H2 . . . 115.(3) no O13 C2 H2 . . . 103.(3) no C2 C3 C4 . . . 113.7(3) yes C2 C3 O16 . . . 106.3(3) yes C2 C3 H3 . . . 109.(2) no C4 C3 O16 . . . 106.3(3) yes C4 C3 H3 . . . 115.(2) yes O16 C3 H3 . . . 105.(2) yes C3 C4 C5 . . . 114.1(3) yes C3 C4 H4A . . . 111.(3) no C3 C4 H4B . . . 104.(3) no C5 C4 H4A . . . 114.(3) no C5 C4 H4B . . . 116.(3) no H4A C4 H4B . . . 96.(4) no C4 C5 C6 . . . 113.1(3) yes C4 C5 H5A . . . 111.(3) no C4 C5 H5B . . . 105.(3) no C6 C5 H5A . . . 104.(3) no C6 C5 H5B . . . 115.(3) no H5A C5 H5B . . . 108.(4) no C5 C6 C7 . . . 126.4(4) yes C5 C6 H6 . . . 106.(3) no C7 C6 H6 . . . 128.(3) no C6 C7 C8 . . . 125.7(4) yes C6 C7 H7 . . . 110.(3) no C8 C7 H7 . . . 124.(3) no C7 C8 C9 . . . 114.1(3) yes C7 C8 H8A . . . 112.(3) no C7 C8 H8B . . . 118.(3) no C9 C8 H8A . . . 106.(3) no C9 C8 H8B . . . 105.(3) no H8A C8 H8B . . . 100.(4) no C8 C9 O10 . . . 109.6(3) yes C8 C9 C11 . . . 113.9(3) yes C8 C9 H9 . . . 109.(3) no O10 C9 C11 . . . 104.9(2) yes O10 C9 H9 . . . 108.(3) no C11 C9 H9 . . . 112.(3) no C1 O10 C9 . . . 117.2(2) yes C9 C11 H11A . . . 110.1(5) no C9 C11 H11B . . . 110.1(5) no C9 C11 H11C . . . 110.1(5) no H11A C11 H11B . . . 108.8(5) no H11A C11 H11C . . . 108.8(5) no H11B C11 H11C . . . 108.8(5) no C2 O13 C14 . . . 112.4(2) yes O13 C14 C15 . . . 110.2(2) yes O13 C14 O17 . . . 109.8(2) yes O13 C14 C19 . . . 105.1(2) yes C15 C14 O17 . . . 105.1(2) yes C15 C14 C19 . . . 114.0(3) yes O17 C14 C19 . . . 112.7(3) yes C14 C15 O16 . . . 110.3(3) yes C14 C15 O20 . . . 104.1(2) yes C14 C15 C22 . . . 112.8(3) yes O16 C15 O20 . . . 111.5(3) yes O16 C15 C22 . . . 105.1(3) yes O20 C15 C22 . . . 113.1(3) yes C3 O16 C15 . . . 114.8(2) yes C14 O17 C18 . . . 116.8(2) yes O17 C18 H18A . . . 108.7(7) no O17 C18 H18B . . . 108.7(7) no O17 C18 H18C . . . 108.7(7) no H18A C18 H18B . . . 110.3(7) no H18A C18 H18C . . . 110.3(7) no H18B C18 H18C . . . 110.3(7) no C14 C19 H19A . . . 110.1(5) no C14 C19 H19B . . . 110.1(5) no C14 C19 H19C . . . 110.1(5) no H19A C19 H19B . . . 108.8(5) no H19A C19 H19C . . . 108.8(5) no H19B C19 H19C . . . 108.8(5) no C15 O20 C21 . . . 115.9(3) yes O20 C21 H21A . . . 108.7(7) no O20 C21 H21B . . . 108.7(7) no O20 C21 H21C . . . 108.7(7) no H21A C21 H21B . . . 110.3(7) no H21A C21 H21C . . . 110.3(7) no H21B C21 H21C . . . 110.3(7) no C15 C22 H22A . . . 110.1(5) no C15 C22 H22B . . . 110.1(5) no C15 C22 H22C . . . 110.1(5) no H22A C22 H22B . . . 108.8(5) no H22A C22 H22C . . . 108.8(5) no H22B C22 H22C . . . 108.8(5) no C102 C101 O110 . . . 110.1(3) yes C102 C101 O112 . . . 123.9(3) yes O110 C101 O112 . . . 125.9(3) yes C101 C102 C103 . . . 112.1(2) yes C101 C102 O113 . . . 107.7(2) yes C101 C102 H102 . . . 106.(3) no C103 C102 O113 . . . 110.5(3) yes C103 C102 H102 . . . 109.(3) no O113 C102 H102 . . . 112.(3) no C102 C103 C104 . . . 113.1(3) yes C102 C103 O116 . . . 107.6(2) yes C102 C103 H103 . . . 107.(3) no C104 C103 O116 . . . 106.7(3) yes C104 C103 H103 . . . 112.(3) no O116 C103 H103 . . . 110.(3) no C103 C104 C105 . . . 113.2(3) yes C103 C104 H104A . . . 108.(2) no C103 C104 H104B . . . 113.(2) no C105 C104 H104A . . . 104.(3) no C105 C104 H104B . . . 104.(2) no H104A C104 H104B . . . 114.(3) no C104 C105 C106 . . . 112.8(3) yes C104 C105 H105A . . . 111.(3) no C104 C105 H105B . . . 106.(4) no C106 C105 H105A . . . 112.(3) no C106 C105 H105B . . . 111.(4) no H105A C105 H105B . . . 104.(5) no C105 C106 C107 . . . 126.3(3) yes C105 C106 H106 . . . 115.(3) no C107 C106 H106 . . . 119.(3) no C106 C107 C108 . . . 124.6(3) yes C106 C107 H107 . . . 127.(2) no C108 C107 H107 . . . 108.(2) no C107 C108 C109 . . . 113.2(3) yes C107 C108 H108A . . . 109.(3) no C107 C108 H108B . . . 107.(3) no C109 C108 H108A . . . 109.(3) no C109 C108 H108B . . . 110.(3) no H108A C108 H108B . . . 109.(4) no C108 C109 O110 . . . 108.7(3) yes C108 C109 C111 . . . 114.4(3) yes C108 C109 H109 . . . 112.(3) no O110 C109 C111 . . . 106.2(2) yes O110 C109 H109 . . . 103.(3) no C111 C109 H109 . . . 111.(3) no C101 O110 C109 . . . 117.8(2) yes C109 C111 H111A . . . 110.1(5) no C109 C111 H111B . . . 110.1(5) no C109 C111 H111C . . . 110.1(5) no H111A C111 H111B . . . 108.8(5) no H111A C111 H111C . . . 108.8(5) no H111B C111 H111C . . . 108.8(5) no C102 O113 C114 . . . 113.2(2) yes O113 C114 C115 . . . 109.7(2) yes O113 C114 O117 . . . 110.9(2) yes O113 C114 C119 . . . 105.8(2) yes C115 C114 O117 . . . 103.8(2) yes C115 C114 C119 . . . 112.8(3) yes O117 C114 C119 . . . 113.9(3) yes C114 C115 O116 . . . 109.7(2) yes C114 C115 O120 . . . 103.9(2) yes C114 C115 C122 . . . 113.4(3) yes O116 C115 O120 . . . 111.0(3) yes O116 C115 C122 . . . 105.3(2) yes O120 C115 C122 . . . 113.7(3) yes C103 O116 C115 . . . 114.8(2) yes C114 O117 C118 . . . 115.0(2) yes O117 C118 H118A . . . 108.7(7) no O117 C118 H118B . . . 108.7(7) no O117 C118 H118C . . . 108.7(7) no H118A C118 H118B . . . 110.3(7) no H118A C118 H118C . . . 110.3(7) no H118B C118 H118C . . . 110.3(7) no C114 C119 H119A . . . 110.1(5) no C114 C119 H119B . . . 110.1(5) no C114 C119 H119C . . . 110.1(5) no H119A C119 H119B . . . 108.8(5) no H119A C119 H119C . . . 108.8(5) no H119B C119 H119C . . . 108.8(5) no C115 O120 C121 . . . 116.5(3) yes O120 C121 H121A . . . 108.7(7) no O120 C121 H121B . . . 108.7(7) no O120 C121 H121C . . . 108.7(7) no H121A C121 H121B . . . 110.3(7) no H121A C121 H121C . . . 110.3(7) no H121B C121 H121C . . . 110.3(7) no C115 C122 H122A . . . 110.1(5) no C115 C122 H122B . . . 110.1(5) no C115 C122 H122C . . . 110.1(5) no H122A C122 H122B . . . 108.8(5) no H122A C122 H122C . . . 108.8(5) no H122B C122 H122C . . . 108.8(5) no C202 C201 O210 . . . 110.0(3) yes C202 C201 O212 . . . 126.2(3) yes O210 C201 O212 . . . 123.7(3) yes C201 C202 C203 . . . 111.2(3) yes C201 C202 O213 . . . 106.5(2) yes C201 C202 H202 . . . 113.(3) no C203 C202 O213 . . . 110.5(3) yes C203 C202 H202 . . . 111.(3) no O213 C202 H202 . . . 104.(3) no C202 C203 C204 . . . 113.6(3) yes C202 C203 O216 . . . 106.7(3) yes C202 C203 H203 . . . 107.(3) no C204 C203 O216 . . . 106.8(3) yes C204 C203 H203 . . . 115.(3) no O216 C203 H203 . . . 108.(3) no C203 C204 C205 . . . 113.4(3) yes C203 C204 H204A . . . 110.(3) no C203 C204 H204B . . . 109.(3) no C205 C204 H204A . . . 115.(3) no C205 C204 H204B . . . 106.(3) no H204A C204 H204B . . . 102.(4) no C204 C205 C206 . . . 112.8(3) yes C204 C205 H205A . . . 111.(3) no C204 C205 H205B . . . 109.(3) no C206 C205 H205A . . . 105.(3) no C206 C205 H205B . . . 115.(3) no H205A C205 H205B . . . 104.(4) no C205 C206 C207 . . . 126.5(3) yes C205 C206 H206 . . . 116.(3) no C207 C206 H206 . . . 118.(3) no C206 C207 C208 . . . 125.0(3) yes C206 C207 H207 . . . 116.(2) no C208 C207 H207 . . . 119.(2) no C207 C208 C209 . . . 113.6(3) yes C207 C208 H208A . . . 113.(3) no C207 C208 H208B . . . 117.(3) no C209 C208 H208A . . . 106.(3) no C209 C208 H208B . . . 100.(3) no H208A C208 H208B . . . 107.(4) no C208 C209 O210 . . . 109.9(3) yes C208 C209 C211 . . . 112.9(3) yes C208 C209 H209 . . . 112.(3) no O210 C209 C211 . . . 105.5(2) yes O210 C209 H209 . . . 105.(3) no C211 C209 H209 . . . 111.(3) no C201 O210 C209 . . . 116.6(2) yes C209 C211 H211A . . . 110.1(5) no C209 C211 H211B . . . 110.1(5) no C209 C211 H211C . . . 110.1(5) no H211A C211 H211B . . . 108.8(5) no H211A C211 H211C . . . 108.8(5) no H211B C211 H211C . . . 108.8(5) no C202 O213 C214 . . . 112.0(2) yes O213 C214 C215 . . . 109.3(2) yes O213 C214 O217 . . . 110.1(3) yes O213 C214 C219 . . . 105.3(2) yes C215 C214 O217 . . . 104.9(2) yes C215 C214 C219 . . . 114.2(3) yes O217 C214 C219 . . . 113.1(3) yes C214 C215 O216 . . . 110.4(2) yes C214 C215 O220 . . . 104.8(2) yes C214 C215 C222 . . . 112.7(3) yes O216 C215 O220 . . . 111.2(3) yes O216 C215 C222 . . . 105.0(3) yes O220 C215 C222 . . . 112.9(3) yes C203 O216 C215 . . . 114.4(2) yes C214 O217 C218 . . . 116.4(3) yes O217 C218 H218A . . . 108.7(7) no O217 C218 H218B . . . 108.7(7) no O217 C218 H218C . . . 108.7(7) no H218A C218 H218B . . . 110.3(7) no H218A C218 H218C . . . 110.3(7) no H218B C218 H218C . . . 110.3(7) no C214 C219 H219A . . . 110.1(5) no C214 C219 H219B . . . 110.1(5) no C214 C219 H219C . . . 110.1(5) no H219A C219 H219B . . . 108.8(5) no H219A C219 H219C . . . 108.8(5) no H219B C219 H219C . . . 108.8(5) no C215 O220 C221 . . . 116.2(3) yes O220 C221 H221A . . . 108.7(7) no O220 C221 H221B . . . 108.7(7) no O220 C221 H221C . . . 108.7(7) no H221A C221 H221B . . . 110.3(7) no H221A C221 H221C . . . 110.3(7) no H221B C221 H221C . . . 110.3(7) no C215 C222 H222A . . . 110.1(5) no C215 C222 H222B . . . 110.1(5) no C215 C222 H222C . . . 110.1(5) no H222A C222 H222B . . . 108.8(5) no H222A C222 H222C . . . 108.8(5) no H222B C222 H222C . . . 108.8(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.516(5) yes C1 O10 . . 1.344(4) yes C1 O12 . . 1.205(4) yes C2 C3 . . 1.524(5) yes C2 O13 . . 1.434(4) yes C2 H2 . . 1.00(5) no C3 C4 . . 1.524(5) yes C3 O16 . . 1.447(4) yes C3 H3 . . 1.15(5) no C4 C5 . . 1.542(5) yes C4 H4A . . 0.93(5) no C4 H4B . . 1.00(5) no C5 C6 . . 1.503(5) yes C5 H5A . . 1.02(6) no C5 H5B . . 1.15(5) no C6 C7 . . 1.313(6) yes C6 H6 . . 0.98(5) no C7 C8 . . 1.509(5) yes C7 H7 . . 1.03(5) no C8 C9 . . 1.518(5) yes C8 H8A . . 1.04(5) no C8 H8B . . 0.99(5) no C9 O10 . . 1.470(4) yes C9 C11 . . 1.513(3) yes C9 H9 . . 0.97(5) no C11 H11A . . 0.978(8) no C11 H11B . . 0.978(8) no C11 H11C . . 0.978(8) no O13 C14 . . 1.430(4) yes C14 C15 . . 1.555(5) yes C14 O17 . . 1.420(4) yes C14 C19 . . 1.518(2) yes C15 O16 . . 1.417(4) yes C15 O20 . . 1.416(4) yes C15 C22 . . 1.517(2) yes O17 C18 . . 1.429(2) yes C18 H18A . . 0.982(11) no C18 H18B . . 0.982(11) no C18 H18C . . 0.982(11) no C19 H19A . . 0.978(8) no C19 H19B . . 0.978(8) no C19 H19C . . 0.978(8) no O20 C21 . . 1.424(2) yes C21 H21A . . 0.982(11) no C21 H21B . . 0.982(11) no C21 H21C . . 0.982(11) no C22 H22A . . 0.978(8) no C22 H22B . . 0.978(8) no C22 H22C . . 0.978(8) no C101 C102 . . 1.523(4) yes C101 O110 . . 1.325(4) yes C101 O112 . . 1.201(4) yes C102 C103 . . 1.530(4) yes C102 O113 . . 1.422(4) yes C102 H102 . . 0.93(5) no C103 C104 . . 1.531(5) yes C103 O116 . . 1.427(4) yes C103 H103 . . 0.97(5) no C104 C105 . . 1.551(5) yes C104 H104A . . 1.01(5) no C104 H104B . . 1.05(5) no C105 C106 . . 1.504(6) yes C105 H105A . . 1.01(6) no C105 H105B . . 0.82(6) no C106 C107 . . 1.335(6) yes C106 H106 . . 0.99(5) no C107 C108 . . 1.505(5) yes C107 H107 . . 1.09(5) no C108 C109 . . 1.521(5) yes C108 H108A . . 1.02(5) no C108 H108B . . 0.96(5) no C109 O110 . . 1.472(4) yes C109 C111 . . 1.513(3) yes C109 H109 . . 1.04(5) no C111 H111A . . 0.978(8) no C111 H111B . . 0.978(8) no C111 H111C . . 0.978(8) no O113 C114 . . 1.430(4) yes C114 C115 . . 1.559(5) yes C114 O117 . . 1.408(4) yes C114 C119 . . 1.518(2) yes C115 O116 . . 1.417(4) yes C115 O120 . . 1.414(4) yes C115 C122 . . 1.517(2) yes O117 C118 . . 1.429(2) yes C118 H118A . . 0.982(11) no C118 H118B . . 0.982(11) no C118 H118C . . 0.982(11) no C119 H119A . . 0.978(8) no C119 H119B . . 0.978(8) no C119 H119C . . 0.978(8) no O120 C121 . . 1.424(2) yes C121 H121A . . 0.982(11) no C121 H121B . . 0.982(11) no C121 H121C . . 0.982(11) no C122 H122A . . 0.978(8) no C122 H122B . . 0.978(8) no C122 H122C . . 0.978(8) no C201 C202 . . 1.513(4) yes C201 O210 . . 1.350(4) yes C201 O212 . . 1.200(4) yes C202 C203 . . 1.531(5) yes C202 O213 . . 1.427(4) yes C202 H202 . . 0.96(5) no C203 C204 . . 1.513(5) yes C203 O216 . . 1.441(4) yes C203 H203 . . 0.99(5) no C204 C205 . . 1.537(5) yes C204 H204A . . 0.96(5) no C204 H204B . . 1.01(5) no C205 C206 . . 1.509(5) yes C205 H205A . . 1.08(5) no C205 H205B . . 1.01(5) no C206 C207 . . 1.323(5) yes C206 H206 . . 1.02(5) no C207 C208 . . 1.497(5) yes C207 H207 . . 1.16(5) no C208 C209 . . 1.526(5) yes C208 H208A . . 1.07(5) no C208 H208B . . 1.02(5) no C209 O210 . . 1.474(4) yes C209 C211 . . 1.513(3) yes C209 H209 . . 1.03(5) no C211 H211A . . 0.978(8) no C211 H211B . . 0.978(8) no C211 H211C . . 0.978(8) no O213 C214 . . 1.433(4) yes C214 C215 . . 1.549(5) yes C214 O217 . . 1.423(4) yes C214 C219 . . 1.518(2) yes C215 O216 . . 1.419(4) yes C215 O220 . . 1.411(4) yes C215 C222 . . 1.517(2) yes O217 C218 . . 1.429(2) yes C218 H218A . . 0.982(11) no C218 H218B . . 0.982(11) no C218 H218C . . 0.982(11) no C219 H219A . . 0.978(8) no C219 H219B . . 0.978(8) no C219 H219C . . 0.978(8) no O220 C221 . . 1.424(2) yes C221 H221A . . 0.982(11) no C221 H221B . . 0.982(11) no C221 H221C . . 0.982(11) no C222 H222A . . 0.978(8) no C222 H222B . . 0.978(8) no C222 H222C . . 0.978(8) 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 C3 C2 C1 O10 . . . . 100.5(3) no O13 C2 C1 O10 . . . . -138.7(3) no C3 C2 C1 O12 . . . . -78.1(4) no O13 C2 C1 O12 . . . . 42.7(4) no C9 O10 C1 C2 . . . . -172.7(3) no C9 O10 C1 O12 . . . . 5.9(5) no C4 C3 C2 C1 . . . . -66.0(4) no O16 C3 C2 C1 . . . . 177.4(3) no C4 C3 C2 O13 . . . . 175.8(3) no O16 C3 C2 O13 . . . . 59.2(3) no C14 O13 C2 C1 . . . . 178.4(3) no C14 O13 C2 C3 . . . . -60.3(3) no C5 C4 C3 C2 . . . . 85.2(4) no C5 C4 C3 O16 . . . . -158.2(3) no C15 O16 C3 C2 . . . . -59.0(3) no C15 O16 C3 C4 . . . . 179.5(3) no C6 C5 C4 C3 . . . . -135.4(3) no C7 C6 C5 C4 . . . . 114.9(4) no C8 C7 C6 C5 . . . . -0.2(7) no C9 C8 C7 C6 . . . . -91.6(5) no O10 C9 C8 C7 . . . . 55.5(4) no C11 C9 C8 C7 . . . . -61.6(4) no C1 O10 C9 C8 . . . . 80.4(3) no C1 O10 C9 C11 . . . . -157.0(3) no C15 C14 O13 C2 . . . . 54.3(3) no O17 C14 O13 C2 . . . . -61.0(3) no C19 C14 O13 C2 . . . . 177.5(3) no O16 C15 C14 O13 . . . . -50.6(3) no O20 C15 C14 O13 . . . . 69.2(3) no C22 C15 C14 O13 . . . . -167.8(3) no O16 C15 C14 O17 . . . . 67.6(3) no O20 C15 C14 O17 . . . . -172.6(2) no C22 C15 C14 O17 . . . . -49.5(3) no O16 C15 C14 C19 . . . . -168.5(2) no O20 C15 C14 C19 . . . . -48.7(3) no C22 C15 C14 C19 . . . . 74.4(3) no C18 O17 C14 O13 . . . . -69.2(3) no C18 O17 C14 C15 . . . . 172.3(2) no C18 O17 C14 C19 . . . . 47.6(4) no C3 O16 C15 C14 . . . . 55.6(3) no C3 O16 C15 O20 . . . . -59.5(3) no C3 O16 C15 C22 . . . . 177.5(3) no C21 O20 C15 C14 . . . . -175.2(3) no C21 O20 C15 O16 . . . . -56.2(3) no C21 O20 C15 C22 . . . . 62.0(4) no C103 C102 C101 O110 . . . . 98.2(3) no O113 C102 C101 O110 . . . . -140.0(3) no C103 C102 C101 O112 . . . . -80.3(4) no O113 C102 C101 O112 . . . . 41.5(4) no C109 O110 C101 C102 . . . . -173.5(2) no C109 O110 C101 O112 . . . . 4.9(5) no C104 C103 C102 C101 . . . . -64.9(4) no O116 C103 C102 C101 . . . . 177.5(2) no C104 C103 C102 O113 . . . . 175.0(3) no O116 C103 C102 O113 . . . . 57.3(3) no C114 O113 C102 C101 . . . . 178.4(2) no C114 O113 C102 C103 . . . . -58.8(3) no C105 C104 C103 C102 . . . . 86.0(4) no C105 C104 C103 O116 . . . . -155.8(3) no C115 O116 C103 C102 . . . . -58.5(3) no C115 O116 C103 C104 . . . . 179.8(3) no C106 C105 C104 C103 . . . . -137.2(3) no C107 C106 C105 C104 . . . . 114.2(4) no C108 C107 C106 C105 . . . . 0.5(6) no C109 C108 C107 C106 . . . . -92.8(5) no O110 C109 C108 C107 . . . . 58.3(4) no C111 C109 C108 C107 . . . . -60.3(4) no C101 O110 C109 C108 . . . . 80.4(3) no C101 O110 C109 C111 . . . . -156.0(3) no C115 C114 O113 C102 . . . . 55.0(3) no O117 C114 O113 C102 . . . . -59.2(3) no C119 C114 O113 C102 . . . . 176.9(3) no O116 C115 C114 O113 . . . . -51.6(3) no O120 C115 C114 O113 . . . . 67.1(3) no C122 C115 C114 O113 . . . . -168.9(2) no O116 C115 C114 O117 . . . . 67.0(3) no O120 C115 C114 O117 . . . . -174.2(2) no C122 C115 C114 O117 . . . . -50.3(3) no O116 C115 C114 C119 . . . . -169.3(2) no O120 C115 C114 C119 . . . . -50.5(3) no C122 C115 C114 C119 . . . . 73.4(3) no C118 O117 C114 O113 . . . . -63.0(3) no C118 O117 C114 C115 . . . . 179.2(3) no C118 O117 C114 C119 . . . . 56.2(4) no C103 O116 C115 C114 . . . . 56.3(3) no C103 O116 C115 O120 . . . . -58.1(3) no C103 O116 C115 C122 . . . . 178.6(3) no C121 O120 C115 C114 . . . . -176.4(3) no C121 O120 C115 O116 . . . . -58.5(3) no C121 O120 C115 C122 . . . . 59.9(4) no C203 C202 C201 O210 . . . . 99.0(3) no O213 C202 C201 O210 . . . . -140.5(3) no C203 C202 C201 O212 . . . . -78.6(4) no O213 C202 C201 O212 . . . . 41.9(4) no C209 O210 C201 C202 . . . . -171.4(3) no C209 O210 C201 O212 . . . . 6.3(5) no C204 C203 C202 C201 . . . . -65.8(4) no O216 C203 C202 C201 . . . . 176.8(2) no C204 C203 C202 O213 . . . . 176.0(3) no O216 C203 C202 O213 . . . . 58.7(3) no C214 O213 C202 C201 . . . . 177.9(3) no C214 O213 C202 C203 . . . . -61.1(3) no C205 C204 C203 C202 . . . . 88.6(4) no C205 C204 C203 O216 . . . . -154.1(3) no C215 O216 C203 C202 . . . . -58.1(3) no C215 O216 C203 C204 . . . . -179.9(3) no C206 C205 C204 C203 . . . . -136.9(3) no C207 C206 C205 C204 . . . . 112.3(4) no C208 C207 C206 C205 . . . . 0.9(6) no C209 C208 C207 C206 . . . . -93.3(4) no O210 C209 C208 C207 . . . . 57.3(4) no C211 C209 C208 C207 . . . . -60.1(4) no C201 O210 C209 C208 . . . . 79.0(3) no C201 O210 C209 C211 . . . . -159.0(3) no C215 C214 O213 C202 . . . . 56.4(3) no O217 C214 O213 C202 . . . . -58.3(3) no C219 C214 O213 C202 . . . . 179.5(3) no O216 C215 C214 O213 . . . . -52.6(3) no O220 C215 C214 O213 . . . . 67.2(3) no C222 C215 C214 O213 . . . . -169.7(3) no O216 C215 C214 O217 . . . . 65.4(3) no O220 C215 C214 O217 . . . . -174.8(2) no C222 C215 C214 O217 . . . . -51.6(3) no O216 C215 C214 C219 . . . . -170.2(2) no O220 C215 C214 C219 . . . . -50.4(3) no C222 C215 C214 C219 . . . . 72.7(4) no C218 O217 C214 O213 . . . . -61.4(3) no C218 O217 C214 C215 . . . . -178.9(3) no C218 O217 C214 C219 . . . . 56.0(4) no C203 O216 C215 C214 . . . . 56.3(3) no C203 O216 C215 O220 . . . . -59.6(3) no C203 O216 C215 C222 . . . . 178.0(3) no C221 O220 C215 C214 . . . . -176.2(3) no C221 O220 C215 O216 . . . . -57.0(3) no C221 O220 C215 C222 . . . . 60.7(4) no