# Electronic Supplementary Material (ESI) for Soft Matter # This journal is © The Royal Society of Chemistry 2013 data_global _journal_name_full 'Soft Matter' _journal_coden_cambridge 0777 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_address ? _publ_contact_author_email zhangtao126@163.com _publ_contact_author_phone ? _publ_contact_author_name 'Tao Zhang' loop_ _publ_author_name 'Tao Zhang' 'Jing-Chao Tao et al.' # Attachment 'b.cif' data_b _database_code_depnum_ccdc_archive 'CCDC 864738' #TrackingRef 'b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 4 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H39 Na O9 S' _chemical_formula_weight 502.58 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 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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 12.847(3) _cell_length_b 7.4420(15) _cell_length_c 13.875(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.04(3) _cell_angle_gamma 90.00 _cell_volume 1274.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 389 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25.1 _exptl_crystal_description PRISMATIC _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 540 _exptl_absorpt_coefficient_mu 0.191 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9628 _exptl_absorpt_correction_T_max 0.9682 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type R-AXIS-IV _diffrn_measurement_method 'Oscillation frames' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 4605 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0476 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4522 _reflns_number_gt 3902 _reflns_threshold_expression >2sigma(I) _computing_data_collection raxis _computing_cell_refinement raxis _computing_data_reduction raxis _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics texsan _computing_publication_material texsan _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^)+(0.0635P)^2^+0.0168P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.016(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.45(9) _refine_ls_number_reflns 4522 _refine_ls_number_parameters 315 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.1141 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _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 S1 S 0.65991(6) 0.61196(10) 0.41707(5) 0.0378(2) Uani 1 1 d . . . C1 C 0.2828(2) 0.2601(4) 0.0874(2) 0.0440(7) Uani 1 1 d . . . H1A H 0.2868 0.2993 0.0219 0.053 Uiso 1 1 calc R . . H1B H 0.3112 0.1387 0.0977 0.053 Uiso 1 1 calc R . . C2 C 0.1644(3) 0.2567(4) 0.0878(3) 0.0492(8) Uani 1 1 d . . . H2A H 0.1236 0.1824 0.0328 0.059 Uiso 1 1 calc R . . H2B H 0.1586 0.2036 0.1499 0.059 Uiso 1 1 calc R . . C3 C 0.1163(2) 0.4445(5) 0.0772(2) 0.0458(8) Uani 1 1 d . . . H3A H 0.0433 0.4377 0.0841 0.055 Uiso 1 1 calc R . . H3B H 0.1114 0.4886 0.0103 0.055 Uiso 1 1 calc R . . C4 C 0.1817(2) 0.5808(4) 0.1544(2) 0.0344(6) Uani 1 1 d . . . C5 C 0.3042(2) 0.5736(3) 0.15622(19) 0.0311(6) Uani 1 1 d . . . H5A H 0.3051 0.6127 0.0890 0.037 Uiso 1 1 calc R . . C6 C 0.3776(2) 0.7080(4) 0.2273(2) 0.0358(6) Uani 1 1 d . . . H6A H 0.3435 0.8254 0.2190 0.043 Uiso 1 1 calc R . . H6B H 0.3874 0.6702 0.2962 0.043 Uiso 1 1 calc R . . C7 C 0.4877(2) 0.7207(4) 0.2062(2) 0.0383(7) Uani 1 1 d . . . H7A H 0.4774 0.7754 0.1407 0.046 Uiso 1 1 calc R . . H7B H 0.5331 0.8010 0.2552 0.046 Uiso 1 1 calc R . . C8 C 0.5484(2) 0.5446(4) 0.2079(2) 0.0317(6) Uani 1 1 d . . . C9 C 0.4683(2) 0.4014(4) 0.1451(2) 0.0342(6) Uani 1 1 d . . . H9A H 0.4513 0.4448 0.0758 0.041 Uiso 1 1 calc R . . C10 C 0.3553(2) 0.3831(4) 0.1675(2) 0.0326(6) Uani 1 1 d . . . C11 C 0.5275(2) 0.2207(4) 0.1441(2) 0.0447(8) Uani 1 1 d . . . H11A H 0.5399 0.1636 0.2091 0.054 Uiso 1 1 calc R . . H11B H 0.4815 0.1419 0.0945 0.054 Uiso 1 1 calc R . . C12 C 0.6362(3) 0.2441(5) 0.1200(3) 0.0537(9) Uani 1 1 d . . . H12A H 0.6227 0.2686 0.0489 0.064 Uiso 1 1 calc R . . H12B H 0.6765 0.1325 0.1343 0.064 Uiso 1 1 calc R . . C13 C 0.7061(2) 0.3978(5) 0.1803(2) 0.0451(8) Uani 1 1 d . . . C14 C 0.6415(2) 0.5703(5) 0.1586(2) 0.0446(8) Uani 1 1 d . . . H14A H 0.6131 0.5889 0.0869 0.054 Uiso 1 1 calc R . . H14B H 0.6860 0.6726 0.1875 0.054 Uiso 1 1 calc R . . C15 C 0.6117(2) 0.4611(4) 0.31191(19) 0.0311(6) Uani 1 1 d . . . H15A H 0.5652 0.3705 0.3304 0.037 Uiso 1 1 calc R . . C16 C 0.7075(2) 0.3644(4) 0.2889(2) 0.0382(7) Uani 1 1 d . . . C17 C 0.8187(3) 0.4041(7) 0.1644(3) 0.0674(11) Uani 1 1 d . . . H17A H 0.8593 0.5007 0.2030 0.101 Uiso 1 1 calc R . . H17B H 0.8125 0.4232 0.0946 0.101 Uiso 1 1 calc R . . H17C H 0.8553 0.2924 0.1855 0.101 Uiso 1 1 calc R . . C18 C 0.3645(2) 0.3014(4) 0.2714(2) 0.0362(6) Uani 1 1 d . . . H18A H 0.2938 0.2928 0.2816 0.054 Uiso 1 1 calc R . . H18B H 0.4096 0.3767 0.3223 0.054 Uiso 1 1 calc R . . H18C H 0.3960 0.1837 0.2751 0.054 Uiso 1 1 calc R . . C19 C 0.1364(3) 0.7704(4) 0.1209(3) 0.0496(8) Uani 1 1 d . . . H19A H 0.0615 0.7757 0.1200 0.074 Uiso 1 1 calc R . . H19B H 0.1431 0.7947 0.0549 0.074 Uiso 1 1 calc R . . H19C H 0.1766 0.8584 0.1670 0.074 Uiso 1 1 calc R . . C20 C 0.1665(2) 0.5582(4) 0.2592(2) 0.0357(6) Uani 1 1 d . . . C21 C 0.9791(4) 0.5072(7) 0.6572(4) 0.0853(14) Uani 1 1 d . . . H21A H 0.9178 0.5084 0.6851 0.102 Uiso 1 1 calc R . . H21B H 1.0066 0.6289 0.6589 0.102 Uiso 1 1 calc R . . C22 C 1.0621(4) 0.3918(8) 0.7159(4) 0.0954(16) Uani 1 1 d . . . H22A H 1.0854 0.4358 0.7835 0.143 Uiso 1 1 calc R . . H22B H 1.1224 0.3901 0.6877 0.143 Uiso 1 1 calc R . . H22C H 1.0339 0.2723 0.7158 0.143 Uiso 1 1 calc R . . O1 O 0.7303(2) 0.7414(4) 0.38824(19) 0.0659(8) Uani 1 1 d . . . O2 O 0.71781(19) 0.4971(4) 0.49814(16) 0.0572(7) Uani 1 1 d . . . O3 O 0.56572(18) 0.6926(3) 0.43559(16) 0.0477(5) Uani 1 1 d . . . O4 O 0.77381(18) 0.2723(4) 0.34749(16) 0.0575(7) Uani 1 1 d . . . O5 O 0.2063(2) 0.6622(3) 0.32633(17) 0.0600(7) Uani 1 1 d . . . O6 O 0.1047(2) 0.4250(3) 0.27106(18) 0.0531(6) Uani 1 1 d D . . O7 O 0.9453(3) 0.4452(5) 0.5562(3) 0.0841(9) Uani 1 1 d . . . H7 H 0.890(4) 0.504(5) 0.539(5) 0.126 Uiso 1 1 d D . . Na1 Na 0.76362(13) 0.1919(2) 0.50726(10) 0.0668(5) Uani 1 1 d D . . O9 O 0.88575(19) -0.0662(3) 0.53024(18) 0.0549(6) Uani 1 1 d D . . O8 O 0.5857(3) 0.0821(4) 0.4552(2) 0.0671(7) Uani 1 1 d D . . H6E H 0.105(3) 0.420(5) 0.3321(10) 0.053(11) Uiso 1 1 d D . . H8E H 0.563(3) -0.015(3) 0.426(3) 0.076(14) Uiso 1 1 d D . . H8F H 0.5373(10) 0.110(4) 0.4833(17) 0.097(18) Uiso 1 1 d D . . H9F H 0.9590 -0.0733 0.5154 0.146 Uiso 1 1 d RD . . H9E H 0.8415 -0.1499 0.4784 0.146 Uiso 1 1 d RD . . 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 S1 0.0319(4) 0.0522(4) 0.0283(4) -0.0087(3) 0.0066(3) -0.0067(3) C1 0.0403(17) 0.0457(17) 0.0393(17) -0.0150(14) -0.0001(13) 0.0014(13) C2 0.0413(18) 0.052(2) 0.0434(19) -0.0147(15) -0.0060(14) -0.0049(14) C3 0.0336(17) 0.066(2) 0.0294(16) -0.0043(15) -0.0058(13) -0.0046(15) C4 0.0339(14) 0.0392(16) 0.0260(14) 0.0004(12) 0.0012(11) 0.0007(12) C5 0.0346(14) 0.0336(15) 0.0222(13) 0.0031(10) 0.0029(11) -0.0019(11) C6 0.0382(16) 0.0278(13) 0.0376(16) -0.0025(12) 0.0043(12) -0.0009(12) C7 0.0408(17) 0.0356(15) 0.0351(16) 0.0040(12) 0.0046(13) -0.0070(13) C8 0.0307(14) 0.0400(15) 0.0232(13) 0.0025(11) 0.0057(11) -0.0028(12) C9 0.0376(16) 0.0413(15) 0.0206(13) -0.0010(12) 0.0025(12) 0.0063(12) C10 0.0329(15) 0.0346(14) 0.0262(14) -0.0035(12) 0.0016(12) -0.0014(12) C11 0.0429(18) 0.0490(19) 0.0370(17) -0.0134(15) 0.0025(14) 0.0074(15) C12 0.048(2) 0.078(3) 0.0365(17) -0.0129(17) 0.0133(15) 0.0116(18) C13 0.0368(17) 0.072(2) 0.0283(15) 0.0031(15) 0.0111(13) 0.0047(16) C14 0.0398(16) 0.067(2) 0.0283(15) 0.0095(15) 0.0105(13) -0.0055(15) C15 0.0314(15) 0.0386(15) 0.0228(13) 0.0016(11) 0.0066(11) 0.0000(11) C16 0.0339(16) 0.0546(18) 0.0259(14) 0.0011(13) 0.0078(12) 0.0033(14) C17 0.048(2) 0.114(3) 0.046(2) 0.005(2) 0.0224(17) 0.012(2) C18 0.0380(16) 0.0318(13) 0.0366(16) 0.0092(12) 0.0066(13) 0.0028(12) C19 0.0446(19) 0.052(2) 0.0497(19) 0.0139(16) 0.0092(15) 0.0163(15) C20 0.0291(14) 0.0413(15) 0.0329(15) 0.0011(12) 0.0020(11) 0.0020(12) C21 0.078(3) 0.085(3) 0.097(4) -0.002(3) 0.031(3) 0.005(3) C22 0.087(4) 0.109(4) 0.091(4) 0.022(3) 0.027(3) 0.002(3) O1 0.0589(15) 0.087(2) 0.0546(15) -0.0192(14) 0.0211(12) -0.0424(14) O2 0.0542(14) 0.0835(17) 0.0260(11) -0.0041(11) -0.0021(10) 0.0122(12) O3 0.0468(13) 0.0551(12) 0.0415(12) -0.0142(11) 0.0126(10) -0.0040(10) O4 0.0488(13) 0.0894(18) 0.0346(12) 0.0094(12) 0.0121(10) 0.0290(13) O5 0.0698(16) 0.0759(18) 0.0380(13) -0.0186(12) 0.0214(12) -0.0283(13) O6 0.0554(14) 0.0659(15) 0.0402(14) -0.0032(12) 0.0171(12) -0.0216(12) O7 0.0644(18) 0.106(2) 0.082(2) 0.003(2) 0.0206(17) 0.0085(17) Na1 0.0718(10) 0.0917(10) 0.0401(8) 0.0225(7) 0.0208(7) 0.0294(8) O9 0.0542(14) 0.0648(15) 0.0463(14) -0.0118(12) 0.0150(11) -0.0070(12) O8 0.0821(19) 0.0557(16) 0.0715(19) -0.0047(15) 0.0347(16) 0.0040(15) _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 S1 O3 1.436(2) . ? S1 O2 1.444(2) . ? S1 O1 1.451(2) . ? S1 C15 1.809(3) . ? C1 C2 1.522(5) . ? C1 C10 1.538(4) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.518(5) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.544(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C20 1.529(4) . ? C4 C19 1.548(4) . ? C4 C5 1.568(4) . ? C5 C6 1.533(4) . ? C5 C10 1.552(4) . ? C5 H5A 0.9800 . ? C6 C7 1.525(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.522(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C14 1.545(4) . ? C8 C9 1.569(4) . ? C8 C15 1.575(4) . ? C9 C11 1.547(4) . ? C9 C10 1.571(4) . ? C9 H9A 0.9800 . ? C10 C18 1.539(4) . ? C11 C12 1.534(5) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.549(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.513(5) . ? C13 C17 1.523(4) . ? C13 C16 1.523(4) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.533(4) . ? C15 H15A 0.9800 . ? C16 O4 1.214(4) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 O5 1.210(4) . ? C20 O6 1.309(4) . ? C21 O7 1.424(6) . ? C21 C22 1.434(7) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? O2 Na1 2.341(3) . ? O4 Na1 2.335(3) . ? O5 Na1 2.244(3) 2_656 ? O6 H6E 0.846(10) . ? O7 Na1 2.931(4) . ? O7 H7 0.81(6) . ? Na1 O5 2.244(3) 2_646 ? Na1 O8 2.346(4) . ? Na1 O9 2.445(3) . ? O9 H9F 1.0188 . ? O9 H9E 1.0016 . ? O8 H8E 0.841(10) . ? O8 H8F 0.846(7) . ? 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 O3 S1 O2 112.70(14) . . ? O3 S1 O1 113.09(16) . . ? O2 S1 O1 112.43(16) . . ? O3 S1 C15 106.60(13) . . ? O2 S1 C15 104.39(14) . . ? O1 S1 C15 106.87(13) . . ? C2 C1 C10 114.5(3) . . ? C2 C1 H1A 108.6 . . ? C10 C1 H1A 108.6 . . ? C2 C1 H1B 108.6 . . ? C10 C1 H1B 108.6 . . ? H1A C1 H1B 107.6 . . ? C3 C2 C1 111.4(3) . . ? C3 C2 H2A 109.4 . . ? C1 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C2 C3 C4 114.1(2) . . ? C2 C3 H3A 108.7 . . ? C4 C3 H3A 108.7 . . ? C2 C3 H3B 108.7 . . ? C4 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? C20 C4 C3 113.6(2) . . ? C20 C4 C19 104.5(2) . . ? C3 C4 C19 107.7(2) . . ? C20 C4 C5 111.8(2) . . ? C3 C4 C5 109.8(2) . . ? C19 C4 C5 109.1(2) . . ? C6 C5 C10 111.3(2) . . ? C6 C5 C4 115.1(2) . . ? C10 C5 C4 115.3(2) . . ? C6 C5 H5A 104.5 . . ? C10 C5 H5A 104.5 . . ? C4 C5 H5A 104.5 . . ? C7 C6 C5 110.8(2) . . ? C7 C6 H6A 109.5 . . ? C5 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C8 C7 C6 116.2(2) . . ? C8 C7 H7A 108.2 . . ? C6 C7 H7A 108.2 . . ? C8 C7 H7B 108.2 . . ? C6 C7 H7B 108.2 . . ? H7A C7 H7B 107.4 . . ? C7 C8 C14 110.0(2) . . ? C7 C8 C9 108.8(2) . . ? C14 C8 C9 107.9(2) . . ? C7 C8 C15 119.1(2) . . ? C14 C8 C15 100.8(2) . . ? C9 C8 C15 109.5(2) . . ? C11 C9 C8 110.3(2) . . ? C11 C9 C10 114.2(2) . . ? C8 C9 C10 116.7(2) . . ? C11 C9 H9A 104.7 . . ? C8 C9 H9A 104.7 . . ? C10 C9 H9A 104.7 . . ? C1 C10 C18 108.4(2) . . ? C1 C10 C5 108.4(2) . . ? C18 C10 C5 112.1(2) . . ? C1 C10 C9 108.5(2) . . ? C18 C10 C9 112.5(2) . . ? C5 C10 C9 106.8(2) . . ? C12 C11 C9 112.5(3) . . ? C12 C11 H11A 109.1 . . ? C9 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C9 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C11 C12 C13 113.1(3) . . ? C11 C12 H12A 108.9 . . ? C13 C12 H12A 108.9 . . ? C11 C12 H12B 108.9 . . ? C13 C12 H12B 108.9 . . ? H12A C12 H12B 107.8 . . ? C14 C13 C17 115.8(3) . . ? C14 C13 C16 101.0(3) . . ? C17 C13 C16 113.4(3) . . ? C14 C13 C12 108.3(3) . . ? C17 C13 C12 112.1(3) . . ? C16 C13 C12 105.1(3) . . ? C13 C14 C8 104.9(2) . . ? C13 C14 H14A 110.8 . . ? C8 C14 H14A 110.8 . . ? C13 C14 H14B 110.8 . . ? C8 C14 H14B 110.8 . . ? H14A C14 H14B 108.9 . . ? C16 C15 C8 103.6(2) . . ? C16 C15 S1 110.06(18) . . ? C8 C15 S1 117.9(2) . . ? C16 C15 H15A 108.3 . . ? C8 C15 H15A 108.3 . . ? S1 C15 H15A 108.3 . . ? O4 C16 C13 124.6(3) . . ? O4 C16 C15 125.6(3) . . ? C13 C16 C15 109.8(2) . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C10 C18 H18A 109.5 . . ? C10 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C10 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O5 C20 O6 122.0(3) . . ? O5 C20 C4 121.6(3) . . ? O6 C20 C4 116.3(2) . . ? O7 C21 C22 110.0(4) . . ? O7 C21 H21A 109.7 . . ? C22 C21 H21A 109.7 . . ? O7 C21 H21B 109.7 . . ? C22 C21 H21B 109.7 . . ? H21A C21 H21B 108.2 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? S1 O2 Na1 133.15(15) . . ? C16 O4 Na1 124.5(2) . . ? C20 O5 Na1 140.4(2) . 2_656 ? C20 O6 H6E 109(3) . . ? C21 O7 Na1 116.3(3) . . ? C21 O7 H7 97(4) . . ? Na1 O7 H7 73.0(8) . . ? O5 Na1 O4 164.43(13) 2_646 . ? O5 Na1 O2 96.93(10) 2_646 . ? O4 Na1 O2 77.25(10) . . ? O5 Na1 O8 99.15(12) 2_646 . ? O4 Na1 O8 95.87(11) . . ? O2 Na1 O8 96.45(11) . . ? O5 Na1 O9 82.32(9) 2_646 . ? O4 Na1 O9 97.05(10) . . ? O2 Na1 O9 155.80(12) . . ? O8 Na1 O9 107.58(11) . . ? O5 Na1 O7 85.71(12) 2_646 . ? O4 Na1 O7 78.75(11) . . ? O2 Na1 O7 63.95(10) . . ? O8 Na1 O7 160.32(11) . . ? O9 Na1 O7 91.93(10) . . ? Na1 O9 H9F 127.6 . . ? Na1 O9 H9E 100.3 . . ? H9F O9 H9E 101.3 . . ? Na1 O8 H8E 129(3) . . ? Na1 O8 H8F 123.3(7) . . ? H8E O8 H8F 103(3) . . ? 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 C10 C1 C2 C3 55.5(4) . . . . ? C1 C2 C3 C4 -53.1(4) . . . . ? C2 C3 C4 C20 -76.1(3) . . . . ? C2 C3 C4 C19 168.7(3) . . . . ? C2 C3 C4 C5 50.0(4) . . . . ? C20 C4 C5 C6 -55.1(3) . . . . ? C3 C4 C5 C6 177.8(2) . . . . ? C19 C4 C5 C6 60.0(3) . . . . ? C20 C4 C5 C10 76.7(3) . . . . ? C3 C4 C5 C10 -50.4(3) . . . . ? C19 C4 C5 C10 -168.2(2) . . . . ? C10 C5 C6 C7 59.5(3) . . . . ? C4 C5 C6 C7 -166.9(2) . . . . ? C5 C6 C7 C8 -54.5(3) . . . . ? C6 C7 C8 C14 165.1(2) . . . . ? C6 C7 C8 C9 47.0(3) . . . . ? C6 C7 C8 C15 -79.3(3) . . . . ? C7 C8 C9 C11 179.3(2) . . . . ? C14 C8 C9 C11 60.0(3) . . . . ? C15 C8 C9 C11 -48.9(3) . . . . ? C7 C8 C9 C10 -48.2(3) . . . . ? C14 C8 C9 C10 -167.5(2) . . . . ? C15 C8 C9 C10 83.6(3) . . . . ? C2 C1 C10 C18 68.1(3) . . . . ? C2 C1 C10 C5 -53.8(3) . . . . ? C2 C1 C10 C9 -169.4(3) . . . . ? C6 C5 C10 C1 -174.8(2) . . . . ? C4 C5 C10 C1 51.7(3) . . . . ? C6 C5 C10 C18 65.6(3) . . . . ? C4 C5 C10 C18 -67.9(3) . . . . ? C6 C5 C10 C9 -58.0(3) . . . . ? C4 C5 C10 C9 168.5(2) . . . . ? C11 C9 C10 C1 -58.5(3) . . . . ? C8 C9 C10 C1 170.8(2) . . . . ? C11 C9 C10 C18 61.5(3) . . . . ? C8 C9 C10 C18 -69.2(3) . . . . ? C11 C9 C10 C5 -175.1(2) . . . . ? C8 C9 C10 C5 54.2(3) . . . . ? C8 C9 C11 C12 -47.3(3) . . . . ? C10 C9 C11 C12 178.9(2) . . . . ? C9 C11 C12 C13 46.5(4) . . . . ? C11 C12 C13 C14 -57.7(4) . . . . ? C11 C12 C13 C17 173.3(3) . . . . ? C11 C12 C13 C16 49.7(4) . . . . ? C17 C13 C14 C8 -164.6(3) . . . . ? C16 C13 C14 C8 -41.7(3) . . . . ? C12 C13 C14 C8 68.5(3) . . . . ? C7 C8 C14 C13 170.9(2) . . . . ? C9 C8 C14 C13 -70.6(3) . . . . ? C15 C8 C14 C13 44.2(3) . . . . ? C7 C8 C15 C16 -148.5(2) . . . . ? C14 C8 C15 C16 -28.1(3) . . . . ? C9 C8 C15 C16 85.5(3) . . . . ? C7 C8 C15 S1 -26.6(3) . . . . ? C14 C8 C15 S1 93.8(2) . . . . ? C9 C8 C15 S1 -152.60(19) . . . . ? O3 S1 C15 C16 -178.3(2) . . . . ? O2 S1 C15 C16 -58.8(2) . . . . ? O1 S1 C15 C16 60.5(2) . . . . ? O3 S1 C15 C8 63.2(2) . . . . ? O2 S1 C15 C8 -177.3(2) . . . . ? O1 S1 C15 C8 -58.0(2) . . . . ? C14 C13 C16 O4 -158.0(3) . . . . ? C17 C13 C16 O4 -33.4(5) . . . . ? C12 C13 C16 O4 89.4(4) . . . . ? C14 C13 C16 C15 23.1(3) . . . . ? C17 C13 C16 C15 147.7(3) . . . . ? C12 C13 C16 C15 -89.5(3) . . . . ? C8 C15 C16 O4 -175.4(3) . . . . ? S1 C15 C16 O4 57.6(4) . . . . ? C8 C15 C16 C13 3.5(3) . . . . ? S1 C15 C16 C13 -123.5(2) . . . . ? C3 C4 C20 O5 -174.8(3) . . . . ? C19 C4 C20 O5 -57.8(4) . . . . ? C5 C4 C20 O5 60.1(4) . . . . ? C3 C4 C20 O6 2.4(4) . . . . ? C19 C4 C20 O6 119.4(3) . . . . ? C5 C4 C20 O6 -122.6(3) . . . . ? O3 S1 O2 Na1 120.7(2) . . . . ? O1 S1 O2 Na1 -110.1(2) . . . . ? C15 S1 O2 Na1 5.4(2) . . . . ? C13 C16 O4 Na1 -172.0(2) . . . . ? C15 C16 O4 Na1 6.7(5) . . . . ? O6 C20 O5 Na1 13.8(5) . . . 2_656 ? C4 C20 O5 Na1 -169.1(2) . . . 2_656 ? C22 C21 O7 Na1 91.0(4) . . . . ? C16 O4 Na1 O5 -113.4(4) . . . 2_646 ? C16 O4 Na1 O2 -44.0(3) . . . . ? C16 O4 Na1 O8 51.4(3) . . . . ? C16 O4 Na1 O9 159.9(3) . . . . ? C16 O4 Na1 O7 -109.5(3) . . . . ? S1 O2 Na1 O5 -160.4(2) . . . 2_646 ? S1 O2 Na1 O4 34.3(2) . . . . ? S1 O2 Na1 O8 -60.3(2) . . . . ? S1 O2 Na1 O9 112.9(3) . . . . ? S1 O2 Na1 O7 117.8(2) . . . . ? C21 O7 Na1 O5 -14.3(3) . . . 2_646 ? C21 O7 Na1 O4 166.7(3) . . . . ? C21 O7 Na1 O2 85.5(3) . . . . ? C21 O7 Na1 O8 91.0(5) . . . . ? C21 O7 Na1 O9 -96.5(3) . . . . ? 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 O6 H6E O9 0.846(10) 1.884(11) 2.726(3) 173(4) 2_656 O8 H8E O3 0.841(10) 2.18(3) 2.916(4) 147(4) 1_545 O8 H8F O3 0.846(7) 2.054(8) 2.896(4) 173.2(11) 2_646 O9 H9F O7 1.02 1.79 2.755(4) 157.6 2_746 O9 H9E O1 1.00 1.81 2.783(3) 163.3 1_545 O9 H9E S1 1.00 2.86 3.755(3) 148.4 1_545 O7 H7 O2 0.81(6) 2.13(5) 2.836(4) 145.3(17) . _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.390 _refine_diff_density_min -0.176 _refine_diff_density_rms 0.051 data_201207114 _database_code_depnum_ccdc_archive 'CCDC 897936' #TrackingRef 'a.cif' _audit_creation_date 2012-07-22 _audit_creation_method ; Olex2 1.2 (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C44 H66 Na2 O14 S2' _chemical_formula_sum 'C44 H70 Na2 O14 S2' _chemical_formula_weight 933.10 _chemical_absolute_configuration ad _chemical_melting_point ? _chemical_oxdiff_formula 'C11 H10 S O2' 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' Na Na 0.1353 0.1239 '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' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 'x+1/2, -y+1/2, -z' 4 '-x, y+1/2, -z+1/2' _cell_length_a 7.35356(14) _cell_length_b 22.3698(4) _cell_length_c 28.0780(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4618.77(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6457 _cell_measurement_temperature 291(2) _cell_measurement_theta_max 66.9441 _cell_measurement_theta_min 3.1451 _exptl_absorpt_coefficient_mu 1.773 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.87519 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 2000 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_unetI/netI 0.0408 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 17225 _diffrn_reflns_theta_full 67.05 _diffrn_reflns_theta_max 67.05 _diffrn_reflns_theta_min 3.15 _diffrn_ambient_temperature 291.15 _diffrn_detector_area_resol_mean 16.2312 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -1.00 25.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 57.0000 60.0000 26 #__ type_ start__ end____ width___ exp.time_ 2 omega 42.00 68.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 57.0000 -90.0000 26 #__ type_ start__ end____ width___ exp.time_ 3 omega -110.00 -64.00 1.0000 19.0000 omega____ theta____ kappa____ phi______ frames - -42.5000 -145.0000 -129.0000 46 #__ type_ start__ end____ width___ exp.time_ 4 omega -62.00 -21.00 1.0000 19.0000 omega____ theta____ kappa____ phi______ frames - -42.5000 -61.0000 150.0000 41 #__ type_ start__ end____ width___ exp.time_ 5 omega -119.00 -86.00 1.0000 19.0000 omega____ theta____ kappa____ phi______ frames - -42.5000 178.0000 -180.0000 33 #__ type_ start__ end____ width___ exp.time_ 6 omega -110.00 -26.00 1.0000 19.0000 omega____ theta____ kappa____ phi______ frames - -42.5000 -57.0000 -60.0000 84 #__ type_ start__ end____ width___ exp.time_ 7 omega -3.00 57.00 1.0000 19.0000 omega____ theta____ kappa____ phi______ frames - 55.8625 -57.0000 -90.0000 60 #__ type_ start__ end____ width___ exp.time_ 8 omega 43.00 83.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -45.0000 0.0000 40 #__ type_ start__ end____ width___ exp.time_ 9 omega 41.00 67.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -30.0000 30.0000 26 #__ type_ start__ end____ width___ exp.time_ 10 omega 83.00 159.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 30.0000 -30.0000 76 #__ type_ start__ end____ width___ exp.time_ 11 omega 40.00 70.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -94.0000 0.0000 30 #__ type_ start__ end____ width___ exp.time_ 12 omega 82.00 109.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -94.0000 0.0000 27 #__ type_ start__ end____ width___ exp.time_ 13 omega 42.00 90.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -30.0000 -60.0000 48 #__ type_ start__ end____ width___ exp.time_ 14 omega 39.00 90.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -30.0000 60.0000 51 #__ type_ start__ end____ width___ exp.time_ 15 omega 104.00 129.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 109.0000 -119.0000 25 #__ type_ start__ end____ width___ exp.time_ 16 omega 50.00 109.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -94.0000 90.0000 59 #__ type_ start__ end____ width___ exp.time_ 17 omega 39.00 68.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -30.0000 150.0000 29 #__ type_ start__ end____ width___ exp.time_ 18 omega 40.00 109.00 1.0000 51.0000 omega____ theta____ kappa____ phi______ frames - 111.7251 -109.0000 -35.0000 69 #__ type_ start__ end____ width___ exp.time_ 19 omega -21.00 69.00 1.0000 3.0000 omega____ theta____ kappa____ phi______ frames - 0.0000 57.0000 -150.0000 90 #__ type_ start__ end____ width___ exp.time_ 20 omega 34.00 105.00 1.0000 19.0000 omega____ theta____ kappa____ phi______ frames - 55.8625 57.0000 60.0000 71 ; _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0401044000 _diffrn_orient_matrix_UB_12 0.0654860000 _diffrn_orient_matrix_UB_13 0.0132164000 _diffrn_orient_matrix_UB_21 0.0262493000 _diffrn_orient_matrix_UB_22 0.0151835000 _diffrn_orient_matrix_UB_23 -0.0530610000 _diffrn_orient_matrix_UB_31 -0.2041281000 _diffrn_orient_matrix_UB_32 0.0148495000 _diffrn_orient_matrix_UB_33 -0.0041964000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_source 'Enhance (Cu) X-ray Source' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 7536 _reflns_number_total 8245 _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELXS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 0.339 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.057 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(2) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 613 _refine_ls_number_reflns 8245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0650 _refine_ls_R_factor_gt 0.0601 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+3.8546P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1561 _refine_ls_wR_factor_ref 0.1604 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 S1 S 0.85853(13) 0.23737(4) 0.43010(3) 0.0385(2) Uani 1 1 d . . . S1' S 0.8573(3) 0.43650(8) 0.52231(7) 0.0346(3) Uani 0.4971(15) 1 d P . 1 S1'A S 0.7562(3) 0.44181(7) 0.53249(7) 0.0346(3) Uani 0.5029(15) 1 d P . 2 Na1 Na 1.3111(7) 0.37976(19) 0.50158(17) 0.0692(9) Uani 0.583(4) 1 d P . 1 Na2 Na 0.7640(5) 0.30193(16) 0.52033(13) 0.0489(7) Uani 0.583(4) 1 d P . 1 O1 O 0.9723(4) 0.23002(12) 0.47241(9) 0.0494(7) Uani 1 1 d . . . O1' O 0.7356(8) 0.3851(2) 0.5178(2) 0.0491(10) Uani 0.4971(15) 1 d P . 1 O1'A O 0.6037(8) 0.4007(2) 0.5353(2) 0.0491(10) Uani 0.5029(15) 1 d P . 2 O2 O 0.7342(4) 0.28705(13) 0.43513(9) 0.0522(7) Uani 1 1 d . . . O2' O 1.0256(9) 0.4289(3) 0.4964(2) 0.0557(11) Uani 0.4971(15) 1 d P . 1 O2'A O 0.8878(10) 0.4219(3) 0.4972(3) 0.0557(11) Uani 0.5029(15) 1 d P . 2 O3 O 0.7713(4) 0.18153(13) 0.41762(10) 0.0527(7) Uani 1 1 d . . . O3' O 0.8563(6) 0.45422(12) 0.57512(11) 0.0671(10) Uani 1 1 d . . . O4 O 1.2431(5) 0.30614(14) 0.42795(12) 0.0667(9) Uani 1 1 d . . . O4'A O 0.5696(8) 0.4360(3) 0.4369(2) 0.0537(10) Uani 0.5029(15) 1 d P . 2 O4' O 0.4294(8) 0.4660(3) 0.4605(2) 0.0537(10) Uani 0.4971(15) 1 d P . 1 O5 O 0.9622(6) 0.02163(16) 0.24281(13) 0.0801(11) Uani 1 1 d . . . O5' O 0.7174(8) 0.6910(3) 0.68469(17) 0.1164(18) Uani 1 1 d . . . O6 O 0.7977(5) 0.05957(14) 0.30157(11) 0.0655(9) Uani 1 1 d . . . O6' O 0.8801(6) 0.6100(2) 0.66896(16) 0.0875(11) Uani 1 1 d . . . O7 O 1.4906(4) 0.34909(12) 0.47290(10) 0.0456(6) Uani 1 1 d . . . O8 O 0.9008(4) 0.32769(15) 0.59983(13) 0.0647(9) Uani 1 1 d . . . C1 C 1.1485(6) 0.1960(2) 0.22222(15) 0.0540(10) Uani 1 1 d . . . H1A H 1.1020 0.2290 0.2034 0.065 Uiso 1 1 calc R . . H1B H 1.2767 0.2033 0.2279 0.065 Uiso 1 1 calc R . . C1' C 0.6091(10) 0.7100(3) 0.5419(2) 0.092(2) Uani 1 1 d . . . H1'A H 0.6697 0.7298 0.5156 0.110 Uiso 1 1 calc R . . H1'B H 0.4814 0.7063 0.5337 0.110 Uiso 1 1 calc R . . C1A C 0.6530(11) 0.4809(3) 0.4467(3) 0.0385(11) Uani 0.5029(15) 1 d P . 2 C1B C 0.6592(11) 0.5104(3) 0.5106(3) 0.0315(12) Uani 0.5029(15) 1 d P . 2 H1BA H 0.5462 0.5250 0.5250 0.038 Uiso 0.5029(15) 1 calc PR . 2 C21C C 0.784(7) 0.580(2) 0.7069(15) 0.17(3) Uani 0.38(3) 1 d P A 2 H21A H 0.7398 0.5414 0.6964 0.208 Uiso 0.38(3) 1 calc PR A 2 H21B H 0.6819 0.6039 0.7177 0.208 Uiso 0.38(3) 1 calc PR A 2 C22D C 0.922(4) 0.5733(16) 0.7452(11) 0.148(13) Uani 0.38(3) 1 d P A 2 H22A H 1.0388 0.5860 0.7337 0.221 Uiso 0.38(3) 1 calc PR A 2 H22B H 0.9289 0.5321 0.7547 0.221 Uiso 0.38(3) 1 calc PR A 2 H22C H 0.8881 0.5973 0.7721 0.221 Uiso 0.38(3) 1 calc PR A 2 C2 C 1.1283(7) 0.1380(2) 0.19353(16) 0.0637(12) Uani 1 1 d . . . H2A H 1.1871 0.1427 0.1629 0.076 Uiso 1 1 calc R . . H2B H 1.1887 0.1057 0.2103 0.076 Uiso 1 1 calc R . . C2' C 0.6265(13) 0.7490(3) 0.5863(3) 0.121(3) Uani 1 1 d . . . H2'A H 0.5832 0.7890 0.5791 0.146 Uiso 1 1 calc R . . H2'B H 0.5504 0.7328 0.6114 0.146 Uiso 1 1 calc R . . C3 C 0.9294(7) 0.1217(2) 0.18592(15) 0.0560(11) Uani 1 1 d . . . H3A H 0.9233 0.0833 0.1699 0.067 Uiso 1 1 calc R . . H3B H 0.8744 0.1512 0.1651 0.067 Uiso 1 1 calc R . . C3' C 0.8200(12) 0.7525(3) 0.6036(3) 0.102(2) Uani 1 1 d . A . H3'A H 0.8236 0.7761 0.6326 0.122 Uiso 1 1 calc R . . H3'B H 0.8929 0.7730 0.5799 0.122 Uiso 1 1 calc R . . C4 C 0.8181(6) 0.11814(18) 0.23212(14) 0.0457(9) Uani 1 1 d . . . C4' C 0.9045(8) 0.6910(2) 0.6135(2) 0.0698(14) Uani 1 1 d . . . C5 C 0.8455(5) 0.17839(16) 0.26018(12) 0.0369(7) Uani 1 1 d . . . H5 H 0.8037 0.2095 0.2381 0.044 Uiso 1 1 calc R . . C5' C 0.8847(6) 0.65301(17) 0.56758(17) 0.0510(10) Uani 1 1 d . . . H5' H 0.9499 0.6759 0.5432 0.061 Uiso 1 1 calc R . . C6 C 0.7283(5) 0.18665(16) 0.30438(12) 0.0372(7) Uani 1 1 d . . . H6A H 0.7720 0.1606 0.3295 0.045 Uiso 1 1 calc R . . H6B H 0.6039 0.1755 0.2972 0.045 Uiso 1 1 calc R . . C6' C 0.9810(6) 0.59223(18) 0.56855(18) 0.0538(10) Uani 1 1 d . . . H6'A H 0.9126 0.5644 0.5881 0.065 Uiso 1 1 calc R A . H6'B H 1.1014 0.5966 0.5822 0.065 Uiso 1 1 calc R . . C7 C 0.7337(4) 0.25149(15) 0.32139(12) 0.0336(7) Uani 1 1 d . . . H7A H 0.6579 0.2553 0.3495 0.040 Uiso 1 1 calc R . . H7B H 0.6821 0.2768 0.2968 0.040 Uiso 1 1 calc R . . C7' C 0.9960(6) 0.56814(19) 0.51736(18) 0.0575(12) Uani 1 1 d . . . H7'A H 1.0716 0.5952 0.4990 0.069 Uiso 1 1 calc R . . H7'B H 1.0568 0.5297 0.5183 0.069 Uiso 1 1 calc R . . C8 C 0.9252(4) 0.27389(15) 0.33325(12) 0.0324(7) Uani 1 1 d . . . C8' C 0.8152(6) 0.56073(17) 0.49187(17) 0.0524(11) Uani 1 1 d . . . C9 C 1.0534(5) 0.25960(18) 0.29019(13) 0.0395(8) Uani 1 1 d . . . H9 H 1.0098 0.2849 0.2641 0.047 Uiso 1 1 calc R . . C9' C 0.7031(6) 0.61897(18) 0.49709(16) 0.0512(10) Uani 1 1 d . . . H9' H 0.7695 0.6486 0.4782 0.061 Uiso 1 1 calc R . . C10 C 1.0479(5) 0.19461(18) 0.27045(13) 0.0406(8) Uani 1 1 d . . . C10' C 0.6903(6) 0.6470(2) 0.54786(17) 0.0573(11) Uani 1 1 d . . . C11 C 1.2487(5) 0.2820(2) 0.30099(16) 0.0517(10) Uani 1 1 d . . . H11A H 1.3042 0.2558 0.3244 0.062 Uiso 1 1 calc R . . H11B H 1.3208 0.2799 0.2721 0.062 Uiso 1 1 calc R . . C11' C 0.5196(7) 0.6122(3) 0.47160(19) 0.0808(17) Uani 1 1 d . . . H11C H 0.4612 0.6510 0.4698 0.097 Uiso 1 1 calc R . . H11D H 0.4419 0.5862 0.4903 0.097 Uiso 1 1 calc R . . C12 C 1.2513(6) 0.3464(2) 0.31989(16) 0.0547(10) Uani 1 1 d . . . H12A H 1.2265 0.3736 0.2938 0.066 Uiso 1 1 calc R . . H12B H 1.3718 0.3553 0.3320 0.066 Uiso 1 1 calc R . . C12' C 0.5373(8) 0.5864(3) 0.42106(18) 0.0749(16) Uani 1 1 d . . . H12C H 0.4180 0.5740 0.4101 0.090 Uiso 1 1 calc R . . H12D H 0.5800 0.6177 0.3999 0.090 Uiso 1 1 calc R . . C13 C 1.1106(5) 0.35670(17) 0.35977(14) 0.0435(9) Uani 1 1 d . . . C13' C 0.6673(9) 0.53317(19) 0.41797(19) 0.0760(17) Uani 1 1 d . . . C14 C 0.9230(5) 0.34244(16) 0.33995(14) 0.0395(8) Uani 1 1 d . . . H14A H 0.9032 0.3626 0.3098 0.047 Uiso 1 1 calc R . . H14B H 0.8285 0.3543 0.3621 0.047 Uiso 1 1 calc R . . C14' C 0.8487(8) 0.55126(18) 0.43816(18) 0.0659(13) Uani 1 1 d . . . H14C H 0.8915 0.5879 0.4234 0.079 Uiso 1 1 calc R . . H14D H 0.9384 0.5201 0.4330 0.079 Uiso 1 1 calc R . . C15 C 1.0121(5) 0.25391(15) 0.38159(12) 0.0350(7) Uani 1 1 d . . . H15 H 1.0880 0.2187 0.3757 0.042 Uiso 1 1 calc R . . C15' C 0.7316(10) 0.4988(3) 0.4957(3) 0.0315(12) Uani 0.4971(15) 1 d P . 1 H15' H 0.6661 0.5081 0.5252 0.038 Uiso 0.4971(15) 1 calc PR . 1 C16 C 1.1368(5) 0.30654(16) 0.39515(13) 0.0405(8) Uani 1 1 d . . . C16' C 0.5565(11) 0.4990(3) 0.4647(3) 0.0385(11) Uani 0.4971(15) 1 d P . 1 C17 C 1.1323(7) 0.41881(18) 0.38170(18) 0.0593(12) Uani 1 1 d . . . H17A H 1.1224 0.4486 0.3572 0.089 Uiso 1 1 calc R . . H17B H 1.2493 0.4218 0.3967 0.089 Uiso 1 1 calc R . . H17C H 1.0388 0.4251 0.4050 0.089 Uiso 1 1 calc R . . C17' C 0.6648(13) 0.5058(2) 0.3685(2) 0.111(3) Uani 1 1 d . . . H17D H 0.7033 0.5351 0.3456 0.167 Uiso 1 1 calc R . . H17E H 0.5436 0.4929 0.3610 0.167 Uiso 1 1 calc R . . H17F H 0.7458 0.4722 0.3676 0.167 Uiso 1 1 calc R . . C18 C 0.6162(6) 0.1105(2) 0.21877(15) 0.0545(11) Uani 1 1 d . . . H18A H 0.5463 0.1033 0.2471 0.082 Uiso 1 1 calc R . . H18B H 0.6032 0.0773 0.1974 0.082 Uiso 1 1 calc R . . H18C H 0.5733 0.1463 0.2035 0.082 Uiso 1 1 calc R . . C18' C 1.1069(9) 0.7010(3) 0.6249(3) 0.097(2) Uani 1 1 d . A . H18D H 1.1178 0.7281 0.6513 0.146 Uiso 1 1 calc R . . H18E H 1.1669 0.7177 0.5976 0.146 Uiso 1 1 calc R . . H18F H 1.1624 0.6635 0.6331 0.146 Uiso 1 1 calc R . . C19 C 0.8705(7) 0.0615(2) 0.25861(15) 0.0548(10) Uani 1 1 d . . . C19' C 0.8208(8) 0.6647(3) 0.6588(2) 0.0753(15) Uani 1 1 d . A . C20 C 1.1391(5) 0.14897(18) 0.30348(15) 0.0482(9) Uani 1 1 d . . . H20A H 1.0638 0.1425 0.3309 0.072 Uiso 1 1 calc R . . H20B H 1.2555 0.1639 0.3134 0.072 Uiso 1 1 calc R . . H20C H 1.1552 0.1119 0.2868 0.072 Uiso 1 1 calc R . . C20' C 0.5679(7) 0.6117(3) 0.5813(2) 0.0832(18) Uani 1 1 d . . . H20D H 0.4491 0.6080 0.5674 0.125 Uiso 1 1 calc R . . H20E H 0.5589 0.6322 0.6112 0.125 Uiso 1 1 calc R . . H20F H 0.6185 0.5727 0.5863 0.125 Uiso 1 1 calc R . . C21 C 0.8515(11) 0.0105(2) 0.3328(2) 0.0848(17) Uani 1 1 d . . . H21C H 0.7928 -0.0262 0.3228 0.102 Uiso 1 1 calc R . . H21D H 0.9821 0.0048 0.3313 0.102 Uiso 1 1 calc R . . C21' C 0.811(3) 0.5815(12) 0.7145(9) 0.110(8) Uani 0.62(3) 1 d P A 1 H21E H 0.8381 0.6075 0.7412 0.131 Uiso 0.62(3) 1 calc PR A 1 H21F H 0.6801 0.5769 0.7126 0.131 Uiso 0.62(3) 1 calc PR A 1 C22 C 0.7973(11) 0.0254(3) 0.3810(2) 0.095(2) Uani 1 1 d . . . H22D H 0.6670 0.0269 0.3828 0.142 Uiso 1 1 calc R . . H22E H 0.8467 0.0637 0.3895 0.142 Uiso 1 1 calc R . . H22F H 0.8422 -0.0045 0.4025 0.142 Uiso 1 1 calc R . . C22' C 0.887(2) 0.5288(8) 0.7216(7) 0.127(8) Uani 0.62(3) 1 d P A 1 H22G H 0.8913 0.5073 0.6921 0.190 Uiso 0.62(3) 1 calc PR A 1 H22H H 0.8162 0.5067 0.7443 0.190 Uiso 0.62(3) 1 calc PR A 1 H22I H 1.0080 0.5342 0.7336 0.190 Uiso 0.62(3) 1 calc PR A 1 Na2A Na 0.8255(7) 0.2852(2) 0.53595(19) 0.0489(7) Uani 0.417(4) 1 d P . 2 Na1A Na 1.2752(10) 0.4046(3) 0.5128(3) 0.0692(9) Uani 0.417(4) 1 d P . 2 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 S1 0.0451(5) 0.0389(4) 0.0315(4) -0.0043(3) -0.0101(4) 0.0071(4) S1' 0.0350(8) 0.0273(5) 0.0415(7) 0.0008(5) -0.0081(8) 0.0005(7) S1'A 0.0350(8) 0.0273(5) 0.0415(7) 0.0008(5) -0.0081(8) 0.0005(7) Na1 0.076(2) 0.059(3) 0.073(2) 0.0015(19) -0.0045(18) 0.003(2) Na2 0.042(2) 0.0546(19) 0.050(2) -0.0132(13) 0.0102(13) -0.0038(14) O1 0.0622(18) 0.0476(15) 0.0385(14) 0.0027(12) -0.0193(13) 0.0021(13) O1' 0.054(2) 0.0342(19) 0.059(3) 0.0091(17) -0.022(2) -0.0073(19) O1'A 0.054(2) 0.0342(19) 0.059(3) 0.0091(17) -0.022(2) -0.0073(19) O2 0.0610(17) 0.0582(16) 0.0373(13) -0.0026(12) 0.0025(13) 0.0177(14) O2' 0.054(3) 0.045(2) 0.067(3) -0.0022(19) -0.004(3) 0.022(3) O2'A 0.054(3) 0.045(2) 0.067(3) -0.0022(19) -0.004(3) 0.022(3) O3 0.0581(17) 0.0517(16) 0.0484(15) -0.0060(12) -0.0102(13) -0.0041(14) O3' 0.104(3) 0.0410(14) 0.0567(17) 0.0070(13) -0.039(2) -0.0083(17) O4 0.073(2) 0.0555(17) 0.072(2) -0.0067(15) -0.0419(19) -0.0091(16) O4'A 0.054(2) 0.056(2) 0.051(2) 0.0186(19) -0.0195(18) -0.024(2) O4' 0.054(2) 0.056(2) 0.051(2) 0.0186(19) -0.0195(18) -0.024(2) O5 0.101(3) 0.064(2) 0.076(2) -0.0172(18) 0.000(2) 0.028(2) O5' 0.127(4) 0.133(4) 0.089(3) -0.016(3) 0.036(3) 0.034(4) O6 0.090(3) 0.0499(16) 0.0569(18) -0.0014(14) 0.0009(17) 0.0074(17) O6' 0.081(3) 0.092(3) 0.090(3) 0.002(2) 0.010(2) 0.005(2) O7 0.0463(15) 0.0435(14) 0.0472(15) 0.0033(12) -0.0035(12) -0.0074(12) O8 0.0427(17) 0.0604(19) 0.091(2) 0.0212(17) -0.0025(15) -0.0030(14) C1 0.038(2) 0.075(3) 0.050(2) -0.0161(19) 0.0102(18) 0.006(2) C1' 0.097(5) 0.093(4) 0.086(4) 0.018(3) 0.020(3) 0.055(4) C1A 0.036(3) 0.039(3) 0.041(3) 0.007(2) 0.000(2) -0.003(2) C1B 0.029(4) 0.028(3) 0.037(3) 0.003(2) 0.003(3) 0.005(3) C21C 0.26(5) 0.17(3) 0.088(18) 0.064(18) -0.06(2) -0.13(3) C22D 0.15(3) 0.14(3) 0.15(2) -0.041(19) 0.01(2) 0.05(2) C2 0.057(3) 0.085(3) 0.049(2) -0.024(2) 0.015(2) 0.008(3) C2' 0.157(8) 0.098(5) 0.109(5) 0.002(4) 0.031(6) 0.075(6) C3 0.065(3) 0.064(3) 0.039(2) -0.0168(19) -0.0052(19) 0.004(2) C3' 0.147(7) 0.053(3) 0.105(5) -0.020(3) 0.039(5) 0.014(4) C4 0.046(2) 0.051(2) 0.0399(19) -0.0112(16) -0.0079(17) 0.0037(18) C4' 0.070(3) 0.052(3) 0.087(4) -0.022(2) 0.020(3) -0.005(2) C5 0.0308(17) 0.0472(19) 0.0327(16) -0.0087(14) -0.0034(15) 0.0023(16) C5' 0.044(2) 0.0400(19) 0.069(3) -0.0052(19) 0.017(2) -0.0090(17) C6 0.0261(16) 0.0480(19) 0.0374(18) -0.0091(15) -0.0006(14) -0.0034(15) C6' 0.044(2) 0.041(2) 0.076(3) -0.012(2) -0.013(2) -0.0054(17) C7 0.0250(15) 0.0450(19) 0.0310(15) -0.0054(13) -0.0045(13) 0.0061(14) C7' 0.050(2) 0.040(2) 0.082(3) -0.016(2) -0.017(2) 0.0040(19) C8 0.0247(15) 0.0382(18) 0.0343(17) -0.0069(14) -0.0058(13) 0.0061(13) C8' 0.057(2) 0.0290(17) 0.072(3) 0.0083(17) -0.018(2) -0.0119(17) C9 0.0272(17) 0.053(2) 0.0380(18) -0.0082(16) -0.0021(15) -0.0004(16) C9' 0.043(2) 0.048(2) 0.063(2) 0.0232(19) 0.0099(19) -0.0015(18) C10 0.0338(19) 0.051(2) 0.0366(18) -0.0103(15) 0.0007(15) 0.0038(16) C10' 0.047(2) 0.060(3) 0.064(3) 0.016(2) 0.012(2) 0.007(2) C11 0.0294(19) 0.066(3) 0.059(2) -0.020(2) 0.0058(18) -0.0055(18) C11' 0.057(3) 0.120(5) 0.065(3) 0.042(3) -0.005(3) 0.002(3) C12 0.037(2) 0.063(3) 0.065(3) -0.011(2) -0.002(2) -0.013(2) C12' 0.068(3) 0.096(4) 0.061(3) 0.045(3) -0.015(3) -0.014(3) C13 0.041(2) 0.0388(19) 0.051(2) -0.0046(16) -0.0089(17) 0.0019(16) C13' 0.106(4) 0.040(2) 0.082(3) 0.022(2) -0.053(3) -0.020(3) C14 0.0344(18) 0.0405(19) 0.0435(19) -0.0026(15) -0.0046(15) 0.0086(15) C14' 0.085(3) 0.0327(19) 0.080(3) -0.0094(19) -0.024(3) 0.007(2) C15 0.0295(16) 0.0352(17) 0.0404(18) -0.0100(14) -0.0086(14) 0.0076(14) C15' 0.029(4) 0.028(3) 0.037(3) 0.003(2) 0.003(3) 0.005(3) C16 0.0345(18) 0.0415(18) 0.0456(19) -0.0110(15) -0.0093(17) 0.0036(16) C16' 0.036(3) 0.039(3) 0.041(3) 0.007(2) 0.000(2) -0.003(2) C17 0.062(3) 0.042(2) 0.074(3) -0.010(2) -0.017(3) 0.000(2) C17' 0.180(8) 0.046(3) 0.108(5) 0.001(3) -0.088(6) 0.000(4) C18 0.050(3) 0.064(3) 0.050(2) -0.0176(19) -0.0149(19) -0.005(2) C18' 0.076(4) 0.094(4) 0.122(5) -0.060(4) 0.015(4) -0.029(3) C19 0.058(3) 0.057(2) 0.050(2) -0.0187(19) -0.008(2) -0.004(2) C19' 0.065(3) 0.083(4) 0.077(3) -0.022(3) 0.007(3) -0.004(3) C20 0.0332(19) 0.056(2) 0.055(2) -0.0174(18) -0.0090(18) 0.0090(18) C20' 0.042(3) 0.132(5) 0.075(3) 0.033(3) 0.002(2) -0.018(3) C21 0.116(5) 0.059(3) 0.080(4) 0.008(3) 0.004(4) 0.010(3) C21' 0.071(9) 0.18(2) 0.081(11) 0.028(11) 0.018(8) 0.026(10) C22 0.125(6) 0.082(4) 0.078(4) 0.020(3) 0.014(4) 0.016(4) C22' 0.129(13) 0.102(12) 0.150(16) 0.040(10) 0.055(11) 0.030(10) Na2A 0.042(2) 0.0546(19) 0.050(2) -0.0132(13) 0.0102(13) -0.0038(14) Na1A 0.076(2) 0.059(3) 0.073(2) 0.0015(19) -0.0045(18) 0.003(2) _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 S1 Na1 3.266(5) 3_456 ? S1 Na2 2.998(3) . ? S1 O1 1.462(3) . ? S1 O2 1.446(3) . ? S1 O3 1.447(3) . ? S1 C15 1.808(4) . ? S1 Na2A 3.168(5) . ? S1' Na2 3.088(4) . ? S1' O1' 1.461(6) . ? S1' O2' 1.446(7) . ? S1' O3' 1.535(4) . ? S1' C15' 1.832(7) . ? S1'A O1'A 1.452(6) . ? S1'A O2'A 1.454(7) . ? S1'A O3' 1.432(3) . ? S1'A C1B 1.799(7) . ? Na1 S1 3.266(5) 3_556 ? Na1 Na2 4.125(5) 3_556 ? Na1 Na2 3.795(7) 1_655 ? Na1 O1 2.823(5) 3_556 ? Na1 O2' 2.375(8) . ? Na1 O3 2.667(5) 3_556 ? Na1 O4 2.690(5) . ? Na1 O4' 2.410(7) 1_655 ? Na1 O7 1.692(6) . ? Na2 Na1 3.795(7) 1_455 ? Na2 Na1 4.125(5) 3_456 ? Na2 O1 2.270(4) 3_456 ? Na2 O1 2.597(4) . ? Na2 O1' 1.875(6) . ? Na2 O2 2.425(4) . ? Na2 O4 2.824(5) 3_456 ? Na2 O7 2.632(5) 1_455 ? Na2 O8 2.515(5) . ? O1 Na1 2.823(5) 3_456 ? O1 Na2 2.270(4) 3_556 ? O1 Na2A 2.423(6) . ? O1 Na2A 2.630(6) 3_556 ? O1'A Na1A 2.498(10) 1_455 ? O2 Na2A 2.910(6) . ? O2'A Na1A 2.908(10) . ? O3 Na1 2.667(5) 3_456 ? O3 Na1A 2.743(7) 3_456 ? O4 Na2 2.824(5) 3_556 ? O4 C16 1.208(5) . ? O4 Na2A 2.361(6) 3_556 ? O4'A C1A 1.208(9) . ? O4' Na1 2.410(7) 1_455 ? O4' C16' 1.197(9) . ? O5 C19 1.203(6) . ? O5' C19' 1.205(7) . ? O6 C19 1.320(6) . ? O6 C21 1.459(6) . ? O6' C21C 1.44(4) . ? O6' C19' 1.330(7) . ? O6' C21' 1.52(2) . ? O7 Na2 2.632(5) 1_655 ? O7 Na1A 2.304(7) . ? O8 Na2A 2.104(6) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C2 1.535(6) . ? C1 C10 1.543(5) . ? C1' H1'A 0.9700 . ? C1' H1'B 0.9700 . ? C1' C2' 1.528(10) . ? C1' C10' 1.540(7) . ? C1A C1B 1.914(10) . ? C1A C13' 1.424(8) . ? C1B H1BA 0.9800 . ? C1B C8' 1.692(8) . ? C21C H21A 0.9700 . ? C21C H21B 0.9700 . ? C21C C22D 1.49(6) . ? C22D H22A 0.9600 . ? C22D H22B 0.9600 . ? C22D H22C 0.9600 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C3 1.522(7) . ? C2' H2'A 0.9700 . ? C2' H2'B 0.9700 . ? C2' C3' 1.506(12) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C4 1.536(6) . ? C3' H3'A 0.9700 . ? C3' H3'B 0.9700 . ? C3' C4' 1.534(8) . ? C4 C5 1.574(5) . ? C4 C18 1.541(6) . ? C4 C19 1.519(6) . ? C4' C5' 1.551(7) . ? C4' C18' 1.540(8) . ? C4' C19' 1.531(8) . ? C5 H5 0.9800 . ? C5 C6 1.522(5) . ? C5 C10 1.558(5) . ? C5' H5' 0.9800 . ? C5' C6' 1.533(6) . ? C5' C10' 1.538(6) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C7 1.528(5) . ? C6' H6'A 0.9700 . ? C6' H6'B 0.9700 . ? C6' C7' 1.539(6) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.532(5) . ? C7' H7'A 0.9700 . ? C7' H7'B 0.9700 . ? C7' C8' 1.519(6) . ? C8 C9 1.566(5) . ? C8 C14 1.545(5) . ? C8 C15 1.565(4) . ? C8' C9' 1.549(6) . ? C8' C14' 1.543(7) . ? C8' C15' 1.519(8) . ? C9 H9 0.9800 . ? C9 C10 1.556(5) . ? C9 C11 1.550(5) . ? C9' H9' 0.9800 . ? C9' C10' 1.560(7) . ? C9' C11' 1.535(7) . ? C10 C20 1.534(6) . ? C10' C20' 1.521(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.536(6) . ? C11' H11C 0.9700 . ? C11' H11D 0.9700 . ? C11' C12' 1.537(8) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.542(6) . ? C12' H12C 0.9700 . ? C12' H12D 0.9700 . ? C12' C13' 1.530(8) . ? C13 C14 1.521(5) . ? C13 C16 1.511(5) . ? C13 C17 1.528(5) . ? C13' C14' 1.505(7) . ? C13' C16' 1.723(9) . ? C13' C17' 1.518(8) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14' H14C 0.9700 . ? C14' H14D 0.9700 . ? C15 H15 0.9800 . ? C15 C16 1.540(5) . ? C15' H15' 0.9800 . ? C15' C16' 1.554(11) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C17' H17D 0.9600 . ? C17' H17E 0.9600 . ? C17' H17F 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18' H18D 0.9600 . ? C18' H18E 0.9600 . ? C18' H18F 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C20' H20D 0.9600 . ? C20' H20E 0.9600 . ? C20' H20F 0.9600 . ? C21 H21C 0.9700 . ? C21 H21D 0.9700 . ? C21 C22 1.450(8) . ? C21' H21E 0.9700 . ? C21' H21F 0.9700 . ? C21' C22' 1.32(3) . ? C22 H22D 0.9600 . ? C22 H22E 0.9600 . ? C22 H22F 0.9600 . ? C22' H22G 0.9600 . ? C22' H22H 0.9600 . ? C22' H22I 0.9600 . ? Na2A O1 2.630(6) 3_456 ? Na2A O4 2.361(6) 3_456 ? Na1A O1'A 2.498(10) 1_655 ? Na1A O3 2.743(7) 3_556 ? 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 Na2 S1 Na1 82.26(10) . 3_456 ? Na2 S1 Na2A 13.28(8) . . ? O1 S1 Na1 59.59(14) . 3_456 ? O1 S1 Na2 60.02(14) . . ? O1 S1 C15 106.11(17) . . ? O1 S1 Na2A 47.14(16) . . ? O2 S1 Na1 119.45(15) . 3_456 ? O2 S1 Na2 53.18(14) . . ? O2 S1 O1 111.65(16) . . ? O2 S1 O3 113.99(19) . . ? O2 S1 C15 108.14(17) . . ? O2 S1 Na2A 66.44(15) . . ? O3 S1 Na1 53.30(14) . 3_456 ? O3 S1 Na2 121.17(14) . . ? O3 S1 O1 110.69(17) . . ? O3 S1 C15 105.74(16) . . ? O3 S1 Na2A 118.99(16) . . ? C15 S1 Na1 132.34(14) . 3_456 ? C15 S1 Na2 133.08(13) . . ? C15 S1 Na2A 133.28(14) . . ? Na2A S1 Na1 73.25(12) . 3_456 ? O1' S1' Na2 25.3(2) . . ? O1' S1' O3' 106.5(3) . . ? O1' S1' C15' 104.7(3) . . ? O2' S1' Na2 93.8(3) . . ? O2' S1' O1' 112.8(4) . . ? O2' S1' O3' 121.4(3) . . ? O2' S1' C15' 108.4(4) . . ? O3' S1' Na2 105.56(15) . . ? O3' S1' C15' 101.2(3) . . ? C15' S1' Na2 128.5(3) . . ? O1'A S1'A O2'A 110.9(4) . . ? O1'A S1'A C1B 104.6(3) . . ? O2'A S1'A C1B 107.0(4) . . ? O3' S1'A O1'A 118.3(3) . . ? O3' S1'A O2'A 106.6(4) . . ? O3' S1'A C1B 108.9(3) . . ? S1 Na1 Na2 46.06(7) 3_556 3_556 ? S1 Na1 Na2 57.09(9) 3_556 1_655 ? Na2 Na1 Na2 69.04(10) 1_655 3_556 ? O1 Na1 S1 26.54(7) 3_556 3_556 ? O1 Na1 Na2 38.44(9) 3_556 3_556 ? O1 Na1 Na2 36.52(10) 3_556 1_655 ? O2' Na1 S1 120.2(2) . 3_556 ? O2' Na1 Na2 111.9(2) . 3_556 ? O2' Na1 Na2 175.6(3) . 1_655 ? O2' Na1 O1 142.2(3) . 3_556 ? O2' Na1 O3 101.2(2) . 3_556 ? O2' Na1 O4 94.1(2) . . ? O2' Na1 O4' 85.4(3) . 1_655 ? O3 Na1 S1 25.80(7) 3_556 3_556 ? O3 Na1 Na2 75.08(14) 3_556 1_655 ? O3 Na1 Na2 67.12(11) 3_556 3_556 ? O3 Na1 O1 51.60(11) 3_556 3_556 ? O3 Na1 O4 108.58(18) 3_556 . ? O4 Na1 S1 88.86(14) . 3_556 ? O4 Na1 Na2 42.83(11) . 3_556 ? O4 Na1 Na2 89.36(15) . 1_655 ? O4 Na1 O1 75.19(14) . 3_556 ? O4' Na1 S1 152.2(2) 1_655 3_556 ? O4' Na1 Na2 138.4(2) 1_655 3_556 ? O4' Na1 Na2 96.7(2) 1_655 1_655 ? O4' Na1 O1 131.9(3) 1_655 3_556 ? O4' Na1 O3 149.1(2) 1_655 3_556 ? O4' Na1 O4 100.9(2) 1_655 . ? O7 Na1 S1 82.58(18) . 3_556 ? O7 Na1 Na2 66.10(18) . 3_556 ? O7 Na1 Na2 36.39(15) . 1_655 ? O7 Na1 O1 56.12(16) . 3_556 ? O7 Na1 O2' 148.0(3) . . ? O7 Na1 O3 106.4(2) . 3_556 ? O7 Na1 O4 62.03(18) . . ? O7 Na1 O4' 79.3(3) . 1_655 ? S1 Na2 S1' 115.68(12) . . ? S1 Na2 Na1 51.68(8) . 3_456 ? S1 Na2 Na1 107.89(12) . 1_455 ? S1' Na2 Na1 160.84(14) . 3_456 ? S1' Na2 Na1 75.53(12) . 1_455 ? Na1 Na2 Na1 120.32(14) 1_455 3_456 ? O1 Na2 S1 98.24(14) 3_456 . ? O1 Na2 S1 29.19(7) . . ? O1 Na2 S1' 121.00(16) 3_456 . ? O1 Na2 S1' 118.83(14) . . ? O1 Na2 Na1 77.44(13) 3_456 3_456 ? O1 Na2 Na1 136.88(14) . 1_455 ? O1 Na2 Na1 47.74(12) 3_456 1_455 ? O1 Na2 Na1 42.52(11) . 3_456 ? O1 Na2 O1 114.13(14) 3_456 . ? O1 Na2 O2 87.70(16) 3_456 . ? O1 Na2 O4 76.61(13) . 3_456 ? O1 Na2 O4 68.46(14) 3_456 3_456 ? O1 Na2 O7 56.62(13) 3_456 1_455 ? O1 Na2 O7 115.89(15) . 1_455 ? O1 Na2 O8 111.73(17) 3_456 . ? O1' Na2 S1 118.2(2) . . ? O1' Na2 S1' 19.49(19) . . ? O1' Na2 Na1 169.1(3) . 3_456 ? O1' Na2 Na1 56.0(2) . 1_455 ? O1' Na2 O1 131.4(3) . . ? O1' Na2 O1 102.2(3) . 3_456 ? O1' Na2 O2 95.1(2) . . ? O1' Na2 O4 149.7(3) . 3_456 ? O1' Na2 O7 59.8(2) . 1_455 ? O1' Na2 O8 81.4(2) . . ? O2 Na2 S1 28.51(8) . . ? O2 Na2 S1' 99.88(15) . . ? O2 Na2 Na1 74.05(12) . 3_456 ? O2 Na2 Na1 81.18(13) . 1_455 ? O2 Na2 O1 57.13(11) . . ? O2 Na2 O4 112.63(16) . 3_456 ? O2 Na2 O7 59.12(13) . 1_455 ? O2 Na2 O8 160.57(18) . . ? O4 Na2 S1 92.00(12) 3_456 . ? O4 Na2 S1' 146.86(16) 3_456 . ? O4 Na2 Na1 114.59(14) 3_456 1_455 ? O4 Na2 Na1 40.35(10) 3_456 3_456 ? O7 Na2 S1 86.71(12) 1_455 . ? O7 Na2 S1' 77.75(12) 1_455 . ? O7 Na2 Na1 22.42(10) 1_455 1_455 ? O7 Na2 Na1 112.55(14) 1_455 3_456 ? O7 Na2 O4 124.16(16) 1_455 3_456 ? O8 Na2 S1 140.15(16) . . ? O8 Na2 S1' 70.85(11) . . ? O8 Na2 Na1 111.65(15) . 1_455 ? O8 Na2 Na1 108.94(17) . 3_456 ? O8 Na2 O1 111.46(17) . . ? O8 Na2 O4 76.21(15) . 3_456 ? O8 Na2 O7 131.50(17) . 1_455 ? S1 O1 Na1 93.87(17) . 3_456 ? S1 O1 Na2 90.78(16) . . ? S1 O1 Na2 130.5(2) . 3_556 ? S1 O1 Na2A 106.6(2) . . ? S1 O1 Na2A 120.5(2) . 3_556 ? Na2 O1 Na1 99.03(16) . 3_456 ? Na2 O1 Na1 95.73(17) 3_556 3_456 ? Na2 O1 Na2 134.89(14) 3_556 . ? Na2 O1 Na2A 15.00(13) 3_556 3_556 ? Na2 O1 Na2A 121.01(18) 3_556 . ? Na2 O1 Na2A 135.15(19) . 3_556 ? Na2A O1 Na1 93.76(18) . 3_456 ? Na2A O1 Na1 108.98(18) 3_556 3_456 ? Na2A O1 Na2 16.31(11) . . ? Na2A O1 Na2A 124.86(17) . 3_556 ? S1' O1' Na2 135.2(4) . . ? S1'A O1'A Na1A 135.3(3) . 1_455 ? S1 O2 Na2 98.31(17) . . ? S1 O2 Na2A 86.46(16) . . ? Na2 O2 Na2A 11.87(12) . . ? S1' O2' Na1 141.2(4) . . ? S1'A O2'A Na1A 126.2(5) . . ? S1 O3 Na1 100.90(17) . 3_456 ? S1 O3 Na1A 115.4(2) . 3_456 ? Na1 O3 Na1A 14.58(12) 3_456 3_456 ? S1'A O3' S1' 31.24(11) . . ? Na1 O4 Na2 96.82(15) . 3_556 ? C16 O4 Na1 134.6(3) . . ? C16 O4 Na2 115.7(3) . 3_556 ? C16 O4 Na2A 120.0(3) . 3_556 ? Na2A O4 Na1 98.76(19) 3_556 . ? Na2A O4 Na2 12.61(13) 3_556 3_556 ? C16' O4' Na1 136.8(5) . 1_455 ? C19 O6 C21 117.6(4) . . ? C21C O6' C21' 11(2) . . ? C19' O6' C21C 115(2) . . ? C19' O6' C21' 117.3(9) . . ? Na1 O7 Na2 121.2(2) . 1_655 ? Na1 O7 Na1A 9.3(3) . . ? Na1A O7 Na2 119.7(2) . 1_655 ? Na2A O8 Na2 15.14(15) . . ? H1A C1 H1B 107.7 . . ? C2 C1 H1A 108.9 . . ? C2 C1 H1B 108.9 . . ? C2 C1 C10 113.4(4) . . ? C10 C1 H1A 108.9 . . ? C10 C1 H1B 108.9 . . ? H1'A C1' H1'B 107.7 . . ? C2' C1' H1'A 108.8 . . ? C2' C1' H1'B 108.8 . . ? C2' C1' C10' 113.7(5) . . ? C10' C1' H1'A 108.8 . . ? C10' C1' H1'B 108.8 . . ? O4'A C1A C1B 120.8(6) . . ? O4'A C1A C13' 126.2(6) . . ? C13' C1A C1B 104.3(5) . . ? S1'A C1B C1A 92.1(4) . . ? S1'A C1B H1BA 118.7 . . ? C1A C1B H1BA 118.7 . . ? C8' C1B S1'A 113.9(4) . . ? C8' C1B C1A 87.3(4) . . ? C8' C1B H1BA 118.7 . . ? O6' C21C H21A 110.9 . . ? O6' C21C H21B 110.9 . . ? O6' C21C C22D 104(3) . . ? H21A C21C H21B 108.9 . . ? C22D C21C H21A 110.9 . . ? C22D C21C H21B 110.9 . . ? C21C C22D H22A 109.5 . . ? C21C C22D H22B 109.5 . . ? C21C C22D H22C 109.5 . . ? H22A C22D H22B 109.5 . . ? H22A C22D H22C 109.5 . . ? H22B C22D H22C 109.5 . . ? C1 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? H2A C2 H2B 107.9 . . ? C3 C2 C1 111.7(4) . . ? C3 C2 H2A 109.3 . . ? C3 C2 H2B 109.3 . . ? C1' C2' H2'A 109.3 . . ? C1' C2' H2'B 109.3 . . ? H2'A C2' H2'B 107.9 . . ? C3' C2' C1' 111.8(6) . . ? C3' C2' H2'A 109.3 . . ? C3' C2' H2'B 109.3 . . ? C2 C3 H3A 108.8 . . ? C2 C3 H3B 108.8 . . ? C2 C3 C4 113.9(3) . . ? H3A C3 H3B 107.7 . . ? C4 C3 H3A 108.8 . . ? C4 C3 H3B 108.8 . . ? C2' C3' H3'A 108.9 . . ? C2' C3' H3'B 108.9 . . ? C2' C3' C4' 113.3(6) . . ? H3'A C3' H3'B 107.7 . . ? C4' C3' H3'A 108.9 . . ? C4' C3' H3'B 108.9 . . ? C3 C4 C5 108.1(3) . . ? C3 C4 C18 108.3(3) . . ? C18 C4 C5 109.9(3) . . ? C19 C4 C3 108.8(4) . . ? C19 C4 C5 115.9(3) . . ? C19 C4 C18 105.8(4) . . ? C3' C4' C5' 107.6(5) . . ? C3' C4' C18' 107.4(5) . . ? C18' C4' C5' 110.1(4) . . ? C19' C4' C3' 109.4(5) . . ? C19' C4' C5' 116.3(4) . . ? C19' C4' C18' 105.7(6) . . ? C4 C5 H5 104.5 . . ? C6 C5 C4 116.1(3) . . ? C6 C5 H5 104.5 . . ? C6 C5 C10 111.2(3) . . ? C10 C5 C4 114.5(3) . . ? C10 C5 H5 104.5 . . ? C4' C5' H5' 104.4 . . ? C6' C5' C4' 115.3(4) . . ? C6' C5' H5' 104.4 . . ? C6' C5' C10' 111.0(3) . . ? C10' C5' C4' 115.7(4) . . ? C10' C5' H5' 104.4 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 C7 110.8(3) . . ? H6A C6 H6B 108.1 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C5' C6' H6'A 109.9 . . ? C5' C6' H6'B 109.9 . . ? C5' C6' C7' 109.1(4) . . ? H6'A C6' H6'B 108.3 . . ? C7' C6' H6'A 109.9 . . ? C7' C6' H6'B 109.9 . . ? C6 C7 H7A 108.8 . . ? C6 C7 H7B 108.8 . . ? C6 C7 C8 113.7(3) . . ? H7A C7 H7B 107.7 . . ? C8 C7 H7A 108.8 . . ? C8 C7 H7B 108.8 . . ? C6' C7' H7'A 108.6 . . ? C6' C7' H7'B 108.6 . . ? H7'A C7' H7'B 107.6 . . ? C8' C7' C6' 114.6(4) . . ? C8' C7' H7'A 108.6 . . ? C8' C7' H7'B 108.6 . . ? C7 C8 C9 108.6(3) . . ? C7 C8 C14 110.0(3) . . ? C7 C8 C15 118.1(3) . . ? C14 C8 C9 107.6(3) . . ? C14 C8 C15 100.5(3) . . ? C15 C8 C9 111.4(3) . . ? C7' C8' C1B 121.3(4) . . ? C7' C8' C9' 109.2(3) . . ? C7' C8' C14' 109.6(4) . . ? C9' C8' C1B 99.8(4) . . ? C14' C8' C1B 108.8(4) . . ? C14' C8' C9' 107.1(3) . . ? C15' C8' C1B 25.4(3) . . ? C15' C8' C7' 114.8(4) . . ? C15' C8' C9' 123.0(4) . . ? C15' C8' C14' 90.5(4) . . ? C8 C9 H9 105.3 . . ? C10 C9 C8 116.7(3) . . ? C10 C9 H9 105.3 . . ? C11 C9 C8 109.9(3) . . ? C11 C9 H9 105.3 . . ? C11 C9 C10 113.3(3) . . ? C8' C9' H9' 104.6 . . ? C8' C9' C10' 117.2(4) . . ? C10' C9' H9' 104.6 . . ? C11' C9' C8' 109.9(4) . . ? C11' C9' H9' 104.6 . . ? C11' C9' C10' 114.4(4) . . ? C1 C10 C5 107.4(3) . . ? C1 C10 C9 106.3(3) . . ? C9 C10 C5 108.0(3) . . ? C20 C10 C1 109.5(3) . . ? C20 C10 C5 112.0(3) . . ? C20 C10 C9 113.3(3) . . ? C1' C10' C9' 106.9(4) . . ? C5' C10' C1' 108.6(5) . . ? C5' C10' C9' 107.9(3) . . ? C20' C10' C1' 108.2(5) . . ? C20' C10' C5' 111.9(4) . . ? C20' C10' C9' 113.0(4) . . ? C9 C11 H11A 109.1 . . ? C9 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C12 C11 C9 112.4(3) . . ? C12 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C9' C11' H11C 109.0 . . ? C9' C11' H11D 109.0 . . ? C9' C11' C12' 113.1(5) . . ? H11C C11' H11D 107.8 . . ? C12' C11' H11C 109.0 . . ? C12' C11' H11D 109.0 . . ? C11 C12 H12A 109.1 . . ? C11 C12 H12B 109.1 . . ? C11 C12 C13 112.5(3) . . ? H12A C12 H12B 107.8 . . ? C13 C12 H12A 109.1 . . ? C13 C12 H12B 109.1 . . ? C11' C12' H12C 108.9 . . ? C11' C12' H12D 108.9 . . ? H12C C12' H12D 107.7 . . ? C13' C12' C11' 113.4(4) . . ? C13' C12' H12C 108.9 . . ? C13' C12' H12D 108.9 . . ? C14 C13 C12 108.2(3) . . ? C14 C13 C17 115.6(3) . . ? C16 C13 C12 106.3(3) . . ? C16 C13 C14 101.6(3) . . ? C16 C13 C17 113.4(3) . . ? C17 C13 C12 111.0(4) . . ? C1A C13' C12' 124.1(6) . . ? C1A C13' C14' 94.2(5) . . ? C1A C13' C16' 33.9(4) . . ? C1A C13' C17' 100.7(5) . . ? C12' C13' C16' 90.4(5) . . ? C14' C13' C12' 108.8(4) . . ? C14' C13' C16' 104.6(4) . . ? C14' C13' C17' 117.6(6) . . ? C17' C13' C12' 111.0(4) . . ? C17' C13' C16' 120.8(5) . . ? C8 C14 H14A 110.9 . . ? C8 C14 H14B 110.9 . . ? C13 C14 C8 104.1(3) . . ? C13 C14 H14A 110.9 . . ? C13 C14 H14B 110.9 . . ? H14A C14 H14B 109.0 . . ? C8' C14' H14C 110.7 . . ? C8' C14' H14D 110.7 . . ? C13' C14' C8' 105.3(5) . . ? C13' C14' H14C 110.7 . . ? C13' C14' H14D 110.7 . . ? H14C C14' H14D 108.8 . . ? S1 C15 H15 108.5 . . ? C8 C15 S1 117.2(2) . . ? C8 C15 H15 108.5 . . ? C16 C15 S1 110.0(2) . . ? C16 C15 C8 103.8(3) . . ? C16 C15 H15 108.5 . . ? S1' C15' H15' 93.7 . . ? C8' C15' S1' 121.2(5) . . ? C8' C15' H15' 93.7 . . ? C8' C15' C16' 107.0(5) . . ? C16' C15' S1' 130.4(5) . . ? C16' C15' H15' 93.7 . . ? O4 C16 C13 126.1(4) . . ? O4 C16 C15 124.6(4) . . ? C13 C16 C15 109.2(3) . . ? O4' C16' C13' 124.6(6) . . ? O4' C16' C15' 134.4(7) . . ? C15' C16' C13' 92.1(5) . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13' C17' H17D 109.5 . . ? C13' C17' H17E 109.5 . . ? C13' C17' H17F 109.5 . . ? H17D C17' H17E 109.5 . . ? H17D C17' H17F 109.5 . . ? H17E C17' H17F 109.5 . . ? C4 C18 H18A 109.5 . . ? C4 C18 H18B 109.5 . . ? C4 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C4' C18' H18D 109.5 . . ? C4' C18' H18E 109.5 . . ? C4' C18' H18F 109.5 . . ? H18D C18' H18E 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? O5 C19 O6 122.7(5) . . ? O5 C19 C4 125.5(4) . . ? O6 C19 C4 111.8(4) . . ? O5' C19' O6' 121.7(6) . . ? O5' C19' C4' 124.6(6) . . ? O6' C19' C4' 113.6(5) . . ? C10 C20 H20A 109.5 . . ? C10 C20 H20B 109.5 . . ? C10 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C10' C20' H20D 109.5 . . ? C10' C20' H20E 109.5 . . ? C10' C20' H20F 109.5 . . ? H20D C20' H20E 109.5 . . ? H20D C20' H20F 109.5 . . ? H20E C20' H20F 109.5 . . ? O6 C21 H21C 110.0 . . ? O6 C21 H21D 110.0 . . ? H21C C21 H21D 108.4 . . ? C22 C21 O6 108.3(5) . . ? C22 C21 H21C 110.0 . . ? C22 C21 H21D 110.0 . . ? O6' C21' H21E 109.4 . . ? O6' C21' H21F 109.4 . . ? H21E C21' H21F 108.0 . . ? C22' C21' O6' 111.2(14) . . ? C22' C21' H21E 109.4 . . ? C22' C21' H21F 109.4 . . ? C21 C22 H22D 109.5 . . ? C21 C22 H22E 109.5 . . ? C21 C22 H22F 109.5 . . ? H22D C22 H22E 109.5 . . ? H22D C22 H22F 109.5 . . ? H22E C22 H22F 109.5 . . ? O1 Na2A S1 87.03(16) 3_456 . ? O1 Na2A S1 26.25(8) . . ? O1 Na2A O1 108.0(2) . 3_456 ? O1 Na2A O2 52.68(13) . . ? O1 Na2A O2 71.76(16) 3_456 . ? O2 Na2A S1 27.10(7) . . ? O4 Na2A S1 97.47(18) 3_456 . ? O4 Na2A O1 89.4(2) 3_456 . ? O4 Na2A O1 70.88(18) 3_456 3_456 ? O4 Na2A O2 111.8(2) 3_456 . ? O8 Na2A S1 158.8(2) . . ? O8 Na2A O1 137.8(3) . . ? O8 Na2A O1 113.2(2) . 3_456 ? O8 Na2A O2 152.1(3) . . ? O8 Na2A O4 95.3(2) . 3_456 ? O1'A Na1A O2'A 171.8(3) 1_655 . ? O1'A Na1A O3 78.8(2) 1_655 3_556 ? O3 Na1A O2'A 101.0(3) 3_556 . ? O7 Na1A O1'A 55.9(2) . 1_655 ? O7 Na1A O2'A 132.2(3) . . ? O7 Na1A O3 88.6(2) . 3_556 ? 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 S1 Na1 O2' S1' 21.9(8) 3_556 . . . ? S1 Na1 O4 Na2 1.96(15) 3_556 . . 3_556 ? S1 Na1 O4 C16 138.9(4) 3_556 . . . ? S1 Na1 O4 Na2A -10.62(19) 3_556 . . 3_556 ? S1 Na1 O7 Na2 -41.7(2) 3_556 . . 1_655 ? S1 Na1 O7 Na1A -125.1(19) 3_556 . . . ? S1 Na2 O1 Na1 -94.05(17) . . . 3_456 ? S1 Na2 O1 Na2 158.4(3) . . . 3_556 ? S1 Na2 O1 Na2A -166.2(6) . . . . ? S1 Na2 O1 Na2A 137.1(3) . . . 3_556 ? S1 Na2 O1' S1' -87.7(6) . . . . ? S1 Na2 O2 Na2A -3.1(8) . . . . ? S1 Na2 O8 Na2A -35.6(6) . . . . ? S1 O1 Na2A O1 38.7(2) . . . 3_456 ? S1 O1 Na2A O2 -9.92(14) . . . . ? S1 O1 Na2A O4 108.4(2) . . . 3_456 ? S1 O1 Na2A O8 -154.4(4) . . . . ? S1 O2 Na2A O1 9.63(14) . . . . ? S1 O2 Na2A O1 -121.61(18) . . . 3_456 ? S1 O2 Na2A O4 -61.8(2) . . . 3_456 ? S1 O2 Na2A O8 133.0(5) . . . . ? S1 C15 C16 O4 61.7(5) . . . . ? S1 C15 C16 C13 -120.8(3) . . . . ? S1' Na2 O1 S1 -91.66(19) . . . . ? S1' Na2 O1 Na1 174.29(17) . . . 3_456 ? S1' Na2 O1 Na2 66.77(19) . . . 3_556 ? S1' Na2 O1 Na2A 45.5(3) . . . 3_556 ? S1' Na2 O1 Na2A 102.1(6) . . . . ? S1' Na2 O2 S1 126.94(16) . . . . ? S1' Na2 O2 Na2A 123.9(8) . . . . ? S1' Na2 O8 Na2A -143.1(7) . . . . ? S1' C15' C16' O4' 25.7(14) . . . . ? S1' C15' C16' C13' -120.5(6) . . . . ? S1'A O2'A Na1A O1'A -27(3) . . . 1_655 ? S1'A O2'A Na1A O3 60.6(5) . . . 3_556 ? S1'A O2'A Na1A O7 158.8(4) . . . . ? S1'A C1B C8' C7' -36.9(6) . . . . ? S1'A C1B C8' C9' -156.6(4) . . . . ? S1'A C1B C8' C14' 91.5(5) . . . . ? S1'A C1B C8' C15' 45.4(8) . . . . ? Na1 S1 Na2 S1' 162.92(17) 3_456 . . . ? Na1 S1 Na2 Na1 -114.90(16) 3_456 . . 1_455 ? Na1 S1 Na2 O1 59.25(17) 3_456 . . . ? Na1 S1 Na2 O1 -66.76(15) 3_456 . . 3_456 ? Na1 S1 Na2 O1' -175.4(3) 3_456 . . . ? Na1 S1 Na2 O2 -136.2(2) 3_456 . . . ? Na1 S1 Na2 O4 1.76(13) 3_456 . . 3_456 ? Na1 S1 Na2 O7 -122.35(13) 3_456 . . 1_455 ? Na1 S1 Na2 O8 72.5(3) 3_456 . . . ? Na1 S1 O1 Na2 100.9(3) 3_456 . . 3_556 ? Na1 S1 O1 Na2 -99.11(16) 3_456 . . . ? Na1 S1 O1 Na2A 114.7(2) 3_456 . . 3_556 ? Na1 S1 O1 Na2A -95.1(2) 3_456 . . . ? Na1 S1 O2 Na2 52.0(2) 3_456 . . . ? Na1 S1 O2 Na2A 52.62(19) 3_456 . . . ? Na1 S1 O3 Na1A -1.7(2) 3_456 . . 3_456 ? Na1 S1 C15 C8 126.1(2) 3_456 . . . ? Na1 S1 C15 C16 -115.7(2) 3_456 . . . ? Na1 S1 Na2A O1 -79.64(15) 3_456 . . 3_456 ? Na1 S1 Na2A O1 63.8(2) 3_456 . . . ? Na1 S1 Na2A O2 -133.73(19) 3_456 . . . ? Na1 S1 Na2A O4 -9.37(17) 3_456 . . 3_456 ? Na1 S1 Na2A O8 117.2(8) 3_456 . . . ? Na1 Na2 O1 S1 94.05(17) 3_456 . . . ? Na1 Na2 O1 S1 8.2(3) 1_455 . . . ? Na1 Na2 O1 Na1 -85.9(3) 1_455 . . 3_456 ? Na1 Na2 O1 Na2 166.6(2) 1_455 . . 3_556 ? Na1 Na2 O1 Na2 -107.5(2) 3_456 . . 3_556 ? Na1 Na2 O1 Na2A -158.0(8) 1_455 . . . ? Na1 Na2 O1 Na2A -72.1(6) 3_456 . . . ? Na1 Na2 O1 Na2A -128.8(3) 3_456 . . 3_556 ? Na1 Na2 O1 Na2A 145.3(2) 1_455 . . 3_556 ? Na1 Na2 O1' S1' -107.4(13) 3_456 . . . ? Na1 Na2 O1' S1' 178.9(7) 1_455 . . . ? Na1 Na2 O2 S1 -34.40(15) 3_456 . . . ? Na1 Na2 O2 S1 -159.55(17) 1_455 . . . ? Na1 Na2 O2 Na2A -162.6(8) 1_455 . . . ? Na1 Na2 O2 Na2A -37.5(8) 3_456 . . . ? Na1 Na2 O8 Na2A 16.6(7) 3_456 . . . ? Na1 Na2 O8 Na2A 151.9(8) 1_455 . . . ? Na1 O1 Na2A S1 -95.2(2) 3_456 . . . ? Na1 O1 Na2A O1 -56.4(2) 3_456 . . 3_456 ? Na1 O1 Na2A O2 -105.10(16) 3_456 . . . ? Na1 O1 Na2A O4 13.2(2) 3_456 . . 3_456 ? Na1 O1 Na2A O8 110.4(4) 3_456 . . . ? Na1 O4 C16 C13 53.9(6) . . . . ? Na1 O4 C16 C15 -129.1(4) . . . . ? Na1 O4' C16' C13' 147.6(6) 1_455 . . . ? Na1 O4' C16' C15' 10.1(16) 1_455 . . . ? Na1 O7 Na1A O1'A 135.1(19) . . . 1_655 ? Na1 O7 Na1A O2'A -45.9(17) . . . . ? Na1 O7 Na1A O3 57.7(18) . . . 3_556 ? Na2 S1 O1 Na1 99.11(16) . . . 3_456 ? Na2 S1 O1 Na2 -160.0(3) . . . 3_556 ? Na2 S1 O1 Na2A -146.2(3) . . . 3_556 ? Na2 S1 O1 Na2A 4.01(18) . . . . ? Na2 S1 O2 Na2A 0.63(17) . . . . ? Na2 S1 O3 Na1 -49.7(2) . . . 3_456 ? Na2 S1 O3 Na1A -51.3(3) . . . 3_456 ? Na2 S1 C15 C8 -106.9(3) . . . . ? Na2 S1 C15 C16 11.4(3) . . . . ? Na2 S1 Na2A O1 -164.7(7) . . . . ? Na2 S1 Na2A O1 51.9(5) . . . 3_456 ? Na2 S1 Na2A O2 -2.2(6) . . . . ? Na2 S1 Na2A O4 122.2(7) . . . 3_456 ? Na2 S1 Na2A O8 -111.3(11) . . . . ? Na2 S1' O2' Na1 -60.7(6) . . . . ? Na2 S1' O3' S1'A -79.8(2) . . . . ? Na2 S1' C15' C8' -168.0(4) . . . . ? Na2 S1' C15' C16' -2.8(9) . . . . ? Na2 Na1 O2' S1' -29(4) 1_655 . . . ? Na2 Na1 O2' S1' 72.8(7) 3_556 . . . ? Na2 Na1 O4 Na2 59.05(14) 1_655 . . 3_556 ? Na2 Na1 O4 C16 136.9(5) 3_556 . . . ? Na2 Na1 O4 C16 -164.0(4) 1_655 . . . ? Na2 Na1 O4 Na2A -12.57(14) 3_556 . . 3_556 ? Na2 Na1 O4 Na2A 46.5(2) 1_655 . . 3_556 ? Na2 Na1 O7 Na2 -86.65(17) 3_556 . . 1_655 ? Na2 Na1 O7 Na1A -170.1(18) 3_556 . . . ? Na2 Na1 O7 Na1A -83.4(19) 1_655 . . . ? Na2 O1 Na2A S1 14.4(7) . . . . ? Na2 O1 Na2A S1 165.8(3) 3_556 . . . ? Na2 O1 Na2A O1 -155.4(3) 3_556 . . 3_456 ? Na2 O1 Na2A O1 53.2(5) . . . 3_456 ? Na2 O1 Na2A O2 155.9(2) 3_556 . . . ? Na2 O1 Na2A O2 4.5(6) . . . . ? Na2 O1 Na2A O4 122.8(7) . . . 3_456 ? Na2 O1 Na2A O4 -85.8(3) 3_556 . . 3_456 ? Na2 O1 Na2A O8 -140.0(9) . . . . ? Na2 O1 Na2A O8 11.4(5) 3_556 . . . ? Na2 O2 Na2A S1 177.0(8) . . . . ? Na2 O2 Na2A O1 -173.4(8) . . . . ? Na2 O2 Na2A O1 55.3(7) . . . 3_456 ? Na2 O2 Na2A O4 115.2(9) . . . 3_456 ? Na2 O2 Na2A O8 -50.0(7) . . . . ? Na2 O4 C16 C13 -174.9(3) 3_556 . . . ? Na2 O4 C16 C15 2.1(5) 3_556 . . . ? Na2 O7 Na1A O1'A 33.1(2) 1_655 . . 1_655 ? Na2 O7 Na1A O2'A -147.9(3) 1_655 . . . ? Na2 O7 Na1A O3 -44.3(3) 1_655 . . 3_556 ? Na2 O8 Na2A S1 102.5(11) . . . . ? Na2 O8 Na2A O1 134.4(10) . . . . ? Na2 O8 Na2A O1 -59.2(6) . . . 3_456 ? Na2 O8 Na2A O2 35.6(5) . . . . ? Na2 O8 Na2A O4 -130.6(8) . . . 3_456 ? O1 S1 Na2 S1' 103.67(19) . . . . ? O1 S1 Na2 Na1 -59.25(17) . . . 3_456 ? O1 S1 Na2 Na1 -174.16(19) . . . 1_455 ? O1 S1 Na2 O1 -126.01(16) . . . 3_456 ? O1 S1 Na2 O1' 125.4(3) . . . . ? O1 S1 Na2 O2 164.6(2) . . . . ? O1 S1 Na2 O4 -57.49(17) . . . 3_456 ? O1 S1 Na2 O7 178.40(18) . . . 1_455 ? O1 S1 Na2 O8 13.2(2) . . . . ? O1 S1 O2 Na2 -14.4(2) . . . . ? O1 S1 O2 Na2A -13.7(2) . . . . ? O1 S1 O3 Na1 17.0(2) . . . 3_456 ? O1 S1 O3 Na1A 15.4(3) . . . 3_456 ? O1 S1 C15 C8 -170.6(2) . . . . ? O1 S1 C15 C16 -52.4(3) . . . . ? O1 S1 Na2A O1 -143.4(2) . . . 3_456 ? O1 S1 Na2A O2 162.5(3) . . . . ? O1 S1 Na2A O4 -73.1(2) . . . 3_456 ? O1 S1 Na2A O8 53.4(7) . . . . ? O1 Na1 O2' S1' 42.0(9) 3_556 . . . ? O1 Na1 O4 Na2 24.98(14) 3_556 . . 3_556 ? O1 Na1 O4 C16 161.9(4) 3_556 . . . ? O1 Na1 O4 Na2A 12.41(19) 3_556 . . 3_556 ? O1 Na1 O7 Na2 -43.90(17) 3_556 . . 1_655 ? O1 Na1 O7 Na1A -127.3(19) 3_556 . . . ? O1 Na2 O1 S1 61.31(17) 3_456 . . . ? O1 Na2 O1 Na1 -32.73(19) 3_456 . . 3_456 ? O1 Na2 O1 Na2 -140.3(3) 3_456 . . 3_556 ? O1 Na2 O1 Na2A -161.5(3) 3_456 . . 3_556 ? O1 Na2 O1 Na2A -104.9(7) 3_456 . . . ? O1 Na2 O1' S1' 165.9(5) 3_456 . . . ? O1 Na2 O1' S1' -55.7(7) . . . . ? O1 Na2 O2 S1 8.89(14) . . . . ? O1 Na2 O2 S1 -111.99(19) 3_456 . . . ? O1 Na2 O2 Na2A -115.1(8) 3_456 . . . ? O1 Na2 O2 Na2A 5.8(8) . . . . ? O1 Na2 O8 Na2A -28.8(7) . . . . ? O1 Na2 O8 Na2A 100.3(8) 3_456 . . . ? O1' S1' Na2 S1 102.2(6) . . . . ? O1' S1' Na2 Na1 146.8(8) . . . 3_456 ? O1' S1' Na2 Na1 -1.0(6) . . . 1_455 ? O1' S1' Na2 O1 -16.1(6) . . . 3_456 ? O1' S1' Na2 O1 135.0(6) . . . . ? O1' S1' Na2 O2 77.2(6) . . . . ? O1' S1' Na2 O4 -114.0(7) . . . 3_456 ? O1' S1' Na2 O7 22.0(6) . . . 1_455 ? O1' S1' Na2 O8 -120.5(6) . . . . ? O1' S1' O2' Na1 -78.0(7) . . . . ? O1' S1' O3' S1'A -53.4(3) . . . . ? O1' S1' C15' C8' -177.9(5) . . . . ? O1' S1' C15' C16' -12.7(8) . . . . ? O1' Na2 O1 S1 -73.3(3) . . . . ? O1' Na2 O1 Na1 -167.4(3) . . . 3_456 ? O1' Na2 O1 Na2 85.1(3) . . . 3_556 ? O1' Na2 O1 Na2A 120.5(8) . . . . ? O1' Na2 O1 Na2A 63.8(4) . . . 3_556 ? O1' Na2 O2 S1 146.0(3) . . . . ? O1' Na2 O2 Na2A 142.9(9) . . . . ? O1' Na2 O8 Na2A -160.0(8) . . . . ? O1'A S1'A O2'A Na1A -127.0(4) . . . . ? O1'A S1'A O3' S1' 130.7(4) . . . . ? O1'A S1'A C1B C1A -78.4(4) . . . . ? O1'A S1'A C1B C8' -166.4(4) . . . . ? O2 S1 Na2 S1' -60.9(2) . . . . ? O2 S1 Na2 Na1 136.2(2) . . . 3_456 ? O2 S1 Na2 Na1 21.27(19) . . . 1_455 ? O2 S1 Na2 O1 69.4(2) . . . 3_456 ? O2 S1 Na2 O1 -164.6(2) . . . . ? O2 S1 Na2 O1' -39.2(3) . . . . ? O2 S1 Na2 O4 137.9(2) . . . 3_456 ? O2 S1 Na2 O7 13.83(18) . . . 1_455 ? O2 S1 Na2 O8 -151.4(3) . . . . ? O2 S1 O1 Na1 112.35(19) . . . 3_456 ? O2 S1 O1 Na2 -146.7(2) . . . 3_556 ? O2 S1 O1 Na2 13.2(2) . . . . ? O2 S1 O1 Na2A -132.9(2) . . . 3_556 ? O2 S1 O1 Na2A 17.3(2) . . . . ? O2 S1 O3 Na1 -109.84(19) . . . 3_456 ? O2 S1 O3 Na1A -111.5(2) . . . 3_456 ? O2 S1 C15 C8 -50.7(3) . . . . ? O2 S1 C15 C16 67.5(3) . . . . ? O2 S1 Na2A O1 54.09(19) . . . 3_456 ? O2 S1 Na2A O1 -162.5(3) . . . . ? O2 S1 Na2A O4 124.4(2) . . . 3_456 ? O2 S1 Na2A O8 -109.1(8) . . . . ? O2 Na2 O1 S1 -8.70(13) . . . . ? O2 Na2 O1 Na1 -102.74(16) . . . 3_456 ? O2 Na2 O1 Na2 149.7(2) . . . 3_556 ? O2 Na2 O1 Na2A 128.5(3) . . . 3_556 ? O2 Na2 O1 Na2A -174.9(7) . . . . ? O2 Na2 O1' S1' -105.3(6) . . . . ? O2 Na2 O8 Na2A -79.1(9) . . . . ? O2' S1' Na2 S1 -37.9(3) . . . . ? O2' S1' Na2 Na1 6.7(5) . . . 3_456 ? O2' S1' Na2 Na1 -141.1(3) . . . 1_455 ? O2' S1' Na2 O1 -156.2(3) . . . 3_456 ? O2' S1' Na2 O1 -5.1(3) . . . . ? O2' S1' Na2 O1' -140.1(7) . . . . ? O2' S1' Na2 O2 -62.9(3) . . . . ? O2' S1' Na2 O4 105.9(4) . . . 3_456 ? O2' S1' Na2 O7 -118.1(3) . . . 1_455 ? O2' S1' Na2 O8 99.4(3) . . . . ? O2' S1' O1' Na2 44.0(7) . . . . ? O2' S1' O3' S1'A 175.7(4) . . . . ? O2' S1' C15' C8' -57.2(7) . . . . ? O2' S1' C15' C16' 107.9(7) . . . . ? O2' Na1 O4 Na2 -118.2(2) . . . 3_556 ? O2' Na1 O4 C16 18.8(5) . . . . ? O2' Na1 O4 Na2A -130.8(3) . . . 3_556 ? O2' Na1 O7 Na2 179.9(5) . . . 1_655 ? O2' Na1 O7 Na1A 96(2) . . . . ? O2'A S1'A O1'A Na1A -110.4(6) . . . 1_455 ? O2'A S1'A O3' S1' 5.0(3) . . . . ? O2'A S1'A C1B C1A 39.4(5) . . . . ? O2'A S1'A C1B C8' -48.6(6) . . . . ? O3 S1 Na2 S1' -158.99(17) . . . . ? O3 S1 Na2 Na1 -76.81(19) . . . 1_455 ? O3 S1 Na2 Na1 38.09(18) . . . 3_456 ? O3 S1 Na2 O1 -28.7(2) . . . 3_456 ? O3 S1 Na2 O1 97.3(2) . . . . ? O3 S1 Na2 O1' -137.3(3) . . . . ? O3 S1 Na2 O2 -98.1(2) . . . . ? O3 S1 Na2 O4 39.9(2) . . . 3_456 ? O3 S1 Na2 O7 -84.26(18) . . . 1_455 ? O3 S1 Na2 O8 110.6(3) . . . . ? O3 S1 O1 Na1 -15.8(2) . . . 3_456 ? O3 S1 O1 Na2 -114.89(17) . . . . ? O3 S1 O1 Na2 85.1(3) . . . 3_556 ? O3 S1 O1 Na2A 98.9(2) . . . 3_556 ? O3 S1 O1 Na2A -110.9(2) . . . . ? O3 S1 O2 Na2 111.99(18) . . . . ? O3 S1 O2 Na2A 112.63(18) . . . . ? O3 S1 C15 C8 71.7(3) . . . . ? O3 S1 C15 C16 -170.0(2) . . . . ? O3 S1 Na2A O1 -51.3(2) . . . 3_456 ? O3 S1 Na2A O1 92.1(2) . . . . ? O3 S1 Na2A O2 -105.4(2) . . . . ? O3 S1 Na2A O4 19.0(3) . . . 3_456 ? O3 S1 Na2A O8 145.5(7) . . . . ? O3 Na1 O2' S1' 3.1(7) 3_556 . . . ? O3 Na1 O4 Na2 -15.0(2) 3_556 . . 3_556 ? O3 Na1 O4 C16 122.0(4) 3_556 . . . ? O3 Na1 O4 Na2A -27.5(2) 3_556 . . 3_556 ? O3 Na1 O7 Na2 -31.7(3) 3_556 . . 1_655 ? O3 Na1 O7 Na1A -115.1(19) 3_556 . . . ? O3' S1' Na2 S1 -162.0(2) . . . . ? O3' S1' Na2 Na1 94.8(2) . . . 1_455 ? O3' S1' Na2 Na1 -117.4(5) . . . 3_456 ? O3' S1' Na2 O1 -129.2(2) . . . . ? O3' S1' Na2 O1 79.7(3) . . . 3_456 ? O3' S1' Na2 O1' 95.8(6) . . . . ? O3' S1' Na2 O2 173.0(2) . . . . ? O3' S1' Na2 O4 -18.2(4) . . . 3_456 ? O3' S1' Na2 O7 117.8(2) . . . 1_455 ? O3' S1' Na2 O8 -24.7(2) . . . . ? O3' S1' O1' Na2 -91.6(6) . . . . ? O3' S1' O2' Na1 50.2(7) . . . . ? O3' S1' C15' C8' 71.5(6) . . . . ? O3' S1' C15' C16' -123.3(7) . . . . ? O3' S1'A O1'A Na1A 126.0(5) . . . 1_455 ? O3' S1'A O2'A Na1A 3.1(5) . . . . ? O3' S1'A C1B C1A 154.2(4) . . . . ? O3' S1'A C1B C8' 66.3(5) . . . . ? O4 Na1 O2' S1' 113.0(6) . . . . ? O4 Na1 O7 Na2 -134.4(2) . . . 1_655 ? O4 Na1 O7 Na1A 142.2(19) . . . . ? O4 Na2 O1 S1 119.96(17) 3_456 . . . ? O4 Na2 O1 Na1 25.92(15) 3_456 . . 3_456 ? O4 Na2 O1 Na2 -81.6(2) 3_456 . . 3_556 ? O4 Na2 O1 Na2A -46.2(6) 3_456 . . . ? O4 Na2 O1 Na2A -102.9(3) 3_456 . . 3_556 ? O4 Na2 O1' S1' 98.0(7) 3_456 . . . ? O4 Na2 O2 S1 -46.5(2) 3_456 . . . ? O4 Na2 O2 Na2A -49.6(7) 3_456 . . . ? O4 Na2 O8 Na2A 40.6(7) 3_456 . . . ? O4'A C1A C1B S1'A 58.5(8) . . . . ? O4'A C1A C1B C8' 172.4(7) . . . . ? O4'A C1A C13' C12' 90.9(10) . . . . ? O4'A C1A C13' C14' -152.9(8) . . . . ? O4'A C1A C13' C16' 97.1(11) . . . . ? O4'A C1A C13' C17' -33.7(11) . . . . ? O4' Na1 O2' S1' -146.4(6) 1_655 . . . ? O4' Na1 O4 Na2 155.7(2) 1_655 . . 3_556 ? O4' Na1 O4 C16 -67.3(5) 1_655 . . . ? O4' Na1 O4 Na2A 143.2(3) 1_655 . . 3_556 ? O4' Na1 O7 Na2 117.1(2) 1_655 . . 1_655 ? O4' Na1 O7 Na1A 33.7(18) 1_655 . . . ? O7 Na1 O2' S1' 152.4(6) . . . . ? O7 Na1 O4 Na2 84.2(2) . . . 3_556 ? O7 Na1 O4 C16 -138.9(5) . . . . ? O7 Na1 O4 Na2A 71.6(2) . . . 3_556 ? O7 Na2 O1 S1 -1.8(2) 1_455 . . . ? O7 Na2 O1 Na1 -95.82(18) 1_455 . . 3_456 ? O7 Na2 O1 Na2 156.7(2) 1_455 . . 3_556 ? O7 Na2 O1 Na2A -168.0(7) 1_455 . . . ? O7 Na2 O1 Na2A 135.4(2) 1_455 . . 3_556 ? O7 Na2 O1' S1' -155.0(7) 1_455 . . . ? O7 Na2 O2 S1 -163.9(2) 1_455 . . . ? O7 Na2 O2 Na2A -166.9(8) 1_455 . . . ? O7 Na2 O8 Na2A 164.3(9) 1_455 . . . ? O8 Na2 O1 S1 -170.94(17) . . . . ? O8 Na2 O1 Na1 95.01(19) . . . 3_456 ? O8 Na2 O1 Na2 -12.5(2) . . . 3_556 ? O8 Na2 O1 Na2A 22.9(5) . . . . ? O8 Na2 O1 Na2A -33.8(3) . . . 3_556 ? O8 Na2 O1' S1' 55.4(5) . . . . ? O8 Na2 O2 S1 67.4(6) . . . . ? O8 Na2 O2 Na2A 64.3(8) . . . . ? C1 C2 C3 C4 -54.1(6) . . . . ? C1' C2' C3' C4' -55.9(9) . . . . ? C1A C1B C8' C7' -128.0(5) . . . . ? C1A C1B C8' C9' 112.3(4) . . . . ? C1A C1B C8' C14' 0.4(5) . . . . ? C1A C1B C8' C15' -45.6(9) . . . . ? C1A C13' C14' C8' -60.7(5) . . . . ? C1A C13' C16' O4' -85.3(10) . . . . ? C1A C13' C16' C15' 65.8(7) . . . . ? C1B S1'A O1'A Na1A 4.7(6) . . . 1_455 ? C1B S1'A O2'A Na1A 119.5(4) . . . . ? C1B S1'A O3' S1' -110.1(3) . . . . ? C1B C1A C13' C12' -56.3(7) . . . . ? C1B C1A C13' C14' 59.9(6) . . . . ? C1B C1A C13' C16' -50.2(6) . . . . ? C1B C1A C13' C17' 179.0(5) . . . . ? C1B C8' C9' C10' 81.1(4) . . . . ? C1B C8' C9' C11' -51.7(5) . . . . ? C1B C8' C14' C13' 35.1(5) . . . . ? C1B C8' C15' S1' -118.9(12) . . . . ? C1B C8' C15' C16' 72.9(10) . . . . ? C21C O6' C19' O5' 13(2) . . . . ? C21C O6' C19' C4' -171(2) . . . . ? C21C O6' C21' C22' 101(17) . . . . ? C2 C1 C10 C5 -54.7(5) . . . . ? C2 C1 C10 C9 -170.1(4) . . . . ? C2 C1 C10 C20 67.1(5) . . . . ? C2 C3 C4 C5 52.9(5) . . . . ? C2 C3 C4 C18 171.8(4) . . . . ? C2 C3 C4 C19 -73.7(5) . . . . ? C2' C1' C10' C5' -50.7(7) . . . . ? C2' C1' C10' C9' -167.0(6) . . . . ? C2' C1' C10' C20' 71.0(7) . . . . ? C2' C3' C4' C5' 54.8(7) . . . . ? C2' C3' C4' C18' 173.3(6) . . . . ? C2' C3' C4' C19' -72.4(7) . . . . ? C3 C4 C5 C6 173.1(3) . . . . ? C3 C4 C5 C10 -55.3(4) . . . . ? C3 C4 C19 O5 -10.5(6) . . . . ? C3 C4 C19 O6 171.7(4) . . . . ? C3' C4' C5' C6' 173.2(5) . . . . ? C3' C4' C5' C10' -54.8(6) . . . . ? C3' C4' C19' O5' -6.2(9) . . . . ? C3' C4' C19' O6' 177.1(5) . . . . ? C4 C5 C6 C7 -166.5(3) . . . . ? C4 C5 C10 C1 56.0(4) . . . . ? C4 C5 C10 C9 170.4(3) . . . . ? C4 C5 C10 C20 -64.3(4) . . . . ? C4' C5' C6' C7' -164.1(4) . . . . ? C4' C5' C10' C1' 53.0(5) . . . . ? C4' C5' C10' C9' 168.7(4) . . . . ? C4' C5' C10' C20' -66.4(6) . . . . ? C5 C4 C19 O5 -132.4(5) . . . . ? C5 C4 C19 O6 49.8(5) . . . . ? C5 C6 C7 C8 -58.5(4) . . . . ? C5' C4' C19' O5' -128.4(6) . . . . ? C5' C4' C19' O6' 54.9(7) . . . . ? C5' C6' C7' C8' -58.3(5) . . . . ? C6 C5 C10 C1 -170.0(3) . . . . ? C6 C5 C10 C9 -55.7(4) . . . . ? C6 C5 C10 C20 69.7(4) . . . . ? C6 C7 C8 C9 50.8(4) . . . . ? C6 C7 C8 C14 168.4(3) . . . . ? C6 C7 C8 C15 -77.2(4) . . . . ? C6' C5' C10' C1' -173.1(4) . . . . ? C6' C5' C10' C9' -57.4(5) . . . . ? C6' C5' C10' C20' 67.5(6) . . . . ? C6' C7' C8' C1B -65.5(6) . . . . ? C6' C7' C8' C9' 49.5(5) . . . . ? C6' C7' C8' C14' 166.5(3) . . . . ? C6' C7' C8' C15' -93.4(5) . . . . ? C7 C8 C9 C10 -49.4(4) . . . . ? C7 C8 C9 C11 179.8(3) . . . . ? C7 C8 C14 C13 170.4(3) . . . . ? C7 C8 C15 S1 -28.1(4) . . . . ? C7 C8 C15 C16 -149.6(3) . . . . ? C7' C8' C9' C10' -47.0(5) . . . . ? C7' C8' C9' C11' -179.9(4) . . . . ? C7' C8' C14' C13' 169.8(3) . . . . ? C7' C8' C15' S1' -7.8(7) . . . . ? C7' C8' C15' C16' -176.1(5) . . . . ? C8 C9 C10 C1 167.1(3) . . . . ? C8 C9 C10 C5 52.0(4) . . . . ? C8 C9 C10 C20 -72.6(4) . . . . ? C8 C9 C11 C12 -48.0(5) . . . . ? C8 C15 C16 O4 -172.1(4) . . . . ? C8 C15 C16 C13 5.3(4) . . . . ? C8' C9' C10' C1' 168.2(4) . . . . ? C8' C9' C10' C5' 51.4(5) . . . . ? C8' C9' C10' C20' -72.9(5) . . . . ? C8' C9' C11' C12' -47.7(5) . . . . ? C8' C15' C16' O4' -167.5(9) . . . . ? C8' C15' C16' C13' 46.3(6) . . . . ? C9 C8 C14 C13 -71.4(3) . . . . ? C9 C8 C15 S1 -154.8(2) . . . . ? C9 C8 C15 C16 83.7(3) . . . . ? C9 C11 C12 C13 47.4(5) . . . . ? C9' C8' C14' C13' -71.9(4) . . . . ? C9' C8' C15' S1' -145.0(4) . . . . ? C9' C8' C15' C16' 46.7(7) . . . . ? C9' C11' C12' C13' 44.5(6) . . . . ? C10 C1 C2 C3 55.0(5) . . . . ? C10 C5 C6 C7 60.3(4) . . . . ? C10 C9 C11 C12 179.4(3) . . . . ? C10' C1' C2' C3' 53.6(9) . . . . ? C10' C5' C6' C7' 61.8(5) . . . . ? C10' C9' C11' C12' 178.1(4) . . . . ? C11 C9 C10 C1 -63.7(4) . . . . ? C11 C9 C10 C5 -178.8(3) . . . . ? C11 C9 C10 C20 56.6(4) . . . . ? C11 C12 C13 C14 -58.9(5) . . . . ? C11 C12 C13 C16 49.6(4) . . . . ? C11 C12 C13 C17 173.3(4) . . . . ? C11' C9' C10' C1' -61.0(5) . . . . ? C11' C9' C10' C5' -177.8(4) . . . . ? C11' C9' C10' C20' 57.9(5) . . . . ? C11' C12' C13' C1A 54.2(7) . . . . ? C11' C12' C13' C14' -54.7(6) . . . . ? C11' C12' C13' C16' 50.8(5) . . . . ? C11' C12' C13' C17' 174.3(5) . . . . ? C12 C13 C14 C8 69.7(4) . . . . ? C12 C13 C16 O4 86.5(5) . . . . ? C12 C13 C16 C15 -90.8(3) . . . . ? C12' C13' C14' C8' 67.6(5) . . . . ? C12' C13' C16' O4' 89.6(8) . . . . ? C12' C13' C16' C15' -119.2(5) . . . . ? C13' C1A C1B S1'A -152.0(5) . . . . ? C13' C1A C1B C8' -38.1(6) . . . . ? C14 C8 C9 C10 -168.4(3) . . . . ? C14 C8 C9 C11 60.8(4) . . . . ? C14 C8 C15 S1 91.4(3) . . . . ? C14 C8 C15 C16 -30.1(3) . . . . ? C14 C13 C16 O4 -160.4(4) . . . . ? C14 C13 C16 C15 22.2(4) . . . . ? C14' C8' C9' C10' -165.7(4) . . . . ? C14' C8' C9' C11' 61.5(4) . . . . ? C14' C8' C15' S1' 104.1(5) . . . . ? C14' C8' C15' C16' -64.1(6) . . . . ? C14' C13' C16' O4' -160.7(7) . . . . ? C14' C13' C16' C15' -9.6(5) . . . . ? C15 S1 Na2 S1' 19.5(2) . . . . ? C15 S1 Na2 Na1 -143.47(18) . . . 3_456 ? C15 S1 Na2 Na1 101.63(19) . . . 1_455 ? C15 S1 Na2 O1 -84.2(2) . . . . ? C15 S1 Na2 O1 149.77(17) . . . 3_456 ? C15 S1 Na2 O1' 41.2(3) . . . . ? C15 S1 Na2 O2 80.4(2) . . . . ? C15 S1 Na2 O4 -141.71(18) . . . 3_456 ? C15 S1 Na2 O7 94.18(18) . . . 1_455 ? C15 S1 Na2 O8 -71.0(3) . . . . ? C15 S1 O1 Na1 -130.04(16) . . . 3_456 ? C15 S1 O1 Na2 -29.1(3) . . . 3_556 ? C15 S1 O1 Na2 130.85(15) . . . . ? C15 S1 O1 Na2A -15.3(2) . . . 3_556 ? C15 S1 O1 Na2A 134.86(19) . . . . ? C15 S1 O2 Na2 -130.73(16) . . . . ? C15 S1 O2 Na2A -130.10(16) . . . . ? C15 S1 O3 Na1 131.51(17) . . . 3_456 ? C15 S1 O3 Na1A 129.9(2) . . . 3_456 ? C15 S1 Na2A O1 147.30(17) . . . 3_456 ? C15 S1 Na2A O1 -69.3(3) . . . . ? C15 S1 Na2A O2 93.2(2) . . . . ? C15 S1 Na2A O4 -142.4(2) . . . 3_456 ? C15 S1 Na2A O8 -15.9(8) . . . . ? C15 C8 C9 C10 82.3(4) . . . . ? C15 C8 C9 C11 -48.5(4) . . . . ? C15 C8 C14 C13 45.2(4) . . . . ? C15' S1' Na2 S1 79.3(4) . . . . ? C15' S1' Na2 Na1 -23.9(3) . . . 1_455 ? C15' S1' Na2 Na1 123.9(5) . . . 3_456 ? C15' S1' Na2 O1 112.1(4) . . . . ? C15' S1' Na2 O1 -39.0(4) . . . 3_456 ? C15' S1' Na2 O1' -22.9(7) . . . . ? C15' S1' Na2 O2 54.3(4) . . . . ? C15' S1' Na2 O4 -136.9(4) . . . 3_456 ? C15' S1' Na2 O7 -0.9(4) . . . 1_455 ? C15' S1' Na2 O8 -143.4(3) . . . . ? C15' S1' O1' Na2 161.6(5) . . . . ? C15' S1' O2' Na1 166.5(6) . . . . ? C15' S1' O3' S1'A 55.8(3) . . . . ? C15' C8' C9' C10' 92.2(6) . . . . ? C15' C8' C9' C11' -40.6(6) . . . . ? C15' C8' C14' C13' 53.1(4) . . . . ? C16 C13 C14 C8 -41.9(4) . . . . ? C16' C13' C14' C8' -27.9(5) . . . . ? C17 C13 C14 C8 -165.1(4) . . . . ? C17 C13 C16 O4 -35.7(6) . . . . ? C17 C13 C16 C15 146.9(4) . . . . ? C17' C13' C14' C8' -165.1(4) . . . . ? C17' C13' C16' O4' -25.3(10) . . . . ? C17' C13' C16' C15' 125.9(6) . . . . ? C18 C4 C5 C6 55.1(4) . . . . ? C18 C4 C5 C10 -173.2(3) . . . . ? C18 C4 C19 O5 105.7(5) . . . . ? C18 C4 C19 O6 -72.2(4) . . . . ? C18' C4' C5' C6' 56.5(6) . . . . ? C18' C4' C5' C10' -171.6(5) . . . . ? C18' C4' C19' O5' 109.1(7) . . . . ? C18' C4' C19' O6' -67.6(6) . . . . ? C19 O6 C21 C22 164.7(5) . . . . ? C19 C4 C5 C6 -64.6(5) . . . . ? C19 C4 C5 C10 67.0(5) . . . . ? C19' O6' C21C C22D -115(3) . . . . ? C19' O6' C21' C22' -176.8(17) . . . . ? C19' C4' C5' C6' -63.7(6) . . . . ? C19' C4' C5' C10' 68.2(6) . . . . ? C21 O6 C19 O5 8.1(7) . . . . ? C21 O6 C19 C4 -173.9(4) . . . . ? C21' O6' C21C C22D -11(13) . . . . ? C21' O6' C19' O5' 0.5(14) . . . . ? C21' O6' C19' C4' 177.3(12) . . . . ? Na2A S1 Na2 S1' 116.6(6) . . . . ? Na2A S1 Na2 Na1 -46.3(6) . . . 3_456 ? Na2A S1 Na2 Na1 -161.3(7) . . . 1_455 ? Na2A S1 Na2 O1 -113.1(6) . . . 3_456 ? Na2A S1 Na2 O1 12.9(6) . . . . ? Na2A S1 Na2 O1' 138.3(7) . . . . ? Na2A S1 Na2 O2 177.5(7) . . . . ? Na2A S1 Na2 O4 -44.6(6) . . . 3_456 ? Na2A S1 Na2 O7 -168.7(7) . . . 1_455 ? Na2A S1 Na2 O8 26.1(5) . . . . ? Na2A S1 O1 Na1 95.1(2) . . . 3_456 ? Na2A S1 O1 Na2 -4.01(18) . . . . ? Na2A S1 O1 Na2 -164.0(3) . . . 3_556 ? Na2A S1 O1 Na2A -150.2(2) . . . 3_556 ? Na2A S1 O2 Na2 -0.63(16) . . . . ? Na2A S1 O3 Na1 -34.5(2) . . . 3_456 ? Na2A S1 O3 Na1A -36.2(3) . . . 3_456 ? Na2A S1 C15 C8 -125.1(3) . . . . ? Na2A S1 C15 C16 -6.9(3) . . . . ? Na2A O1 Na2A S1 148.5(3) 3_556 . . . ? Na2A O1 Na2A O1 -172.7(3) 3_556 . . 3_456 ? Na2A O1 Na2A O2 138.6(2) 3_556 . . . ? Na2A O1 Na2A O4 -103.1(2) 3_556 . . 3_456 ? Na2A O1 Na2A O8 -5.9(4) 3_556 . . . ? Na2A O4 C16 C13 -161.5(3) 3_556 . . . ? Na2A O4 C16 C15 15.5(6) 3_556 . . . ?