#======================================================================= data_global _audit_update_record ; 2014-05-27 # Formatted by publCIF ; #======================================================================= _audit_creation_method 'Jana2006 Version : 02/10/2013' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Title (type here to add) ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address ? # name ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; _publ_section_comment ; (type here to add) ; _publ_section_introduction ? _publ_section_experimental ? _publ_section_exptl_prep ; (type here to add preparation details) ; _publ_section_exptl_refinement ; (type here to add refinement details) ; _publ_section_exptl_solution ? _publ_section_discussion ? _publ_section_acknowledgements ; (type here to add acknowledgements) ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103. # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479--480. # enable this reference if X-SHAPE wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876--881. ; _publ_section_figure_captions ; ; _publ_section_table_legends ? #======================================================================= data_I _atom_sites_solution_hydrogens difmap #Added by publCIF _atom_sites_solution_secondary difmap #Added by publCIF _atom_sites_solution_primary direct #Added by publCIF _refine_ls_matrix_type full #Added by publCIF #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'H8 Na6 O22 S4 U1' _chemical_formula_weight 864.3 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ycb' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.8005(3) _cell_length_b 9.7183(3) _cell_length_c 20.8263(6) _cell_angle_alpha 90 _cell_angle_beta 98.794(2) _cell_angle_gamma 90 _cell_volume 1960.27(10) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 4 _cell_measurement_reflns_used 7547 _cell_measurement_theta_min 3.23 _cell_measurement_theta_max 27.68 _cell_measurement_temperature 293 _cell_special_details ? _exptl_crystal_density_diffrn 2.9275 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1624 _exptl_absorpt_coefficient_mu 8.947 _exptl_crystal_description '' _exptl_crystal_size_max 0.068 _exptl_crystal_size_mid 0.062 _exptl_crystal_size_min 0.057 _exptl_crystal_size_rad ? _exptl_crystal_colour '' _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.583 _exptl_absorpt_correction_T_max 0.642 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_area_resol_mean 10.3784 _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 3996 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 27.79 _diffrn_reflns_theta_full 25.6 _diffrn_measured_fraction_theta_max 0.86 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_unetI/netI 0.0307 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 3996 _reflns_number_gt 3373 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0211 _refine_ls_wR_factor_gt 0.0441 _refine_ls_R_factor_all 0.0292 _refine_ls_wR_factor_ref 0.0468 _refine_ls_goodness_of_fit_ref 1.09 _refine_ls_goodness_of_fit_gt 1.13 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 3996 _refine_ls_number_parameters 325 _refine_ls_number_restraints 8 _refine_ls_number_constraints 8 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 0.92 _refine_diff_density_min -0.62 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' U -9.6767 9.6646 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param H5 . O6 . 0.9 0.03 H6 . O6 . 0.9 0.03 H1 . O5 . 0.9 0.03 H2 . O5 . 0.9 0.03 O13 . H3 . 0.9 0.03 O13 . H7 . 0.9 0.03 O8 . H4 . 0.9 0.03 O8 . H8 . 0.9 0.03 loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group U1 U -0.003999(14) 0.202294(15) 0.102501(6) Uani 0.01250(5) 4 1 d . . . S1 S -0.16747(10) 0.54663(11) 0.11630(5) Uani 0.0162(3) 4 1 d . . . S2 S -0.22606(10) -0.00982(11) 0.12470(5) Uani 0.0144(3) 4 1 d . . . S3 S 0.26729(10) 0.45862(11) 0.10618(5) Uani 0.0141(3) 4 1 d . . . O1 O 0.0503(3) 0.2259(3) 0.18670(13) Uani 0.0217(10) 4 1 d . . . O2 O -0.0563(3) 0.1847(3) 0.01755(13) Uani 0.0249(10) 4 1 d . . . Na1 Na -0.09539(17) 0.19823(18) -0.10243(8) Uani 0.0231(5) 4 1 d . . . O3 O -0.0767(3) -0.0314(3) 0.12034(13) Uani 0.0209(10) 4 1 d . . . S4 S 0.33543(10) 0.03759(11) 0.12038(5) Uani 0.0148(3) 4 1 d . . . O4 O 0.4128(3) 0.1230(3) 0.08126(13) Uani 0.0240(10) 4 1 d . . . O5 O 0.5200(3) -0.3115(3) 0.17817(14) Uani 0.0244(11) 4 1 d . . . Na2 Na 0.73146(17) -0.26263(19) 0.24481(8) Uani 0.0264(6) 4 1 d . . . Na3 Na 0.30977(19) 0.27064(19) -0.00964(8) Uani 0.0294(6) 4 1 d . . . O6 O 0.4143(4) -0.1518(4) 0.28799(15) Uani 0.0334(12) 4 1 d . . . Na4 Na 0.40613(17) -0.18338(18) 0.40057(8) Uani 0.0244(6) 4 1 d . . . Na5 Na 0.3505(2) -0.3761(2) 0.24641(9) Uani 0.0404(7) 4 1 d . . . O7 O -0.2385(3) 0.1436(3) 0.12052(13) Uani 0.0191(9) 4 1 d . . . O8 O -0.1296(4) 0.2529(6) -0.21567(18) Uani 0.0569(18) 4 1 d . . . O9 O 0.3857(3) 0.4425(3) 0.07210(12) Uani 0.0187(9) 4 1 d . . . O10 O 0.2087(3) 0.5943(3) 0.09525(17) Uani 0.0365(12) 4 1 d . . . Na6 Na 0 0.5 0 Uani 0.0317(9) 2 1 d . . . O11 O 0.3708(3) 0.0713(3) 0.18895(13) Uani 0.0316(11) 4 1 d . . . O12 O 0.3557(3) -0.1081(3) 0.10831(13) Uani 0.0253(10) 4 1 d . . . O13 O 0.4328(3) -0.2069(3) 0.51382(15) Uani 0.0254(11) 4 1 d . . . O14 O 0.1601(3) 0.3573(3) 0.07533(13) Uani 0.0215(10) 4 1 d . . . O15 O -0.3122(3) -0.0735(3) 0.07019(13) Uani 0.0252(10) 4 1 d . . . O16 O -0.3172(3) 0.5511(3) 0.09669(14) Uani 0.0276(11) 4 1 d . . . O17 O 0.1846(3) 0.0631(3) 0.09878(15) Uani 0.0300(11) 4 1 d . . . O18 O 0.3032(3) 0.4246(3) 0.17472(13) Uani 0.0270(11) 4 1 d . . . Na7 Na -0.5 0 0 Uani 0.0958(18) 2 1 d . . . O19 O -0.1232(3) 0.4061(3) 0.09776(16) Uani 0.0357(12) 4 1 d . . . O20 O -0.2590(3) -0.0556(3) 0.18601(13) Uani 0.0295(11) 4 1 d . . . O21 O -0.1022(3) 0.6435(3) 0.07734(14) Uani 0.0242(10) 4 1 d . . . O22 O -0.1281(3) 0.5698(4) 0.18509(14) Uani 0.0438(14) 4 1 d . . . H1 H 0.483(5) -0.241(4) 0.160(2) Uiso 0.0293 4 1 d . . . H2 H 0.546(5) -0.369(4) 0.1523(19) Uiso 0.0293 4 1 d . . . H3 H 0.424(5) -0.125(3) 0.526(2) Uiso 0.0305 4 1 d . . . H4 H -0.055(5) 0.294(6) -0.222(3) Uiso 0.0682 4 1 d . . . H5 H 0.506(3) -0.130(5) 0.294(2) Uiso 0.04 4 1 d . . . H6 H 0.375(5) -0.085(4) 0.267(2) Uiso 0.04 4 1 d . . . H7 H 0.388(5) -0.261(4) 0.534(2) Uiso 0.0305 4 1 d . . . H8 H -0.104(7) 0.181(5) -0.237(3) Uiso 0.0682 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 U1 U 0.01144(9) 0.01140(9) 0.01459(8) -0.00010(7) 0.00170(5) 0.00176(6) S1 S 0.0147(5) 0.0154(6) 0.0188(5) 0.0023(4) 0.0033(4) -0.0005(4) S2 S 0.0138(5) 0.0121(5) 0.0173(5) -0.0017(4) 0.0027(4) 0.0000(4) S3 S 0.0121(5) 0.0114(5) 0.0188(5) -0.0007(4) 0.0030(4) -0.0009(4) O1 O 0.0206(16) 0.0251(19) 0.0195(15) -0.0014(13) 0.0038(11) -0.0021(13) O2 O 0.0237(17) 0.030(2) 0.0208(15) -0.0062(14) 0.0014(12) 0.0005(13) Na1 Na 0.0249(9) 0.0181(9) 0.0260(9) 0.0035(8) 0.0028(7) -0.0019(7) O3 O 0.0151(15) 0.0145(16) 0.0332(17) 0.0029(12) 0.0045(12) 0.0012(13) S4 S 0.0154(5) 0.0125(5) 0.0167(5) 0.0022(4) 0.0035(4) -0.0012(4) O4 O 0.0225(16) 0.0252(19) 0.0255(16) -0.0021(14) 0.0075(12) 0.0039(13) O5 O 0.0282(18) 0.023(2) 0.0215(17) 0.0044(15) 0.0026(13) 0.0010(13) Na2 Na 0.0246(10) 0.0292(11) 0.0240(9) -0.0030(8) -0.0006(7) 0.0052(8) Na3 Na 0.0377(11) 0.0235(11) 0.0240(9) 0.0116(8) -0.0055(7) -0.0056(8) O6 O 0.042(2) 0.027(2) 0.0302(19) -0.0022(17) 0.0021(15) 0.0015(15) Na4 Na 0.0237(9) 0.0249(11) 0.0237(9) -0.0073(8) 0.0002(7) 0.0004(7) Na5 Na 0.0578(13) 0.0269(12) 0.0407(11) -0.0079(10) 0.0205(9) -0.0089(9) O7 O 0.0145(15) 0.0121(16) 0.0316(16) 0.0004(12) 0.0057(12) 0.0001(12) O8 O 0.040(2) 0.103(4) 0.030(2) 0.004(2) 0.0129(17) 0.009(2) O9 O 0.0163(15) 0.0199(17) 0.0210(15) 0.0012(12) 0.0068(11) -0.0009(12) O10 O 0.0311(19) 0.0146(18) 0.067(2) 0.0082(15) 0.0157(16) 0.0040(16) Na6 Na 0.0331(15) 0.0385(17) 0.0254(13) 0.0171(13) 0.0108(10) 0.0124(12) O11 O 0.047(2) 0.030(2) 0.0170(16) 0.0035(16) 0.0037(13) -0.0031(13) O12 O 0.0308(18) 0.0131(16) 0.0313(17) 0.0069(14) 0.0025(13) -0.0038(13) O13 O 0.0332(19) 0.0211(18) 0.0247(17) -0.0014(16) 0.0128(13) -0.0012(14) O14 O 0.0207(16) 0.0239(18) 0.0193(15) -0.0102(13) 0.0016(11) 0.0006(13) O15 O 0.0213(16) 0.0223(19) 0.0301(17) 0.0005(14) -0.0020(12) -0.0108(13) O16 O 0.0152(16) 0.033(2) 0.0353(18) 0.0031(14) 0.0065(12) 0.0012(15) O17 O 0.0198(17) 0.027(2) 0.0433(19) 0.0031(14) 0.0057(13) -0.0042(15) O18 O 0.0287(18) 0.035(2) 0.0178(15) -0.0098(15) 0.0043(12) -0.0015(13) Na7 Na 0.071(2) 0.157(4) 0.0460(19) 0.090(3) -0.0320(17) -0.058(2) O19 O 0.033(2) 0.0142(18) 0.057(2) 0.0061(15) -0.0011(15) -0.0020(16) O20 O 0.0390(19) 0.028(2) 0.0235(16) -0.0057(15) 0.0117(13) 0.0081(14) O21 O 0.0233(17) 0.0183(17) 0.0319(17) -0.0042(14) 0.0070(13) 0.0056(13) O22 O 0.043(2) 0.068(3) 0.0202(17) -0.003(2) 0.0031(14) -0.0037(17) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag U1 O1 . . 1.768(2) ? U1 O2 . . 1.774(2) ? U1 O3 . . 2.426(3) ? U1 O7 . . 2.452(3) ? U1 O14 . . 2.336(3) ? U1 O17 . . 2.301(3) ? U1 O19 . . 2.294(3) ? S1 O16 . . 1.462(3) ? S1 O19 . . 1.501(3) ? S1 O21 . . 1.454(3) ? S1 O22 . . 1.444(2) ? S2 O3 . . 1.496(3) ? S2 O7 . . 1.497(3) ? S2 O15 . . 1.446(3) ? S2 O20 . . 1.434(3) ? S3 O9 . . 1.458(3) ? S3 O10 . . 1.443(3) ? S3 O14 . . 1.510(3) ? S3 O18 . . 1.454(2) ? S3 H3 . 4_554 2.92(4) ? S3 H5 . 2_655 2.93(3) ? O1 Na2 . 2_655 2.385(3) ? O1 O8 . 4_555 2.895(5) ? O1 O14 . . 2.989(4) ? O1 O17 . . 2.885(4) ? O1 O19 . . 2.902(4) ? O1 H4 . 4_555 2.31(6) ? O1 H8 . 4_555 2.52(7) ? O2 Na1 . . 2.472(3) ? O2 O14 . . 2.825(4) ? O2 O17 . . 2.935(4) ? O2 O19 . . 2.862(4) ? Na1 O3 . 3_555 2.409(4) ? Na1 O8 . . 2.391(5) ? Na1 O10 . 3_565 2.318(4) ? Na1 O12 . 3_555 2.682(4) ? Na1 O17 . 3_555 2.690(4) ? Na1 O21 . 3_565 2.466(3) ? Na1 H4 . . 2.74(6) ? Na1 H8 . . 2.80(6) ? O3 O7 . . 2.326(4) ? O3 O15 . . 2.418(4) ? O3 O17 . . 2.820(4) ? O3 O20 . . 2.422(4) ? S4 O4 . . 1.454(3) ? S4 O11 . . 1.453(2) ? S4 O12 . . 1.457(3) ? S4 O17 . . 1.498(3) ? O4 Na3 . . 2.466(3) ? O4 Na4 . 2_655 2.574(3) ? O4 O11 . . 2.393(3) ? O4 O12 . . 2.402(4) ? O4 O17 . . 2.392(4) ? O4 Na7 . 1_655 2.338(3) ? O5 Na2 . . 2.360(3) ? O5 Na5 . . 2.428(3) ? O5 O12 . . 2.811(4) ? O5 O16 . 1_645 2.835(4) ? O5 H1 . . 0.84(4) ? O5 H2 . . 0.85(4) ? Na2 O11 . 2_645 2.437(3) ? Na2 O18 . 2_645 2.532(3) ? Na2 O20 . 1_655 2.364(3) ? Na2 O22 . 1_645 2.572(4) ? Na2 H1 . . 2.79(4) ? Na2 H2 . . 2.65(4) ? Na2 H5 . . 2.88(4) ? Na3 O9 . . 2.420(3) ? Na3 O13 . 2_655 2.547(4) ? Na3 O14 . . 2.605(3) ? Na3 O15 . 3_555 2.296(3) ? Na3 O16 . 3_565 2.517(3) ? Na3 O21 . 3_565 2.438(3) ? Na3 H3 . 2_655 2.87(5) ? O6 Na4 . . 2.378(5) ? O6 Na5 . . 2.393(4) ? O6 O11 . . 2.979(5) ? O6 O18 . 2_645 2.857(5) ? O6 H1 . . 2.98(4) ? O6 H5 . . 0.91(3) ? O6 H6 . . 0.84(4) ? Na4 O7 . 2_545 2.345(3) ? Na4 O9 . 2_645 2.373(3) ? Na4 O13 . . 2.344(3) ? Na4 O16 . 2_545 2.444(4) ? Na4 O19 . 2_545 2.911(4) ? Na4 H3 . . 2.65(4) ? Na4 H5 . . 2.61(4) ? Na4 H6 . . 2.91(4) ? Na4 H7 . . 2.91(4) ? Na5 O8 . 3_555 2.471(5) ? Na5 O11 . 2_645 2.900(3) ? Na5 O18 . 1_545 2.446(3) ? Na5 O20 . 2_545 2.493(3) ? Na5 H1 . . 2.71(5) ? Na5 H2 . . 2.95(5) ? Na5 H4 . 3_555 2.97(5) ? Na5 H5 . . 2.93(4) ? Na5 H6 . . 2.87(4) ? O7 O15 . . 2.416(4) ? O7 O19 . . 2.859(4) ? O7 O20 . . 2.394(4) ? O8 H4 . . 0.86(5) ? O8 H6 . 3_555 2.97(4) ? O8 H8 . . 0.88(6) ? O9 O10 . . 2.382(4) ? O9 O13 . 4_554 2.909(4) ? O9 O14 . . 2.371(4) ? O9 O18 . . 2.404(3) ? O9 H2 . 1_565 2.79(4) ? O9 H3 . 4_554 2.08(3) ? O9 H5 . 2_655 2.91(4) ? O10 Na6 . . 2.777(3) ? O10 O14 . . 2.376(4) ? O10 O18 . . 2.419(4) ? O10 H3 . 4_554 2.75(5) ? O10 H7 . 4_554 2.83(5) ? Na6 O14 . . 2.468(3) ? Na6 O14 . 3_565 2.468(3) ? Na6 O19 . . 2.682(4) ? Na6 O19 . 3_565 2.682(4) ? Na6 O21 . . 2.456(3) ? Na6 O21 . 3_565 2.456(3) ? O11 O12 . . 2.409(4) ? O11 O17 . . 2.410(3) ? O11 H6 . . 2.22(4) ? O12 O13 . 4_544 2.852(4) ? O12 O17 . . 2.349(4) ? O12 H1 . . 1.99(4) ? O12 H7 . 4_544 2.06(4) ? O13 Na7 . 2_545 2.948(3) ? O13 H3 . . 0.84(3) ? O13 H7 . . 0.84(5) ? O14 O17 . . 2.904(4) ? O14 O18 . . 2.407(3) ? O14 O19 . . 2.924(4) ? O15 Na7 . . 2.283(3) ? O15 O20 . . 2.395(3) ? O16 O19 . . 2.364(4) ? O16 O21 . . 2.381(4) ? O16 O22 . . 2.411(3) ? O16 H2 . 1_465 2.05(5) ? O16 H3 . 4_454 2.82(4) ? O18 H5 . 2_655 1.96(3) ? Na7 H7 . 2_555 2.71(4) ? Na7 H7 . 4_444 2.71(4) ? O19 O21 . . 2.361(4) ? O19 O22 . . 2.422(5) ? O21 O22 . . 2.407(3) ? O22 H4 . 3_565 2.27(5) ? O22 H8 . 4_555 2.92(5) ? H1 H2 . . 1.41(6) ? H1 H5 . . 2.97(6) ? H1 H7 . 4_544 2.65(6) ? H2 H3 . 4_544 2.71(6) ? H2 H5 . 2_645 2.85(6) ? H2 H6 . 2_645 2.73(6) ? H2 H7 . 4_544 2.98(6) ? H3 H7 . . 1.38(5) ? H4 H8 . . 1.22(8) ? H5 H6 . . 1.39(6) ? H6 H8 . 3_555 2.79(8) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 U1 O2 . . . 177.92(13) ? O1 U1 O3 . . . 91.19(11) ? O1 U1 O7 . . . 91.47(11) ? O1 U1 O14 . . . 92.46(11) ? O1 U1 O17 . . . 89.31(11) ? O1 U1 O19 . . . 90.25(14) ? O2 U1 O3 . . . 90.89(11) ? O2 U1 O7 . . . 89.75(11) ? O2 U1 O14 . . . 85.68(11) ? O2 U1 O17 . . . 91.20(11) ? O2 U1 O19 . . . 88.46(14) ? O3 U1 O7 . . . 56.96(10) ? O3 U1 O14 . . . 150.48(10) ? O3 U1 O17 . . . 73.20(10) ? O3 U1 O19 . . . 130.95(11) ? O7 U1 O14 . . . 152.06(10) ? O7 U1 O17 . . . 130.15(10) ? O7 U1 O19 . . . 73.99(10) ? O14 U1 O17 . . . 77.56(10) ? O14 U1 O19 . . . 78.34(11) ? O17 U1 O19 . . . 155.85(11) ? O16 S1 O19 . . . 105.83(17) ? O16 S1 O21 . . . 109.46(16) ? O16 S1 O22 . . . 112.16(16) ? O19 S1 O21 . . . 106.0(2) ? O19 S1 O22 . . . 110.7(2) ? O21 S1 O22 . . . 112.30(18) ? O3 S2 O7 . . . 101.98(17) ? O3 S2 O15 . . . 110.55(16) ? O3 S2 O20 . . . 111.49(15) ? O7 S2 O15 . . . 110.37(15) ? O7 S2 O20 . . . 109.49(16) ? O15 S2 O20 . . . 112.47(17) ? O9 S3 O10 . . . 110.4(2) ? O9 S3 O14 . . . 106.03(16) ? O9 S3 O18 . . . 111.23(16) ? O9 S3 H3 . . 4_554 41.8(8) ? O9 S3 H5 . . 2_655 75.0(8) ? O10 S3 O14 . . . 107.11(17) ? O10 S3 O18 . . . 113.2(2) ? O10 S3 H3 . . 4_554 68.6(8) ? O10 S3 H5 . . 2_655 128.4(9) ? O14 S3 O18 . . . 108.54(16) ? O14 S3 H3 . . 4_554 120.6(8) ? O14 S3 H5 . . 2_655 120.9(9) ? O18 S3 H3 . . 4_554 128.1(8) ? O18 S3 H5 . . 2_655 36.3(8) ? H3 S3 H5 4_554 . 2_655 99.2(12) ? U1 O1 Na2 . . 2_655 134.89(16) ? U1 O1 O8 . . 4_555 125.62(15) ? U1 O1 O14 . . . 51.32(8) ? U1 O1 O17 . . . 52.90(8) ? U1 O1 O19 . . . 52.22(10) ? U1 O1 H4 . . 4_555 134.6(12) ? U1 O1 H8 . . 4_555 123.6(14) ? Na2 O1 O8 2_655 . 4_555 99.40(11) ? Na2 O1 O14 2_655 . . 92.75(11) ? Na2 O1 O17 2_655 . . 87.18(11) ? Na2 O1 O19 2_655 . . 137.53(14) ? Na2 O1 H4 2_655 . 4_555 89.1(12) ? Na2 O1 H8 2_655 . 4_555 100.1(14) ? O8 O1 O14 4_555 . . 147.66(16) ? O8 O1 O17 4_555 . . 150.52(17) ? O8 O1 O19 4_555 . . 92.56(15) ? O8 O1 H4 4_555 . 4_555 14.0(13) ? O8 O1 H8 4_555 . 4_555 17.1(12) ? O14 O1 O17 . . . 59.23(9) ? O14 O1 O19 . . . 59.50(10) ? O14 O1 H4 . . 4_555 159.3(14) ? O14 O1 H8 . . 4_555 131.1(12) ? O17 O1 O19 . . . 101.87(11) ? O17 O1 H4 . . 4_555 141.5(14) ? O17 O1 H8 . . 4_555 166.4(12) ? O19 O1 H4 . . 4_555 106.5(13) ? O19 O1 H8 . . 4_555 80.6(13) ? H4 O1 H8 4_555 . 4_555 28.8(18) ? U1 O2 Na1 . . . 168.39(17) ? U1 O2 O14 . . . 55.54(9) ? U1 O2 O17 . . . 51.62(8) ? U1 O2 O19 . . . 53.25(10) ? Na1 O2 O14 . . . 112.92(12) ? Na1 O2 O17 . . . 126.23(13) ? Na1 O2 O19 . . . 122.45(14) ? O14 O2 O17 . . . 60.53(9) ? O14 O2 O19 . . . 61.88(10) ? O17 O2 O19 . . . 101.63(11) ? O2 Na1 O3 . . 3_555 96.68(10) ? O2 Na1 O8 . . . 170.18(18) ? O2 Na1 O10 . . 3_565 88.99(14) ? O2 Na1 O12 . . 3_555 91.61(10) ? O2 Na1 O17 . . 3_555 85.55(10) ? O2 Na1 O21 . . 3_565 79.82(10) ? O2 Na1 H4 . . . 156.0(11) ? O2 Na1 H8 . . . 170.4(12) ? O3 Na1 O8 3_555 . . 89.60(14) ? O3 Na1 O10 3_555 . 3_565 161.64(14) ? O3 Na1 O12 3_555 . 3_555 117.18(12) ? O3 Na1 O17 3_555 . 3_555 66.88(11) ? O3 Na1 O21 3_555 . 3_565 84.66(11) ? O3 Na1 H4 3_555 . . 83.5(11) ? O3 Na1 H8 3_555 . . 73.7(12) ? O8 Na1 O10 . . 3_565 82.78(18) ? O8 Na1 O12 . . 3_555 92.22(12) ? O8 Na1 O17 . . 3_555 103.91(15) ? O8 Na1 O21 . . 3_565 93.31(14) ? O8 Na1 H4 . . . 17.6(10) ? O8 Na1 H8 . . . 17.5(11) ? O10 Na1 O12 3_565 . 3_555 79.94(11) ? O10 Na1 O17 3_565 . 3_555 131.17(13) ? O10 Na1 O21 3_565 . 3_565 79.16(12) ? O10 Na1 H4 3_565 . . 84.3(12) ? O10 Na1 H8 3_565 . . 100.1(11) ? O12 Na1 O17 3_555 . 3_555 51.85(10) ? O12 Na1 O21 3_555 . 3_565 157.51(12) ? O12 Na1 H4 3_555 . . 109.7(10) ? O12 Na1 H8 3_555 . . 93.0(14) ? O17 Na1 O21 3_555 . 3_565 146.19(12) ? O17 Na1 H4 3_555 . . 116.0(12) ? O17 Na1 H8 3_555 . . 90.7(11) ? O21 Na1 H4 3_565 . . 76.3(11) ? O21 Na1 H8 3_565 . . 98.8(13) ? H4 Na1 H8 . . . 25.4(16) ? U1 O3 S2 . . . 101.02(15) ? U1 O3 Na1 . . 3_555 112.18(13) ? U1 O3 O7 . . . 62.09(10) ? U1 O3 O15 . . . 112.07(12) ? U1 O3 O17 . . . 51.37(8) ? U1 O3 O20 . . . 115.88(13) ? S2 O3 Na1 . . 3_555 144.98(18) ? S2 O3 O7 . . . 39.03(11) ? S2 O3 O15 . . . 34.05(9) ? S2 O3 O17 . . . 152.28(18) ? S2 O3 O20 . . . 33.44(9) ? Na1 O3 O7 3_555 . . 170.42(13) ? Na1 O3 O15 3_555 . . 117.66(13) ? Na1 O3 O17 3_555 . . 61.34(10) ? Na1 O3 O20 3_555 . . 128.04(14) ? O7 O3 O15 . . . 61.21(12) ? O7 O3 O17 . . . 113.46(14) ? O7 O3 O20 . . . 60.53(12) ? O15 O3 O17 . . . 144.75(12) ? O15 O3 O20 . . . 59.30(10) ? O17 O3 O20 . . . 152.56(12) ? O4 S4 O11 . . . 110.74(16) ? O4 S4 O12 . . . 111.18(17) ? O4 S4 O17 . . . 108.22(16) ? O11 S4 O12 . . . 111.72(15) ? O11 S4 O17 . . . 109.49(16) ? O12 S4 O17 . . . 105.27(17) ? S4 O4 Na3 . . . 125.07(17) ? S4 O4 Na4 . . 2_655 137.89(13) ? S4 O4 O11 . . . 34.61(9) ? S4 O4 O12 . . . 34.45(10) ? S4 O4 O17 . . . 36.50(10) ? S4 O4 Na7 . . 1_655 113.15(16) ? Na3 O4 Na4 . . 2_655 83.08(10) ? Na3 O4 O11 . . . 137.11(15) ? Na3 O4 O12 . . . 129.88(13) ? Na3 O4 O17 . . . 88.63(12) ? Na3 O4 Na7 . . 1_655 83.87(8) ? Na4 O4 O11 2_655 . . 103.27(11) ? Na4 O4 O12 2_655 . . 146.00(13) ? Na4 O4 O17 2_655 . . 142.67(15) ? Na4 O4 Na7 2_655 . 1_655 99.19(11) ? O11 O4 O12 . . . 60.32(11) ? O11 O4 O17 . . . 60.50(11) ? O11 O4 Na7 . . 1_655 134.83(15) ? O12 O4 O17 . . . 58.68(12) ? O12 O4 Na7 . . 1_655 79.37(11) ? O17 O4 Na7 . . 1_655 116.08(12) ? Na2 O5 Na5 . . . 109.04(10) ? Na2 O5 O12 . . . 123.02(14) ? Na2 O5 O16 . . 1_645 85.56(11) ? Na2 O5 H1 . . . 112(3) ? Na2 O5 H2 . . . 101(3) ? Na5 O5 O12 . . . 95.50(12) ? Na5 O5 O16 . . 1_645 136.60(14) ? Na5 O5 H1 . . . 101(3) ? Na5 O5 H2 . . . 120(3) ? O12 O5 O16 . . 1_645 110.57(10) ? O12 O5 H1 . . . 11(3) ? O12 O5 H2 . . . 110(3) ? O16 O5 H1 1_645 . . 111(3) ? O16 O5 H2 1_645 . . 18(3) ? H1 O5 H2 . . . 114(4) ? O1 Na2 O5 2_645 . . 165.69(14) ? O1 Na2 O11 2_645 . 2_645 92.24(11) ? O1 Na2 O18 2_645 . 2_645 80.60(10) ? O1 Na2 O20 2_645 . 1_655 104.30(12) ? O1 Na2 O22 2_645 . 1_645 76.26(10) ? O1 Na2 H1 2_645 . . 176.9(9) ? O1 Na2 H2 2_645 . . 150.4(9) ? O1 Na2 H5 2_645 . . 118.4(7) ? O5 Na2 O11 . . 2_645 78.41(10) ? O5 Na2 O18 . . 2_645 109.82(12) ? O5 Na2 O20 . . 1_655 88.13(11) ? O5 Na2 O22 . . 1_645 94.30(11) ? O5 Na2 H1 . . . 16.1(8) ? O5 Na2 H2 . . . 18.3(10) ? O5 Na2 H5 . . . 69.3(7) ? O11 Na2 O18 2_645 . 2_645 89.56(11) ? O11 Na2 O20 2_645 . 1_655 155.38(14) ? O11 Na2 O22 2_645 . 1_645 98.70(12) ? O11 Na2 H1 2_645 . . 90.8(9) ? O11 Na2 H2 2_645 . . 81.9(9) ? O11 Na2 H5 2_645 . . 72.0(9) ? O18 Na2 O20 2_645 . 1_655 75.61(10) ? O18 Na2 O22 2_645 . 1_645 155.66(12) ? O18 Na2 H1 2_645 . . 99.9(9) ? O18 Na2 H2 2_645 . . 128.0(10) ? O18 Na2 H5 2_645 . . 41.8(8) ? O20 Na2 O22 1_655 . 1_645 102.83(12) ? O20 Na2 H1 1_655 . . 73.0(9) ? O20 Na2 H2 1_655 . . 91.8(9) ? O20 Na2 H5 1_655 . . 84.1(9) ? O22 Na2 H1 1_645 . . 102.8(9) ? O22 Na2 H2 1_645 . . 76.0(10) ? O22 Na2 H5 1_645 . . 162.2(8) ? H1 Na2 H2 . . . 29.9(12) ? H1 Na2 H5 . . . 63.1(12) ? H2 Na2 H5 . . . 87.5(13) ? O4 Na3 O9 . . . 79.37(10) ? O4 Na3 O13 . . 2_655 77.57(10) ? O4 Na3 O14 . . . 82.73(10) ? O4 Na3 O15 . . 3_555 84.22(10) ? O4 Na3 O16 . . 3_565 154.20(13) ? O4 Na3 O21 . . 3_565 148.27(13) ? O4 Na3 H3 . . 2_655 91.4(7) ? O9 Na3 O13 . . 2_655 76.41(10) ? O9 Na3 O14 . . . 56.18(10) ? O9 Na3 O15 . . 3_555 159.19(13) ? O9 Na3 O16 . . 3_565 89.54(10) ? O9 Na3 O21 . . 3_565 108.05(12) ? O9 Na3 H3 . . 2_655 69.6(8) ? O13 Na3 O14 2_655 . . 131.22(10) ? O13 Na3 O15 2_655 . 3_555 87.68(12) ? O13 Na3 O16 2_655 . 3_565 77.21(10) ? O13 Na3 O21 2_655 . 3_565 133.97(11) ? O13 Na3 H3 2_655 . 2_655 16.6(7) ? O14 Na3 O15 . . 3_555 134.20(13) ? O14 Na3 O16 . . 3_565 110.35(11) ? O14 Na3 O21 . . 3_565 76.99(10) ? O14 Na3 H3 . . 2_655 125.7(8) ? O15 Na3 O16 3_555 . 3_565 100.07(10) ? O15 Na3 O21 3_555 . 3_565 92.63(11) ? O15 Na3 H3 3_555 . 2_655 98.3(7) ? O16 Na3 O21 3_565 . 3_565 57.41(10) ? O16 Na3 H3 3_565 . 2_655 62.9(7) ? O21 Na3 H3 3_565 . 2_655 120.3(7) ? Na4 O6 Na5 . . . 101.12(16) ? Na4 O6 O11 . . . 138.96(18) ? Na4 O6 O18 . . 2_645 86.73(13) ? Na4 O6 H1 . . . 153.1(8) ? Na4 O6 H5 . . . 94(3) ? Na4 O6 H6 . . . 122(3) ? Na5 O6 O11 . . . 114.23(16) ? Na5 O6 O18 . . 2_645 121.59(17) ? Na5 O6 H1 . . . 59.5(8) ? Na5 O6 H5 . . . 117(3) ? Na5 O6 H6 . . . 116(3) ? O11 O6 O18 . . 2_645 91.68(14) ? O11 O6 H1 . . . 67.6(8) ? O11 O6 H5 . . . 88(3) ? O11 O6 H6 . . . 22(3) ? O18 O6 H1 2_645 . . 88.7(9) ? O18 O6 H5 2_645 . . 8(3) ? O18 O6 H6 2_645 . . 107(3) ? H1 O6 H5 . . . 81(3) ? H1 O6 H6 . . . 85(3) ? H5 O6 H6 . . . 105(4) ? O4 Na4 O6 2_645 . . 96.46(13) ? O4 Na4 O7 2_645 . 2_545 87.19(11) ? O4 Na4 O9 2_645 . 2_645 78.07(11) ? O4 Na4 O13 2_645 . . 79.21(10) ? O4 Na4 O16 2_645 . 2_545 156.70(12) ? O4 Na4 O19 2_645 . 2_545 148.56(12) ? O4 Na4 H3 2_645 . . 94.1(8) ? O4 Na4 H5 2_645 . . 86.0(9) ? O4 Na4 H6 2_645 . . 110.4(9) ? O4 Na4 H7 2_645 . . 79.2(9) ? O6 Na4 O7 . . 2_545 92.09(12) ? O6 Na4 O9 . . 2_645 90.71(13) ? O6 Na4 O13 . . . 171.56(15) ? O6 Na4 O16 . . 2_545 88.19(12) ? O6 Na4 O19 . . 2_545 98.55(14) ? O6 Na4 H3 . . . 159.4(7) ? O6 Na4 H5 . . . 20.4(7) ? O6 Na4 H6 . . . 14.2(9) ? O6 Na4 H7 . . . 172.2(8) ? O7 Na4 O9 2_545 . 2_645 165.22(14) ? O7 Na4 O13 2_545 . . 94.92(11) ? O7 Na4 O16 2_545 . 2_545 115.53(13) ? O7 Na4 O19 2_545 . 2_545 64.86(10) ? O7 Na4 H3 2_545 . . 106.1(9) ? O7 Na4 H5 2_545 . . 109.1(9) ? O7 Na4 H6 2_545 . . 95.1(8) ? O7 Na4 H7 2_545 . . 81.4(8) ? O9 Na4 O13 2_645 . . 81.33(10) ? O9 Na4 O16 2_645 . 2_545 79.05(11) ? O9 Na4 O19 2_645 . 2_545 128.96(12) ? O9 Na4 H3 2_645 . . 74.2(10) ? O9 Na4 H5 2_645 . . 71.4(8) ? O9 Na4 H6 2_645 . . 91.2(9) ? O9 Na4 H7 2_645 . . 94.6(9) ? O13 Na4 O16 . . 2_545 93.03(11) ? O13 Na4 O19 . . 2_545 88.71(12) ? O13 Na4 H3 . . . 18.1(7) ? O13 Na4 H5 . . . 151.2(7) ? O13 Na4 H6 . . . 166.4(8) ? O13 Na4 H7 . . . 13.6(8) ? O16 Na4 O19 2_545 . 2_545 51.50(10) ? O16 Na4 H3 2_545 . . 75.4(7) ? O16 Na4 H5 2_545 . . 90.9(10) ? O16 Na4 H6 2_545 . . 74.4(8) ? O16 Na4 H7 2_545 . . 98.4(8) ? O19 Na4 H3 2_545 . . 81.0(10) ? O19 Na4 H5 2_545 . . 115.6(7) ? O19 Na4 H6 2_545 . . 87.3(10) ? O19 Na4 H7 2_545 . . 82.5(9) ? H3 Na4 H5 . . . 144.8(13) ? H3 Na4 H6 . . . 148.4(10) ? H3 Na4 H7 . . . 28.3(10) ? H5 Na4 H6 . . . 28.5(12) ? H5 Na4 H7 . . . 161.5(12) ? H6 Na4 H7 . . . 169.7(13) ? O5 Na5 O6 . . . 79.16(14) ? O5 Na5 O8 . . 3_555 111.97(15) ? O5 Na5 O11 . . 2_645 68.73(9) ? O5 Na5 O18 . . 1_545 86.00(11) ? O5 Na5 O20 . . 2_545 148.08(13) ? O5 Na5 H1 . . . 17.7(9) ? O5 Na5 H2 . . . 14.3(8) ? O5 Na5 H4 . . 3_555 124.5(12) ? O5 Na5 H5 . . . 67.6(8) ? O5 Na5 H6 . . . 77.5(10) ? O6 Na5 O8 . . 3_555 79.77(16) ? O6 Na5 O11 . . 2_645 79.46(12) ? O6 Na5 O18 . . 1_545 163.08(15) ? O6 Na5 O20 . . 2_545 121.98(14) ? O6 Na5 H1 . . . 71.0(8) ? O6 Na5 H2 . . . 93.4(8) ? O6 Na5 H4 . . 3_555 90.6(11) ? O6 Na5 H5 . . . 16.1(7) ? O6 Na5 H6 . . . 15.3(8) ? O8 Na5 O11 3_555 . 2_645 158.63(15) ? O8 Na5 O18 3_555 . 1_545 98.56(15) ? O8 Na5 O20 3_555 . 2_545 96.24(15) ? O8 Na5 H1 3_555 . . 94.8(9) ? O8 Na5 H2 3_555 . . 116.7(8) ? O8 Na5 H4 3_555 . 3_555 14.8(11) ? O8 Na5 H5 3_555 . . 94.7(7) ? O8 Na5 H6 3_555 . . 67.1(9) ? O11 Na5 O18 2_645 . 1_545 102.78(11) ? O11 Na5 O20 2_645 . 2_545 90.51(10) ? O11 Na5 H1 2_645 . . 83.2(9) ? O11 Na5 H2 2_645 . . 69.6(8) ? O11 Na5 H4 2_645 . 3_555 161.9(12) ? O11 Na5 H5 2_645 . . 65.3(7) ? O11 Na5 H6 2_645 . . 93.0(9) ? O18 Na5 O20 1_545 . 2_545 74.92(10) ? O18 Na5 H1 1_545 . . 92.5(8) ? O18 Na5 H2 1_545 . . 72.1(8) ? O18 Na5 H4 1_545 . 3_555 91.1(11) ? O18 Na5 H5 1_545 . . 153.4(8) ? O18 Na5 H6 1_545 . . 151.2(8) ? O20 Na5 H1 2_545 . . 164.4(9) ? O20 Na5 H2 2_545 . . 136.0(8) ? O20 Na5 H4 2_545 . 3_555 81.9(12) ? O20 Na5 H5 2_545 . . 126.5(8) ? O20 Na5 H6 2_545 . . 129.4(9) ? H1 Na5 H2 . . . 28.5(12) ? H1 Na5 H4 . . 3_555 108.0(15) ? H1 Na5 H5 . . . 63.4(12) ? H1 Na5 H6 . . . 65.4(13) ? H2 Na5 H4 . . 3_555 126.5(15) ? H2 Na5 H5 . . . 81.3(11) ? H2 Na5 H6 . . . 91.6(12) ? H4 Na5 H5 3_555 . . 106.4(13) ? H4 Na5 H6 3_555 . . 79.5(15) ? H5 Na5 H6 . . . 27.8(12) ? U1 O7 S2 . . . 99.84(15) ? U1 O7 O3 . . . 60.96(10) ? U1 O7 Na4 . . 2_555 116.80(13) ? U1 O7 O15 . . . 111.22(13) ? U1 O7 O19 . . . 50.48(8) ? U1 O7 O20 . . . 115.94(13) ? S2 O7 O3 . . . 38.99(11) ? S2 O7 Na4 . . 2_555 140.65(18) ? S2 O7 O15 . . . 34.12(9) ? S2 O7 O19 . . . 150.19(18) ? S2 O7 O20 . . . 34.39(9) ? O3 O7 Na4 . . 2_555 169.24(12) ? O3 O7 O15 . . . 61.28(12) ? O3 O7 O19 . . . 111.43(15) ? O3 O7 O20 . . . 61.73(12) ? Na4 O7 O15 2_555 . . 112.99(13) ? Na4 O7 O19 2_555 . . 67.20(10) ? Na4 O7 O20 2_555 . . 124.68(15) ? O15 O7 O19 . . . 143.80(14) ? O15 O7 O20 . . . 59.70(10) ? O19 O7 O20 . . . 152.31(13) ? O1 O8 Na1 4_554 . . 134.43(17) ? O1 O8 Na5 4_554 . 3_555 112.79(18) ? O1 O8 H4 4_554 . . 40(4) ? O1 O8 H6 4_554 . 3_555 109.5(9) ? O1 O8 H8 4_554 . . 57(4) ? Na1 O8 Na5 . . 3_555 110.38(18) ? Na1 O8 H4 . . . 105(4) ? Na1 O8 H6 . . 3_555 102.5(8) ? Na1 O8 H8 . . . 108(4) ? Na5 O8 H4 3_555 . . 118(4) ? Na5 O8 H6 3_555 . 3_555 62.8(8) ? Na5 O8 H8 3_555 . . 124(4) ? H4 O8 H6 . . 3_555 149(4) ? H4 O8 H8 . . . 89(6) ? H6 O8 H8 3_555 . . 70(4) ? S3 O9 Na3 . . . 103.57(15) ? S3 O9 Na4 . . 2_655 131.12(15) ? S3 O9 O10 . . . 34.60(12) ? S3 O9 O13 . . 4_554 107.29(16) ? S3 O9 O14 . . . 37.73(10) ? S3 O9 O18 . . . 34.33(9) ? S3 O9 H2 . . 1_565 93.2(10) ? S3 O9 H3 . . 4_554 110.3(13) ? S3 O9 H5 . . 2_655 76.2(7) ? Na3 O9 Na4 . . 2_655 88.47(11) ? Na3 O9 O10 . . . 114.50(14) ? Na3 O9 O13 . . 4_554 111.56(10) ? Na3 O9 O14 . . . 65.86(10) ? Na3 O9 O18 . . . 117.80(14) ? Na3 O9 H2 . . 1_565 163.1(10) ? Na3 O9 H3 . . 4_554 108.8(11) ? Na3 O9 H5 . . 2_655 122.3(10) ? Na4 O9 O10 2_655 . . 153.79(14) ? Na4 O9 O13 2_655 . 4_554 111.72(13) ? Na4 O9 O14 2_655 . . 125.77(15) ? Na4 O9 O18 2_655 . . 98.24(11) ? Na4 O9 H2 2_655 . 1_565 79.1(9) ? Na4 O9 H3 2_655 . 4_554 110.0(13) ? Na4 O9 H5 2_655 . 2_655 58.1(7) ? O10 O9 O13 . . 4_554 72.79(13) ? O10 O9 O14 . . . 59.97(12) ? O10 O9 O18 . . . 60.72(13) ? O10 O9 H2 . . 1_565 80.4(10) ? O10 O9 H3 . . 4_554 75.7(13) ? O10 O9 H5 . . 2_655 97.3(8) ? O13 O9 O14 4_554 . . 121.89(14) ? O13 O9 O18 4_554 . . 122.10(14) ? O13 O9 H2 4_554 . 1_565 63.8(8) ? O13 O9 H3 4_554 . 4_554 3.5(12) ? O13 O9 H5 4_554 . 2_655 123.7(9) ? O14 O9 O18 . . . 60.53(11) ? O14 O9 H2 . . 1_565 130.9(10) ? O14 O9 H3 . . 4_554 123.1(13) ? O14 O9 H5 . . 2_655 95.4(7) ? O18 O9 H2 . . 1_565 75.7(10) ? O18 O9 H3 . . 4_554 125.6(12) ? O18 O9 H5 . . 2_655 41.8(7) ? H2 O9 H3 1_565 . 4_554 65.8(14) ? H2 O9 H5 1_565 . 2_655 59.9(12) ? H3 O9 H5 4_554 . 2_655 125.7(14) ? S3 O10 Na1 . . 3_565 165.5(3) ? S3 O10 O9 . . . 35.04(11) ? S3 O10 Na6 . . . 92.49(15) ? S3 O10 O14 . . . 37.41(11) ? S3 O10 O18 . . . 33.55(12) ? S3 O10 H3 . . 4_554 82.2(7) ? S3 O10 H7 . . 4_554 109.6(9) ? Na1 O10 O9 3_565 . . 157.36(18) ? Na1 O10 Na6 3_565 . . 91.47(11) ? Na1 O10 O14 3_565 . . 140.31(16) ? Na1 O10 O18 3_565 . . 133.3(2) ? Na1 O10 H3 3_565 . 4_554 110.7(6) ? Na1 O10 H7 3_565 . 4_554 82.4(9) ? O9 O10 Na6 . . . 97.53(13) ? O9 O10 O14 . . . 59.80(12) ? O9 O10 O18 . . . 60.09(11) ? O9 O10 H3 . . 4_554 47.1(7) ? O9 O10 H7 . . 4_554 75.1(9) ? Na6 O10 O14 . . . 56.59(9) ? Na6 O10 O18 . . . 115.26(13) ? Na6 O10 H3 . . 4_554 101.7(8) ? Na6 O10 H7 . . 4_554 107.9(8) ? O14 O10 O18 . . . 60.26(11) ? O14 O10 H3 . . 4_554 99.4(6) ? O14 O10 H7 . . 4_554 126.7(9) ? O18 O10 H3 . . 4_554 100.9(8) ? O18 O10 H7 . . 4_554 119.9(9) ? H3 O10 H7 4_554 . 4_554 28.7(11) ? O10 Na6 O10 . . 3_565 180.0(5) ? O10 Na6 O14 . . . 53.46(9) ? O10 Na6 O14 . . 3_565 126.54(9) ? O10 Na6 O19 . . . 86.45(11) ? O10 Na6 O19 . . 3_565 93.55(11) ? O10 Na6 O21 . . . 71.00(9) ? O10 Na6 O21 . . 3_565 109.00(9) ? O10 Na6 O14 3_565 . . 126.54(9) ? O10 Na6 O14 3_565 . 3_565 53.46(9) ? O10 Na6 O19 3_565 . . 93.55(11) ? O10 Na6 O19 3_565 . 3_565 86.45(11) ? O10 Na6 O21 3_565 . . 109.00(9) ? O10 Na6 O21 3_565 . 3_565 71.00(9) ? O14 Na6 O14 . . 3_565 180.0(5) ? O14 Na6 O19 . . . 69.05(9) ? O14 Na6 O19 . . 3_565 110.95(9) ? O14 Na6 O21 . . . 100.71(8) ? O14 Na6 O21 . . 3_565 79.29(8) ? O14 Na6 O19 3_565 . . 110.95(9) ? O14 Na6 O19 3_565 . 3_565 69.05(9) ? O14 Na6 O21 3_565 . . 79.29(8) ? O14 Na6 O21 3_565 . 3_565 100.71(8) ? O19 Na6 O19 . . 3_565 180.0(5) ? O19 Na6 O21 . . . 54.50(9) ? O19 Na6 O21 . . 3_565 125.50(9) ? O19 Na6 O21 3_565 . . 125.50(9) ? O19 Na6 O21 3_565 . 3_565 54.50(9) ? O21 Na6 O21 . . 3_565 180.0(5) ? S4 O11 O4 . . . 34.64(10) ? S4 O11 Na2 . . 2_655 130.41(17) ? S4 O11 O6 . . . 120.24(17) ? S4 O11 Na5 . . 2_655 124.21(16) ? S4 O11 O12 . . . 34.19(10) ? S4 O11 O17 . . . 35.87(10) ? S4 O11 H6 . . . 122.7(10) ? O4 O11 Na2 . . 2_655 122.41(14) ? O4 O11 O6 . . . 140.79(16) ? O4 O11 Na5 . . 2_655 96.51(12) ? O4 O11 O12 . . . 60.03(11) ? O4 O11 O17 . . . 59.74(11) ? O4 O11 H6 . . . 147.4(11) ? Na2 O11 O6 2_655 . . 96.74(12) ? Na2 O11 Na5 2_655 . 2_655 93.43(10) ? Na2 O11 O12 2_655 . . 152.53(15) ? Na2 O11 O17 2_655 . . 97.75(13) ? Na2 O11 H6 2_655 . . 90.1(11) ? O6 O11 Na5 . . 2_655 77.38(10) ? O6 O11 O12 . . . 86.74(13) ? O6 O11 O17 . . . 121.76(15) ? O6 O11 H6 . . . 8.2(13) ? Na5 O11 O12 2_655 . . 113.85(13) ? Na5 O11 O17 2_655 . . 156.14(13) ? Na5 O11 H6 2_655 . . 82.5(12) ? O12 O11 O17 . . . 58.34(11) ? O12 O11 H6 . . . 90.4(10) ? O17 O11 H6 . . . 118.3(11) ? Na1 O12 S4 3_555 . . 99.85(15) ? Na1 O12 O4 3_555 . . 123.27(14) ? Na1 O12 O5 3_555 . . 105.04(12) ? Na1 O12 O11 3_555 . . 102.99(13) ? Na1 O12 O13 3_555 . 4_544 96.50(11) ? Na1 O12 O17 3_555 . . 64.26(11) ? Na1 O12 H1 3_555 . . 109.0(13) ? Na1 O12 H7 3_555 . 4_544 91.1(13) ? S4 O12 O4 . . . 34.38(10) ? S4 O12 O5 . . . 132.56(14) ? S4 O12 O11 . . . 34.09(9) ? S4 O12 O13 . . 4_544 142.13(15) ? S4 O12 O17 . . . 37.97(11) ? S4 O12 H1 . . . 128.8(11) ? S4 O12 H7 . . 4_544 140.2(11) ? O4 O12 O5 . . . 130.03(14) ? O4 O12 O11 . . . 59.65(11) ? O4 O12 O13 . . 4_544 109.40(12) ? O4 O12 O17 . . . 60.45(12) ? O4 O12 H1 . . . 125.7(13) ? O4 O12 H7 . . 4_544 109.4(12) ? O5 O12 O11 . . . 100.30(11) ? O5 O12 O13 . . 4_544 73.91(10) ? O5 O12 O17 . . . 152.46(13) ? O5 O12 H1 . . . 4.4(12) ? O5 O12 H7 . . 4_544 79.3(11) ? O11 O12 O13 . . 4_544 160.51(16) ? O11 O12 O17 . . . 60.86(11) ? O11 O12 H1 . . . 97.2(12) ? O11 O12 H7 . . 4_544 165.5(13) ? O13 O12 O17 4_544 . . 130.51(11) ? O13 O12 H1 4_544 . . 75.8(12) ? O13 O12 H7 4_544 . 4_544 6.8(13) ? O17 O12 H1 . . . 152.2(13) ? O17 O12 H7 . . 4_544 124.2(12) ? H1 O12 H7 . . 4_544 81.4(17) ? Na3 O13 Na4 2_645 . . 86.15(11) ? Na3 O13 O9 2_645 . 4_555 108.14(12) ? Na3 O13 O12 2_645 . 4_545 109.74(11) ? Na3 O13 Na7 2_645 . 2_545 71.12(8) ? Na3 O13 H3 2_645 . . 104(3) ? Na3 O13 H7 2_645 . . 124(3) ? Na4 O13 O9 . . 4_555 109.48(12) ? Na4 O13 O12 . . 4_545 139.05(13) ? Na4 O13 Na7 . . 2_545 89.33(9) ? Na4 O13 H3 . . . 102(3) ? Na4 O13 H7 . . . 125(3) ? O9 O13 O12 4_555 . 4_545 101.14(11) ? O9 O13 Na7 4_555 . 2_545 161.17(9) ? O9 O13 H3 4_555 . . 9(3) ? O9 O13 H7 4_555 . . 102(3) ? O12 O13 Na7 4_545 . 2_545 62.92(8) ? O12 O13 H3 4_545 . . 110(3) ? O12 O13 H7 4_545 . . 17(3) ? Na7 O13 H3 2_545 . . 167(3) ? Na7 O13 H7 2_545 . . 65(3) ? H3 O13 H7 . . . 111(4) ? U1 O14 S3 . . . 141.00(13) ? U1 O14 O1 . . . 36.22(6) ? U1 O14 O2 . . . 38.78(6) ? U1 O14 Na3 . . . 115.87(12) ? U1 O14 O9 . . . 155.72(14) ? U1 O14 O10 . . . 135.25(15) ? U1 O14 Na6 . . . 97.01(10) ? U1 O14 O17 . . . 50.69(8) ? U1 O14 O18 . . . 107.39(11) ? U1 O14 O19 . . . 50.20(8) ? S3 O14 O1 . . . 104.92(12) ? S3 O14 O2 . . . 175.41(18) ? S3 O14 Na3 . . . 94.17(14) ? S3 O14 O9 . . . 36.23(10) ? S3 O14 O10 . . . 35.48(10) ? S3 O14 Na6 . . . 103.75(14) ? S3 O14 O17 . . . 122.40(15) ? S3 O14 O18 . . . 34.95(9) ? S3 O14 O19 . . . 116.22(16) ? O1 O14 O2 . . . 75.00(10) ? O1 O14 Na3 . . . 134.10(13) ? O1 O14 O9 . . . 128.23(11) ? O1 O14 O10 . . . 111.42(14) ? O1 O14 Na6 . . . 117.64(12) ? O1 O14 O17 . . . 58.60(9) ? O1 O14 O18 . . . 71.34(10) ? O1 O14 O19 . . . 58.78(11) ? O2 O14 Na3 . . . 89.01(10) ? O2 O14 O9 . . . 146.91(13) ? O2 O14 O10 . . . 140.13(15) ? O2 O14 Na6 . . . 72.54(8) ? O2 O14 O17 . . . 61.62(10) ? O2 O14 O18 . . . 145.96(14) ? O2 O14 O19 . . . 59.68(10) ? Na3 O14 O9 . . . 57.96(10) ? Na3 O14 O10 . . . 108.26(15) ? Na3 O14 Na6 . . . 96.87(8) ? Na3 O14 O17 . . . 75.84(10) ? Na3 O14 O18 . . . 110.94(14) ? Na3 O14 O19 . . . 143.94(12) ? O9 O14 O10 . . . 60.23(13) ? O9 O14 Na6 . . . 106.91(12) ? O9 O14 O17 . . . 107.16(14) ? O9 O14 O18 . . . 60.40(11) ? O9 O14 O19 . . . 149.32(15) ? O10 O14 Na6 . . . 69.95(11) ? O10 O14 O17 . . . 156.32(14) ? O10 O14 O18 . . . 60.76(13) ? O10 O14 O19 . . . 89.13(13) ? Na6 O14 O17 . . . 133.50(11) ? Na6 O14 O18 . . . 128.61(14) ? Na6 O14 O19 . . . 58.92(10) ? O17 O14 O18 . . . 95.76(11) ? O17 O14 O19 . . . 100.88(12) ? O18 O14 O19 . . . 105.12(13) ? S2 O15 O3 . . . 35.40(10) ? S2 O15 Na3 . . 3_555 137.29(18) ? S2 O15 O7 . . . 35.51(10) ? S2 O15 Na7 . . . 133.26(18) ? S2 O15 O20 . . . 33.61(10) ? O3 O15 Na3 . . 3_555 106.80(14) ? O3 O15 O7 . . . 57.51(11) ? O3 O15 Na7 . . . 147.81(15) ? O3 O15 O20 . . . 60.44(11) ? Na3 O15 O7 3_555 . . 159.93(16) ? Na3 O15 Na7 3_555 . . 89.09(9) ? Na3 O15 O20 3_555 . . 126.52(14) ? O7 O15 Na7 . . . 99.36(12) ? O7 O15 O20 . . . 59.69(10) ? Na7 O15 O20 . . . 130.72(15) ? S1 O16 O5 . . 1_465 118.65(13) ? S1 O16 Na3 . . 3_565 94.79(15) ? S1 O16 Na4 . . 2_555 108.16(16) ? S1 O16 O19 . . . 37.65(11) ? S1 O16 O21 . . . 35.16(10) ? S1 O16 O22 . . . 33.67(9) ? S1 O16 H2 . . 1_465 124.7(12) ? S1 O16 H3 . . 4_454 159.4(9) ? O5 O16 Na3 1_465 . 3_565 100.83(12) ? O5 O16 Na4 1_465 . 2_555 100.95(12) ? O5 O16 O19 1_465 . . 143.17(14) ? O5 O16 O21 1_465 . . 121.17(14) ? O5 O16 O22 1_465 . . 86.82(11) ? O5 O16 H2 1_465 . 1_465 7.5(12) ? O5 O16 H3 1_465 . 4_454 69.5(9) ? Na3 O16 Na4 3_565 . 2_555 135.11(11) ? Na3 O16 O19 3_565 . . 107.80(15) ? Na3 O16 O21 3_565 . . 59.63(10) ? Na3 O16 O22 3_565 . . 113.25(15) ? Na3 O16 H2 3_565 . 1_465 103.7(11) ? Na3 O16 H3 3_565 . 4_454 64.6(8) ? Na4 O16 O19 2_555 . . 74.51(12) ? Na4 O16 O21 2_555 . . 133.12(15) ? Na4 O16 O22 2_555 . . 106.72(14) ? Na4 O16 H2 2_555 . 1_465 94.2(12) ? Na4 O16 H3 2_555 . 4_454 87.4(7) ? O19 O16 O21 . . . 59.68(13) ? O19 O16 O22 . . . 60.94(14) ? O19 O16 H2 . . 1_465 144.6(11) ? O19 O16 H3 . . 4_454 144.4(8) ? O21 O16 O22 . . . 60.29(11) ? O21 O16 H2 . . 1_465 128.6(12) ? O21 O16 H3 . . 4_454 124.3(9) ? O22 O16 H2 . . 1_465 92.0(12) ? O22 O16 H3 . . 4_454 154.6(8) ? H2 O16 H3 1_465 . 4_454 65.4(15) ? U1 O17 O1 . . . 37.79(6) ? U1 O17 O2 . . . 37.18(6) ? U1 O17 Na1 . . 3_555 106.72(12) ? U1 O17 O3 . . . 55.43(9) ? U1 O17 S4 . . . 147.97(16) ? U1 O17 O4 . . . 129.53(15) ? U1 O17 O11 . . . 118.09(12) ? U1 O17 O12 . . . 168.58(15) ? U1 O17 O14 . . . 51.75(8) ? O1 O17 O2 . . . 74.96(10) ? O1 O17 Na1 . . 3_555 108.55(12) ? O1 O17 O3 . . . 64.18(10) ? O1 O17 S4 . . . 115.16(13) ? O1 O17 O4 . . . 119.41(13) ? O1 O17 O11 . . . 81.51(10) ? O1 O17 O12 . . . 136.39(11) ? O1 O17 O14 . . . 62.17(9) ? O2 O17 Na1 . . 3_555 99.21(11) ? O2 O17 O3 . . . 63.44(10) ? O2 O17 S4 . . . 155.40(16) ? O2 O17 O4 . . . 120.16(12) ? O2 O17 O11 . . . 151.91(15) ? O2 O17 O12 . . . 146.58(12) ? O2 O17 O14 . . . 57.86(9) ? Na1 O17 O3 3_555 . . 51.78(9) ? Na1 O17 S4 3_555 . . 98.36(14) ? Na1 O17 O4 3_555 . . 123.32(14) ? Na1 O17 O11 3_555 . . 102.70(12) ? Na1 O17 O12 3_555 . . 63.89(11) ? Na1 O17 O14 3_555 . . 156.21(13) ? O3 O17 S4 . . . 140.95(16) ? O3 O17 O4 . . . 175.04(16) ? O3 O17 O11 . . . 119.01(12) ? O3 O17 O12 . . . 114.20(14) ? O3 O17 O14 . . . 107.08(13) ? S4 O17 O4 . . . 35.27(10) ? S4 O17 O11 . . . 34.64(9) ? S4 O17 O12 . . . 36.76(10) ? S4 O17 O14 . . . 105.41(15) ? O4 O17 O11 . . . 59.76(11) ? O4 O17 O12 . . . 60.87(12) ? O4 O17 O14 . . . 77.87(12) ? O11 O17 O12 . . . 60.80(11) ? O11 O17 O14 . . . 97.58(12) ? O12 O17 O14 . . . 138.68(15) ? S3 O18 Na2 . . 2_655 140.89(17) ? S3 O18 O6 . . 2_655 113.88(17) ? S3 O18 Na5 . . 1_565 114.45(17) ? S3 O18 O9 . . . 34.44(10) ? S3 O18 O10 . . . 33.24(12) ? S3 O18 O14 . . . 36.50(10) ? S3 O18 H5 . . 2_655 117.6(12) ? Na2 O18 O6 2_655 . 2_655 81.72(12) ? Na2 O18 Na5 2_655 . 1_565 101.35(10) ? Na2 O18 O9 2_655 . . 137.57(15) ? Na2 O18 O10 2_655 . . 150.12(16) ? Na2 O18 O14 2_655 . . 104.75(13) ? Na2 O18 H5 2_655 . 2_655 78.6(13) ? O6 O18 Na5 2_655 . 1_565 87.39(12) ? O6 O18 O9 2_655 . . 79.45(14) ? O6 O18 O10 2_655 . . 128.10(16) ? O6 O18 O14 2_655 . . 125.19(15) ? O6 O18 H5 2_655 . 2_655 3.8(12) ? Na5 O18 O9 1_565 . . 115.29(14) ? Na5 O18 O10 1_565 . . 83.98(13) ? Na5 O18 O14 1_565 . . 140.48(15) ? Na5 O18 H5 1_565 . 2_655 85.9(14) ? O9 O18 O10 . . . 59.19(12) ? O9 O18 O14 . . . 59.07(11) ? O9 O18 H5 . . 2_655 83.2(12) ? O10 O18 O14 . . . 58.98(11) ? O10 O18 H5 . . 2_655 131.2(13) ? O14 O18 H5 . . 2_655 127.9(13) ? O4 Na7 O4 1_455 . 3_555 180.0(5) ? O4 Na7 O13 1_455 . 2_555 71.85(9) ? O4 Na7 O13 1_455 . 4_444 108.15(9) ? O4 Na7 O15 1_455 . . 92.54(9) ? O4 Na7 O15 1_455 . 3_455 87.46(9) ? O4 Na7 H7 1_455 . 2_555 87.6(10) ? O4 Na7 H7 1_455 . 4_444 92.4(10) ? O4 Na7 O13 3_555 . 2_555 108.15(9) ? O4 Na7 O13 3_555 . 4_444 71.85(9) ? O4 Na7 O15 3_555 . . 87.46(9) ? O4 Na7 O15 3_555 . 3_455 92.54(9) ? O4 Na7 H7 3_555 . 2_555 92.4(10) ? O4 Na7 H7 3_555 . 4_444 87.6(10) ? O13 Na7 O13 2_555 . 4_444 180.0(5) ? O13 Na7 O15 2_555 . . 101.22(9) ? O13 Na7 O15 2_555 . 3_455 78.78(9) ? O13 Na7 H7 2_555 . 2_555 16.3(10) ? O13 Na7 H7 2_555 . 4_444 163.7(10) ? O13 Na7 O15 4_444 . . 78.78(9) ? O13 Na7 O15 4_444 . 3_455 101.22(9) ? O13 Na7 H7 4_444 . 2_555 163.7(10) ? O13 Na7 H7 4_444 . 4_444 16.3(10) ? O15 Na7 O15 . . 3_455 180.0(5) ? O15 Na7 H7 . . 2_555 96.7(9) ? O15 Na7 H7 . . 4_444 83.3(9) ? O15 Na7 H7 3_455 . 2_555 83.3(9) ? O15 Na7 H7 3_455 . 4_444 96.7(9) ? H7 Na7 H7 2_555 . 4_444 180.0(5) ? U1 O19 S1 . . . 160.0(2) ? U1 O19 O1 . . . 37.53(7) ? U1 O19 O2 . . . 38.30(7) ? U1 O19 Na4 . . 2_555 102.78(11) ? U1 O19 O7 . . . 55.53(9) ? U1 O19 Na6 . . . 92.34(12) ? U1 O19 O14 . . . 51.47(8) ? U1 O19 O16 . . . 156.74(16) ? U1 O19 O21 . . . 142.52(17) ? U1 O19 O22 . . . 127.12(17) ? S1 O19 O1 . . . 123.3(2) ? S1 O19 O2 . . . 159.2(2) ? S1 O19 Na4 . . 2_555 87.44(14) ? S1 O19 O7 . . . 129.2(2) ? S1 O19 Na6 . . . 93.84(16) ? S1 O19 O14 . . . 120.51(16) ? S1 O19 O16 . . . 36.52(10) ? S1 O19 O21 . . . 36.30(11) ? S1 O19 O22 . . . 33.90(12) ? O1 O19 O2 . . . 75.81(10) ? O1 O19 Na4 . . 2_555 106.17(13) ? O1 O19 O7 . . . 64.14(10) ? O1 O19 Na6 . . . 113.70(12) ? O1 O19 O14 . . . 61.73(9) ? O1 O19 O16 . . . 139.27(19) ? O1 O19 O21 . . . 130.26(15) ? O1 O19 O22 . . . 89.68(15) ? O2 O19 Na4 . . 2_555 94.93(11) ? O2 O19 O7 . . . 63.73(10) ? O2 O19 Na6 . . . 69.03(11) ? O2 O19 O14 . . . 58.43(10) ? O2 O19 O16 . . . 134.29(16) ? O2 O19 O21 . . . 126.50(18) ? O2 O19 O22 . . . 164.81(16) ? Na4 O19 O7 2_555 . . 47.94(9) ? Na4 O19 Na6 2_555 . . 130.60(14) ? Na4 O19 O14 2_555 . . 151.98(13) ? Na4 O19 O16 2_555 . . 53.99(10) ? Na4 O19 O21 2_555 . . 113.80(13) ? Na4 O19 O22 2_555 . . 93.40(14) ? O7 O19 Na6 . . . 131.65(15) ? O7 O19 O14 . . . 106.90(12) ? O7 O19 O16 . . . 101.30(14) ? O7 O19 O21 . . . 161.72(16) ? O7 O19 O22 . . . 114.10(17) ? Na6 O19 O14 . . . 52.03(8) ? Na6 O19 O16 . . . 104.16(14) ? Na6 O19 O21 . . . 57.88(10) ? Na6 O19 O22 . . . 114.18(14) ? O14 O19 O16 . . . 151.29(16) ? O14 O19 O21 . . . 91.05(14) ? O14 O19 O22 . . . 110.80(14) ? O16 O19 O21 . . . 60.52(12) ? O16 O19 O22 . . . 60.49(12) ? O21 O19 O22 . . . 60.41(12) ? S2 O20 O3 . . . 35.07(10) ? S2 O20 Na2 . . 1_455 139.20(18) ? S2 O20 Na5 . . 2_555 115.76(17) ? S2 O20 O7 . . . 36.12(10) ? S2 O20 O15 . . . 33.92(10) ? O3 O20 Na2 . . 1_455 117.78(15) ? O3 O20 Na5 . . 2_555 127.67(15) ? O3 O20 O7 . . . 57.74(12) ? O3 O20 O15 . . . 60.26(11) ? Na2 O20 Na5 1_455 . 2_555 104.88(11) ? Na2 O20 O7 1_455 . . 175.15(15) ? Na2 O20 O15 1_455 . . 116.11(14) ? Na5 O20 O7 2_555 . . 79.90(12) ? Na5 O20 O15 2_555 . . 125.30(14) ? O7 O20 O15 . . . 60.61(10) ? S1 O21 Na1 . . 3_565 133.14(13) ? S1 O21 Na3 . . 3_565 98.33(15) ? S1 O21 Na6 . . . 104.88(15) ? S1 O21 O16 . . . 35.38(10) ? S1 O21 O19 . . . 37.65(13) ? S1 O21 O22 . . . 33.71(10) ? Na1 O21 Na3 3_565 . 3_565 117.90(13) ? Na1 O21 Na6 3_565 . . 96.18(11) ? Na1 O21 O16 3_565 . . 152.36(14) ? Na1 O21 O19 3_565 . . 131.19(14) ? Na1 O21 O22 3_565 . . 100.32(12) ? Na3 O21 Na6 3_565 . . 101.74(9) ? Na3 O21 O16 3_565 . . 62.96(10) ? Na3 O21 O19 3_565 . . 110.55(14) ? Na3 O21 O22 3_565 . . 116.31(14) ? Na6 O21 O16 . . . 110.93(12) ? Na6 O21 O19 . . . 67.62(12) ? Na6 O21 O22 . . . 123.66(15) ? O16 O21 O19 . . . 59.80(12) ? O16 O21 O22 . . . 60.48(11) ? O19 O21 O22 . . . 61.05(15) ? S1 O22 Na2 . . 1_465 119.81(18) ? S1 O22 O16 . . . 34.17(10) ? S1 O22 O19 . . . 35.44(12) ? S1 O22 O21 . . . 33.99(10) ? S1 O22 H4 . . 3_565 120.4(16) ? S1 O22 H8 . . 4_555 114.1(11) ? Na2 O22 O16 1_465 . . 90.65(13) ? Na2 O22 O19 1_465 . . 148.47(14) ? Na2 O22 O21 1_465 . . 113.77(16) ? Na2 O22 H4 1_465 . 3_565 85.4(15) ? Na2 O22 H8 1_465 . 4_555 105.3(13) ? O16 O22 O19 . . . 58.56(11) ? O16 O22 O21 . . . 59.24(11) ? O16 O22 H4 . . 3_565 141.2(15) ? O16 O22 H8 . . 4_555 110.4(12) ? O19 O22 O21 . . . 58.54(12) ? O19 O22 H4 . . 3_565 122.2(15) ? O19 O22 H8 . . 4_555 81.9(12) ? O21 O22 H4 . . 3_565 87.2(16) ? O21 O22 H8 . . 4_555 139.1(12) ? H4 O22 H8 3_565 . 4_555 107.9(19) ? O5 H1 Na2 . . . 51(3) ? O5 H1 O6 . . . 89(3) ? O5 H1 Na5 . . . 61(3) ? O5 H1 O12 . . . 165(4) ? O5 H1 H2 . . . 33(2) ? O5 H1 H5 . . . 85(3) ? O5 H1 H7 . . 4_544 121(3) ? Na2 H1 O6 . . . 75.5(10) ? Na2 H1 Na5 . . . 90.2(12) ? Na2 H1 O12 . . . 143.6(19) ? Na2 H1 H2 . . . 70(2) ? Na2 H1 H5 . . . 59.9(10) ? Na2 H1 H7 . . 4_544 140(2) ? O6 H1 Na5 . . . 49.5(8) ? O6 H1 O12 . . . 95.0(16) ? O6 H1 H2 . . . 122(3) ? O6 H1 H5 . . . 17.7(7) ? O6 H1 H7 . . 4_544 142(2) ? Na5 H1 O12 . . . 110(2) ? Na5 H1 H2 . . . 85(3) ? Na5 H1 H5 . . . 61.8(12) ? Na5 H1 H7 . . 4_544 122(2) ? O12 H1 H2 . . . 139(3) ? O12 H1 H5 . . . 102.9(18) ? O12 H1 H7 . . 4_544 50.5(13) ? H2 H1 H5 . . . 117(3) ? H2 H1 H7 . . 4_544 89(3) ? H5 H1 H7 . . 4_544 153(2) ? O5 H2 Na2 . . . 61(3) ? O5 H2 Na5 . . . 45(3) ? O5 H2 O9 . . 1_545 128(4) ? O5 H2 O16 . . 1_645 154(4) ? O5 H2 H1 . . . 33(2) ? O5 H2 H3 . . 4_544 120(3) ? O5 H2 H5 . . 2_645 104(3) ? O5 H2 H6 . . 2_645 101(3) ? O5 H2 H7 . . 4_544 95(3) ? Na2 H2 Na5 . . . 88.1(12) ? Na2 H2 O9 . . 1_545 161.9(16) ? Na2 H2 O16 . . 1_645 97.1(18) ? Na2 H2 H1 . . . 80(2) ? Na2 H2 H3 . . 4_544 150(2) ? Na2 H2 H5 . . 2_645 101.7(15) ? Na2 H2 H6 . . 2_645 75.6(14) ? Na2 H2 H7 . . 4_544 130.4(17) ? Na5 H2 O9 . . 1_545 91.0(14) ? Na5 H2 O16 . . 1_645 156.0(18) ? Na5 H2 H1 . . . 66(3) ? Na5 H2 H3 . . 4_544 114.2(19) ? Na5 H2 H5 . . 2_645 62.8(12) ? Na5 H2 H6 . . 2_645 73.8(15) ? Na5 H2 H7 . . 4_544 104.6(17) ? O9 H2 O16 1_545 . 1_645 76.9(12) ? O9 H2 H1 1_545 . . 116(3) ? O9 H2 H3 1_545 . 4_544 44.3(9) ? O9 H2 H5 1_545 . 2_645 62.2(11) ? O9 H2 H6 1_545 . 2_645 86.8(14) ? O9 H2 H7 1_545 . 4_544 67.2(12) ? O16 H2 H1 1_645 . . 137(3) ? O16 H2 H3 1_645 . 4_544 71.2(16) ? O16 H2 H5 1_645 . 2_645 93.2(16) ? O16 H2 H6 1_645 . 2_645 84.7(17) ? O16 H2 H7 1_645 . 4_544 90.0(17) ? H1 H2 H3 . . 4_544 90(3) ? H1 H2 H5 . . 2_645 129(3) ? H1 H2 H6 . . 2_645 134(3) ? H1 H2 H7 . . 4_544 63(2) ? H3 H2 H5 4_544 . 2_645 106.5(17) ? H3 H2 H6 4_544 . 2_645 128.5(18) ? H3 H2 H7 4_544 . 4_544 27.7(11) ? H5 H2 H6 2_645 . 2_645 28.8(12) ? H5 H2 H7 2_645 . 4_544 126.9(18) ? H6 H2 H7 2_645 . 4_544 154(2) ? S3 H3 Na3 4_555 . 2_645 146.1(15) ? S3 H3 Na4 4_555 . . 136.0(16) ? S3 H3 O9 4_555 . 4_555 27.9(7) ? S3 H3 O10 4_555 . 4_555 29.3(5) ? S3 H3 O13 4_555 . . 141(4) ? S3 H3 O16 4_555 . 4_655 94.0(11) ? S3 H3 H2 4_555 . 4_545 69.6(14) ? S3 H3 H7 4_555 . . 107(3) ? Na3 H3 Na4 2_645 . . 74.4(12) ? Na3 H3 O9 2_645 . 4_555 126.1(18) ? Na3 H3 O10 2_645 . 4_555 152.4(15) ? Na3 H3 O13 2_645 . . 60(3) ? Na3 H3 O16 2_645 . 4_655 52.5(9) ? Na3 H3 H2 2_645 . 4_545 80.4(16) ? Na3 H3 H7 2_645 . . 86(3) ? Na4 H3 O9 . . 4_555 130.4(16) ? Na4 H3 O10 . . 4_555 126.8(17) ? Na4 H3 O13 . . . 60(2) ? Na4 H3 O16 . . 4_655 119.1(18) ? Na4 H3 H2 . . 4_545 154(2) ? Na4 H3 H7 . . . 86(2) ? O9 H3 O10 4_555 . 4_555 57.1(11) ? O9 H3 O13 4_555 . . 168(4) ? O9 H3 O16 4_555 . 4_655 75.7(11) ? O9 H3 H2 4_555 . 4_545 69.8(14) ? O9 H3 H7 4_555 . . 134(4) ? O10 H3 O13 4_555 . . 112(4) ? O10 H3 O16 4_555 . 4_655 113.5(14) ? O10 H3 H2 4_555 . 4_545 75.8(16) ? O10 H3 H7 4_555 . . 79(3) ? O13 H3 O16 . . 4_655 106(3) ? O13 H3 H2 . . 4_545 103(3) ? O13 H3 H7 . . . 34(3) ? O16 H3 H2 4_655 . 4_545 43.4(12) ? O16 H3 H7 4_655 . . 114(3) ? H2 H3 H7 4_545 . . 87(3) ? O1 H4 Na1 4_554 . . 150(2) ? O1 H4 Na5 4_554 . 3_555 115(2) ? O1 H4 O8 4_554 . . 126(5) ? O1 H4 O22 4_554 . 3_565 84.1(19) ? O1 H4 H8 4_554 . . 86(5) ? Na1 H4 Na5 . . 3_555 88.5(16) ? Na1 H4 O8 . . . 57(4) ? Na1 H4 O22 . . 3_565 96(2) ? Na1 H4 H8 . . . 80(4) ? Na5 H4 O8 3_555 . . 47(3) ? Na5 H4 O22 3_555 . 3_565 127(2) ? Na5 H4 H8 3_555 . . 82(4) ? O8 H4 O22 . . 3_565 150(6) ? O8 H4 H8 . . . 46(4) ? O22 H4 H8 3_565 . . 151(5) ? S3 H5 Na2 2_645 . . 81.0(7) ? S3 H5 O6 2_645 . . 142(3) ? S3 H5 Na4 2_645 . . 78.3(11) ? S3 H5 Na5 2_645 . . 141.2(16) ? S3 H5 O9 2_645 . 2_645 28.9(4) ? S3 H5 O18 2_645 . 2_645 26.1(6) ? S3 H5 H1 2_645 . . 135.6(15) ? S3 H5 H2 2_645 . 2_655 67.7(13) ? S3 H5 H6 2_645 . . 138(3) ? Na2 H5 O6 . . . 130(4) ? Na2 H5 Na4 . . . 128.4(16) ? Na2 H5 Na5 . . . 84.4(12) ? Na2 H5 O9 . . 2_645 105.2(10) ? Na2 H5 O18 . . 2_645 59.6(9) ? Na2 H5 H1 . . . 57.0(12) ? Na2 H5 H2 . . 2_655 137.0(17) ? Na2 H5 H6 . . . 135(3) ? O6 H5 Na4 . . . 65(2) ? O6 H5 Na5 . . . 47(2) ? O6 H5 O9 . . 2_645 113(3) ? O6 H5 O18 . . 2_645 168(4) ? O6 H5 H1 . . . 82(3) ? O6 H5 H2 . . 2_655 92(3) ? O6 H5 H6 . . . 36(2) ? Na4 H5 Na5 . . . 83.2(12) ? Na4 H5 O9 . . 2_645 50.5(7) ? Na4 H5 O18 . . 2_645 103.5(16) ? Na4 H5 H1 . . . 137.9(18) ? Na4 H5 H2 . . 2_655 74.3(14) ? Na4 H5 H6 . . . 88(3) ? Na5 H5 O9 . . 2_645 128.0(16) ? Na5 H5 O18 . . 2_645 139(2) ? Na5 H5 H1 . . . 54.8(12) ? Na5 H5 H2 . . 2_655 138.2(15) ? Na5 H5 H6 . . . 74(2) ? O9 H5 O18 2_645 . 2_645 55.0(9) ? O9 H5 H1 2_645 . . 162.1(16) ? O9 H5 H2 2_645 . 2_655 57.9(12) ? O9 H5 H6 2_645 . . 119(3) ? O18 H5 H1 2_645 . . 110.1(18) ? O18 H5 H2 2_645 . 2_655 81.2(18) ? O18 H5 H6 2_645 . . 146(4) ? H1 H5 H2 . . 2_655 134.5(19) ? H1 H5 H6 . . . 79(3) ? H2 H5 H6 2_655 . . 71(3) ? O6 H6 Na4 . . . 44(2) ? O6 H6 Na5 . . . 49(2) ? O6 H6 O8 . . 3_555 93(3) ? O6 H6 O11 . . . 150(5) ? O6 H6 H2 . . 2_655 102(3) ? O6 H6 H5 . . . 39(3) ? O6 H6 H8 . . 3_555 102(4) ? Na4 H6 Na5 . . . 79.2(10) ? Na4 H6 O8 . . 3_555 97.1(13) ? Na4 H6 O11 . . . 155.7(17) ? Na4 H6 H2 . . 2_655 71.6(13) ? Na4 H6 H5 . . . 64(2) ? Na4 H6 H8 . . 3_555 93.5(19) ? Na5 H6 O8 . . 3_555 50.1(7) ? Na5 H6 O11 . . . 125.0(17) ? Na5 H6 H2 . . 2_655 149.4(18) ? Na5 H6 H5 . . . 79(3) ? Na5 H6 H8 . . 3_555 65.3(14) ? O8 H6 O11 3_555 . . 100.9(14) ? O8 H6 H2 3_555 . 2_655 142(2) ? O8 H6 H5 3_555 . . 128(3) ? O8 H6 H8 3_555 . 3_555 17.3(12) ? O11 H6 H2 . . 2_655 84.2(15) ? O11 H6 H5 . . . 115(3) ? O11 H6 H8 . . 3_555 98.9(19) ? H2 H6 H5 2_655 . . 80(3) ? H2 H6 H8 2_655 . 3_555 124(2) ? H5 H6 H8 . . 3_555 141(3) ? Na4 H7 O10 . . 4_555 114.5(14) ? Na4 H7 O12 . . 4_545 156.0(18) ? Na4 H7 O13 . . . 41(2) ? Na4 H7 Na7 . . 2_545 83.5(12) ? Na4 H7 H1 . . 4_545 152(2) ? Na4 H7 H2 . . 4_545 125.3(18) ? Na4 H7 H3 . . . 65(2) ? O10 H7 O12 4_555 . 4_545 80.7(15) ? O10 H7 O13 4_555 . . 106(3) ? O10 H7 Na7 4_555 . 2_545 155.8(18) ? O10 H7 H1 4_555 . 4_545 72.4(15) ? O10 H7 H2 4_555 . 4_545 70.5(13) ? O10 H7 H3 4_555 . . 72(3) ? O12 H7 O13 4_545 . . 156(4) ? O12 H7 Na7 4_545 . 2_545 77.4(12) ? O12 H7 H1 4_545 . 4_545 48.1(13) ? O12 H7 H2 4_545 . 4_545 76.3(15) ? O12 H7 H3 4_545 . . 139(3) ? O13 H7 Na7 . . 2_545 98(3) ? O13 H7 H1 . . 4_545 111(3) ? O13 H7 H2 . . 4_545 84(3) ? O13 H7 H3 . . . 35(3) ? Na7 H7 H1 2_545 . 4_545 99.8(16) ? Na7 H7 H2 2_545 . 4_545 113.5(17) ? Na7 H7 H3 2_545 . . 132(4) ? H1 H7 H2 4_545 . 4_545 28.3(13) ? H1 H7 H3 4_545 . . 93(3) ? H2 H7 H3 4_545 . . 65(2) ? O1 H8 Na1 4_554 . . 133(2) ? O1 H8 O8 4_554 . . 106(4) ? O1 H8 O22 4_554 . 4_554 87.4(19) ? O1 H8 H4 4_554 . . 66(4) ? O1 H8 H6 4_554 . 3_555 128(2) ? Na1 H8 O8 . . . 54(3) ? Na1 H8 O22 . . 4_554 126.5(19) ? Na1 H8 H4 . . . 75(4) ? Na1 H8 H6 . . 3_555 97(2) ? O8 H8 O22 . . 4_554 159(6) ? O8 H8 H4 . . . 45(4) ? O8 H8 H6 . . 3_555 92(5) ? O22 H8 H4 4_554 . . 153(5) ? O22 H8 H6 4_554 . 3_555 66.6(15) ? H4 H8 H6 . . 3_555 133(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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H1 O12 . . . 0.84(4) 1.99(4) 2.811(4) 165(4) ? O5 H2 O16 . . 1_645 0.85(4) 2.05(5) 2.835(4) 154(4) ? O13 H3 O9 . . 4_555 0.84(3) 2.08(3) 2.909(4) 168(4) ? O8 H4 O22 . . 3_565 0.86(5) 2.27(5) 3.043(6) 150(6) ? O6 H5 O18 . . 2_645 0.91(3) 1.96(3) 2.857(5) 168(4) ? O6 H6 O11 . . . 0.84(4) 2.22(4) 2.979(5) 150(5) ? O13 H7 O12 . . 4_545 0.84(5) 2.06(4) 2.852(4) 156(4) ? O8 H8 O1 . . 4_554 0.88(6) 2.52(7) 2.895(5) 106(4) ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 12059.40 12792.40 321.80 o 3 0 0 116102.00 126190.00 829.50 o 4 0 0 32192.70 31707.00 483.90 o 5 0 0 35360.50 33846.00 562.80 o 6 0 0 36459.00 35982.00 637.70 o 7 0 0 37823.10 37521.20 586.20 o 8 0 0 30858.30 30864.90 503.30 o 9 0 0 22711.80 23663.30 551.00 o 10 0 0 17842.70 17163.50 911.00 o 11 0 0 12802.10 13242.20 851.30 o 1 1 0 3763.11 4313.10 112.70 o 2 1 0 594.18 877.60 68.80 o 3 1 0 23574.30 24082.80 318.10 o 4 1 0 2041.11 2279.30 98.40 o 5 1 0 1209.01 1188.80 83.70 o 6 1 0 6452.66 6446.20 153.90 o 7 1 0 670.23 651.30 73.80 o 8 1 0 41.02 -26.60 69.40 < 9 1 0 853.89 981.60 142.20 o 10 1 0 4032.26 4009.50 317.30 o 11 1 0 1178.29 1466.40 183.50 o 0 2 0 8958.05 9454.90 279.50 o 1 2 0 62922.80 68234.50 547.30 o 2 2 0 178185.00 180606.00 1008.60 o 3 2 0 40699.60 42494.20 556.60 o 4 2 0 32529.50 33744.10 555.60 o 5 2 0 21771.80 21734.50 343.30 o 6 2 0 8817.75 8475.20 170.70 o 7 2 0 36016.30 35250.90 428.10 o 8 2 0 15328.40 15040.30 320.70 o 9 2 0 12234.90 12093.60 395.40 o 10 2 0 16601.30 17375.00 641.40 o 11 2 0 8724.81 9125.40 497.30 o 1 3 0 26792.80 29805.30 434.30 o 2 3 0 658.71 816.30 113.20 o 3 3 0 4661.76 4933.50 215.70 o 4 3 0 6.09 58.50 84.80 < 5 3 0 829.27 944.40 86.80 o 6 3 0 74.75 2.20 70.40 < 7 3 0 302.99 378.30 60.10 o 8 3 0 2165.99 2265.60 161.50 o 9 3 0 68.00 -31.90 79.70 < 10 3 0 136.02 195.10 137.40 < 11 3 0 37.39 12.90 157.90 < 0 4 0 24490.40 23572.50 638.00 o 1 4 0 21149.20 22037.50 424.10 o 2 4 0 2521.04 3107.90 181.70 o 3 4 0 12025.00 12530.90 359.20 o 4 4 0 37100.70 37493.50 661.00 o 5 4 0 870.57 885.00 87.30 o 6 4 0 4199.13 3999.30 149.00 o 7 4 0 4542.41 4562.00 205.80 o 8 4 0 2537.29 2579.60 177.40 o 9 4 0 2305.59 2387.30 182.10 o 10 4 0 1424.11 1537.70 223.90 o 1 5 0 66903.70 70663.00 846.80 o 2 5 0 10105.70 10574.10 348.00 o 3 5 0 5384.95 5886.70 192.90 o 4 5 0 6217.99 6467.10 211.20 o 5 5 0 9.06 61.20 65.70 < 6 5 0 116.71 173.60 71.00 < 7 5 0 113.43 155.50 106.40 < 8 5 0 573.30 706.40 125.90 o 9 5 0 3.98 212.40 148.60 < 10 5 0 413.46 398.60 138.20 < 0 6 0 513.93 550.10 107.80 o 1 6 0 3486.09 3790.50 190.50 o 2 6 0 14243.50 14603.40 314.50 o 3 6 0 89.56 130.20 67.50 < 4 6 0 5788.55 5624.70 178.50 o 5 6 0 6753.19 6818.40 221.60 o 6 6 0 52.43 13.20 91.90 < 7 6 0 43.38 60.70 96.20 < 8 6 0 2192.92 1956.20 195.60 o 9 6 0 2838.07 2821.30 289.10 o 1 7 0 8752.20 9368.80 270.40 o 2 7 0 1.94 -8.80 67.70 < 3 7 0 3264.63 3770.10 188.00 o 4 7 0 38.06 126.60 93.50 < 5 7 0 4415.28 4441.50 253.60 o 6 7 0 7.26 115.20 110.20 < 7 7 0 113.93 126.80 109.30 < 8 7 0 1863.92 1681.80 189.60 o 9 7 0 245.98 432.80 194.10 < 0 8 0 28683.80 29392.30 586.20 o 1 8 0 14650.40 14410.20 409.60 o 2 8 0 19794.40 19850.10 596.30 o 3 8 0 13296.20 13689.60 509.40 o 4 8 0 6719.78 7011.10 317.40 o 5 8 0 8941.71 9331.20 375.60 o 6 8 0 13534.40 13621.90 465.80 o 7 8 0 13554.80 13773.00 484.40 o 8 8 0 4500.25 4613.50 300.40 o 1 9 0 6770.76 7050.80 385.60 o 2 9 0 1449.73 1237.70 186.80 o 3 9 0 430.88 390.70 132.30 < 4 9 0 678.27 947.40 153.20 o 5 9 0 780.59 1001.20 163.30 o 6 9 0 142.97 161.50 116.40 < 7 9 0 36.14 146.10 148.50 < 0 10 0 10946.90 10772.90 699.30 o 1 10 0 22051.10 23993.50 732.60 o 2 10 0 36926.10 37514.20 933.00 o 3 10 0 14785.20 15243.00 604.80 o 4 10 0 18402.70 18059.80 554.50 o 5 10 0 20619.80 20564.20 604.20 o 1 11 0 273.07 388.80 127.10 o 2 11 0 23.09 -4.90 115.60 < 3 11 0 756.18 1005.30 166.70 o -11 1 1 376.81 318.50 113.70 < -10 1 1 398.26 355.10 143.00 < -9 1 1 4695.97 4559.30 247.20 o -8 1 1 611.15 763.10 83.90 o -7 1 1 213.66 246.00 56.20 o -6 1 1 331.93 297.50 58.10 o -5 1 1 5452.93 6018.70 120.60 o -4 1 1 2270.91 2417.30 72.30 o -3 1 1 66892.50 71534.00 539.70 o -2 1 1 5307.49 6047.00 137.00 o -1 1 1 104.43 134.10 28.40 o 1 1 1 2097.87 2313.70 88.40 o 2 1 1 5474.04 6093.80 176.50 o 3 1 1 1600.47 2093.40 111.30 o 4 1 1 15477.90 16329.30 259.30 o 5 1 1 23123.50 23466.90 279.90 o 6 1 1 3372.32 3362.80 133.80 o 7 1 1 7966.43 8208.70 201.40 o 8 1 1 434.39 640.60 106.10 o 9 1 1 10467.90 10824.60 381.10 o 10 1 1 723.18 859.90 145.70 o 11 1 1 198.47 312.60 123.40 < -11 2 1 2415.82 2676.20 288.90 o -10 2 1 248.82 281.10 133.10 < -9 2 1 11699.00 11795.90 392.20 o -8 2 1 4571.32 4765.40 177.10 o -6 2 1 12398.20 12082.50 203.20 o -5 2 1 8829.30 9046.30 190.50 o -4 2 1 20626.50 22177.80 279.00 o -3 2 1 4300.13 4426.70 159.20 o -2 2 1 28911.40 30539.00 414.90 o -1 2 1 21183.90 22881.50 318.20 o 0 2 1 21322.20 22778.70 311.40 o 1 2 1 4409.11 4789.10 154.80 o 2 2 1 194.72 171.90 72.10 < 3 2 1 5934.35 5852.00 219.40 o 4 2 1 198.21 228.40 77.40 < 5 2 1 7715.47 7806.80 246.50 o 6 2 1 18165.70 18189.30 402.00 o 7 2 1 161.09 148.10 54.70 < 8 2 1 1350.76 1873.30 170.30 o 9 2 1 489.89 377.20 102.70 o 10 2 1 2407.62 2555.10 266.50 o 11 2 1 892.55 1174.00 213.10 o -11 3 1 12332.50 12524.40 580.60 o -10 3 1 3045.50 3295.90 298.10 o -9 3 1 1127.04 1232.80 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