# Supplementary Material (ESI) for Green Chemistry # This journal is © The Royal Society of Chemistry 2007 data_global _journal_name_full 'Green Chemistry' _journal_coden_cambridge 1048 _publ_section_title ;Efficient and controlled polymerization of lactide under mild conditions with a sodium-based catalyst ; _publ_contact_author_name 'Prof. Stephen Miller' _publ_contact_author_email SAMILLER@MAIL.CHEM.TAMU.EDU loop_ _publ_author_name 'Stephen Miller' 'Hsuan-Ying Chen.' 'Chu-Chieh Lin.' 'Joseph Reibenspies' ; Jubo Zhang ; data_sm114 _database_code_depnum_ccdc_archive 'CCDC 615697' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79 H122 Na2 O7' _chemical_formula_weight 1229.75 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' 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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.035(5) _cell_length_b 19.797(5) _cell_length_c 24.936(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 104.979(5) _cell_angle_gamma 90.000(5) _cell_volume 7647(3) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 7771 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.29 _exptl_crystal_description bloc _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.068 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2696 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9632 _exptl_absorpt_correction_T_max 0.9851 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 69791 _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_av_sigmaI/netI 0.0172 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13244 _reflns_number_gt 9959 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1073P)^2^+2.0137P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13244 _refine_ls_number_parameters 821 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0631 _refine_ls_wR_factor_ref 0.1963 _refine_ls_wR_factor_gt 0.1693 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.006 _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 Na1 Na 0.81269(6) 0.19584(4) 0.68850(4) 0.0640(3) Uani 1 1 d . . . Na2 Na 0.92149(5) 0.09460(4) 0.59927(4) 0.0601(2) Uani 1 1 d . . . O1A O 0.78330(8) 0.08324(7) 0.69570(6) 0.0492(3) Uani 1 1 d . . . H1O1 H 0.8072(18) 0.0561(15) 0.6689(12) 0.082(8) Uiso 1 1 d . . . O2A O 0.85153(8) 0.01729(7) 0.63607(6) 0.0469(3) Uani 1 1 d . . . C1A C 0.64144(12) 0.05288(9) 0.64126(8) 0.0409(4) Uani 1 1 d . . . C2A C 0.69899(12) 0.06942(9) 0.69252(8) 0.0432(4) Uani 1 1 d . . . C3A C 0.66963(13) 0.07300(10) 0.74122(8) 0.0490(5) Uani 1 1 d . . . C4A C 0.58161(14) 0.06459(10) 0.73553(9) 0.0513(5) Uani 1 1 d . . . H4AA H 0.5607 0.0694 0.7677 0.062 Uiso 1 1 calc R . . C5A C 0.52266(13) 0.04963(10) 0.68559(9) 0.0478(5) Uani 1 1 d . . . C6A C 0.55462(12) 0.04316(9) 0.63905(8) 0.0441(4) Uani 1 1 d . . . H6AA H 0.5158 0.0317 0.6045 0.053 Uiso 1 1 calc R . . C7A C 0.73248(15) 0.08256(13) 0.79891(9) 0.0612(6) Uani 1 1 d . . . C8A C 0.7940(2) 0.02210(17) 0.81157(12) 0.0901(9) Uani 1 1 d . . . H8AA H 0.8256 0.0185 0.7829 0.135 Uiso 1 1 calc R . . H8AB H 0.7608 -0.0193 0.8121 0.135 Uiso 1 1 calc R . . H8AC H 0.8351 0.0285 0.8479 0.135 Uiso 1 1 calc R . . C9A C 0.78550(19) 0.14784(16) 0.80286(11) 0.0792(8) Uani 1 1 d . . . H9AA H 0.8178 0.1474 0.7744 0.119 Uiso 1 1 calc R . . H9AB H 0.8260 0.1509 0.8397 0.119 Uiso 1 1 calc R . . H9AC H 0.7466 0.1869 0.7970 0.119 Uiso 1 1 calc R . . C10A C 0.6847(2) 0.08665(18) 0.84469(11) 0.0858(9) Uani 1 1 d . . . H10A H 0.7266 0.0926 0.8807 0.129 Uiso 1 1 calc R . . H10B H 0.6522 0.0448 0.8451 0.129 Uiso 1 1 calc R . . H10C H 0.6448 0.1251 0.8375 0.129 Uiso 1 1 calc R . . C11A C 0.42607(14) 0.04454(12) 0.68261(10) 0.0574(5) Uani 1 1 d . . . C12A C 0.39144(17) 0.11647(14) 0.68629(13) 0.0779(7) Uani 1 1 d . . . H12A H 0.4237 0.1377 0.7210 0.117 Uiso 1 1 calc R . . H12B H 0.3301 0.1143 0.6856 0.117 Uiso 1 1 calc R . . H12C H 0.3985 0.1432 0.6547 0.117 Uiso 1 1 calc R . . C13A C 0.40963(17) 0.00278(16) 0.73032(12) 0.0795(8) Uani 1 1 d . . . H13A H 0.4309 -0.0433 0.7284 0.119 Uiso 1 1 calc R . . H13B H 0.3475 0.0015 0.7274 0.119 Uiso 1 1 calc R . . H13C H 0.4399 0.0233 0.7658 0.119 Uiso 1 1 calc R . . C14A C 0.37505(15) 0.01247(15) 0.62848(12) 0.0725(7) Uani 1 1 d . . . H14A H 0.3960 -0.0336 0.6258 0.109 Uiso 1 1 calc R . . H14B H 0.3826 0.0393 0.5970 0.109 Uiso 1 1 calc R . . H14C H 0.3137 0.0111 0.6278 0.109 Uiso 1 1 calc R . . C15A C 0.67471(12) 0.04527(9) 0.58907(8) 0.0414(4) Uani 1 1 d . . . H15A H 0.7229 0.0784 0.5927 0.050 Uiso 1 1 calc R . . C16A C 0.60652(13) 0.06311(11) 0.53552(8) 0.0510(5) Uani 1 1 d . . . H16A H 0.6312 0.0575 0.5037 0.077 Uiso 1 1 calc R . . H16B H 0.5882 0.1101 0.5373 0.077 Uiso 1 1 calc R . . H16C H 0.5566 0.0331 0.5313 0.077 Uiso 1 1 calc R . . C17A C 0.71355(12) -0.02490(9) 0.58710(7) 0.0404(4) Uani 1 1 d . . . C18A C 0.80176(12) -0.03583(9) 0.61406(7) 0.0420(4) Uani 1 1 d . . . C19A C 0.83502(13) -0.10182(10) 0.61804(8) 0.0481(5) Uani 1 1 d . . . C20A C 0.78147(13) -0.15394(10) 0.59120(8) 0.0490(5) Uani 1 1 d . . . H20A H 0.8044 -0.1984 0.5934 0.059 Uiso 1 1 calc R . . C21A C 0.69605(12) -0.14376(10) 0.56141(8) 0.0456(4) Uani 1 1 d . . . C22A C 0.66374(12) -0.07856(10) 0.56108(8) 0.0435(4) Uani 1 1 d . . . H22A H 0.6051 -0.0705 0.5422 0.052 Uiso 1 1 calc R . . C23A C 0.92745(14) -0.11675(12) 0.65336(10) 0.0606(6) Uani 1 1 d . . . C24A C 0.93657(17) -0.09260(15) 0.71323(11) 0.0733(7) Uani 1 1 d . . . H24A H 0.9951 -0.1023 0.7358 0.110 Uiso 1 1 calc R . . H24B H 0.8945 -0.1162 0.7288 0.110 Uiso 1 1 calc R . . H24C H 0.9260 -0.0438 0.7132 0.110 Uiso 1 1 calc R . . C25A C 0.99452(15) -0.08140(15) 0.62912(12) 0.0753(7) Uani 1 1 d . . . H25A H 0.9884 -0.0971 0.5910 0.113 Uiso 1 1 calc R . . H25B H 1.0526 -0.0921 0.6518 0.113 Uiso 1 1 calc R . . H25C H 0.9854 -0.0324 0.6290 0.113 Uiso 1 1 calc R . . C26A C 0.9477(2) -0.19261(14) 0.65554(16) 0.0977(11) Uani 1 1 d . . . H26A H 0.9426 -0.2094 0.6178 0.147 Uiso 1 1 calc R . . H26B H 0.9069 -0.2167 0.6719 0.147 Uiso 1 1 calc R . . H26C H 1.0067 -0.2002 0.6783 0.147 Uiso 1 1 calc R . . C27A C 0.63905(14) -0.20071(10) 0.52977(9) 0.0532(5) Uani 1 1 d . . . C28A C 0.61037(16) -0.18212(13) 0.46812(10) 0.0653(6) Uani 1 1 d . . . H28A H 0.6613 -0.1770 0.4536 0.098 Uiso 1 1 calc R . . H28B H 0.5781 -0.1395 0.4637 0.098 Uiso 1 1 calc R . . H28C H 0.5733 -0.2180 0.4476 0.098 Uiso 1 1 calc R . . C29A C 0.68632(18) -0.26823(12) 0.53502(12) 0.0746(7) Uani 1 1 d . . . H29A H 0.7378 -0.2636 0.5211 0.112 Uiso 1 1 calc R . . H29B H 0.6480 -0.3025 0.5133 0.112 Uiso 1 1 calc R . . H29C H 0.7035 -0.2819 0.5741 0.112 Uiso 1 1 calc R . . C30A C 0.55859(18) -0.20908(15) 0.55146(12) 0.0753(7) Uani 1 1 d . . . H30A H 0.5760 -0.2212 0.5909 0.113 Uiso 1 1 calc R . . H30B H 0.5220 -0.2449 0.5305 0.113 Uiso 1 1 calc R . . H30C H 0.5263 -0.1665 0.5468 0.113 Uiso 1 1 calc R . . O1B O 0.83404(10) 0.20101(7) 0.56453(7) 0.0568(4) Uani 1 1 d . . . O2B O 0.93536(9) 0.18753(7) 0.65909(6) 0.0543(4) Uani 1 1 d . . . H2O2 H 0.874(2) 0.2064(17) 0.6052(16) 0.108(11) Uiso 1 1 d . . . C1B C 0.90270(13) 0.30553(10) 0.55274(9) 0.0479(4) Uani 1 1 d . . . C2B C 0.85695(13) 0.24708(10) 0.52993(9) 0.0494(5) Uani 1 1 d . . . C3B C 0.83502(13) 0.23590(10) 0.47218(9) 0.0512(5) Uani 1 1 d . . . C4B C 0.86750(14) 0.28109(11) 0.43959(9) 0.0537(5) Uani 1 1 d . . . H4BA H 0.8543 0.2735 0.4007 0.064 Uiso 1 1 calc R . . C5B C 0.91809(14) 0.33654(10) 0.46129(9) 0.0532(5) Uani 1 1 d . . . C6B C 0.93308(13) 0.34843(10) 0.51797(9) 0.0520(5) Uani 1 1 d . . . H6BA H 0.9652 0.3873 0.5334 0.062 Uiso 1 1 calc R . . C7B C 0.77510(15) 0.17755(11) 0.44485(10) 0.0590(5) Uani 1 1 d . . . C8B C 0.80793(17) 0.10884(12) 0.46956(12) 0.0734(7) Uani 1 1 d . . . H8BA H 0.8138 0.1094 0.5097 0.110 Uiso 1 1 calc R . . H8BB H 0.8642 0.0995 0.4626 0.110 Uiso 1 1 calc R . . H8BC H 0.7668 0.0736 0.4523 0.110 Uiso 1 1 calc R . . C9B C 0.68529(16) 0.19044(14) 0.45384(13) 0.0751(7) Uani 1 1 d . . . H9BA H 0.6897 0.1931 0.4937 0.113 Uiso 1 1 calc R . . H9BB H 0.6465 0.1534 0.4375 0.113 Uiso 1 1 calc R . . H9BC H 0.6624 0.2331 0.4360 0.113 Uiso 1 1 calc R . . C10B C 0.7664(2) 0.17345(15) 0.38234(11) 0.0828(8) Uani 1 1 d . . . H10D H 0.7456 0.2168 0.3650 0.124 Uiso 1 1 calc R . . H10E H 0.7254 0.1377 0.3661 0.124 Uiso 1 1 calc R . . H10F H 0.8229 0.1632 0.3759 0.124 Uiso 1 1 calc R . . C11B C 0.95598(17) 0.38458(12) 0.42537(10) 0.0650(6) Uani 1 1 d . . . C12B C 0.9384(2) 0.36122(15) 0.36516(11) 0.0790(7) Uani 1 1 d . . . H12D H 0.9637 0.3164 0.3639 0.118 Uiso 1 1 calc R . . H12E H 0.9642 0.3933 0.3442 0.118 Uiso 1 1 calc R . . H12F H 0.8759 0.3590 0.3488 0.118 Uiso 1 1 calc R . . C13B C 0.9170(3) 0.45499(15) 0.42666(16) 0.1041(11) Uani 1 1 d . . . H13D H 0.9279 0.4704 0.4652 0.156 Uiso 1 1 calc R . . H13E H 0.8546 0.4531 0.4100 0.156 Uiso 1 1 calc R . . H13F H 0.9434 0.4866 0.4056 0.156 Uiso 1 1 calc R . . C14B C 1.0539(2) 0.3880(2) 0.44899(13) 0.0981(10) Uani 1 1 d . . . H14D H 1.0786 0.3428 0.4483 0.147 Uiso 1 1 calc R . . H14E H 1.0672 0.4044 0.4873 0.147 Uiso 1 1 calc R . . H14F H 1.0786 0.4189 0.4265 0.147 Uiso 1 1 calc R . . C15B C 0.92075(13) 0.32002(10) 0.61463(9) 0.0504(5) Uani 1 1 d . . . H15B H 0.8748 0.2960 0.6278 0.061 Uiso 1 1 calc R . . C16B C 0.91232(18) 0.39538(11) 0.62749(11) 0.0651(6) Uani 1 1 d . . . H16D H 0.8566 0.4124 0.6054 0.098 Uiso 1 1 calc R . . H16E H 0.9591 0.4207 0.6182 0.098 Uiso 1 1 calc R . . H16F H 0.9158 0.4009 0.6671 0.098 Uiso 1 1 calc R . . C17B C 1.00656(13) 0.28989(10) 0.64710(8) 0.0491(5) Uani 1 1 d . . . C18B C 1.00825(13) 0.22486(10) 0.67105(9) 0.0496(5) Uani 1 1 d . A . C19B C 1.08709(14) 0.20153(11) 0.70603(9) 0.0541(5) Uani 1 1 d . . . C20B C 1.16133(14) 0.23958(12) 0.70895(9) 0.0588(5) Uani 1 1 d . A . H20B H 1.2147 0.2227 0.7310 0.071 Uiso 1 1 calc R . . C21B C 1.16210(14) 0.30035(12) 0.68165(10) 0.0596(6) Uani 1 1 d . . . C22B C 1.08291(15) 0.32519(11) 0.65220(9) 0.0563(5) Uani 1 1 d . A . H22B H 1.0807 0.3681 0.6348 0.068 Uiso 1 1 calc R . . C23B C 1.09482(15) 0.13597(13) 0.74072(11) 0.0677(6) Uani 0.570(16) 1 d P A -1 C24B C 1.0714(9) 0.0744(4) 0.7077(4) 0.103(4) Uani 0.570(16) 1 d P A -1 H24G H 1.0776 0.0353 0.7325 0.155 Uiso 0.570(16) 1 calc PR A -1 H24H H 1.1095 0.0690 0.6829 0.155 Uiso 0.570(16) 1 calc PR A -1 H24I H 1.0114 0.0777 0.6855 0.155 Uiso 0.570(16) 1 calc PR A -1 C25B C 1.0375(7) 0.1450(7) 0.7823(5) 0.113(4) Uani 0.570(16) 1 d P A -1 H25D H 0.9771 0.1512 0.7616 0.170 Uiso 0.570(16) 1 calc PR A -1 H25E H 1.0570 0.1846 0.8057 0.170 Uiso 0.570(16) 1 calc PR A -1 H25F H 1.0423 0.1047 0.8058 0.170 Uiso 0.570(16) 1 calc PR A -1 C26B C 1.1868(8) 0.1280(6) 0.7795(5) 0.075(2) Uani 0.570(16) 1 d P A -1 H26D H 1.2282 0.1218 0.7570 0.113 Uiso 0.570(16) 1 calc PR A -1 H26E H 1.1884 0.0886 0.8035 0.113 Uiso 0.570(16) 1 calc PR A -1 H26F H 1.2019 0.1686 0.8024 0.113 Uiso 0.570(16) 1 calc PR A -1 C23C C 1.09482(15) 0.13597(13) 0.74072(11) 0.0677(6) Uani 0.430(16) 1 d P A -2 C24C C 1.1174(11) 0.0765(6) 0.7016(6) 0.110(4) Uani 0.430(16) 1 d P A -2 H24D H 1.0724 0.0747 0.6665 0.165 Uiso 0.430(16) 1 calc PR A -2 H24E H 1.1202 0.0330 0.7207 0.165 Uiso 0.430(16) 1 calc PR A -2 H24F H 1.1732 0.0860 0.6940 0.165 Uiso 0.430(16) 1 calc PR A -2 C25C C 1.0113(5) 0.1128(5) 0.7539(5) 0.072(3) Uani 0.430(16) 1 d P A -2 H25G H 0.9648 0.1110 0.7196 0.108 Uiso 0.430(16) 1 calc PR A -2 H25H H 0.9958 0.1448 0.7798 0.108 Uiso 0.430(16) 1 calc PR A -2 H25I H 1.0198 0.0679 0.7709 0.108 Uiso 0.430(16) 1 calc PR A -2 C26C C 1.1639(13) 0.1376(12) 0.7938(8) 0.126(7) Uani 0.430(16) 1 d P A -2 H26G H 1.1646 0.0946 0.8134 0.189 Uiso 0.430(16) 1 calc PR A -2 H26H H 1.1526 0.1746 0.8171 0.189 Uiso 0.430(16) 1 calc PR A -2 H26I H 1.2200 0.1447 0.7859 0.189 Uiso 0.430(16) 1 calc PR A -2 C27B C 1.24667(16) 0.33806(14) 0.68356(11) 0.0724(7) Uani 0.416(9) 1 d P A -1 C28B C 1.2996(7) 0.3040(5) 0.6590(7) 0.120(6) Uani 0.416(9) 1 d P A -1 H28D H 1.3089 0.2583 0.6744 0.180 Uiso 0.416(9) 1 calc PR A -1 H28E H 1.3550 0.3277 0.6657 0.180 Uiso 0.416(9) 1 calc PR A -1 H28F H 1.2732 0.3014 0.6189 0.180 Uiso 0.416(9) 1 calc PR A -1 C29B C 1.2255(5) 0.4140(3) 0.6576(5) 0.079(3) Uani 0.416(9) 1 d P A -1 H29D H 1.1900 0.4107 0.6193 0.119 Uiso 0.416(9) 1 calc PR A -1 H29E H 1.2796 0.4373 0.6581 0.119 Uiso 0.416(9) 1 calc PR A -1 H29F H 1.1942 0.4395 0.6799 0.119 Uiso 0.416(9) 1 calc PR A -1 C30B C 1.2858(6) 0.3588(5) 0.7460(3) 0.099(4) Uani 0.416(9) 1 d P A -1 H30D H 1.3042 0.3181 0.7684 0.149 Uiso 0.416(9) 1 calc PR A -1 H30E H 1.2420 0.3826 0.7598 0.149 Uiso 0.416(9) 1 calc PR A -1 H30F H 1.3357 0.3884 0.7487 0.149 Uiso 0.416(9) 1 calc PR A -1 C27C C 1.24667(16) 0.33806(14) 0.68356(11) 0.0724(7) Uani 0.584(9) 1 d P A -2 C28C C 1.2595(6) 0.3368(8) 0.6254(3) 0.152(5) Uani 0.584(9) 1 d P A -2 H28G H 1.2118 0.3608 0.6001 0.228 Uiso 0.584(9) 1 calc PR A -2 H28H H 1.2608 0.2899 0.6131 0.228 Uiso 0.584(9) 1 calc PR A -2 H28I H 1.3142 0.3590 0.6255 0.228 Uiso 0.584(9) 1 calc PR A -2 C29C C 1.2488(4) 0.4035(3) 0.7087(5) 0.115(4) Uani 0.584(9) 1 d P A -2 H29G H 1.1993 0.4302 0.6882 0.172 Uiso 0.584(9) 1 calc PR A -2 H29H H 1.3024 0.4267 0.7077 0.172 Uiso 0.584(9) 1 calc PR A -2 H29I H 1.2463 0.3984 0.7473 0.172 Uiso 0.584(9) 1 calc PR A -2 C30C C 1.3287(3) 0.2986(3) 0.7213(4) 0.103(3) Uani 0.584(9) 1 d P A -2 H30G H 1.3318 0.2533 0.7061 0.154 Uiso 0.584(9) 1 calc PR A -2 H30H H 1.3227 0.2949 0.7593 0.154 Uiso 0.584(9) 1 calc PR A -2 H30I H 1.3815 0.3236 0.7215 0.154 Uiso 0.584(9) 1 calc PR A -2 O1TA O 0.68128(13) 0.24485(11) 0.64351(10) 0.0933(6) Uani 1 1 d . . . C1TA C 0.6009(2) 0.2365(2) 0.65644(18) 0.1064(11) Uani 1 1 d . . . H1TA H 0.6098 0.2256 0.6963 0.128 Uiso 1 1 calc R . . H1TB H 0.5675 0.1994 0.6341 0.128 Uiso 1 1 calc R . . C2TA C 0.5545(2) 0.3011(2) 0.64313(16) 0.1072(12) Uani 1 1 d . . . H2TA H 0.5661 0.3312 0.6759 0.129 Uiso 1 1 calc R . . H2TB H 0.4915 0.2937 0.6296 0.129 Uiso 1 1 calc R . . C3TA C 0.5914(3) 0.3301(2) 0.5977(2) 0.1304(14) Uani 1 1 d . . . H3TA H 0.5497 0.3250 0.5609 0.157 Uiso 1 1 calc R . . H3TB H 0.6049 0.3787 0.6044 0.157 Uiso 1 1 calc R . . C4TA C 0.6678(3) 0.2926(3) 0.5999(2) 0.151(2) Uani 1 1 d . . . H4TA H 0.6625 0.2690 0.5642 0.182 Uiso 1 1 calc R . . H4TB H 0.7179 0.3236 0.6061 0.182 Uiso 1 1 calc R . . O1TB O 1.03079(11) 0.10173(9) 0.55611(9) 0.0812(5) Uani 1 1 d . . . C1TB C 1.0938(2) 0.05451(16) 0.54786(16) 0.0942(10) Uani 1 1 d . . . H1TC H 1.0681 0.0246 0.5160 0.113 Uiso 1 1 calc R . . H1TD H 1.1144 0.0261 0.5814 0.113 Uiso 1 1 calc R . . C2TB C 1.1646(2) 0.0920(2) 0.5371(2) 0.1142(13) Uani 1 1 d . . . H2TC H 1.1738 0.0788 0.5008 0.137 Uiso 1 1 calc R . . H2TD H 1.2183 0.0829 0.5663 0.137 Uiso 1 1 calc R . . C3TB C 1.1419(3) 0.1633(2) 0.5369(2) 0.1342(17) Uani 1 1 d . . . H3TC H 1.1840 0.1874 0.5669 0.161 Uiso 1 1 calc R . . H3TD H 1.1430 0.1841 0.5009 0.161 Uiso 1 1 calc R . . C4TB C 1.0584(2) 0.16812(16) 0.54519(17) 0.0965(10) Uani 1 1 d . . . H4TC H 1.0180 0.1872 0.5117 0.116 Uiso 1 1 calc R . . H4TD H 1.0592 0.1983 0.5770 0.116 Uiso 1 1 calc R . . O1TC O 0.85022(15) 0.28905(10) 0.74330(10) 0.0970(7) Uani 1 1 d . . . C1TC C 0.7893(3) 0.3358(2) 0.7542(2) 0.1479(19) Uani 1 1 d . . . H1TE H 0.7604 0.3597 0.7195 0.177 Uiso 1 1 calc R . . H1TF H 0.7447 0.3112 0.7674 0.177 Uiso 1 1 calc R . . C2TC C 0.8301(4) 0.38247(19) 0.79410(16) 0.1182(14) Uani 1 1 d . . . H2TE H 0.8145 0.3743 0.8295 0.142 Uiso 1 1 calc R . . H2TF H 0.8127 0.4290 0.7815 0.142 Uiso 1 1 calc R . . C3TC C 0.9228(4) 0.3734(2) 0.80159(18) 0.1263(16) Uani 1 1 d . . . H3TE H 0.9543 0.3773 0.8412 0.152 Uiso 1 1 calc R . . H3TF H 0.9459 0.4074 0.7800 0.152 Uiso 1 1 calc R . . C4TC C 0.9306(3) 0.30306(18) 0.78013(15) 0.1017(10) Uani 1 1 d . . . H4TE H 0.9771 0.3011 0.7607 0.122 Uiso 1 1 calc R . . H4TF H 0.9437 0.2701 0.8110 0.122 Uiso 1 1 calc R . . C1 C 0.6124(5) 0.4298(3) 0.4439(3) 0.154(3) Uani 0.418(9) 1 d PG B -1 C2 C 0.5807(5) 0.4944(4) 0.4293(4) 0.154(3) Uani 0.418(9) 1 d PG B -1 H2A H 0.5249 0.5002 0.4049 0.185 Uiso 0.418(9) 1 calc PR B -1 C3 C 0.6291(6) 0.5492(4) 0.4499(4) 0.154(3) Uani 0.418(9) 1 d PG B -1 H3A H 0.6068 0.5931 0.4396 0.185 Uiso 0.418(9) 1 calc PR B -1 C4 C 0.7100(6) 0.5423(5) 0.4855(4) 0.154(3) Uani 0.418(9) 1 d PG B -1 H4A H 0.7435 0.5809 0.4998 0.185 Uiso 0.418(9) 1 calc PR B -1 C5 C 0.7411(6) 0.4797(4) 0.4997(5) 0.154(3) Uani 0.418(9) 1 d PG B -1 H5A H 0.7969 0.4741 0.5242 0.185 Uiso 0.418(9) 1 calc PR B -1 C6 C 0.6927(6) 0.4246(4) 0.4791(4) 0.154(3) Uani 0.418(9) 1 d PG B -1 H6A H 0.7158 0.3810 0.4896 0.185 Uiso 0.418(9) 1 calc PR B -1 C7 C 0.5606(7) 0.3692(5) 0.4207(5) 0.154(3) Uani 0.418(9) 1 d PG B -1 H7A H 0.5929 0.3283 0.4354 0.232 Uiso 0.418(9) 1 calc PR B -1 H7B H 0.5490 0.3696 0.3801 0.232 Uiso 0.418(9) 1 calc PR B -1 H7C H 0.5059 0.3699 0.4313 0.232 Uiso 0.418(9) 1 calc PR B -1 C1' C 0.6833(9) 0.4787(6) 0.4836(4) 0.314(8) Uani 0.582(9) 1 d PG B -2 C2' C 0.6852(9) 0.4136(6) 0.4718(5) 0.314(8) Uani 0.582(9) 1 d PG B -2 H2'A H 0.7389 0.3904 0.4793 0.377 Uiso 0.582(9) 1 calc PR B -2 C3' C 0.6144(11) 0.3815(7) 0.4500(6) 0.314(8) Uani 0.582(9) 1 d PG B -2 H3'A H 0.6166 0.3349 0.4416 0.377 Uiso 0.582(9) 1 calc PR B -2 C4' C 0.5394(10) 0.4124(9) 0.4394(5) 0.314(8) Uani 0.582(9) 1 d PG B -2 H4'A H 0.4877 0.3884 0.4235 0.377 Uiso 0.582(9) 1 calc PR B -2 C5' C 0.5372(10) 0.4755(9) 0.4508(5) 0.314(8) Uani 0.582(9) 1 d PG B -2 H5'A H 0.4835 0.4985 0.4432 0.377 Uiso 0.582(9) 1 calc PR B -2 C6' C 0.6082(9) 0.5078(7) 0.4725(5) 0.314(8) Uani 0.582(9) 1 d PG B -2 H6'A H 0.6052 0.5545 0.4806 0.377 Uiso 0.582(9) 1 calc PR B -2 C7' C 0.7608(12) 0.5147(9) 0.5065(7) 0.314(8) Uani 0.582(9) 1 d PG B -2 H7'C H 0.7471 0.5619 0.5125 0.471 Uiso 0.582(9) 1 calc PR B -2 H7'D H 0.7977 0.5129 0.4808 0.471 Uiso 0.582(9) 1 calc PR B -2 H7'A H 0.7910 0.4943 0.5420 0.471 Uiso 0.582(9) 1 calc PR B -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 Na1 0.0591(5) 0.0516(5) 0.0897(7) -0.0174(4) 0.0343(5) -0.0097(4) Na2 0.0537(5) 0.0529(5) 0.0819(6) 0.0002(4) 0.0323(4) -0.0007(4) O1A 0.0409(7) 0.0561(8) 0.0526(8) -0.0110(6) 0.0160(6) -0.0074(6) O2A 0.0389(7) 0.0478(7) 0.0550(8) -0.0067(6) 0.0139(6) -0.0049(6) C1A 0.0435(10) 0.0353(9) 0.0461(10) 0.0001(7) 0.0155(8) -0.0007(7) C2A 0.0439(10) 0.0398(9) 0.0478(10) -0.0031(8) 0.0150(8) -0.0031(8) C3A 0.0529(11) 0.0475(11) 0.0493(11) -0.0062(8) 0.0182(9) -0.0065(9) C4A 0.0562(12) 0.0516(11) 0.0527(12) -0.0040(9) 0.0260(10) -0.0050(9) C5A 0.0477(11) 0.0424(10) 0.0579(12) -0.0007(9) 0.0219(9) -0.0031(8) C6A 0.0438(10) 0.0397(9) 0.0496(11) -0.0008(8) 0.0137(8) -0.0021(8) C7A 0.0650(14) 0.0738(15) 0.0458(11) -0.0097(10) 0.0162(10) -0.0115(11) C8A 0.093(2) 0.102(2) 0.0637(16) -0.0026(15) -0.0014(14) 0.0126(17) C9A 0.0837(18) 0.095(2) 0.0590(14) -0.0245(13) 0.0191(13) -0.0311(15) C10A 0.0878(19) 0.123(2) 0.0502(14) -0.0146(14) 0.0246(13) -0.0295(17) C11A 0.0489(11) 0.0608(13) 0.0689(14) -0.0019(10) 0.0265(10) -0.0034(10) C12A 0.0600(14) 0.0778(17) 0.103(2) -0.0066(15) 0.0339(14) 0.0103(13) C13A 0.0620(15) 0.095(2) 0.0914(19) 0.0120(15) 0.0368(14) -0.0150(13) C14A 0.0452(12) 0.0869(17) 0.0887(18) -0.0122(14) 0.0232(12) -0.0105(12) C15A 0.0402(9) 0.0410(9) 0.0445(10) 0.0009(7) 0.0136(8) -0.0036(7) C16A 0.0490(11) 0.0546(11) 0.0491(11) 0.0050(9) 0.0120(9) 0.0025(9) C17A 0.0400(9) 0.0450(10) 0.0386(9) 0.0014(7) 0.0143(7) -0.0010(8) C18A 0.0400(9) 0.0468(10) 0.0412(10) -0.0022(8) 0.0139(8) -0.0017(8) C19A 0.0448(10) 0.0505(11) 0.0487(11) -0.0015(9) 0.0112(8) 0.0037(8) C20A 0.0507(11) 0.0433(10) 0.0530(11) -0.0005(8) 0.0136(9) 0.0049(8) C21A 0.0475(11) 0.0454(10) 0.0453(10) -0.0007(8) 0.0144(8) -0.0046(8) C22A 0.0410(10) 0.0483(10) 0.0417(10) 0.0017(8) 0.0116(8) -0.0010(8) C23A 0.0499(12) 0.0551(12) 0.0700(14) -0.0073(10) 0.0032(10) 0.0093(10) C24A 0.0628(14) 0.0820(17) 0.0650(15) 0.0068(13) -0.0017(12) 0.0048(12) C25A 0.0434(12) 0.0958(19) 0.0851(18) -0.0199(14) 0.0135(11) 0.0091(12) C26A 0.0754(18) 0.0672(17) 0.123(3) -0.0090(16) -0.0238(17) 0.0240(14) C27A 0.0566(12) 0.0485(11) 0.0537(12) -0.0042(9) 0.0127(9) -0.0076(9) C28A 0.0685(14) 0.0652(14) 0.0573(13) -0.0120(11) 0.0071(11) -0.0087(11) C29A 0.0817(17) 0.0463(12) 0.0882(18) -0.0090(12) 0.0081(14) -0.0078(12) C30A 0.0705(16) 0.0758(16) 0.0827(17) -0.0087(13) 0.0253(13) -0.0248(13) O1B 0.0568(9) 0.0491(8) 0.0681(10) 0.0057(7) 0.0225(8) -0.0084(6) O2B 0.0443(7) 0.0517(8) 0.0681(9) 0.0032(7) 0.0168(7) -0.0063(6) C1B 0.0457(10) 0.0428(10) 0.0590(12) 0.0006(8) 0.0205(9) 0.0006(8) C2B 0.0441(10) 0.0458(11) 0.0622(13) 0.0035(9) 0.0212(9) 0.0005(8) C3B 0.0460(11) 0.0452(11) 0.0643(13) -0.0009(9) 0.0179(9) -0.0026(8) C4B 0.0542(12) 0.0518(11) 0.0573(12) 0.0002(9) 0.0182(10) -0.0016(9) C5B 0.0533(12) 0.0485(11) 0.0613(13) 0.0017(9) 0.0213(10) -0.0030(9) C6B 0.0527(11) 0.0424(10) 0.0639(13) -0.0008(9) 0.0205(10) -0.0056(9) C7B 0.0567(12) 0.0550(12) 0.0647(13) -0.0022(10) 0.0145(10) -0.0117(10) C8B 0.0707(15) 0.0496(13) 0.0935(19) -0.0095(12) 0.0098(13) -0.0067(11) C9B 0.0546(13) 0.0719(16) 0.0974(19) 0.0018(14) 0.0171(13) -0.0128(12) C10B 0.094(2) 0.0811(18) 0.0712(17) -0.0117(13) 0.0177(14) -0.0331(15) C11B 0.0746(15) 0.0605(13) 0.0663(14) 0.0024(11) 0.0296(12) -0.0149(12) C12B 0.0948(19) 0.0800(17) 0.0682(16) 0.0101(13) 0.0321(14) -0.0134(15) C13B 0.158(3) 0.0574(16) 0.116(3) 0.0169(16) 0.071(2) -0.0066(18) C14B 0.0775(18) 0.144(3) 0.0799(19) 0.0052(18) 0.0328(15) -0.0411(19) C15B 0.0533(11) 0.0430(10) 0.0598(12) 0.0001(9) 0.0234(9) -0.0020(9) C16B 0.0816(16) 0.0498(12) 0.0709(15) -0.0054(10) 0.0320(13) 0.0041(11) C17B 0.0495(11) 0.0506(11) 0.0514(11) -0.0072(9) 0.0205(9) -0.0049(9) C18B 0.0474(11) 0.0503(11) 0.0544(11) -0.0061(9) 0.0191(9) -0.0054(9) C19B 0.0502(11) 0.0569(12) 0.0567(12) -0.0046(9) 0.0167(9) -0.0014(9) C20B 0.0473(11) 0.0674(14) 0.0610(13) -0.0091(11) 0.0129(10) -0.0051(10) C21B 0.0530(12) 0.0679(14) 0.0613(13) -0.0133(11) 0.0207(10) -0.0149(10) C22B 0.0619(13) 0.0527(12) 0.0586(12) -0.0054(10) 0.0233(10) -0.0101(10) C23B 0.0524(13) 0.0661(14) 0.0788(16) 0.0102(12) 0.0066(11) -0.0017(11) C24B 0.135(8) 0.057(3) 0.093(5) 0.007(3) -0.018(5) -0.012(5) C25B 0.097(6) 0.143(8) 0.105(7) 0.060(6) 0.038(5) 0.031(5) C26B 0.072(5) 0.076(4) 0.069(5) 0.013(3) 0.001(3) -0.001(3) C23C 0.0524(13) 0.0661(14) 0.0788(16) 0.0102(12) 0.0066(11) -0.0017(11) C24C 0.135(10) 0.067(5) 0.151(9) 0.018(5) 0.080(9) 0.020(6) C25C 0.071(4) 0.070(5) 0.073(5) 0.024(4) 0.016(4) -0.004(3) C26C 0.095(12) 0.176(16) 0.086(10) 0.033(9) -0.015(7) -0.069(10) C27B 0.0569(14) 0.0801(17) 0.0811(17) -0.0071(13) 0.0194(12) -0.0222(12) C28B 0.084(7) 0.091(6) 0.215(19) -0.025(8) 0.095(10) -0.017(5) C29B 0.065(4) 0.066(4) 0.108(7) 0.000(4) 0.025(4) -0.024(3) C30B 0.083(5) 0.115(8) 0.085(5) 0.011(5) -0.004(4) -0.043(5) C27C 0.0569(14) 0.0801(17) 0.0811(17) -0.0071(13) 0.0194(12) -0.0222(12) C28C 0.089(5) 0.272(15) 0.110(6) -0.021(6) 0.053(4) -0.084(7) C29C 0.073(4) 0.084(4) 0.189(11) -0.038(6) 0.036(5) -0.027(3) C30C 0.052(3) 0.100(4) 0.151(7) 0.004(4) 0.016(3) -0.024(3) O1TA 0.0716(12) 0.0888(14) 0.1231(17) -0.0003(12) 0.0317(11) 0.0099(10) C1TA 0.0714(19) 0.111(3) 0.139(3) 0.005(2) 0.0328(19) 0.0044(18) C2TA 0.078(2) 0.127(3) 0.112(3) -0.046(2) 0.0167(19) 0.014(2) C3TA 0.108(3) 0.124(3) 0.151(4) 0.014(3) 0.020(3) 0.025(2) C4TA 0.139(4) 0.175(5) 0.162(4) 0.066(4) 0.078(3) 0.075(3) O1TB 0.0635(10) 0.0766(12) 0.1194(15) 0.0000(10) 0.0525(10) 0.0042(8) C1TB 0.0786(19) 0.0828(19) 0.136(3) -0.0108(18) 0.0544(19) 0.0123(15) C2TB 0.080(2) 0.123(3) 0.161(4) 0.043(3) 0.069(2) 0.0330(19) C3TB 0.100(3) 0.099(3) 0.233(5) -0.026(3) 0.098(3) -0.019(2) C4TB 0.093(2) 0.0757(18) 0.145(3) 0.0101(18) 0.073(2) 0.0103(15) O1TC 0.1064(16) 0.0715(12) 0.1232(17) -0.0477(12) 0.0479(14) -0.0227(11) C1TC 0.146(4) 0.093(3) 0.220(5) -0.079(3) 0.075(4) -0.008(2) C2TC 0.188(5) 0.080(2) 0.093(2) -0.0233(18) 0.047(3) 0.012(3) C3TC 0.192(5) 0.095(2) 0.109(3) -0.047(2) 0.069(3) -0.066(3) C4TC 0.118(3) 0.104(2) 0.094(2) -0.0323(19) 0.048(2) -0.021(2) C1 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C2 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C3 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C4 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C5 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C6 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C7 0.171(5) 0.136(4) 0.160(5) 0.002(3) 0.048(4) -0.017(3) C1' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) C2' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) C3' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) C4' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) C5' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) C6' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) C7' 0.370(16) 0.351(12) 0.258(9) 0.098(9) 0.148(10) 0.147(12) _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 Na1 O2B 2.2758(17) . ? Na1 O1TC 2.283(2) . ? Na1 O1A 2.2950(18) . ? Na1 O1TA 2.328(2) . ? Na1 C2A 3.113(2) . ? Na1 Na2 3.7440(13) . ? Na1 H2O2 2.53(4) . ? Na2 O2A 2.2305(16) . ? Na2 O1TB 2.2858(19) . ? Na2 O2B 2.3426(18) . ? Na2 O1B 2.5548(18) . ? Na2 H2O2 2.36(3) . ? O1A C2A 1.361(2) . ? O1A H1O1 1.01(3) . ? O2A C18A 1.348(2) . ? O2A H1O1 1.44(3) . ? C1A C6A 1.392(3) . ? C1A C2A 1.408(3) . ? C1A C15A 1.536(3) . ? C2A C3A 1.413(3) . ? C3A C4A 1.391(3) . ? C3A C7A 1.540(3) . ? C4A C5A 1.387(3) . ? C4A H4AA 0.9500 . ? C5A C6A 1.390(3) . ? C5A C11A 1.534(3) . ? C6A H6AA 0.9500 . ? C7A C10A 1.532(3) . ? C7A C8A 1.531(4) . ? C7A C9A 1.536(4) . ? C8A H8AA 0.9800 . ? C8A H8AB 0.9800 . ? C8A H8AC 0.9800 . ? C9A H9AA 0.9800 . ? C9A H9AB 0.9800 . ? C9A H9AC 0.9800 . ? C10A H10A 0.9800 . ? C10A H10B 0.9800 . ? C10A H10C 0.9800 . ? C11A C14A 1.524(4) . ? C11A C13A 1.527(3) . ? C11A C12A 1.540(3) . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A C17A 1.528(3) . ? C15A C16A 1.533(3) . ? C15A H15A 1.0000 . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C17A C22A 1.386(3) . ? C17A C18A 1.417(3) . ? C18A C19A 1.405(3) . ? C19A C20A 1.397(3) . ? C19A C23A 1.544(3) . ? C20A C21A 1.394(3) . ? C20A H20A 0.9500 . ? C21A C22A 1.390(3) . ? C21A C27A 1.535(3) . ? C22A H22A 0.9500 . ? C23A C25A 1.532(4) . ? C23A C26A 1.535(4) . ? C23A C24A 1.538(4) . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C25A H25A 0.9800 . ? C25A H25B 0.9800 . ? C25A H25C 0.9800 . ? C26A H26A 0.9800 . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C27A C29A 1.525(3) . ? C27A C28A 1.531(3) . ? C27A C30A 1.531(3) . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? O1B C2B 1.369(2) . ? O1B H2O2 1.06(4) . ? O2B C18B 1.349(2) . ? C1B C6B 1.389(3) . ? C1B C2B 1.409(3) . ? C1B C15B 1.522(3) . ? C2B C3B 1.409(3) . ? C3B C4B 1.397(3) . ? C3B C7B 1.544(3) . ? C4B C5B 1.389(3) . ? C4B H4BA 0.9500 . ? C5B C6B 1.391(3) . ? C5B C11B 1.535(3) . ? C6B H6BA 0.9500 . ? C7B C8B 1.530(3) . ? C7B C10B 1.531(4) . ? C7B C9B 1.535(3) . ? C8B H8BA 0.9800 . ? C8B H8BB 0.9800 . ? C8B H8BC 0.9800 . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? C10B H10D 0.9800 . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C11B C12B 1.526(4) . ? C11B C14B 1.529(4) . ? C11B C13B 1.532(4) . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B C17B 1.526(3) . ? C15B C16B 1.539(3) . ? C15B H15B 1.0000 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17B C22B 1.387(3) . ? C17B C18B 1.416(3) . ? C18B C19B 1.415(3) . ? C19B C20B 1.395(3) . ? C19B C23B 1.547(3) . ? C20B C21B 1.384(3) . ? C20B H20B 0.9500 . ? C21B C22B 1.383(3) . ? C21B C27B 1.538(3) . ? C22B H22B 0.9500 . ? C23B C24B 1.465(8) . ? C23B C26B 1.548(12) . ? C23B C25B 1.565(8) . ? C24B H24G 0.9800 . ? C24B H24H 0.9800 . ? C24B H24I 0.9800 . ? C25B H25D 0.9800 . ? C25B H25E 0.9800 . ? C25B H25F 0.9800 . ? C26B H26D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C24C H24D 0.9800 . ? C24C H24E 0.9800 . ? C24C H24F 0.9800 . ? C25C H25G 0.9800 . ? C25C H25H 0.9800 . ? C25C H25I 0.9800 . ? C26C H26G 0.9800 . ? C26C H26H 0.9800 . ? C26C H26I 0.9800 . ? C27B C28B 1.348(9) . ? C27B C30B 1.575(8) . ? C27B C29B 1.637(8) . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C28C H28G 0.9800 . ? C28C H28H 0.9800 . ? C28C H28I 0.9800 . ? C29C H29G 0.9800 . ? C29C H29H 0.9800 . ? C29C H29I 0.9800 . ? C30C H30G 0.9800 . ? C30C H30H 0.9800 . ? C30C H30I 0.9800 . ? O1TA C4TA 1.414(5) . ? O1TA C1TA 1.417(4) . ? C1TA C2TA 1.473(5) . ? C1TA H1TA 0.9900 . ? C1TA H1TB 0.9900 . ? C2TA C3TA 1.520(6) . ? C2TA H2TA 0.9900 . ? C2TA H2TB 0.9900 . ? C3TA C4TA 1.422(6) . ? C3TA H3TA 0.9900 . ? C3TA H3TB 0.9900 . ? C4TA H4TA 0.9900 . ? C4TA H4TB 0.9900 . ? O1TB C1TB 1.430(3) . ? O1TB C4TB 1.435(4) . ? C1TB C2TB 1.438(5) . ? C1TB H1TC 0.9900 . ? C1TB H1TD 0.9900 . ? C2TB C3TB 1.458(5) . ? C2TB H2TC 0.9900 . ? C2TB H2TD 0.9900 . ? C3TB C4TB 1.410(4) . ? C3TB H3TC 0.9900 . ? C3TB H3TD 0.9900 . ? C4TB H4TC 0.9900 . ? C4TB H4TD 0.9900 . ? O1TC C4TC 1.404(4) . ? O1TC C1TC 1.421(4) . ? C1TC C2TC 1.392(6) . ? C1TC H1TE 0.9900 . ? C1TC H1TF 0.9900 . ? C2TC C3TC 1.461(6) . ? C2TC H2TE 0.9900 . ? C2TC H2TF 0.9900 . ? C3TC C4TC 1.509(5) . ? C3TC H3TE 0.9900 . ? C3TC H3TF 0.9900 . ? C4TC H4TE 0.9900 . ? C4TC H4TF 0.9900 . ? C1 C6 1.362(5) . ? C1 C2 1.391(5) . ? C1 C7 1.487(5) . ? C2 C3 1.354(5) . ? C2 H2A 0.9500 . ? C3 C4 1.378(5) . ? C3 H3A 0.9500 . ? C4 C5 1.347(5) . ? C4 H4A 0.9500 . ? C5 C6 1.360(5) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C1' C6' 1.298(7) . ? C1' C2' 1.326(7) . ? C1' C7' 1.417(8) . ? C2' C3' 1.291(7) . ? C2' H2'A 0.9500 . ? C3' C4' 1.313(7) . ? C3' H3'A 0.9500 . ? C4' C5' 1.284(7) . ? C4' H4'A 0.9500 . ? C5' C6' 1.297(7) . ? C5' H5'A 0.9500 . ? C6' H6'A 0.9500 . ? C7' H7'C 0.9800 . ? C7' H7'D 0.9800 . ? C7' H7'A 0.9800 . ? 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 O2B Na1 O1TC 97.78(7) . . ? O2B Na1 O1A 99.62(6) . . ? O1TC Na1 O1A 140.00(9) . . ? O2B Na1 O1TA 128.68(8) . . ? O1TC Na1 O1TA 90.99(9) . . ? O1A Na1 O1TA 105.30(7) . . ? O2B Na1 C2A 120.96(6) . . ? O1TC Na1 C2A 134.15(8) . . ? O1A Na1 C2A 23.49(5) . . ? O1TA Na1 C2A 83.44(7) . . ? O2B Na1 Na2 36.44(4) . . ? O1TC Na1 Na2 134.22(7) . . ? O1A Na1 Na2 70.32(4) . . ? O1TA Na1 Na2 116.07(7) . . ? C2A Na1 Na2 87.45(4) . . ? O2B Na1 H2O2 35.7(8) . . ? O1TC Na1 H2O2 109.0(8) . . ? O1A Na1 H2O2 106.1(8) . . ? O1TA Na1 H2O2 93.8(8) . . ? C2A Na1 H2O2 116.7(8) . . ? Na2 Na1 H2O2 38.3(8) . . ? O2A Na2 O1TB 139.86(7) . . ? O2A Na2 O2B 104.60(6) . . ? O1TB Na2 O2B 107.04(7) . . ? O2A Na2 O1B 114.52(6) . . ? O1TB Na2 O1B 102.11(7) . . ? O2B Na2 O1B 61.43(6) . . ? O2A Na2 Na1 76.21(5) . . ? O1TB Na2 Na1 141.12(6) . . ? O2B Na2 Na1 35.24(4) . . ? O1B Na2 Na1 57.37(4) . . ? O2A Na2 H2O2 114.5(8) . . ? O1TB Na2 H2O2 105.7(8) . . ? O2B Na2 H2O2 37.0(9) . . ? O1B Na2 H2O2 24.5(9) . . ? Na1 Na2 H2O2 41.6(9) . . ? C2A O1A Na1 114.31(12) . . ? C2A O1A H1O1 113.3(16) . . ? Na1 O1A H1O1 110.2(16) . . ? C18A O2A Na2 132.49(12) . . ? C18A O2A H1O1 108.7(11) . . ? Na2 O2A H1O1 104.1(11) . . ? C6A C1A C2A 118.82(17) . . ? C6A C1A C15A 121.04(16) . . ? C2A C1A C15A 120.15(16) . . ? O1A C2A C1A 120.50(17) . . ? O1A C2A C3A 119.09(17) . . ? C1A C2A C3A 120.40(17) . . ? O1A C2A Na1 42.21(9) . . ? C1A C2A Na1 114.17(12) . . ? C3A C2A Na1 108.38(12) . . ? C4A C3A C2A 117.43(19) . . ? C4A C3A C7A 120.78(18) . . ? C2A C3A C7A 121.73(18) . . ? C5A C4A C3A 123.73(19) . . ? C5A C4A H4AA 118.1 . . ? C3A C4A H4AA 118.1 . . ? C4A C5A C6A 117.15(18) . . ? C4A C5A C11A 120.19(18) . . ? C6A C5A C11A 122.58(19) . . ? C5A C6A C1A 122.32(18) . . ? C5A C6A H6AA 118.8 . . ? C1A C6A H6AA 118.8 . . ? C10A C7A C8A 107.9(2) . . ? C10A C7A C9A 106.4(2) . . ? C8A C7A C9A 109.1(2) . . ? C10A C7A C3A 111.7(2) . . ? C8A C7A C3A 109.13(19) . . ? C9A C7A C3A 112.4(2) . . ? C7A C8A H8AA 109.5 . . ? C7A C8A H8AB 109.5 . . ? H8AA C8A H8AB 109.5 . . ? C7A C8A H8AC 109.5 . . ? H8AA C8A H8AC 109.5 . . ? H8AB C8A H8AC 109.5 . . ? C7A C9A H9AA 109.5 . . ? C7A C9A H9AB 109.5 . . ? H9AA C9A H9AB 109.5 . . ? C7A C9A H9AC 109.5 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? C7A C10A H10A 109.5 . . ? C7A C10A H10B 109.5 . . ? H10A C10A H10B 109.5 . . ? C7A C10A H10C 109.5 . . ? H10A C10A H10C 109.5 . . ? H10B C10A H10C 109.5 . . ? C14A C11A C13A 107.7(2) . . ? C14A C11A C5A 111.98(18) . . ? C13A C11A C5A 111.9(2) . . ? C14A C11A C12A 108.6(2) . . ? C13A C11A C12A 108.5(2) . . ? C5A C11A C12A 108.14(18) . . ? C11A C12A H12A 109.5 . . ? C11A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C11A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C11A C13A H13A 109.5 . . ? C11A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C11A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C11A C14A H14A 109.5 . . ? C11A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C11A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C17A C15A C16A 112.72(16) . . ? C17A C15A C1A 110.49(14) . . ? C16A C15A C1A 112.94(16) . . ? C17A C15A H15A 106.7 . . ? C16A C15A H15A 106.7 . . ? C1A C15A H15A 106.7 . . ? C15A C16A H16A 109.5 . . ? C15A C16A H16B 109.5 . . ? H16A C16A H16B 109.5 . . ? C15A C16A H16C 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C22A C17A C18A 119.27(17) . . ? C22A C17A C15A 121.44(16) . . ? C18A C17A C15A 119.25(16) . . ? O2A C18A C19A 121.51(17) . . ? O2A C18A C17A 119.16(16) . . ? C19A C18A C17A 119.32(17) . . ? C20A C19A C18A 118.54(17) . . ? C20A C19A C23A 120.81(18) . . ? C18A C19A C23A 120.60(18) . . ? C21A C20A C19A 123.09(18) . . ? C21A C20A H20A 118.5 . . ? C19A C20A H20A 118.5 . . ? C22A C21A C20A 116.80(18) . . ? C22A C21A C27A 120.50(18) . . ? C20A C21A C27A 122.69(18) . . ? C17A C22A C21A 122.71(18) . . ? C17A C22A H22A 118.6 . . ? C21A C22A H22A 118.6 . . ? C25A C23A C26A 107.3(2) . . ? C25A C23A C24A 109.9(2) . . ? C26A C23A C24A 107.7(2) . . ? C25A C23A C19A 110.8(2) . . ? C26A C23A C19A 111.76(19) . . ? C24A C23A C19A 109.31(19) . . ? C23A C24A H24A 109.5 . . ? C23A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C23A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C23A C25A H25A 109.5 . . ? C23A C25A H25B 109.5 . . ? H25A C25A H25B 109.5 . . ? C23A C25A H25C 109.5 . . ? H25A C25A H25C 109.5 . . ? H25B C25A H25C 109.5 . . ? C23A C26A H26A 109.5 . . ? C23A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C23A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C29A C27A C28A 108.1(2) . . ? C29A C27A C30A 108.7(2) . . ? C28A C27A C30A 108.6(2) . . ? C29A C27A C21A 112.52(18) . . ? C28A C27A C21A 108.90(17) . . ? C30A C27A C21A 110.00(18) . . ? C27A C28A H28A 109.5 . . ? C27A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C27A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C27A C29A H29A 109.5 . . ? C27A C29A H29B 109.5 . . ? H29A C29A H29B 109.5 . . ? C27A C29A H29C 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C27A C30A H30A 109.5 . . ? C27A C30A H30B 109.5 . . ? H30A C30A H30B 109.5 . . ? C27A C30A H30C 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? C2B O1B Na2 123.34(12) . . ? C2B O1B H2O2 110.0(19) . . ? Na2 O1B H2O2 67.3(18) . . ? C18B O2B Na1 131.34(13) . . ? C18B O2B Na2 120.34(12) . . ? Na1 O2B Na2 108.31(6) . . ? C6B C1B C2B 118.69(19) . . ? C6B C1B C15B 120.82(18) . . ? C2B C1B C15B 120.46(17) . . ? O1B C2B C3B 120.18(18) . . ? O1B C2B C1B 119.27(19) . . ? C3B C2B C1B 120.54(18) . . ? C4B C3B C2B 117.52(19) . . ? C4B C3B C7B 120.4(2) . . ? C2B C3B C7B 122.08(18) . . ? C5B C4B C3B 123.2(2) . . ? C5B C4B H4BA 118.4 . . ? C3B C4B H4BA 118.4 . . ? C4B C5B C6B 117.36(19) . . ? C4B C5B C11B 122.8(2) . . ? C6B C5B C11B 119.83(19) . . ? C1B C6B C5B 122.31(19) . . ? C1B C6B H6BA 118.8 . . ? C5B C6B H6BA 118.8 . . ? C8B C7B C10B 107.1(2) . . ? C8B C7B C9B 109.1(2) . . ? C10B C7B C9B 108.4(2) . . ? C8B C7B C3B 112.18(19) . . ? C10B C7B C3B 111.80(19) . . ? C9B C7B C3B 108.15(19) . . ? C7B C8B H8BA 109.5 . . ? C7B C8B H8BB 109.5 . . ? H8BA C8B H8BB 109.5 . . ? C7B C8B H8BC 109.5 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.5 . . ? C7B C9B H9BA 109.5 . . ? C7B C9B H9BB 109.5 . . ? H9BA C9B H9BB 109.5 . . ? C7B C9B H9BC 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? C7B C10B H10D 109.5 . . ? C7B C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? C7B C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? C12B C11B C14B 107.6(2) . . ? C12B C11B C13B 108.9(2) . . ? C14B C11B C13B 109.7(3) . . ? C12B C11B C5B 112.7(2) . . ? C14B C11B C5B 108.9(2) . . ? C13B C11B C5B 109.0(2) . . ? C11B C12B H12D 109.5 . . ? C11B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C11B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C11B C13B H13D 109.5 . . ? C11B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C11B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C11B C14B H14D 109.5 . . ? C11B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C11B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C1B C15B C17B 111.93(16) . . ? C1B C15B C16B 112.94(18) . . ? C17B C15B C16B 112.59(19) . . ? C1B C15B H15B 106.3 . . ? C17B C15B H15B 106.3 . . ? C16B C15B H15B 106.3 . . ? C15B C16B H16D 109.5 . . ? C15B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C15B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C22B C17B C18B 119.9(2) . . ? C22B C17B C15B 120.36(19) . . ? C18B C17B C15B 119.69(17) . . ? O2B C18B C19B 122.83(19) . . ? O2B C18B C17B 118.91(18) . . ? C19B C18B C17B 118.25(18) . . ? C20B C19B C18B 118.1(2) . . ? C20B C19B C23B 118.7(2) . . ? C18B C19B C23B 123.26(19) . . ? C21B C20B C19B 124.0(2) . . ? C21B C20B H20B 118.0 . . ? C19B C20B H20B 118.0 . . ? C22B C21B C20B 116.5(2) . . ? C22B C21B C27B 121.7(2) . . ? C20B C21B C27B 121.8(2) . . ? C21B C22B C17B 122.5(2) . . ? C21B C22B H22B 118.7 . . ? C17B C22B H22B 118.7 . . ? C24B C23B C19B 114.3(4) . . ? C24B C23B C26B 109.3(6) . . ? C19B C23B C26B 111.1(5) . . ? C24B C23B C25B 111.0(6) . . ? C19B C23B C25B 107.4(4) . . ? C26B C23B C25B 103.1(5) . . ? C23B C24B H24G 109.5 . . ? C23B C24B H24H 109.5 . . ? H24G C24B H24H 109.5 . . ? C23B C24B H24I 109.5 . . ? H24G C24B H24I 109.5 . . ? H24H C24B H24I 109.5 . . ? C23B C25B H25D 109.5 . . ? C23B C25B H25E 109.5 . . ? H25D C25B H25E 109.5 . . ? C23B C25B H25F 109.5 . . ? H25D C25B H25F 109.5 . . ? H25E C25B H25F 109.5 . . ? C23B C26B H26D 109.5 . . ? C23B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C23B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? H24D C24C H24E 109.5 . . ? H24D C24C H24F 109.5 . . ? H24E C24C H24F 109.5 . . ? H25G C25C H25H 109.5 . . ? H25G C25C H25I 109.5 . . ? H25H C25C H25I 109.5 . . ? H26G C26C H26H 109.5 . . ? H26G C26C H26I 109.5 . . ? H26H C26C H26I 109.5 . . ? C28B C27B C21B 113.4(5) . . ? C28B C27B C30B 116.2(9) . . ? C21B C27B C30B 106.3(3) . . ? C28B C27B C29B 111.7(7) . . ? C21B C27B C29B 110.0(3) . . ? C30B C27B C29B 98.1(6) . . ? C27B C28B H28D 109.5 . . ? C27B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C27B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C27B C29B H29D 109.5 . . ? C27B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C27B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C27B C30B H30D 109.5 . . ? C27B C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C27B C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? H28G C28C H28H 109.5 . . ? H28G C28C H28I 109.5 . . ? H28H C28C H28I 109.5 . . ? H29G C29C H29H 109.5 . . ? H29G C29C H29I 109.5 . . ? H29H C29C H29I 109.5 . . ? H30G C30C H30H 109.5 . . ? H30G C30C H30I 109.5 . . ? H30H C30C H30I 109.5 . . ? C4TA O1TA C1TA 106.6(3) . . ? C4TA O1TA Na1 126.0(2) . . ? C1TA O1TA Na1 127.3(2) . . ? O1TA C1TA C2TA 106.5(3) . . ? O1TA C1TA H1TA 110.4 . . ? C2TA C1TA H1TA 110.4 . . ? O1TA C1TA H1TB 110.4 . . ? C2TA C1TA H1TB 110.4 . . ? H1TA C1TA H1TB 108.6 . . ? C1TA C2TA C3TA 103.0(3) . . ? C1TA C2TA H2TA 111.2 . . ? C3TA C2TA H2TA 111.2 . . ? C1TA C2TA H2TB 111.2 . . ? C3TA C2TA H2TB 111.2 . . ? H2TA C2TA H2TB 109.1 . . ? C4TA C3TA C2TA 105.7(4) . . ? C4TA C3TA H3TA 110.6 . . ? C2TA C3TA H3TA 110.6 . . ? C4TA C3TA H3TB 110.6 . . ? C2TA C3TA H3TB 110.6 . . ? H3TA C3TA H3TB 108.7 . . ? O1TA C4TA C3TA 109.7(4) . . ? O1TA C4TA H4TA 109.7 . . ? C3TA C4TA H4TA 109.7 . . ? O1TA C4TA H4TB 109.7 . . ? C3TA C4TA H4TB 109.7 . . ? H4TA C4TA H4TB 108.2 . . ? C1TB O1TB C4TB 107.9(2) . . ? C1TB O1TB Na2 133.12(18) . . ? C4TB O1TB Na2 117.24(15) . . ? O1TB C1TB C2TB 108.1(3) . . ? O1TB C1TB H1TC 110.1 . . ? C2TB C1TB H1TC 110.1 . . ? O1TB C1TB H1TD 110.1 . . ? C2TB C1TB H1TD 110.1 . . ? H1TC C1TB H1TD 108.4 . . ? C1TB C2TB C3TB 107.0(3) . . ? C1TB C2TB H2TC 110.3 . . ? C3TB C2TB H2TC 110.3 . . ? C1TB C2TB H2TD 110.3 . . ? C3TB C2TB H2TD 110.3 . . ? H2TC C2TB H2TD 108.6 . . ? C4TB C3TB C2TB 108.0(3) . . ? C4TB C3TB H3TC 110.1 . . ? C2TB C3TB H3TC 110.1 . . ? C4TB C3TB H3TD 110.1 . . ? C2TB C3TB H3TD 110.1 . . ? H3TC C3TB H3TD 108.4 . . ? C3TB C4TB O1TB 108.5(3) . . ? C3TB C4TB H4TC 110.0 . . ? O1TB C4TB H4TC 110.0 . . ? C3TB C4TB H4TD 110.0 . . ? O1TB C4TB H4TD 110.0 . . ? H4TC C4TB H4TD 108.4 . . ? C4TC O1TC C1TC 107.9(3) . . ? C4TC O1TC Na1 127.4(2) . . ? C1TC O1TC Na1 123.5(2) . . ? C2TC C1TC O1TC 110.5(4) . . ? C2TC C1TC H1TE 109.6 . . ? O1TC C1TC H1TE 109.6 . . ? C2TC C1TC H1TF 109.6 . . ? O1TC C1TC H1TF 109.6 . . ? H1TE C1TC H1TF 108.1 . . ? C1TC C2TC C3TC 106.5(3) . . ? C1TC C2TC H2TE 110.4 . . ? C3TC C2TC H2TE 110.4 . . ? C1TC C2TC H2TF 110.4 . . ? C3TC C2TC H2TF 110.4 . . ? H2TE C2TC H2TF 108.6 . . ? C2TC C3TC C4TC 104.1(3) . . ? C2TC C3TC H3TE 110.9 . . ? C4TC C3TC H3TE 110.9 . . ? C2TC C3TC H3TF 110.9 . . ? C4TC C3TC H3TF 110.9 . . ? H3TE C3TC H3TF 109.0 . . ? O1TC C4TC C3TC 105.5(3) . . ? O1TC C4TC H4TE 110.6 . . ? C3TC C4TC H4TE 110.6 . . ? O1TC C4TC H4TF 110.6 . . ? C3TC C4TC H4TF 110.6 . . ? H4TE C4TC H4TF 108.8 . . ? C6 C1 C2 117.2 . . ? C6 C1 C7 122.0 . . ? C2 C1 C7 120.7 . . ? C3 C2 C1 120.2 . . ? C3 C2 H2A 119.9 . . ? C1 C2 H2A 119.9 . . ? C2 C3 C4 121.1 . . ? C2 C3 H3A 119.5 . . ? C4 C3 H3A 119.5 . . ? C5 C4 C3 119.0 . . ? C5 C4 H4A 120.5 . . ? C3 C4 H4A 120.5 . . ? C4 C5 C6 120.1 . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C5 C6 C1 122.4 . . ? C5 C6 H6A 118.8 . . ? C1 C6 H6A 118.8 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6' C1' C2' 117.2 . . ? C6' C1' C7' 122.1 . . ? C2' C1' C7' 120.7 . . ? C3' C2' C1' 120.2 . . ? C3' C2' H2'A 119.9 . . ? C1' C2' H2'A 119.9 . . ? C2' C3' C4' 121.1 . . ? C2' C3' H3'A 119.5 . . ? C4' C3' H3'A 119.5 . . ? C5' C4' C3' 119.0 . . ? C5' C4' H4'A 120.5 . . ? C3' C4' H4'A 120.5 . . ? C4' C5' C6' 120.1 . . ? C4' C5' H5'A 120.0 . . ? C6' C5' H5'A 120.0 . . ? C5' C6' C1' 122.4 . . ? C5' C6' H6'A 118.8 . . ? C1' C6' H6'A 118.8 . . ? C1' C7' H7'C 109.5 . . ? C1' C7' H7'D 109.5 . . ? H7'C C7' H7'D 109.5 . . ? C1' C7' H7'A 109.5 . . ? H7'C C7' H7'A 109.5 . . ? H7'D C7' H7'A 109.5 . . ? 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 O2B Na1 Na2 O2A 142.84(9) . . . . ? O1TC Na1 Na2 O2A 143.21(12) . . . . ? O1A Na1 Na2 O2A 1.29(6) . . . . ? O1TA Na1 Na2 O2A -96.59(8) . . . . ? C2A Na1 Na2 O2A -15.16(6) . . . . ? O2B Na1 Na2 O1TB -18.91(12) . . . . ? O1TC Na1 Na2 O1TB -18.54(16) . . . . ? O1A Na1 Na2 O1TB -160.47(11) . . . . ? O1TA Na1 Na2 O1TB 101.66(12) . . . . ? C2A Na1 Na2 O1TB -176.91(11) . . . . ? O1TC Na1 Na2 O2B 0.37(12) . . . . ? O1A Na1 Na2 O2B -141.56(9) . . . . ? O1TA Na1 Na2 O2B 120.57(10) . . . . ? C2A Na1 Na2 O2B -158.00(8) . . . . ? O2B Na1 Na2 O1B -85.52(8) . . . . ? O1TC Na1 Na2 O1B -85.15(12) . . . . ? O1A Na1 Na2 O1B 132.92(6) . . . . ? O1TA Na1 Na2 O1B 35.05(8) . . . . ? C2A Na1 Na2 O1B 116.48(6) . . . . ? O2B Na1 O1A C2A -156.79(12) . . . . ? O1TC Na1 O1A C2A 88.65(17) . . . . ? O1TA Na1 O1A C2A -22.08(15) . . . . ? Na2 Na1 O1A C2A -134.79(13) . . . . ? O1TB Na2 O2A C18A -63.2(2) . . . . ? O2B Na2 O2A C18A 155.70(15) . . . . ? O1B Na2 O2A C18A 90.81(16) . . . . ? Na1 Na2 O2A C18A 134.59(16) . . . . ? Na1 O1A C2A C1A 93.32(17) . . . . ? Na1 O1A C2A C3A -85.63(19) . . . . ? C6A C1A C2A O1A -176.08(16) . . . . ? C15A C1A C2A O1A 4.4(3) . . . . ? C6A C1A C2A C3A 2.9(3) . . . . ? C15A C1A C2A C3A -176.66(17) . . . . ? C6A C1A C2A Na1 -128.76(15) . . . . ? C15A C1A C2A Na1 51.73(19) . . . . ? O2B Na1 C2A O1A 26.94(14) . . . . ? O1TC Na1 C2A O1A -116.41(16) . . . . ? O1TA Na1 C2A O1A 158.59(14) . . . . ? Na2 Na1 C2A O1A 41.98(12) . . . . ? O2B Na1 C2A C1A -82.52(14) . . . . ? O1TC Na1 C2A C1A 134.12(15) . . . . ? O1A Na1 C2A C1A -109.46(19) . . . . ? O1TA Na1 C2A C1A 49.13(14) . . . . ? Na2 Na1 C2A C1A -67.48(13) . . . . ? O2B Na1 C2A C3A 140.28(13) . . . . ? O1TC Na1 C2A C3A -3.07(19) . . . . ? O1A Na1 C2A C3A 113.3(2) . . . . ? O1TA Na1 C2A C3A -88.06(15) . . . . ? Na2 Na1 C2A C3A 155.32(13) . . . . ? O1A C2A C3A C4A 174.30(17) . . . . ? C1A C2A C3A C4A -4.7(3) . . . . ? Na1 C2A C3A C4A 129.40(16) . . . . ? O1A C2A C3A C7A -8.4(3) . . . . ? C1A C2A C3A C7A 172.62(19) . . . . ? Na1 C2A C3A C7A -53.3(2) . . . . ? C2A C3A C4A C5A 3.4(3) . . . . ? C7A C3A C4A C5A -173.9(2) . . . . ? C3A C4A C5A C6A -0.3(3) . . . . ? C3A C4A C5A C11A -177.1(2) . . . . ? C4A C5A C6A C1A -1.7(3) . . . . ? C11A C5A C6A C1A 175.03(18) . . . . ? C2A C1A C6A C5A 0.4(3) . . . . ? C15A C1A C6A C5A 179.94(17) . . . . ? C4A C3A C7A C10A -4.3(3) . . . . ? C2A C3A C7A C10A 178.6(2) . . . . ? C4A C3A C7A C8A 114.9(2) . . . . ? C2A C3A C7A C8A -62.2(3) . . . . ? C4A C3A C7A C9A -123.8(2) . . . . ? C2A C3A C7A C9A 59.0(3) . . . . ? C4A C5A C11A C14A -167.0(2) . . . . ? C6A C5A C11A C14A 16.3(3) . . . . ? C4A C5A C11A C13A -46.0(3) . . . . ? C6A C5A C11A C13A 137.3(2) . . . . ? C4A C5A C11A C12A 73.4(3) . . . . ? C6A C5A C11A C12A -103.3(2) . . . . ? C6A C1A C15A C17A -97.5(2) . . . . ? C2A C1A C15A C17A 82.0(2) . . . . ? C6A C1A C15A C16A 29.8(2) . . . . ? C2A C1A C15A C16A -150.66(17) . . . . ? C16A C15A C17A C22A -37.1(2) . . . . ? C1A C15A C17A C22A 90.4(2) . . . . ? C16A C15A C17A C18A 145.07(17) . . . . ? C1A C15A C17A C18A -87.5(2) . . . . ? Na2 O2A C18A C19A 98.4(2) . . . . ? Na2 O2A C18A C17A -82.6(2) . . . . ? C22A C17A C18A O2A 175.52(16) . . . . ? C15A C17A C18A O2A -6.6(2) . . . . ? C22A C17A C18A C19A -5.5(3) . . . . ? C15A C17A C18A C19A 172.42(16) . . . . ? O2A C18A C19A C20A -175.88(17) . . . . ? C17A C18A C19A C20A 5.2(3) . . . . ? O2A C18A C19A C23A 6.7(3) . . . . ? C17A C18A C19A C23A -172.29(18) . . . . ? C18A C19A C20A C21A -1.1(3) . . . . ? C23A C19A C20A C21A 176.3(2) . . . . ? C19A C20A C21A C22A -2.6(3) . . . . ? C19A C20A C21A C27A 177.03(19) . . . . ? C18A C17A C22A C21A 1.7(3) . . . . ? C15A C17A C22A C21A -176.14(17) . . . . ? C20A C21A C22A C17A 2.2(3) . . . . ? C27A C21A C22A C17A -177.35(17) . . . . ? C20A C19A C23A C25A 117.7(2) . . . . ? C18A C19A C23A C25A -64.9(3) . . . . ? C20A C19A C23A C26A -1.9(3) . . . . ? C18A C19A C23A C26A 175.5(2) . . . . ? C20A C19A C23A C24A -121.0(2) . . . . ? C18A C19A C23A C24A 56.4(3) . . . . ? C22A C21A C27A C29A 179.7(2) . . . . ? C20A C21A C27A C29A 0.2(3) . . . . ? C22A C21A C27A C28A 59.9(2) . . . . ? C20A C21A C27A C28A -119.6(2) . . . . ? C22A C21A C27A C30A -58.9(3) . . . . ? C20A C21A C27A C30A 121.5(2) . . . . ? O2A Na2 O1B C2B -164.82(15) . . . . ? O1TB Na2 O1B C2B -1.63(17) . . . . ? O2B Na2 O1B C2B 101.34(16) . . . . ? Na1 Na2 O1B C2B 142.27(17) . . . . ? O1TC Na1 O2B C18B 1.26(19) . . . . ? O1A Na1 O2B C18B -142.58(17) . . . . ? O1TA Na1 O2B C18B 98.83(19) . . . . ? C2A Na1 O2B C18B -153.13(16) . . . . ? Na2 Na1 O2B C18B -179.0(2) . . . . ? O1TC Na1 O2B Na2 -179.74(9) . . . . ? O1A Na1 O2B Na2 36.43(8) . . . . ? O1TA Na1 O2B Na2 -82.17(10) . . . . ? C2A Na1 O2B Na2 25.87(10) . . . . ? O2A Na2 O2B C18B 141.82(14) . . . . ? O1TB Na2 O2B C18B -13.15(16) . . . . ? O1B Na2 O2B C18B -107.91(15) . . . . ? Na1 Na2 O2B C18B 179.14(18) . . . . ? O2A Na2 O2B Na1 -37.32(8) . . . . ? O1TB Na2 O2B Na1 167.72(8) . . . . ? O1B Na2 O2B Na1 72.96(7) . . . . ? Na2 O1B C2B C3B 82.9(2) . . . . ? Na2 O1B C2B C1B -96.99(19) . . . . ? C6B C1B C2B O1B 173.63(18) . . . . ? C15B C1B C2B O1B -4.5(3) . . . . ? C6B C1B C2B C3B -6.3(3) . . . . ? C15B C1B C2B C3B 175.63(18) . . . . ? O1B C2B C3B C4B -173.74(18) . . . . ? C1B C2B C3B C4B 6.2(3) . . . . ? O1B C2B C3B C7B 8.2(3) . . . . ? C1B C2B C3B C7B -171.94(19) . . . . ? C2B C3B C4B C5B -1.5(3) . . . . ? C7B C3B C4B C5B 176.7(2) . . . . ? C3B C4B C5B C6B -3.0(3) . . . . ? C3B C4B C5B C11B 177.9(2) . . . . ? C2B C1B C6B C5B 1.6(3) . . . . ? C15B C1B C6B C5B 179.70(19) . . . . ? C4B C5B C6B C1B 2.9(3) . . . . ? C11B C5B C6B C1B -178.0(2) . . . . ? C4B C3B C7B C8B 126.2(2) . . . . ? C2B C3B C7B C8B -55.7(3) . . . . ? C4B C3B C7B C10B 5.9(3) . . . . ? C2B C3B C7B C10B -176.1(2) . . . . ? C4B C3B C7B C9B -113.4(2) . . . . ? C2B C3B C7B C9B 64.6(3) . . . . ? C4B C5B C11B C12B -4.9(3) . . . . ? C6B C5B C11B C12B 176.1(2) . . . . ? C4B C5B C11B C14B -124.2(3) . . . . ? C6B C5B C11B C14B 56.7(3) . . . . ? C4B C5B C11B C13B 116.1(3) . . . . ? C6B C5B C11B C13B -62.9(3) . . . . ? C6B C1B C15B C17B -87.5(2) . . . . ? C2B C1B C15B C17B 90.6(2) . . . . ? C6B C1B C15B C16B 40.8(3) . . . . ? C2B C1B C15B C16B -141.1(2) . . . . ? C1B C15B C17B C22B 85.1(2) . . . . ? C16B C15B C17B C22B -43.4(3) . . . . ? C1B C15B C17B C18B -93.5(2) . . . . ? C16B C15B C17B C18B 138.0(2) . . . . ? Na1 O2B C18B C19B 106.2(2) . . . . ? Na2 O2B C18B C19B -72.8(2) . . . . ? Na1 O2B C18B C17B -74.7(2) . . . . ? Na2 O2B C18B C17B 106.37(18) . . . . ? C22B C17B C18B O2B -170.76(18) . . . . ? C15B C17B C18B O2B 7.8(3) . . . . ? C22B C17B C18B C19B 8.4(3) . . . . ? C15B C17B C18B C19B -173.01(18) . . . . ? O2B C18B C19B C20B 170.42(19) . . . . ? C17B C18B C19B C20B -8.7(3) . . . . ? O2B C18B C19B C23B -9.2(3) . . . . ? C17B C18B C19B C23B 171.7(2) . . . . ? C18B C19B C20B C21B 3.0(3) . . . . ? C23B C19B C20B C21B -177.4(2) . . . . ? C19B C20B C21B C22B 3.3(3) . . . . ? C19B C20B C21B C27B -176.3(2) . . . . ? C20B C21B C22B C17B -3.7(3) . . . . ? C27B C21B C22B C17B 175.8(2) . . . . ? C18B C17B C22B C21B -2.1(3) . . . . ? C15B C17B C22B C21B 179.32(19) . . . . ? C20B C19B C23B C24B -117.8(7) . . . . ? C18B C19B C23B C24B 61.8(7) . . . . ? C20B C19B C23B C26B 6.5(5) . . . . ? C18B C19B C23B C26B -173.8(5) . . . . ? C20B C19B C23B C25B 118.6(7) . . . . ? C18B C19B C23B C25B -61.8(7) . . . . ? C22B C21B C27B C28B -114.8(9) . . . . ? C20B C21B C27B C28B 64.7(9) . . . . ? C22B C21B C27B C30B 116.3(5) . . . . ? C20B C21B C27B C30B -64.2(5) . . . . ? C22B C21B C27B C29B 11.1(5) . . . . ? C20B C21B C27B C29B -169.4(4) . . . . ? O2B Na1 O1TA C4TA -19.7(4) . . . . ? O1TC Na1 O1TA C4TA 81.1(4) . . . . ? O1A Na1 O1TA C4TA -135.9(4) . . . . ? C2A Na1 O1TA C4TA -144.6(4) . . . . ? Na2 Na1 O1TA C4TA -60.7(4) . . . . ? O2B Na1 O1TA C1TA 164.8(3) . . . . ? O1TC Na1 O1TA C1TA -94.4(3) . . . . ? O1A Na1 O1TA C1TA 48.6(3) . . . . ? C2A Na1 O1TA C1TA 39.9(3) . . . . ? Na2 Na1 O1TA C1TA 123.8(3) . . . . ? C4TA O1TA C1TA C2TA -29.2(4) . . . . ? Na1 O1TA C1TA C2TA 147.0(2) . . . . ? O1TA C1TA C2TA C3TA 27.4(4) . . . . ? C1TA C2TA C3TA C4TA -15.7(5) . . . . ? C1TA O1TA C4TA C3TA 19.1(6) . . . . ? Na1 O1TA C4TA C3TA -157.2(3) . . . . ? C2TA C3TA C4TA O1TA -1.5(6) . . . . ? O2A Na2 O1TB C1TB -10.4(3) . . . . ? O2B Na2 O1TB C1TB 130.2(3) . . . . ? O1B Na2 O1TB C1TB -166.3(3) . . . . ? Na1 Na2 O1TB C1TB 141.5(3) . . . . ? O2A Na2 O1TB C4TB -173.2(2) . . . . ? O2B Na2 O1TB C4TB -32.7(2) . . . . ? O1B Na2 O1TB C4TB 30.9(2) . . . . ? Na1 Na2 O1TB C4TB -21.4(3) . . . . ? C4TB O1TB C1TB C2TB 5.5(4) . . . . ? Na2 O1TB C1TB C2TB -158.5(3) . . . . ? O1TB C1TB C2TB C3TB -2.1(5) . . . . ? C1TB C2TB C3TB C4TB -2.1(6) . . . . ? C2TB C3TB C4TB O1TB 5.6(6) . . . . ? C1TB O1TB C4TB C3TB -6.9(5) . . . . ? Na2 O1TB C4TB C3TB 160.0(3) . . . . ? O2B Na1 O1TC C4TC -42.4(3) . . . . ? O1A Na1 O1TC C4TC 72.7(3) . . . . ? O1TA Na1 O1TC C4TC -171.7(3) . . . . ? C2A Na1 O1TC C4TC 106.5(3) . . . . ? Na2 Na1 O1TC C4TC -42.6(3) . . . . ? O2B Na1 O1TC C1TC 151.7(3) . . . . ? O1A Na1 O1TC C1TC -93.1(4) . . . . ? O1TA Na1 O1TC C1TC 22.4(4) . . . . ? C2A Na1 O1TC C1TC -59.4(4) . . . . ? Na2 Na1 O1TC C1TC 151.5(3) . . . . ? C4TC O1TC C1TC C2TC 4.5(6) . . . . ? Na1 O1TC C1TC C2TC 172.7(3) . . . . ? O1TC C1TC C2TC C3TC 11.0(6) . . . . ? C1TC C2TC C3TC C4TC -20.8(5) . . . . ? C1TC O1TC C4TC C3TC -17.4(4) . . . . ? Na1 O1TC C4TC C3TC 175.0(2) . . . . ? C2TC C3TC C4TC O1TC 23.5(4) . . . . ? C6 C1 C2 C3 0.1 . . . . ? C7 C1 C2 C3 -178.8 . . . . ? C1 C2 C3 C4 -0.2 . . . . ? C2 C3 C4 C5 0.2 . . . . ? C3 C4 C5 C6 -0.1 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C2 C1 C6 C5 0.0 . . . . ? C7 C1 C6 C5 178.8 . . . . ? C6' C1' C2' C3' 0.1 . . . . ? C7' C1' C2' C3' -178.8 . . . . ? C1' C2' C3' C4' -0.2 . . . . ? C2' C3' C4' C5' 0.2 . . . . ? C3' C4' C5' C6' -0.1 . . . . ? C4' C5' C6' C1' 0.0 . . . . ? C2' C1' C6' C5' 0.0 . . . . ? C7' C1' C6' C5' 178.8 . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.357 _refine_diff_density_min -0.542 _refine_diff_density_rms 0.046