data_C19H26O2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H26 O2' _chemical_formula_sum 'C19 H26 O2' _chemical_formula_weight 286.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.6441(14) _cell_length_b 6.9021(7) _cell_length_c 16.9049(16) _cell_angle_alpha 90.00 _cell_angle_beta 106.762(4) _cell_angle_gamma 90.00 _cell_volume 1636.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9975 _cell_measurement_theta_min 2.73 _cell_measurement_theta_max 66.71 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.163 _exptl_crystal_density_method none _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 0.570 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9347 _exptl_absorpt_correction_T_max 0.9775 _exptl_absorpt_process_details ; Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'microfocus sealed tube' _diffrn_source_type 'Incoatec I\uS' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Kappa DUO CCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 14863 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_sigmaI/netI 0.0409 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 67.34 _reflns_number_total 3901 _reflns_number_gt 3796 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_cell_refinement 'SAINT (Bruker, 2010)' _computing_data_reduction 'SAINT (Bruker, 2010)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.3299P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef na _chemical_absolute_configuration syn _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.34(18) _refine_ls_number_reflns 3901 _refine_ls_number_parameters 415 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0347 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0888 _refine_ls_wR_factor_gt 0.0878 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.05752(9) 0.2164(2) 0.45410(7) 0.0202(3) Uani 1 1 d D . . H1O H 0.0692(17) 0.332(3) 0.4713(14) 0.030 Uiso 1 1 d D . . O2 O 0.11097(9) -0.4177(2) 0.52049(7) 0.0204(3) Uani 1 1 d D . . H2O H 0.0618(13) -0.363(4) 0.5289(13) 0.031 Uiso 1 1 d D . . C1 C 0.13916(12) 0.1415(3) 0.43244(10) 0.0181(4) Uani 1 1 d D . . H1 H 0.1669(14) 0.251(3) 0.4111(12) 0.022 Uiso 1 1 d D . . C2 C 0.10584(12) -0.0123(3) 0.36462(10) 0.0191(4) Uani 1 1 d . . . C3 C 0.06868(12) -0.1875(3) 0.40499(10) 0.0182(4) Uani 1 1 d D . . H3 H 0.0226(13) -0.134(4) 0.4309(12) 0.022 Uiso 1 1 d D . . C4 C 0.14866(12) -0.2788(3) 0.47459(10) 0.0189(4) Uani 1 1 d D . . H4 H 0.1905(14) -0.359(3) 0.4512(12) 0.023 Uiso 1 1 d D . . C5 C 0.21180(12) -0.1313(3) 0.53146(10) 0.0194(4) Uani 1 1 d . . . C6 C 0.27566(13) -0.1936(3) 0.60579(11) 0.0258(4) Uani 1 1 d . . . H6 H 0.2763 -0.3259 0.6213 0.031 Uiso 1 1 calc R . . C7 C 0.33781(14) -0.0646(4) 0.65683(12) 0.0309(5) Uani 1 1 d . . . H7 H 0.3805 -0.1084 0.7073 0.037 Uiso 1 1 calc R . . C8 C 0.33787(14) 0.1300(3) 0.63420(12) 0.0297(5) Uani 1 1 d . . . H8 H 0.3810 0.2188 0.6688 0.036 Uiso 1 1 calc R . . C9 C 0.27477(13) 0.1922(3) 0.56121(11) 0.0238(4) Uani 1 1 d . . . H9 H 0.2747 0.3246 0.5458 0.029 Uiso 1 1 calc R . . C10 C 0.21082(12) 0.0638(3) 0.50942(10) 0.0190(4) Uani 1 1 d . . . C11 C 0.02426(13) 0.0694(3) 0.29407(11) 0.0248(4) Uani 1 1 d . . . H11A H -0.0326 0.0857 0.3130 0.037 Uiso 1 1 calc R . . H11B H 0.0100 -0.0203 0.2472 0.037 Uiso 1 1 calc R . . H11C H 0.0431 0.1953 0.2769 0.037 Uiso 1 1 calc R . . C12 C 0.19021(13) -0.0773(3) 0.33221(11) 0.0227(4) Uani 1 1 d . . . H12A H 0.2453 -0.1058 0.3807 0.027 Uiso 1 1 calc R . . H12B H 0.1718 -0.2003 0.3017 0.027 Uiso 1 1 calc R . . C13 C 0.22404(14) 0.0637(3) 0.27580(11) 0.0253(4) Uani 1 1 d . . . H13A H 0.2705 -0.0051 0.2534 0.030 Uiso 1 1 calc R . . H13B H 0.1685 0.0975 0.2285 0.030 Uiso 1 1 calc R . . C14 C 0.26947(14) 0.2489(3) 0.31534(11) 0.0255(4) Uani 1 1 d . . . H14 H 0.2313 0.3624 0.3036 0.031 Uiso 1 1 calc R . . C15 C 0.35773(15) 0.2696(4) 0.36507(12) 0.0379(6) Uani 1 1 d . . . C16 C 0.42696(17) 0.1056(7) 0.38846(17) 0.0677(11) Uani 1 1 d . . . H16A H 0.4026 -0.0060 0.3528 0.101 Uiso 1 1 calc R . . H16B H 0.4352 0.0699 0.4462 0.101 Uiso 1 1 calc R . . H16C H 0.4885 0.1455 0.3817 0.101 Uiso 1 1 calc R . . C17 C 0.3908(2) 0.4658(6) 0.40334(15) 0.0616(10) Uani 1 1 d . . . H17A H 0.3416 0.5631 0.3802 0.092 Uiso 1 1 calc R . . H17B H 0.4500 0.5024 0.3912 0.092 Uiso 1 1 calc R . . H17C H 0.4022 0.4586 0.4633 0.092 Uiso 1 1 calc R . . C18 C 0.01901(13) -0.3397(3) 0.34432(10) 0.0216(4) Uani 1 1 d . . . H18 H 0.0529 -0.3956 0.3098 0.026 Uiso 1 1 calc R . . C19 C -0.06851(13) -0.4009(3) 0.33579(11) 0.0266(4) Uani 1 1 d . . . H19A H -0.1044 -0.3480 0.3693 0.032 Uiso 1 1 calc R . . H19B H -0.0957 -0.4979 0.2961 0.032 Uiso 1 1 calc R . . O3 O 0.56187(9) 0.2396(2) 0.95455(7) 0.0191(3) Uani 1 1 d D . . H3O H 0.5698(17) 0.350(3) 0.9738(14) 0.029 Uiso 1 1 d D . . O4 O 0.59877(8) -0.4101(2) 1.02482(7) 0.0204(3) Uani 1 1 d D . . H4O H 0.5496(13) -0.353(4) 1.0313(13) 0.031 Uiso 1 1 d D . . C20 C 0.65531(12) 0.1621(3) 0.96360(10) 0.0176(4) Uani 1 1 d D . . H20 H 0.6977(13) 0.270(3) 0.9558(12) 0.021 Uiso 1 1 d D . . C21 C 0.64880(12) 0.0097(3) 0.89581(10) 0.0178(4) Uani 1 1 d . . . C22 C 0.59696(12) -0.1705(3) 0.91719(10) 0.0177(4) Uani 1 1 d D . . H22 H 0.5350(12) -0.125(4) 0.9231(12) 0.021 Uiso 1 1 d D . . C23 C 0.65284(12) -0.2615(3) 1.00005(10) 0.0181(4) Uani 1 1 d D . . H23 H 0.7093(13) -0.337(3) 0.9945(12) 0.022 Uiso 1 1 d D . . C24 C 0.68861(12) -0.1136(3) 1.06851(10) 0.0183(4) Uani 1 1 d . . . C25 C 0.71929(12) -0.1754(3) 1.15081(11) 0.0213(4) Uani 1 1 d . . . H25 H 0.7138 -0.3083 1.1634 0.026 Uiso 1 1 calc R . . C26 C 0.75750(12) -0.0462(3) 1.21400(11) 0.0239(4) Uani 1 1 d . . . H26 H 0.7777 -0.0900 1.2696 0.029 Uiso 1 1 calc R . . C27 C 0.76634(12) 0.1485(3) 1.19607(11) 0.0235(4) Uani 1 1 d . . . H27 H 0.7937 0.2376 1.2393 0.028 Uiso 1 1 calc R . . C28 C 0.73507(12) 0.2119(3) 1.11499(11) 0.0214(4) Uani 1 1 d . . . H28 H 0.7406 0.3451 1.1030 0.026 Uiso 1 1 calc R . . C29 C 0.69551(11) 0.0832(3) 1.05063(10) 0.0181(4) Uani 1 1 d . . . C30 C 0.58994(12) 0.0909(3) 0.81198(10) 0.0208(4) Uani 1 1 d . . . H30A H 0.5228 0.0999 0.8109 0.031 Uiso 1 1 calc R . . H30B H 0.5959 0.0046 0.7677 0.031 Uiso 1 1 calc R . . H30C H 0.6136 0.2200 0.8039 0.031 Uiso 1 1 calc R . . C31 C 0.75127(12) -0.0417(3) 0.89397(10) 0.0187(4) Uani 1 1 d . . . H31A H 0.7909 -0.0660 0.9513 0.022 Uiso 1 1 calc R . . H31B H 0.7486 -0.1639 0.8627 0.022 Uiso 1 1 calc R . . C32 C 0.80116(12) 0.1128(3) 0.85553(11) 0.0220(4) Uani 1 1 d . . . H32A H 0.7634 0.1361 0.7975 0.026 Uiso 1 1 calc R . . H32B H 0.8047 0.2360 0.8863 0.026 Uiso 1 1 calc R . . C33 C 0.90005(12) 0.0490(3) 0.85791(10) 0.0229(4) Uani 1 1 d . . . H33 H 0.9047 -0.0740 0.8341 0.027 Uiso 1 1 calc R . . C34 C 0.98182(13) 0.1430(4) 0.88913(10) 0.0284(5) Uani 1 1 d . . . C35 C 0.99080(17) 0.3408(4) 0.92763(14) 0.0436(6) Uani 1 1 d . . . H35A H 0.9275 0.3999 0.9162 0.065 Uiso 1 1 calc R . . H35B H 1.0315 0.4220 0.9043 0.065 Uiso 1 1 calc R . . H35C H 1.0193 0.3295 0.9875 0.065 Uiso 1 1 calc R . . C36 C 1.07505(14) 0.0513(5) 0.88875(13) 0.0395(6) Uani 1 1 d . . . H36A H 1.0630 -0.0773 0.8633 0.059 Uiso 1 1 calc R . . H36B H 1.1161 0.0387 0.9456 0.059 Uiso 1 1 calc R . . H36C H 1.1067 0.1327 0.8571 0.059 Uiso 1 1 calc R . . C37 C 0.57408(12) -0.3219(3) 0.85026(10) 0.0202(4) Uani 1 1 d . . . H37 H 0.6245 -0.3650 0.8297 0.024 Uiso 1 1 calc R . . C38 C 0.48926(13) -0.3985(3) 0.81828(11) 0.0241(4) Uani 1 1 d . . . H38A H 0.4372 -0.3588 0.8374 0.029 Uiso 1 1 calc R . . H38B H 0.4800 -0.4937 0.7761 0.029 Uiso 1 1 calc R . . 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 O1 0.0216(6) 0.0144(7) 0.0256(6) -0.0017(5) 0.0085(5) 0.0006(5) O2 0.0237(6) 0.0153(7) 0.0234(6) 0.0024(5) 0.0090(5) 0.0002(6) C1 0.0200(8) 0.0145(10) 0.0216(8) 0.0019(7) 0.0090(6) 0.0012(7) C2 0.0224(8) 0.0176(10) 0.0170(8) 0.0016(7) 0.0050(6) 0.0006(8) C3 0.0205(8) 0.0160(10) 0.0190(8) -0.0020(7) 0.0074(7) -0.0005(8) C4 0.0234(8) 0.0149(10) 0.0205(8) 0.0008(7) 0.0095(7) 0.0002(8) C5 0.0202(8) 0.0187(10) 0.0204(8) -0.0003(8) 0.0078(7) 0.0020(8) C6 0.0266(9) 0.0234(11) 0.0261(9) 0.0022(8) 0.0057(7) 0.0011(8) C7 0.0279(10) 0.0340(13) 0.0246(9) 0.0029(9) -0.0025(7) 0.0006(10) C8 0.0275(9) 0.0288(12) 0.0280(9) -0.0058(9) 0.0003(7) -0.0055(9) C9 0.0248(9) 0.0182(11) 0.0282(9) -0.0010(8) 0.0076(7) -0.0025(8) C10 0.0195(8) 0.0192(10) 0.0198(8) -0.0010(7) 0.0078(7) -0.0006(8) C11 0.0294(9) 0.0219(11) 0.0214(8) 0.0012(8) 0.0044(7) 0.0001(9) C12 0.0286(9) 0.0192(11) 0.0225(8) 0.0004(8) 0.0109(7) 0.0001(8) C13 0.0296(9) 0.0269(12) 0.0216(9) 0.0005(8) 0.0109(7) -0.0027(9) C14 0.0290(9) 0.0281(12) 0.0215(8) 0.0023(8) 0.0108(7) -0.0047(9) C15 0.0338(11) 0.0576(17) 0.0235(9) 0.0018(11) 0.0105(8) -0.0139(12) C16 0.0291(11) 0.120(3) 0.0517(14) 0.0300(19) 0.0082(10) 0.0088(17) C17 0.0602(16) 0.093(3) 0.0352(12) -0.0184(14) 0.0196(11) -0.0481(18) C18 0.0275(9) 0.0182(10) 0.0188(8) -0.0018(7) 0.0060(7) 0.0011(8) C19 0.0304(9) 0.0243(11) 0.0225(8) -0.0002(8) 0.0035(7) -0.0055(9) O3 0.0181(6) 0.0146(7) 0.0250(6) -0.0008(5) 0.0068(5) 0.0017(5) O4 0.0207(6) 0.0146(7) 0.0277(6) 0.0001(5) 0.0098(5) -0.0006(6) C20 0.0159(7) 0.0148(9) 0.0232(8) 0.0007(7) 0.0072(6) 0.0002(7) C21 0.0171(8) 0.0173(10) 0.0194(8) 0.0003(7) 0.0059(6) 0.0002(7) C22 0.0161(8) 0.0156(10) 0.0223(8) -0.0014(7) 0.0069(6) 0.0013(7) C23 0.0170(8) 0.0149(10) 0.0237(8) 0.0001(7) 0.0081(6) -0.0010(7) C24 0.0140(8) 0.0190(10) 0.0230(8) -0.0002(8) 0.0070(6) 0.0008(7) C25 0.0190(8) 0.0203(11) 0.0241(8) 0.0015(8) 0.0056(7) 0.0028(8) C26 0.0209(8) 0.0297(12) 0.0191(8) 0.0023(8) 0.0029(6) 0.0035(9) C27 0.0186(8) 0.0266(11) 0.0237(8) -0.0070(8) 0.0033(6) -0.0018(8) C28 0.0184(8) 0.0181(10) 0.0273(8) -0.0022(8) 0.0060(7) -0.0012(8) C29 0.0143(7) 0.0197(10) 0.0212(8) -0.0022(8) 0.0066(6) 0.0005(8) C30 0.0193(8) 0.0200(10) 0.0222(8) -0.0007(8) 0.0046(6) 0.0006(8) C31 0.0191(8) 0.0171(10) 0.0204(8) -0.0010(7) 0.0064(6) 0.0000(8) C32 0.0236(8) 0.0204(11) 0.0235(8) 0.0012(8) 0.0093(7) 0.0001(8) C33 0.0239(9) 0.0263(11) 0.0203(8) -0.0004(8) 0.0091(7) 0.0001(8) C34 0.0251(9) 0.0427(14) 0.0174(8) 0.0016(9) 0.0060(7) -0.0071(9) C35 0.0408(12) 0.0513(18) 0.0373(11) -0.0127(12) 0.0091(9) -0.0197(12) C36 0.0225(9) 0.0645(18) 0.0316(10) 0.0007(11) 0.0082(8) -0.0062(11) C37 0.0221(8) 0.0165(10) 0.0221(8) -0.0010(7) 0.0064(6) 0.0013(8) C38 0.0259(9) 0.0195(11) 0.0246(8) -0.0012(8) 0.0036(7) 0.0001(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.443(2) . ? O1 H1O 0.851(18) . ? O2 C4 1.440(2) . ? O2 H2O 0.860(17) . ? C1 C10 1.515(2) . ? C1 C2 1.535(3) . ? C1 H1 0.974(16) . ? C2 C11 1.532(2) . ? C2 C12 1.555(2) . ? C2 C3 1.562(3) . ? C3 C18 1.502(3) . ? C3 C4 1.536(2) . ? C3 H3 0.977(16) . ? C4 C5 1.518(3) . ? C4 H4 0.989(16) . ? C5 C10 1.396(3) . ? C5 C6 1.400(3) . ? C6 C7 1.383(3) . ? C6 H6 0.9500 . ? C7 C8 1.397(3) . ? C7 H7 0.9500 . ? C8 C9 1.379(3) . ? C8 H8 0.9500 . ? C9 C10 1.398(3) . ? C9 H9 0.9500 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.541(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.506(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.331(3) . ? C14 H14 0.9500 . ? C15 C16 1.494(5) . ? C15 C17 1.519(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.317(3) . ? C18 H18 0.9500 . ? C19 H19A 0.9500 . ? C19 H19B 0.9500 . ? O3 C20 1.436(2) . ? O3 H3O 0.822(18) . ? O4 C23 1.430(2) . ? O4 H4O 0.854(17) . ? C20 C29 1.519(2) . ? C20 C21 1.538(3) . ? C20 H20 1.005(16) . ? C21 C30 1.536(2) . ? C21 C31 1.551(2) . ? C21 C22 1.553(3) . ? C22 C37 1.505(3) . ? C22 C23 1.538(2) . ? C22 H22 0.991(15) . ? C23 C24 1.518(3) . ? C23 H23 1.004(16) . ? C24 C25 1.400(2) . ? C24 C29 1.402(3) . ? C25 C26 1.380(3) . ? C25 H25 0.9500 . ? C26 C27 1.392(3) . ? C26 H26 0.9500 . ? C27 C28 1.385(3) . ? C27 H27 0.9500 . ? C28 C29 1.395(3) . ? C28 H28 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.538(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.503(2) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.330(3) . ? C33 H33 0.9500 . ? C34 C35 1.502(4) . ? C34 C36 1.507(3) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.314(3) . ? C37 H37 0.9500 . ? C38 H38A 0.9500 . ? C38 H38B 0.9500 . ? 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_3 _geom_angle_publ_flag C1 O1 H1O 108.8(17) . . ? C4 O2 H2O 105.4(18) . . ? O1 C1 C10 109.17(13) . . ? O1 C1 C2 109.21(14) . . ? C10 C1 C2 112.87(16) . . ? O1 C1 H1 106.3(13) . . ? C10 C1 H1 109.5(12) . . ? C2 C1 H1 109.6(12) . . ? C11 C2 C1 109.59(16) . . ? C11 C2 C12 110.64(14) . . ? C1 C2 C12 110.42(14) . . ? C11 C2 C3 109.49(15) . . ? C1 C2 C3 106.55(13) . . ? C12 C2 C3 110.06(16) . . ? C18 C3 C4 110.38(16) . . ? C18 C3 C2 113.87(14) . . ? C4 C3 C2 111.58(14) . . ? C18 C3 H3 108.1(13) . . ? C4 C3 H3 106.6(12) . . ? C2 C3 H3 105.9(15) . . ? O2 C4 C5 111.31(13) . . ? O2 C4 C3 111.10(14) . . ? C5 C4 C3 113.61(16) . . ? O2 C4 H4 102.7(14) . . ? C5 C4 H4 107.1(13) . . ? C3 C4 H4 110.4(12) . . ? C10 C5 C6 119.23(18) . . ? C10 C5 C4 121.37(16) . . ? C6 C5 C4 119.33(19) . . ? C7 C6 C5 120.8(2) . . ? C7 C6 H6 119.6 . . ? C5 C6 H6 119.6 . . ? C6 C7 C8 120.02(18) . . ? C6 C7 H7 120.0 . . ? C8 C7 H7 120.0 . . ? C9 C8 C7 119.4(2) . . ? C9 C8 H8 120.3 . . ? C7 C8 H8 120.3 . . ? C8 C9 C10 121.2(2) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C5 C10 C9 119.38(17) . . ? C5 C10 C1 121.48(17) . . ? C9 C10 C1 119.09(18) . . ? C2 C11 H11A 109.5 . . ? C2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 C2 117.76(17) . . ? C13 C12 H12A 107.9 . . ? C2 C12 H12A 107.9 . . ? C13 C12 H12B 107.9 . . ? C2 C12 H12B 107.9 . . ? H12A C12 H12B 107.2 . . ? C14 C13 C12 116.17(15) . . ? C14 C13 H13A 108.2 . . ? C12 C13 H13A 108.2 . . ? C14 C13 H13B 108.2 . . ? C12 C13 H13B 108.2 . . ? H13A C13 H13B 107.4 . . ? C15 C14 C13 126.6(2) . . ? C15 C14 H14 116.7 . . ? C13 C14 H14 116.7 . . ? C14 C15 C16 123.2(3) . . ? C14 C15 C17 119.8(3) . . ? C16 C15 C17 117.0(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C3 124.29(17) . . ? C19 C18 H18 117.9 . . ? C3 C18 H18 117.9 . . ? C18 C19 H19A 120.0 . . ? C18 C19 H19B 120.0 . . ? H19A C19 H19B 120.0 . . ? C20 O3 H3O 106.3(17) . . ? C23 O4 H4O 105.4(18) . . ? O3 C20 C29 109.15(13) . . ? O3 C20 C21 108.84(14) . . ? C29 C20 C21 113.57(16) . . ? O3 C20 H20 108.4(13) . . ? C29 C20 H20 108.2(11) . . ? C21 C20 H20 108.6(12) . . ? C30 C21 C20 109.60(15) . . ? C30 C21 C31 110.71(13) . . ? C20 C21 C31 108.60(14) . . ? C30 C21 C22 108.97(14) . . ? C20 C21 C22 107.68(14) . . ? C31 C21 C22 111.23(15) . . ? C37 C22 C23 110.22(16) . . ? C37 C22 C21 113.50(14) . . ? C23 C22 C21 111.82(14) . . ? C37 C22 H22 106.4(13) . . ? C23 C22 H22 107.4(12) . . ? C21 C22 H22 107.2(15) . . ? O4 C23 C24 110.94(13) . . ? O4 C23 C22 111.44(14) . . ? C24 C23 C22 113.30(16) . . ? O4 C23 H23 101.3(14) . . ? C24 C23 H23 107.9(13) . . ? C22 C23 H23 111.2(11) . . ? C25 C24 C29 119.16(18) . . ? C25 C24 C23 119.61(18) . . ? C29 C24 C23 121.17(15) . . ? C26 C25 C24 120.97(19) . . ? C26 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? C25 C26 C27 119.86(17) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C28 C27 C26 119.70(19) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C29 121.0(2) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C28 C29 C24 119.25(16) . . ? C28 C29 C20 119.01(18) . . ? C24 C29 C20 121.63(17) . . ? C21 C30 H30A 109.5 . . ? C21 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C21 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C21 115.47(15) . . ? C32 C31 H31A 108.4 . . ? C21 C31 H31A 108.4 . . ? C32 C31 H31B 108.4 . . ? C21 C31 H31B 108.4 . . ? H31A C31 H31B 107.5 . . ? C33 C32 C31 110.92(16) . . ? C33 C32 H32A 109.5 . . ? C31 C32 H32A 109.5 . . ? C33 C32 H32B 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 108.0 . . ? C34 C33 C32 128.2(2) . . ? C34 C33 H33 115.9 . . ? C32 C33 H33 115.9 . . ? C33 C34 C35 124.9(2) . . ? C33 C34 C36 120.4(2) . . ? C35 C34 C36 114.7(2) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C22 124.59(17) . . ? C38 C37 H37 117.7 . . ? C22 C37 H37 117.7 . . ? C37 C38 H38A 120.0 . . ? C37 C38 H38B 120.0 . . ? H38A C38 H38B 120.0 . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C11 50.83(18) . . . . ? C10 C1 C2 C11 172.46(15) . . . . ? O1 C1 C2 C12 172.95(14) . . . . ? C10 C1 C2 C12 -65.42(18) . . . . ? O1 C1 C2 C3 -67.55(17) . . . . ? C10 C1 C2 C3 54.08(18) . . . . ? C11 C2 C3 C18 52.5(2) . . . . ? C1 C2 C3 C18 170.97(14) . . . . ? C12 C2 C3 C18 -69.29(18) . . . . ? C11 C2 C3 C4 178.29(15) . . . . ? C1 C2 C3 C4 -63.27(18) . . . . ? C12 C2 C3 C4 56.47(18) . . . . ? C18 C3 C4 O2 -62.15(18) . . . . ? C2 C3 C4 O2 170.18(14) . . . . ? C18 C3 C4 C5 171.42(14) . . . . ? C2 C3 C4 C5 43.75(18) . . . . ? O2 C4 C5 C10 -141.30(16) . . . . ? C3 C4 C5 C10 -15.0(2) . . . . ? O2 C4 C5 C6 41.8(2) . . . . ? C3 C4 C5 C6 168.13(15) . . . . ? C10 C5 C6 C7 -0.5(3) . . . . ? C4 C5 C6 C7 176.45(17) . . . . ? C5 C6 C7 C8 -0.5(3) . . . . ? C6 C7 C8 C9 0.8(3) . . . . ? C7 C8 C9 C10 -0.1(3) . . . . ? C6 C5 C10 C9 1.2(3) . . . . ? C4 C5 C10 C9 -175.72(15) . . . . ? C6 C5 C10 C1 -176.16(15) . . . . ? C4 C5 C10 C1 6.9(2) . . . . ? C8 C9 C10 C5 -0.9(3) . . . . ? C8 C9 C10 C1 176.50(16) . . . . ? O1 C1 C10 C5 93.69(19) . . . . ? C2 C1 C10 C5 -28.0(2) . . . . ? O1 C1 C10 C9 -83.7(2) . . . . ? C2 C1 C10 C9 154.70(16) . . . . ? C11 C2 C12 C13 47.4(2) . . . . ? C1 C2 C12 C13 -74.1(2) . . . . ? C3 C2 C12 C13 168.50(15) . . . . ? C2 C12 C13 C14 66.8(2) . . . . ? C12 C13 C14 C15 77.3(2) . . . . ? C13 C14 C15 C16 0.9(3) . . . . ? C13 C14 C15 C17 -176.89(18) . . . . ? C4 C3 C18 C19 109.5(2) . . . . ? C2 C3 C18 C19 -124.1(2) . . . . ? O3 C20 C21 C30 47.14(18) . . . . ? C29 C20 C21 C30 168.94(14) . . . . ? O3 C20 C21 C31 168.20(14) . . . . ? C29 C20 C21 C31 -70.00(18) . . . . ? O3 C20 C21 C22 -71.25(17) . . . . ? C29 C20 C21 C22 50.55(18) . . . . ? C30 C21 C22 C37 53.68(19) . . . . ? C20 C21 C22 C37 172.49(14) . . . . ? C31 C21 C22 C37 -68.64(18) . . . . ? C30 C21 C22 C23 179.14(14) . . . . ? C20 C21 C22 C23 -62.05(18) . . . . ? C31 C21 C22 C23 56.82(18) . . . . ? C37 C22 C23 O4 -60.79(18) . . . . ? C21 C22 C23 O4 171.97(14) . . . . ? C37 C22 C23 C24 173.25(14) . . . . ? C21 C22 C23 C24 46.00(18) . . . . ? O4 C23 C24 C25 38.0(2) . . . . ? C22 C23 C24 C25 164.21(15) . . . . ? O4 C23 C24 C29 -144.89(16) . . . . ? C22 C23 C24 C29 -18.7(2) . . . . ? C29 C24 C25 C26 -1.1(3) . . . . ? C23 C24 C25 C26 176.09(15) . . . . ? C24 C25 C26 C27 -0.4(3) . . . . ? C25 C26 C27 C28 1.2(3) . . . . ? C26 C27 C28 C29 -0.6(3) . . . . ? C27 C28 C29 C24 -0.8(2) . . . . ? C27 C28 C29 C20 175.34(15) . . . . ? C25 C24 C29 C28 1.7(2) . . . . ? C23 C24 C29 C28 -175.47(15) . . . . ? C25 C24 C29 C20 -174.40(15) . . . . ? C23 C24 C29 C20 8.5(2) . . . . ? O3 C20 C29 C28 -79.93(19) . . . . ? C21 C20 C29 C28 158.44(15) . . . . ? O3 C20 C29 C24 96.15(19) . . . . ? C21 C20 C29 C24 -25.5(2) . . . . ? C30 C21 C31 C32 46.0(2) . . . . ? C20 C21 C31 C32 -74.32(18) . . . . ? C22 C21 C31 C32 167.35(14) . . . . ? C21 C31 C32 C33 179.32(15) . . . . ? C31 C32 C33 C34 -126.1(2) . . . . ? C32 C33 C34 C35 -1.6(3) . . . . ? C32 C33 C34 C36 177.55(18) . . . . ? C23 C22 C37 C38 105.4(2) . . . . ? C21 C22 C37 C38 -128.3(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1O O2 0.851(18) 1.936(18) 2.782(2) 172(2) 1_565 O2 H2O O1 0.860(17) 1.931(17) 2.7823(18) 170(3) 2_546 O3 H3O O4 0.822(18) 1.860(18) 2.6791(19) 174(2) 1_565 O4 H4O O3 0.854(17) 1.832(17) 2.6826(18) 173(3) 2_647 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 67.34 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.175 _refine_diff_density_min -0.225 _refine_diff_density_rms 0.041