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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 28/11/2018' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2019-07-08 _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted 2019-11-05 _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code DK5088SUP1 _journal_coeditor_notes ; ? ; _journal_techeditor_code B191493 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section B' _journal_year 2020 _journal_volume 76 _journal_issue ? _journal_page_first 18 _journal_page_last 27 _journal_paper_doi https://doi.org/10.1107/S2052520619014938 #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'van Smaalen, Sander' _publ_contact_author_address ;Laboratory of Crystallography University of Bayreuth 95447 Bayreuth Germany ; _publ_contact_author_email 'smash@uni-bayreuth.de' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section B' #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;On the Puzzling Case of Sodium Saccharinate 1.875-Hydrate: Structure Description in (3+1)-Dimensional Superspace ; loop_ _publ_author_name _publ_author_address 'Rekis, Toms' ;Laboratory of Crystallography University of Bayreuth 95447 Bayreuth Germany ; 'Schoeneleber, Andreas' ;Laboratory of Crystallography University of Bayreuth 95447 Bayreuth Germany ; 'van Smaalen, Sander' ;Laboratory of Crystallography University of Bayreuth 95447 Bayreuth Germany ; #======================================================================= # 4. TEXT # start Validation Reply Form #_vrf_PLAT112_5.C60 #; #PROBLEM: PLAT910_ALERT_3_A Missing # of FCF Reflection(s) Below Theta(Min). 85 #Note #RESPONSE: We have chosen Ag-Ka radiation in combination with the #crystal-to-detector distance of 100 mm, in order to obtain high-resolution #data. Due to the excellent crystal quality we have obtained data up to this #high resolution indeed. We do not have good experiences on our diffractometer #with combining data sets measured with different crystal-to-detector distances. #We believe to have obtained a highly accurate structure refinement, despite the #few missing low-angle reflections. #; # end Validation Reply Form data_superstucture _database_code_depnum_ccdc_archive 'CCDC 1963817' # 5. CHEMICAL DATA _chemical_name_systematic ;Sodium Saccharinate 1.875-Hydrate ; _chemical_name_common 'Sodium Saccharinate 1.875-Hydrate' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C7 H7.75 O4.875 N S Na' _chemical_formula_weight 238.8 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yabc' _space_group_IT_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 18.62120(10) _cell_length_b 28.4622(2) _cell_length_c 29.1642(2) _cell_angle_alpha 90 _cell_angle_beta 93.4511(6) _cell_angle_gamma 90 _cell_volume 15429.00(17) _cell_formula_units_Z 64 _cell_measurement_reflns_used 86894 _cell_measurement_theta_min 2.82 _cell_measurement_theta_max 29.82 _cell_measurement_temperature 95 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 1.6446 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 7845 _exptl_absorpt_coefficient_mu 0.201 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.22 _exptl_crystal_size_rad ? _exptl_crystal_colour 'white translucent' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_process_details ;CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 95 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56089 _diffrn_radiation_monochromator 'equatorial mounted graphite' _diffrn_measurement_device_type 'mar dtb diffractometer' _diffrn_detector 'image plate' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method '\f scans' _diffrn_measurement_specimen_support 'glass fiber' _diffrn_reflns_number 651280 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 29.89 _diffrn_reflns_theta_full 29.12 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0856 _diffrn_reflns_av_unetI/netI 0.0416 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -50 _diffrn_reflns_limit_k_max 50 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 88532 _reflns_number_gt 59317 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_gt 0.0509 _refine_ls_R_factor_all 0.0787 _refine_ls_wR_factor_ref 0.0547 _refine_ls_goodness_of_fit_ref 1.57 _refine_ls_goodness_of_fit_gt 1.80 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 88532 _refine_ls_number_parameters 2010 _refine_ls_number_restraints 0 _refine_ls_number_constraints 38 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'mixed' _refine_ls_shift/su_max 0.0182 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 1.64 _refine_diff_density_min -1.30 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _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 C 0.0015 0.0009 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0030 0.0019 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0218 0.0150 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0056 0.0036 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.0826 0.0763 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Na1 Na 0.00451(3) 0.880502(19) 0.252679(18) Uani 0.01584(13) 4 1 d . . . Na2 Na -0.00116(2) 1.002808(18) 0.250815(18) Uani 0.01529(13) 4 1 d . . . Na3 Na -0.00472(3) 1.126766(19) 0.248782(18) Uani 0.01521(13) 4 1 d . . . Na4 Na 0.16309(3) 1.210473(19) 0.197136(18) Uani 0.01539(13) 4 1 d . . . Na5 Na 0.17686(3) 0.943185(18) 0.189307(18) Uani 0.01553(13) 4 1 d . . . Na6 Na -0.18552(3) 1.068630(18) 0.306019(18) Uani 0.01553(13) 4 1 d . . . Na7 Na 0.08906(3) 0.387281(19) 0.158035(18) Uani 0.01576(13) 4 1 d . . . Na8 Na 0.20383(3) 0.68451(2) 0.209047(19) Uani 0.01786(14) 4 1 d . . . Na9 Na -0.16671(3) 0.804005(18) 0.297547(18) Uani 0.01558(13) 4 1 d . . . Na10 Na -0.19199(3) 0.332876(19) 0.294712(18) Uani 0.01684(14) 4 1 d . . . Na11 Na -0.02390(3) 0.30127(2) 0.249668(18) Uani 0.01697(14) 4 1 d . . . Na12 Na 0.02330(3) 0.76275(2) 0.23912(2) Uani 0.02402(17) 4 1 d . . . Na13 Na 0.15305(3) 0.440255(19) 0.277503(18) Uani 0.01688(14) 4 1 d . . . Na14 Na -0.09262(3) 0.61998(2) 0.34954(2) Uani 0.01582(15) 4 0.8763(8) d . . . Na16 Na -0.13587(3) 0.54676(3) 0.23679(2) Uani 0.02122(19) 4 0.8763(8) d . . . Na18 Na 0.10392(3) 0.56521(2) 0.21843(2) Uani 0.01753(16) 4 0.8763(8) d . . . O10w O -0.21855(5) 0.33883(4) 0.21325(3) Uani 0.0173(2) 4 1 d . . . O11w O -0.07988(5) 0.37399(4) 0.27368(3) Uani 0.0182(2) 4 1 d . . . O12w O -0.14237(6) 0.82058(4) 0.37669(4) Uani 0.0260(3) 4 1 d . . . O13w O -0.18801(5) 0.80072(3) 0.21373(3) Uani 0.0170(2) 4 1 d . . . O14w O 0.11443(5) 0.87684(3) 0.21546(3) Uani 0.0160(2) 4 1 d . . . O15w O -0.11104(5) 0.87685(3) 0.28277(3) Uani 0.0161(2) 4 1 d . . . O16w O 0.14098(6) 1.19907(4) 0.11726(4) Uani 0.0232(3) 4 1 d . . . O17w O 0.17018(6) 0.69835(4) 0.13099(4) Uani 0.0237(3) 4 1 d . . . O18w O -0.11556(5) 1.13122(3) 0.28255(3) Uani 0.0158(2) 4 1 d . . . O19w O 0.13818(6) 0.45529(4) 0.12754(5) Uani 0.0311(3) 4 1 d . . . O20w O 0.10939(5) 1.13274(3) 0.21260(3) Uani 0.0170(2) 4 1 d . . . O21w O 0.22320(5) 0.67499(4) 0.29128(4) Uani 0.0181(2) 4 1 d . . . O22w O -0.17108(6) 0.31430(4) 0.37248(4) Uani 0.0267(3) 4 1 d . . . O23w O -0.25352(5) 1.07212(4) 0.23276(3) Uani 0.0179(2) 4 1 d . . . O24w O -0.15314(7) 1.06881(4) 0.38463(4) Uani 0.0285(3) 4 1 d . . . O25w O 0.08130(5) 0.37096(4) 0.23721(3) Uani 0.0192(2) 4 1 d . . . O26w O 0.14408(5) 0.75469(3) 0.22490(3) Uani 0.0174(2) 4 1 d . . . O27w O 0.14427(6) 0.95134(4) 0.11131(4) Uani 0.0281(3) 4 1 d . . . O28w O -0.11526(5) 1.00142(3) 0.28594(3) Uani 0.0164(2) 4 1 d . . . O29w O 0.24345(5) 0.94233(4) 0.26423(3) Uani 0.0170(2) 4 1 d . . . O30w O 0.11013(5) 1.00717(3) 0.21267(3) Uani 0.0157(2) 4 1 d . . . O31w O -0.12113(5) 0.26057(4) 0.27661(4) Uani 0.0231(3) 4 1 d . . . O32w O 0.17771(5) 1.21697(3) 0.28022(3) Uani 0.0166(2) 4 1 d . . . O33w O 0.05090(5) 1.24794(4) 0.20764(3) Uani 0.0171(2) 4 1 d . . . O34w O -0.07701(5) 0.74664(4) 0.27954(4) Uani 0.0196(3) 4 1 d . . . O35w O -0.05536(6) 0.50591(4) 0.28687(4) Uani 0.0250(3) 4 1 d . . . O36w O -0.08404(6) 0.61792(4) 0.27021(4) Uani 0.0174(3) 4 0.8763(8) d . . . O38w O 0.06773(6) 0.48669(4) 0.23320(4) Uani 0.0179(3) 4 0.8763(8) d . . . O40w O 0.07341(8) 0.64227(5) 0.23614(5) Uani 0.0294(4) 4 0.8763(8) d . . . O42w O -0.14421(6) 0.55235(5) 0.37499(5) Uani 0.0232(3) 4 0.8763(8) d . . . S11 S 0.045182(15) 1.072762(11) 0.086128(10) Uani 0.01354(7) 4 1 d . . . O11 O 0.08209(5) 1.11584(3) 0.07538(3) Uani 0.0194(2) 4 1 d . . . O21 O 0.07345(5) 1.03122(3) 0.06462(3) Uani 0.0181(2) 4 1 d . . . O31 O -0.04490(5) 1.06062(3) 0.19383(3) Uani 0.0175(2) 4 1 d . . . N11 N 0.04176(5) 1.06582(4) 0.14090(4) Uani 0.0155(3) 4 1 d . . . C71 C -0.02777(6) 1.06607(4) 0.15369(4) Uani 0.0138(3) 4 1 d . . . S12 S -0.241859(15) 1.192015(11) 0.170777(11) Uani 0.01519(7) 4 1 d . . . O12 O -0.28754(5) 1.15041(4) 0.16908(4) Uani 0.0208(3) 4 1 d . . . O22 O -0.27643(6) 1.23374(4) 0.18638(4) Uani 0.0273(3) 4 1 d . . . O32 O -0.04729(5) 1.17487(4) 0.18718(3) Uani 0.0200(2) 4 1 d . . . N12 N -0.16778(6) 1.18136(4) 0.20027(4) Uani 0.0177(3) 4 1 d . . . C72 C -0.11067(6) 1.18307(4) 0.17319(4) Uani 0.0153(3) 4 1 d . . . S13 S 0.028375(15) 0.314600(11) 0.082681(10) Uani 0.01354(7) 4 1 d . . . O13 O 0.07362(5) 0.35555(3) 0.07722(3) Uani 0.0188(2) 4 1 d . . . O23 O 0.05653(5) 0.27116(3) 0.06503(3) Uani 0.0187(2) 4 1 d . . . O33 O -0.08938(4) 0.31214(4) 0.17875(3) Uani 0.0179(2) 4 1 d . . . N13 N 0.00987(5) 0.31018(4) 0.13578(4) Uani 0.0149(2) 4 1 d . . . C73 C -0.06205(6) 0.31510(4) 0.14102(4) Uani 0.0139(3) 4 1 d . . . S14 S -0.204993(15) 0.461061(11) 0.173827(11) Uani 0.01682(8) 4 1 d . . . O14 O -0.26210(5) 0.42786(4) 0.18131(4) Uani 0.0245(3) 4 1 d . . . O24 O -0.22080(5) 0.50895(3) 0.18762(3) Uani 0.0200(3) 4 1 d . . . O34 O -0.01527(5) 0.42779(4) 0.17437(3) Uani 0.0211(3) 4 1 d . . . N14 N -0.12878(6) 0.44396(4) 0.19766(4) Uani 0.0186(3) 4 1 d . . . C74 C -0.07900(6) 0.43981(4) 0.16552(4) Uani 0.0159(3) 4 1 d . . . S15 S 0.062210(15) 0.576045(12) 0.090321(10) Uani 0.01549(7) 4 1 d . . . O15 O 0.10001(5) 0.61996(4) 0.08404(3) Uani 0.0226(3) 4 1 d . . . O25 O 0.09893(5) 0.53538(4) 0.07283(3) Uani 0.0223(3) 4 1 d . . . O35 O -0.05675(5) 0.56150(4) 0.18378(3) Uani 0.0244(3) 4 1 d . . . N15 N 0.04337(5) 0.56842(4) 0.14258(4) Uani 0.0175(3) 4 1 d . . . C75 C -0.02926(6) 0.56741(5) 0.14669(4) Uani 0.0165(3) 4 1 d . . . S16 S -0.205343(15) 0.677212(11) 0.175515(11) Uani 0.01563(7) 4 1 d . . . O16 O -0.22795(5) 0.62878(4) 0.17751(4) Uani 0.0234(3) 4 1 d . . . O26 O -0.25605(5) 0.71119(4) 0.19133(4) Uani 0.0221(3) 4 1 d . . . O36 O -0.01184(5) 0.70328(4) 0.18458(4) Uani 0.0210(3) 4 1 d . . . N16 N -0.12712(6) 0.68425(4) 0.20251(4) Uani 0.0181(3) 4 1 d . . . C76 C -0.07632(6) 0.69539(4) 0.17263(4) Uani 0.0156(3) 4 1 d . . . S17 S 0.064601(15) 0.819885(11) 0.089907(10) Uani 0.01372(7) 4 1 d . . . O17 O 0.10566(5) 0.86084(3) 0.07746(3) Uani 0.0190(2) 4 1 d . . . O27 O 0.09344(5) 0.77556(3) 0.07509(3) Uani 0.0186(2) 4 1 d . . . O37 O -0.04426(5) 0.82051(4) 0.19061(3) Uani 0.0176(2) 4 1 d . . . N17 N 0.05062(5) 0.81931(4) 0.14421(4) Uani 0.0160(3) 4 1 d . . . C77 C -0.02039(6) 0.82175(4) 0.15131(4) Uani 0.0149(3) 4 1 d . . . S18 S -0.230901(15) 0.946577(11) 0.171368(10) Uani 0.01363(7) 4 1 d . . . O18 O -0.27615(5) 0.90558(3) 0.16997(3) Uani 0.0196(2) 4 1 d . . . O28 O -0.26798(5) 0.99020(3) 0.18099(3) Uani 0.0200(3) 4 1 d . . . O38 O -0.03813(4) 0.93909(3) 0.20347(3) Uani 0.0168(2) 4 1 d . . . N18 N -0.16142(5) 0.94014(4) 0.20685(4) Uani 0.0161(3) 4 1 d . . . C78 C -0.09940(6) 0.94207(4) 0.18412(4) Uani 0.0142(3) 4 1 d . . . S19 S 0.232342(14) 1.067542(11) 0.322180(11) Uani 0.01396(7) 4 1 d . . . O19 O 0.27044(5) 1.02281(3) 0.32096(3) Uani 0.0200(2) 4 1 d . . . O29 O 0.27799(5) 1.10660(4) 0.31111(4) Uani 0.0211(3) 4 1 d . . . O39 O 0.03758(4) 1.06496(3) 0.29890(3) Uani 0.0159(2) 4 1 d . . . N19 N 0.15941(5) 1.06572(4) 0.28982(4) Uani 0.0156(3) 4 1 d . . . C79 C 0.10038(6) 1.06785(4) 0.31558(4) Uani 0.0134(3) 4 1 d . . . S110 S -0.059599(15) 1.192786(11) 0.408533(10) Uani 0.01465(7) 4 1 d . . . O110 O -0.10018(5) 1.23525(4) 0.41621(3) Uani 0.0208(3) 4 1 d . . . O210 O -0.08943(5) 1.15111(4) 0.42896(3) Uani 0.0215(3) 4 1 d . . . O310 O 0.04848(5) 1.17794(3) 0.30875(3) Uani 0.0172(2) 4 1 d . . . N110 N -0.04693(5) 1.18506(4) 0.35484(4) Uani 0.0168(3) 4 1 d . . . C710 C 0.02449(6) 1.18587(4) 0.34694(4) Uani 0.0145(3) 4 1 d . . . S111 S 0.218127(14) 0.337039(10) 0.338598(10) Uani 0.01254(7) 4 1 d . . . O111 O 0.28029(4) 0.30681(3) 0.33779(3) Uani 0.0181(2) 4 1 d . . . O211 O 0.23091(4) 0.38543(3) 0.32495(3) Uani 0.0166(2) 4 1 d . . . O311 O 0.03194(5) 0.29685(3) 0.32185(3) Uani 0.0179(2) 4 1 d . . . N111 N 0.14940(5) 0.31570(4) 0.30922(3) Uani 0.0145(2) 4 1 d . . . C711 C 0.09193(6) 0.31031(4) 0.33636(4) Uani 0.0132(3) 4 1 d . . . S112 S -0.063195(15) 0.427113(11) 0.412761(11) Uani 0.01558(7) 4 1 d . . . O112 O -0.11225(5) 0.46617(4) 0.41780(3) Uani 0.0210(3) 4 1 d . . . O212 O -0.08903(5) 0.38269(3) 0.42980(3) Uani 0.0206(3) 4 1 d . . . O312 O 0.06447(5) 0.42566(4) 0.32282(3) Uani 0.0208(3) 4 1 d . . . N112 N -0.03933(5) 0.42271(4) 0.36075(4) Uani 0.0167(3) 4 1 d . . . C712 C 0.03297(6) 0.42907(4) 0.35883(4) Uani 0.0153(3) 4 1 d . . . S114 S -0.030608(15) 0.702137(12) 0.412033(10) Uani 0.01503(7) 4 1 d . . . O114 O -0.07138(5) 0.74344(4) 0.42362(3) Uani 0.0220(3) 4 1 d . . . O214 O -0.06386(5) 0.65805(4) 0.42358(3) Uani 0.0212(3) 4 1 d . . . O314 O 0.08785(5) 0.70204(4) 0.31620(3) Uani 0.0200(3) 4 1 d . . . N114 N -0.01213(5) 0.70116(4) 0.35864(4) Uani 0.0165(3) 4 1 d . . . C714 C 0.06001(6) 0.70289(4) 0.35410(4) Uani 0.0146(3) 4 1 d . . . S115 S 0.247897(14) 0.824999(10) 0.331901(10) Uani 0.01299(7) 4 1 d . . . O115 O 0.29161(5) 0.78317(3) 0.33230(3) Uani 0.0200(3) 4 1 d . . . O215 O 0.28721(4) 0.86824(3) 0.32408(3) Uani 0.0179(2) 4 1 d . . . O315 O 0.05536(4) 0.81863(3) 0.29887(3) Uani 0.0164(2) 4 1 d . . . N115 N 0.17863(5) 0.82098(4) 0.29615(4) Uani 0.0147(2) 4 1 d . . . C715 C 0.11611(6) 0.82190(4) 0.31870(4) Uani 0.0133(3) 4 1 d . . . S116 S -0.057450(15) 0.943291(11) 0.414126(10) Uani 0.01476(7) 4 1 d . . . O116 O -0.09734(5) 0.98488(4) 0.42638(3) Uani 0.0206(3) 4 1 d . . . O216 O -0.08409(5) 0.89988(4) 0.43266(3) Uani 0.0208(3) 4 1 d . . . O316 O 0.03971(5) 0.94154(3) 0.30838(3) Uani 0.0181(2) 4 1 d . . . N116 N -0.05028(5) 0.93974(4) 0.35929(4) Uani 0.0165(3) 4 1 d . . . C716 C 0.01976(6) 0.94312(4) 0.34832(4) Uani 0.0147(3) 4 1 d . . . Na15 Na -0.1086(2) 0.51422(16) 0.35054(16) Uani 0.0191(12) 4 0.1237(8) d . . . Na17 Na -0.1419(3) 0.5805(2) 0.23032(19) Uani 0.0325(18) 4 0.1237(8) d . . . Na19 Na 0.0361(3) 0.5666(2) 0.24605(18) Uani 0.0345(17) 4 0.1237(8) d . . . O37w O -0.0514(5) 0.6134(3) 0.2799(4) Uani 0.037(3) 4 0.1237(8) d . . . Hao28 H -0.1042(8) 0.9856(6) 0.3109(6) Uiso 0.0196 4 1 d . . . Hbo28 H -0.1385(8) 0.9843(6) 0.2664(6) Uiso 0.0196 4 1 d . . . Hao24 H -0.1314(10) 1.0487(7) 0.3954(7) Uiso 0.0342 4 1 d . . . Hao27 H 0.1304(10) 0.9255(7) 0.0994(7) Uiso 0.0337 4 1 d . . . Hao17 H 0.1512(9) 0.7221(7) 0.1202(6) Uiso 0.0284 4 1 d . . . Hao22 H -0.1485(10) 0.3350(7) 0.3860(7) Uiso 0.0321 4 1 d . . . Hao18 H -0.1020(8) 1.1484(6) 0.3037(6) Uiso 0.019 4 1 d . . . Hbo18 H -0.1388(8) 1.1476(6) 0.2615(6) Uiso 0.019 4 1 d . . . Hao33 H 0.0484(8) 1.2649(6) 0.1850(6) Uiso 0.0206 4 1 d . . . Hao13 H -0.1459(9) 0.8048(6) 0.2033(6) Uiso 0.0203 4 1 d . . . Hao21 H 0.1863(9) 0.6834(6) 0.3023(6) Uiso 0.0218 4 1 d . . . Hao38 H 0.0488(10) 0.4733(7) 0.2108(7) Uiso 0.0215 4 0.8763(8) d . . . O43w O -0.1468(4) 0.5847(3) 0.3797(3) Uani 0.023(2) 4 0.1237(8) d . . . Hao23 H -0.2551(9) 1.0945(6) 0.2164(6) Uiso 0.0214 4 1 d . . . Hao15 H -0.1365(8) 0.8931(6) 0.2635(6) Uiso 0.0193 4 1 d . . . Hbo15 H -0.1034(8) 0.8911(6) 0.3061(6) Uiso 0.0193 4 1 d . . . Hao12 H -0.1204(10) 0.8004(7) 0.3893(7) Uiso 0.0311 4 1 d . . . Hao34 H -0.0649(9) 0.7331(6) 0.3060(6) Uiso 0.0236 4 1 d . . . Hao31 H -0.1085(9) 0.2443(7) 0.3003(6) Uiso 0.0277 4 1 d . . . O41w O 0.0920(4) 0.6335(3) 0.2157(4) Uani 0.028(3) 4 0.1237(8) d . . . Hao32 H 0.1396(9) 1.2063(6) 0.2876(6) Uiso 0.02 4 1 d . . . Hao29 H 0.2430(9) 0.9645(6) 0.2797(6) Uiso 0.0204 4 1 d . . . Hbo29 H 0.2497(8) 0.9192(6) 0.2842(6) Uiso 0.0204 4 1 d . . . Hbo25 H 0.1028(9) 0.3542(6) 0.2553(6) Uiso 0.0231 4 1 d . . . Hao25 H 0.0469(9) 0.3810(6) 0.2534(6) Uiso 0.0231 4 1 d . . . Hao30 H 0.1339(8) 1.0256(6) 0.2335(6) Uiso 0.0188 4 1 d . . . Hao16 H 0.1205(10) 1.2169(7) 0.1050(7) Uiso 0.0278 4 1 d . . . Hao20 H 0.1367(9) 1.1168(6) 0.2290(6) Uiso 0.0204 4 1 d . . . Hbo20 H 0.0960(8) 1.1162(6) 0.1887(6) Uiso 0.0204 4 1 d . . . Hbo14 H 0.1022(8) 0.8570(6) 0.1925(6) Uiso 0.0191 4 1 d . . . Hao14 H 0.1423(8) 0.8624(6) 0.2344(6) Uiso 0.0191 4 1 d . . . Hao11 H -0.0681(9) 0.3870(6) 0.2983(6) Uiso 0.0219 4 1 d . . . Hbo11 H -0.0943(9) 0.3946(6) 0.2554(6) Uiso 0.0219 4 1 d . . . Hao19 H 0.1680(10) 0.4713(7) 0.1409(7) Uiso 0.0373 4 1 d . . . Hao26 H 0.1643(8) 0.7706(6) 0.2481(6) Uiso 0.0208 4 1 d . . . Hbo26 H 0.1535(9) 0.7678(6) 0.2044(6) Uiso 0.0208 4 1 d . . . Hbo10 H -0.2280(9) 0.3641(6) 0.2067(6) Uiso 0.0208 4 1 d . . . Hbo21 H 0.2279(9) 0.6495(6) 0.2962(6) Uiso 0.0218 4 1 d . . . Hbo30 H 0.0952(8) 1.0229(6) 0.1907(6) Uiso 0.0188 4 1 d . . . Hbo17 H 0.1457(9) 0.6754(7) 0.1190(6) Uiso 0.0284 4 1 d . . . Hbo33 H 0.0232(9) 1.2264(6) 0.2011(6) Uiso 0.0206 4 1 d . . . Hao10 H -0.1836(9) 0.3294(6) 0.2002(6) Uiso 0.0208 4 1 d . . . Hbo12 H -0.1284(10) 0.8439(7) 0.3892(7) Uiso 0.0311 4 1 d . . . Hbo13 H -0.2003(9) 0.7766(6) 0.2058(6) Uiso 0.0203 4 1 d . . . Hbo34 H -0.1016(9) 0.7280(6) 0.2642(6) Uiso 0.0236 4 1 d . . . Hbo27 H 0.1260(10) 0.9712(7) 0.0982(7) Uiso 0.0337 4 1 d . . . Hbo23 H -0.2459(9) 1.0493(6) 0.2152(6) Uiso 0.0214 4 1 d . . . Hbo22 H -0.1495(10) 0.2906(7) 0.3813(7) Uiso 0.0321 4 1 d . . . Hbo19 H 0.1175(10) 0.4745(7) 0.1101(7) Uiso 0.0373 4 1 d . . . Hbo32 H 0.1719(8) 1.2446(6) 0.2838(6) Uiso 0.02 4 1 d . . . Hao35 H -0.0358(9) 0.5250(7) 0.3046(6) Uiso 0.03 4 1 d . . . Hbo38 H 0.0365(10) 0.4884(7) 0.2502(7) Uiso 0.0215 4 0.8763(8) d . . . Hbo24 H -0.1358(10) 1.0907(7) 0.3950(7) Uiso 0.0342 4 1 d . . . Hbo31 H -0.1461(10) 0.2448(7) 0.2617(6) Uiso 0.0277 4 1 d . . . Hbo16 H 0.1209(9) 1.1748(7) 0.1085(6) Uiso 0.0278 4 1 d . . . Hbo35 H -0.0659(9) 0.4835(7) 0.3057(6) Uiso 0.03 4 1 d . . . Hbo40 H 0.0729(12) 0.6551(8) 0.2585(8) Uiso 0.0353 4 0.8763(8) d . . . O39w O 0.0966(4) 0.4964(3) 0.2199(3) Uani 0.022(2) 4 0.1237(8) d . . . Hao40 H 0.0496(12) 0.6572(8) 0.2185(8) Uiso 0.0353 4 0.8763(8) d . . . Hao42 H -0.1211(11) 0.5330(8) 0.3883(7) Uiso 0.0278 4 0.8763(8) d . . . Hbo42 H -0.1729(11) 0.5366(8) 0.3614(7) Uiso 0.0278 4 0.8763(8) d . . . S1dia S 0.20429(2) 0.54741(2) 0.32592(2) Uani 0.01310(10) 4 0.8763(8) d . . . O1dia O 0.25412(6) 0.57836(4) 0.30419(4) Uani 0.0225(3) 4 0.8763(8) d . . . O2dia O 0.22222(19) 0.49839(12) 0.32227(14) Uani 0.0146(4) 4 0.8763(8) d . . . O3dia O 0.01560(5) 0.57816(4) 0.33654(4) Uani 0.0237(3) 4 0.8763(8) d . . . N1dia N 0.12260(7) 0.55647(5) 0.30681(5) Uani 0.0180(3) 4 0.8763(8) d . . . C7dia C 0.08158(7) 0.57008(5) 0.34128(5) Uani 0.0154(3) 4 0.8763(8) d . . . S1dib S 0.1802(3) 0.54443(18) 0.32182(18) Uani 0.0252(11) 4 0.1237(8) d . . . O1dib O 0.2141(5) 0.5787(3) 0.2918(3) Uani 0.0225(3) 4 0.1237(8) d . . . O2dib O 0.2126(15) 0.4934(11) 0.3188(12) Uani 0.028(5) 4 0.1237(8) d . . . O3dib O 0.0029(4) 0.5538(3) 0.3655(3) Uani 0.0237(3) 4 0.1237(8) d . . . N1dib N 0.0966(5) 0.5427(4) 0.3196(3) Uani 0.025(3) 4 0.1237(8) d . . . C7dib C 0.0681(5) 0.5551(5) 0.3594(4) Uani 0.021(3) 4 0.1237(8) d . . . C1a C -0.04797(3) 1.078592(18) 0.07310(2) Uani 0.0140(12) 4 1 d . . . C2a C -0.08242(3) 1.073767(18) 0.11383(2) Uani 0.0140(12) 4 1 d . . . C3a C -0.15674(4) 1.077304(18) 0.11412(3) Uani 0.0175(13) 4 1 d . . . C4a C -0.19512(4) 1.085804(18) 0.07236(3) Uani 0.0203(12) 4 1 d . . . C5a C -0.15998(4) 1.090617(18) 0.03149(3) Uani 0.0204(12) 4 1 d . . . C6a C -0.08497(4) 1.087048(18) 0.03119(3) Uani 0.0176(13) 4 1 d . . . H1c3a H -0.180917 1.074016 0.142099 Uani 0.020(3) 4 1 d . . . H1c4a H -0.246577 1.088401 0.071635 Uani 0.024(2) 4 1 d . . . H1c5a H -0.187717 1.096451 0.003249 Uani 0.024(2) 4 1 d . . . H1c6a H -0.060379 1.090293 0.003362 Uani 0.020(3) 4 1 d . . . C1b C -0.20518(5) 1.20152(7) 0.11717(2) Uani 0.0139(13) 4 1 d . . . C2b C -0.13116(5) 1.19578(7) 0.12406(2) Uani 0.0138(13) 4 1 d . . . C3b C -0.08666(5) 1.20112(12) 0.08791(3) Uani 0.0166(14) 4 1 d . . . C4b C -0.11878(6) 1.21237(6) 0.04483(3) Uani 0.0183(13) 4 1 d . . . C5b C -0.19338(6) 1.21808(7) 0.03821(3) Uani 0.0187(13) 4 1 d . . . C6b C -0.23832(5) 1.21269(13) 0.07469(3) Uani 0.0171(14) 4 1 d . . . H1c3b H -0.035508 1.19722 0.092385 Uani 0.022(3) 4 1 d . . . H1c4b H -0.089176 1.216254 0.019265 Uani 0.024(2) 4 1 d . . . H1c5b H -0.214047 1.225815 0.008205 Uani 0.025(2) 4 1 d . . . H1c6b H -0.28951 1.216534 0.070499 Uani 0.023(3) 4 1 d . . . C1c C -0.06068(4) 0.32456(3) 0.05970(3) Uani 0.0140(13) 4 1 d . . . C2c C -0.10462(4) 0.32457(3) 0.09660(3) Uani 0.0141(13) 4 1 d . . . C3c C -0.17811(5) 0.33221(4) 0.08974(3) Uani 0.0170(14) 4 1 d . . . C4c C -0.20587(5) 0.33979(3) 0.04482(3) Uani 0.0194(13) 4 1 d . . . C5c C -0.16121(5) 0.33972(3) 0.00786(3) Uani 0.0194(13) 4 1 d . . . C6c C -0.08703(5) 0.33202(4) 0.01478(3) Uani 0.0169(14) 4 1 d . . . H1c3c H -0.208806 0.332267 0.115029 Uani 0.022(3) 4 1 d . . . H1c4c H -0.25652 0.345157 0.03916 Uani 0.026(3) 4 1 d . . . H1c5c H -0.181735 0.345034 -0.022682 Uani 0.026(3) 4 1 d . . . H1c6c H -0.055971 0.331902 -0.010324 Uani 0.022(3) 4 1 d . . . C1d C -0.18102(6) 0.46019(13) 0.11645(2) Uani 0.0161(14) 4 1 d . . . C2d C -0.10769(6) 0.45066(13) 0.11780(2) Uani 0.0152(14) 4 1 d . . . C3d C -0.07094(9) 0.4506(3) 0.07778(3) Uani 0.0188(15) 4 1 d . . . C4d C -0.11008(7) 0.46039(12) 0.03657(3) Uani 0.0230(14) 4 1 d . . . C5d C -0.18394(7) 0.46995(13) 0.03552(3) Uani 0.0235(14) 4 1 d . . . C6d C -0.22104(9) 0.4700(3) 0.07592(4) Uani 0.0202(15) 4 1 d . . . H1c3d H -0.020317 0.444069 0.078424 Uani 0.025(3) 4 1 d . . . H1c4d H -0.085921 0.460574 0.008401 Uani 0.032(3) 4 1 d . . . H1c5d H -0.209539 0.476565 0.006691 Uani 0.033(3) 4 1 d . . . H1c6d H -0.271658 0.47651 0.075563 Uani 0.027(3) 4 1 d . . . C1e C -0.02684(4) 0.57960(4) 0.06572(3) Uani 0.0147(15) 4 1 d . . . C2e C -0.07210(4) 0.57443(4) 0.10160(3) Uani 0.0150(15) 4 1 d . . . C3e C -0.14626(5) 0.57655(5) 0.09351(3) Uani 0.0180(17) 4 1 d . . . C4e C -0.17331(5) 0.58398(4) 0.04842(3) Uani 0.0203(15) 4 1 d . . . C5e C -0.12732(5) 0.58914(4) 0.01249(3) Uani 0.0201(15) 4 1 d . . . C6e C -0.05247(5) 0.58701(5) 0.02064(3) Uani 0.0176(17) 4 1 d . . . H1c3e H -0.177865 0.573014 0.118099 Uani 0.029(3) 4 1 d . . . H1c4e H -0.224409 0.585583 0.041921 Uani 0.033(3) 4 1 d . . . H1c5e H -0.147395 0.594223 -0.018205 Uani 0.033(3) 4 1 d . . . H1c6e H -0.020501 0.590508 -0.003754 Uani 0.028(4) 4 1 d . . . C1f C -0.17907(5) 0.69250(8) 0.12021(2) Uani 0.0153(15) 4 1 d . . . C2f C -0.10489(5) 0.69877(8) 0.12388(2) Uani 0.0147(15) 4 1 d . . . C3f C -0.06772(5) 0.71017(16) 0.08555(4) Uani 0.0189(16) 4 1 d . . . C4f C -0.10730(6) 0.71505(8) 0.04365(3) Uani 0.0225(15) 4 1 d . . . C5f C -0.18201(6) 0.70867(9) 0.04027(3) Uani 0.0237(15) 4 1 d . . . C6f C -0.21954(5) 0.69716(17) 0.07895(4) Uani 0.0207(16) 4 1 d . . . H1c3f H -0.016512 0.714557 0.0878 Uani 0.029(3) 4 1 d . . . H1c4f H -0.08286 0.722923 0.016625 Uani 0.035(3) 4 1 d . . . H1c5f H -0.207899 0.712242 0.011009 Uani 0.037(3) 4 1 d . . . H1c6f H -0.270741 0.692715 0.076991 Uani 0.032(3) 4 1 d . . . C1g C -0.02619(4) 0.82657(4) 0.06962(3) Uani 0.0145(17) 4 1 d . . . C2g C -0.06769(4) 0.82642(4) 0.10769(3) Uani 0.0144(17) 4 1 d . . . C3g C -0.14183(5) 0.83176(4) 0.10249(3) Uani 0.0171(19) 4 1 d . . . C4g C -0.17275(5) 0.83723(3) 0.05802(3) Uani 0.0206(17) 4 1 d . . . C5g C -0.13053(5) 0.83734(4) 0.01987(3) Uani 0.0212(17) 4 1 d . . . C6g C -0.05570(5) 0.83195(4) 0.02511(3) Uani 0.0179(19) 4 1 d . . . H1c3g H -0.170859 0.831696 0.128597 Uani 0.032(4) 4 1 d . . . H1c4g H -0.223917 0.840996 0.053494 Uani 0.038(3) 4 1 d . . . H1c5g H -0.15321 0.841174 -0.010341 Uani 0.039(3) 4 1 d . . . H1c6g H -0.02629 0.831977 -0.000825 Uani 0.033(4) 4 1 d . . . C1h C -0.18413(4) 0.95305(6) 0.12044(2) Uani 0.0141(14) 4 1 d . . . C2h C -0.11141(5) 0.94886(6) 0.13364(2) Uani 0.0139(14) 4 1 d . . . C3h C -0.05968(4) 0.95337(11) 0.10158(3) Uani 0.0171(15) 4 1 d . . . C4h C -0.08328(6) 0.96217(6) 0.05607(3) Uani 0.0193(14) 4 1 d . . . C5h C -0.15664(6) 0.96633(6) 0.04307(3) Uani 0.0193(14) 4 1 d . . . C6h C -0.20886(5) 0.96178(11) 0.07542(3) Uani 0.0174(15) 4 1 d . . . H1c3h H -0.00937 0.950527 0.110425 Uani 0.024(3) 4 1 d . . . H1c4h H -0.04857 0.965427 0.033231 Uani 0.027(3) 4 1 d . . . H1c5h H -0.171367 0.972386 0.011516 Uani 0.027(3) 4 1 d . . . H1c6h H -0.259274 0.964576 0.066861 Uani 0.024(3) 4 1 d . . . C1i C 0.19282(5) 1.07538(8) 0.37540(2) Uani 0.0149(15) 4 1 d . . . C2i C 0.11878(5) 1.07404(8) 0.36586(2) Uani 0.0141(15) 4 1 d . . . C3i C 0.07196(4) 1.07885(15) 0.40084(3) Uani 0.0170(17) 4 1 d . . . C4i C 0.10180(6) 1.08503(8) 0.44549(3) Uani 0.0200(15) 4 1 d . . . C5i C 0.17644(6) 1.08634(8) 0.45478(3) Uani 0.0206(16) 4 1 d . . . C6i C 0.22371(4) 1.08149(15) 0.41948(4) Uani 0.0186(17) 4 1 d . . . H1c3i H 0.020782 1.07796 0.394536 Uani 0.027(3) 4 1 d . . . H1c4i H 0.070569 1.088443 0.470291 Uani 0.032(3) 4 1 d . . . H1c5i H 0.195506 1.090637 0.485816 Uani 0.033(3) 4 1 d . . . H1c6i H 0.274953 1.082337 0.425497 Uani 0.030(4) 4 1 d . . . C1j C 0.03124(4) 1.20016(3) 0.42788(3) Uani 0.0142(15) 4 1 d . . . C2j C 0.07216(4) 1.19644(3) 0.38971(3) Uani 0.0140(15) 4 1 d . . . C3j C 0.14635(5) 1.20184(4) 0.39403(3) Uani 0.0165(17) 4 1 d . . . C4j C 0.17791(5) 1.21105(3) 0.43772(3) Uani 0.0186(15) 4 1 d . . . C5j C 0.13628(5) 1.21474(3) 0.47598(3) Uani 0.0185(15) 4 1 d . . . C6j C 0.06140(5) 1.20930(4) 0.47164(3) Uani 0.0168(17) 4 1 d . . . H1c3j H 0.174973 1.199319 0.367838 Uani 0.029(3) 4 1 d . . . H1c4j H 0.22913 1.214926 0.441619 Uani 0.033(3) 4 1 d . . . H1c5j H 0.159404 1.2211 0.505639 Uani 0.032(3) 4 1 d . . . H1c6j H 0.032393 1.211762 0.49765 Uani 0.029(4) 4 1 d . . . C1k C 0.18188(5) 0.33507(7) 0.39299(2) Uani 0.0129(11) 4 1 d . . . C2k C 0.10995(6) 0.32247(7) 0.38568(2) Uani 0.0124(11) 4 1 d . . . C3k C 0.06509(7) 0.32098(14) 0.42198(3) Uani 0.0148(12) 4 1 d . . . C4k C 0.09469(6) 0.33251(7) 0.46563(3) Uani 0.0170(11) 4 1 d . . . C5k C 0.16719(6) 0.34516(8) 0.47268(3) Uani 0.0172(12) 4 1 d . . . C6k C 0.21249(7) 0.34666(15) 0.43605(3) Uani 0.0155(13) 4 1 d . . . H1c3k H 0.015374 0.312317 0.417213 Uani 0.018(3) 4 1 d . . . H1c4k H 0.064788 0.331752 0.491311 Uani 0.022(2) 4 1 d . . . H1c5k H 0.18615 0.352924 0.503073 Uani 0.022(2) 4 1 d . . . H1c6k H 0.262262 0.35529 0.440523 Uani 0.019(3) 4 1 d . . . C1l C 0.02252(4) 0.44110(4) 0.43912(3) Uani 0.0160(12) 4 1 d . . . C2l C 0.07050(4) 0.44132(4) 0.40438(3) Uani 0.0147(12) 4 1 d . . . C3l C 0.14255(5) 0.45207(5) 0.41401(3) Uani 0.0173(13) 4 1 d . . . C4l C 0.16470(5) 0.46253(4) 0.45943(3) Uani 0.0210(12) 4 1 d . . . C5l C 0.11600(5) 0.46221(4) 0.49420(3) Uani 0.0230(12) 4 1 d . . . C6l C 0.04328(5) 0.45137(5) 0.48450(3) Uani 0.0207(14) 4 1 d . . . H1c3l H 0.176007 0.452303 0.390219 Uani 0.022(3) 4 1 d . . . H1c4l H 0.214253 0.470076 0.466982 Uani 0.028(2) 4 1 d . . . H1c5l H 0.132708 0.469544 0.525157 Uani 0.031(2) 4 1 d . . . H1c6l H 0.009482 0.45106 0.50809 Uani 0.028(3) 4 1 d . . . C1m C 0.05857(4) 0.70639(3) 0.43594(3) Uani 0.0137(12) 4 1 d . . . C2m C 0.10334(4) 0.70601(3) 0.39946(3) Uani 0.0141(12) 4 1 d . . . C3m C 0.17738(5) 0.70980(4) 0.40727(3) Uani 0.0173(13) 4 1 d . . . C4m C 0.20484(5) 0.71396(3) 0.45268(3) Uani 0.0198(12) 4 1 d . . . C5m C 0.15934(5) 0.71432(4) 0.48921(3) Uani 0.0189(12) 4 1 d . . . C6m C 0.08460(5) 0.71049(5) 0.48134(3) Uani 0.0159(14) 4 1 d . . . H1c3m H 0.208654 0.709558 0.382278 Uani 0.021(3) 4 1 d . . . H1c4m H 0.255866 0.716635 0.459 Uani 0.025(2) 4 1 d . . . H1c5m H 0.179675 0.717228 0.520116 Uani 0.023(2) 4 1 d . . . H1c6m H 0.052961 0.710703 0.506145 Uani 0.018(3) 4 1 d . . . C1n C 0.20130(5) 0.83026(7) 0.38256(2) Uani 0.0143(14) 4 1 d . . . C2n C 0.12831(5) 0.82727(7) 0.36973(2) Uani 0.0143(14) 4 1 d . . . C3n C 0.07729(5) 0.83077(12) 0.40236(3) Uani 0.0185(16) 4 1 d . . . C4n C 0.10188(6) 0.83733(6) 0.44806(3) Uani 0.0219(14) 4 1 d . . . C5n C 0.17550(6) 0.84030(7) 0.46068(3) Uani 0.0224(14) 4 1 d . . . C6n C 0.22701(5) 0.83677(12) 0.42775(3) Uani 0.0190(16) 4 1 d . . . H1c3n H 0.026803 0.828736 0.393776 Uani 0.026(3) 4 1 d . . . H1c4n H 0.067676 0.839853 0.471293 Uani 0.031(3) 4 1 d . . . H1c5n H 0.190915 0.844825 0.492378 Uani 0.032(3) 4 1 d . . . H1c6n H 0.277592 0.838768 0.436053 Uani 0.027(3) 4 1 d . . . C1o C 0.03487(4) 0.95116(3) 0.43006(3) Uani 0.0149(15) 4 1 d . . . C2o C 0.07136(4) 0.94934(3) 0.38988(3) Uani 0.0150(15) 4 1 d . . . C3o C 0.14564(5) 0.95409(4) 0.39123(3) Uani 0.0183(16) 4 1 d . . . C4o C 0.18188(4) 0.96070(3) 0.43404(4) Uani 0.0213(15) 4 1 d . . . C5o C 0.14468(4) 0.96249(3) 0.47433(4) Uani 0.0214(15) 4 1 d . . . C6o C 0.06970(5) 0.95770(4) 0.47299(3) Uani 0.0184(17) 4 1 d . . . H1c3o H 0.171234 0.952874 0.363645 Uani 0.028(3) 4 1 d . . . H1c4o H 0.233267 0.964088 0.435896 Uani 0.034(3) 4 1 d . . . H1c5o H 0.170968 0.96708 0.503323 Uani 0.034(3) 4 1 d . . . H1c6o H 0.043718 0.958873 0.500413 Uani 0.028(4) 4 1 d . . . C1p C 0.19497(6) 0.56456(8) 0.38341(3) Uani 0.0120(14) 4 0.8763(8) d . . . C2p C 0.12249(7) 0.57482(8) 0.38687(3) Uani 0.0122(14) 4 0.8763(8) d . . . C3p C 0.09723(7) 0.58996(15) 0.42818(4) Uani 0.0163(15) 4 0.8763(8) d . . . C4p C 0.14691(7) 0.59443(8) 0.46571(3) Uani 0.0194(14) 4 0.8763(8) d . . . C5p C 0.21982(7) 0.58402(8) 0.46191(3) Uani 0.0213(14) 4 0.8763(8) d . . . C6p C 0.24533(7) 0.56874(15) 0.42022(4) Uani 0.0179(16) 4 0.8763(8) d . . . H1c3p H 0.047271 0.597111 0.430854 Uani 0.021(3) 4 0.8763(8) d . . . H1c4p H 0.130799 0.604844 0.494671 Uani 0.025(3) 4 0.8763(8) d . . . H1c5p H 0.25282 0.58741 0.488284 Uani 0.029(3) 4 0.8763(8) d . . . H1c6p H 0.295197 0.561513 0.417268 Uani 0.023(3) 4 0.8763(8) d . . . C1q C 0.1895(3) 0.5644(4) 0.37939(17) Uani 0.03(2) 4 0.1237(8) d . . . C2q C 0.1220(3) 0.5697(4) 0.39667(17) Uani 0.02(2) 4 0.1237(8) d . . . C3q C 0.11516(17) 0.5860(7) 0.4411(2) Uani 0.02(2) 4 0.1237(8) d . . . C4q C 0.1781(3) 0.5967(4) 0.46743(16) Uani 0.02(2) 4 0.1237(8) d . . . C5q C 0.2459(3) 0.5912(4) 0.44974(17) Uani 0.02(2) 4 0.1237(8) d . . . C6q C 0.25275(17) 0.5749(7) 0.4049(3) Uani 0.03(2) 4 0.1237(8) d . . . H1c3q H 0.068747 0.589734 0.45326 Uani 0.06(5) 4 0.1237(8) d . . . H1c4q H 0.174854 0.607984 0.498248 Uani 0.06(4) 4 0.1237(8) d . . . H1c5q H 0.288284 0.598875 0.468625 Uani 0.06(4) 4 0.1237(8) d . . . H1c6q H 0.298962 0.571009 0.392488 Uani 0.07(5) 4 0.1237(8) 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 Na1 Na 0.0101(2) 0.0193(2) 0.0183(2) 0.00201(17) 0.00348(17) 0.00084(19) Na2 Na 0.0111(2) 0.0178(2) 0.0173(2) -0.00145(17) 0.00312(17) -0.00012(18) Na3 Na 0.0113(2) 0.0186(2) 0.0159(2) 0.00063(17) 0.00248(17) 0.00065(18) Na4 Na 0.0112(2) 0.0173(2) 0.0179(2) 0.00030(17) 0.00275(17) 0.00009(18) Na5 Na 0.0115(2) 0.0161(2) 0.0192(2) 0.00089(17) 0.00303(17) -0.00016(18) Na6 Na 0.0117(2) 0.0152(2) 0.0198(2) -0.00024(17) 0.00218(17) -0.00003(18) Na7 Na 0.0106(2) 0.0186(2) 0.0182(2) 0.00179(17) 0.00176(17) -0.00061(19) Na8 Na 0.0145(2) 0.0196(3) 0.0196(2) 0.00294(18) 0.00151(18) -0.0028(2) Na9 Na 0.0115(2) 0.0157(2) 0.0198(2) -0.00040(17) 0.00297(17) 0.00040(19) Na10 Na 0.0121(2) 0.0193(2) 0.0195(2) 0.00000(18) 0.00378(17) -0.00065(19) Na11 Na 0.0114(2) 0.0234(3) 0.0162(2) 0.00050(18) 0.00146(17) -0.0011(2) Na12 Na 0.0118(2) 0.0266(3) 0.0337(3) -0.0001(2) 0.0017(2) -0.0117(2) Na13 Na 0.0104(2) 0.0215(3) 0.0191(2) -0.00122(18) 0.00393(17) 0.0009(2) Na14 Na 0.0114(2) 0.0184(3) 0.0176(3) 0.0009(2) 0.00116(19) -0.0016(2) Na16 Na 0.0120(3) 0.0330(4) 0.0191(3) -0.0018(2) 0.0044(2) -0.0060(3) Na18 Na 0.0178(3) 0.0182(3) 0.0165(3) 0.0009(2) 0.0001(2) 0.0000(2) O10w O 0.0121(4) 0.0191(4) 0.0214(4) 0.0007(3) 0.0055(3) 0.0014(3) O11w O 0.0189(4) 0.0194(4) 0.0163(4) 0.0006(3) 0.0004(3) -0.0015(3) O12w O 0.0303(5) 0.0223(5) 0.0247(5) 0.0000(4) -0.0030(4) -0.0021(4) O13w O 0.0112(4) 0.0188(4) 0.0212(4) 0.0003(3) 0.0044(3) -0.0022(3) O14w O 0.0117(3) 0.0185(4) 0.0179(4) 0.0001(3) 0.0027(3) -0.0004(3) O15w O 0.0126(4) 0.0177(4) 0.0181(4) -0.0001(3) 0.0027(3) -0.0003(3) O16w O 0.0264(5) 0.0191(5) 0.0236(5) -0.0009(4) -0.0030(4) -0.0013(4) O17w O 0.0239(5) 0.0221(5) 0.0245(5) 0.0015(4) -0.0028(4) 0.0006(4) O18w O 0.0119(3) 0.0183(4) 0.0172(4) -0.0010(3) 0.0012(3) -0.0008(3) O19w O 0.0280(5) 0.0229(5) 0.0407(7) -0.0069(4) -0.0129(5) 0.0086(5) O20w O 0.0134(4) 0.0183(4) 0.0194(4) 0.0000(3) 0.0018(3) 0.0001(3) O21w O 0.0132(4) 0.0184(4) 0.0234(5) -0.0010(3) 0.0062(3) 0.0006(4) O22w O 0.0316(5) 0.0213(5) 0.0266(5) -0.0002(4) -0.0042(4) 0.0034(4) O23w O 0.0170(4) 0.0177(4) 0.0193(4) 0.0000(3) 0.0038(3) -0.0001(3) O24w O 0.0366(6) 0.0200(5) 0.0278(6) -0.0010(4) -0.0079(4) -0.0002(4) O25w O 0.0170(4) 0.0233(5) 0.0176(4) 0.0064(3) 0.0028(3) 0.0007(3) O26w O 0.0184(4) 0.0178(4) 0.0166(4) -0.0003(3) 0.0061(3) 0.0004(3) O27w O 0.0359(6) 0.0203(5) 0.0268(5) 0.0030(4) -0.0086(4) -0.0005(4) O28w O 0.0125(4) 0.0183(4) 0.0184(4) 0.0002(3) 0.0028(3) 0.0001(3) O29w O 0.0166(4) 0.0176(4) 0.0171(4) -0.0001(3) 0.0032(3) -0.0002(3) O30w O 0.0120(3) 0.0173(4) 0.0179(4) 0.0012(3) 0.0015(3) -0.0002(3) O31w O 0.0202(5) 0.0199(5) 0.0298(6) -0.0034(4) 0.0070(4) 0.0000(4) O32w O 0.0124(4) 0.0178(4) 0.0202(4) -0.0009(3) 0.0049(3) -0.0011(3) O33w O 0.0129(4) 0.0187(4) 0.0201(4) 0.0006(3) 0.0029(3) 0.0031(3) O34w O 0.0163(4) 0.0221(5) 0.0201(4) 0.0022(3) -0.0022(3) -0.0009(4) O35w O 0.0215(5) 0.0209(5) 0.0326(6) -0.0035(4) 0.0017(4) -0.0009(4) O36w O 0.0119(4) 0.0222(5) 0.0184(5) 0.0021(4) 0.0044(4) 0.0007(4) O38w O 0.0156(5) 0.0201(5) 0.0182(5) -0.0003(4) 0.0014(4) -0.0027(4) O40w O 0.0385(7) 0.0240(6) 0.0241(6) 0.0135(5) -0.0118(6) -0.0074(5) O42w O 0.0216(5) 0.0219(6) 0.0257(6) -0.0025(4) -0.0015(4) 0.0024(5) S11 S 0.01001(10) 0.01620(12) 0.01459(12) -0.00011(9) 0.00217(9) 0.00057(10) O11 O 0.0168(4) 0.0202(4) 0.0216(4) -0.0053(3) 0.0029(3) 0.0016(3) O21 O 0.0159(4) 0.0197(4) 0.0191(4) 0.0033(3) 0.0045(3) -0.0016(3) O31 O 0.0171(4) 0.0213(4) 0.0145(4) 0.0019(3) 0.0047(3) 0.0012(3) N11 N 0.0112(4) 0.0206(5) 0.0147(4) 0.0012(3) 0.0021(3) 0.0005(4) C71 C 0.0124(4) 0.0145(5) 0.0147(5) 0.0013(4) 0.0021(3) 0.0001(4) S12 S 0.01240(11) 0.01587(13) 0.01776(13) 0.00281(9) 0.00463(9) 0.00160(10) O12 O 0.0132(4) 0.0222(5) 0.0273(5) -0.0027(3) 0.0035(3) 0.0060(4) O22 O 0.0310(5) 0.0224(5) 0.0297(6) 0.0122(4) 0.0127(4) 0.0003(4) O32 O 0.0120(4) 0.0233(5) 0.0241(5) -0.0013(3) -0.0030(3) 0.0050(4) N12 N 0.0153(4) 0.0213(5) 0.0167(5) -0.0002(4) 0.0021(3) 0.0018(4) C72 C 0.0132(5) 0.0151(5) 0.0175(5) -0.0009(4) 0.0003(4) 0.0016(4) S13 S 0.01084(11) 0.01675(13) 0.01331(12) 0.00032(9) 0.00296(9) 0.00053(9) O13 O 0.0137(4) 0.0223(5) 0.0206(4) -0.0046(3) 0.0025(3) 0.0023(3) O23 O 0.0184(4) 0.0205(4) 0.0177(4) 0.0045(3) 0.0055(3) -0.0014(3) O33 O 0.0121(4) 0.0280(5) 0.0139(4) 0.0026(3) 0.0041(3) 0.0005(3) N13 N 0.0095(4) 0.0206(5) 0.0147(4) 0.0018(3) 0.0022(3) 0.0002(4) C73 C 0.0104(4) 0.0174(5) 0.0143(5) 0.0011(4) 0.0026(3) -0.0001(4) S14 S 0.01073(11) 0.01817(13) 0.02226(14) 0.00328(10) 0.00680(10) 0.00356(11) O14 O 0.0131(4) 0.0218(5) 0.0397(6) 0.0006(3) 0.0112(4) 0.0077(4) O24 O 0.0155(4) 0.0202(4) 0.0248(5) 0.0055(3) 0.0071(3) -0.0003(4) O34 O 0.0117(4) 0.0286(5) 0.0232(5) 0.0073(3) 0.0023(3) -0.0001(4) N14 N 0.0140(4) 0.0229(5) 0.0195(5) 0.0060(4) 0.0067(4) 0.0039(4) C74 C 0.0117(4) 0.0180(5) 0.0184(5) 0.0032(4) 0.0044(4) 0.0004(4) S15 S 0.01051(11) 0.02178(14) 0.01436(12) 0.00022(10) 0.00236(9) 0.00256(10) O15 O 0.0173(4) 0.0286(5) 0.0218(5) -0.0087(4) 0.0004(3) 0.0047(4) O25 O 0.0190(4) 0.0297(5) 0.0188(4) 0.0092(4) 0.0057(3) 0.0023(4) O35 O 0.0206(4) 0.0365(6) 0.0168(4) 0.0022(4) 0.0078(3) 0.0007(4) N15 N 0.0127(4) 0.0250(5) 0.0149(4) 0.0000(4) 0.0018(3) 0.0017(4) C75 C 0.0151(5) 0.0191(5) 0.0156(5) 0.0008(4) 0.0041(4) -0.0013(4) S16 S 0.01154(11) 0.01673(13) 0.01923(13) -0.00247(9) 0.00598(9) -0.00269(10) O16 O 0.0227(5) 0.0195(5) 0.0293(5) -0.0082(4) 0.0128(4) -0.0041(4) O26 O 0.0142(4) 0.0241(5) 0.0289(5) 0.0007(3) 0.0091(3) -0.0064(4) O36 O 0.0110(4) 0.0243(5) 0.0274(5) 0.0005(3) -0.0018(3) -0.0039(4) N16 N 0.0154(4) 0.0200(5) 0.0191(5) -0.0006(4) 0.0025(4) -0.0009(4) C76 C 0.0110(4) 0.0152(5) 0.0207(5) 0.0001(4) 0.0014(4) -0.0021(4) S17 S 0.00936(10) 0.01696(13) 0.01515(12) -0.00045(9) 0.00331(9) -0.00014(10) O17 O 0.0141(4) 0.0208(4) 0.0227(4) -0.0047(3) 0.0051(3) 0.0009(3) O27 O 0.0165(4) 0.0188(4) 0.0208(4) 0.0035(3) 0.0049(3) -0.0011(3) O37 O 0.0127(4) 0.0255(5) 0.0150(4) -0.0024(3) 0.0048(3) -0.0018(3) N17 N 0.0089(4) 0.0232(5) 0.0163(4) -0.0011(3) 0.0032(3) -0.0008(4) C77 C 0.0110(4) 0.0175(5) 0.0165(5) -0.0019(4) 0.0032(4) -0.0013(4) S18 S 0.01005(11) 0.01477(12) 0.01633(12) -0.00053(9) 0.00287(9) -0.00001(10) O18 O 0.0151(4) 0.0186(4) 0.0252(5) -0.0053(3) 0.0021(3) 0.0021(4) O28 O 0.0173(4) 0.0196(4) 0.0234(5) 0.0040(3) 0.0036(3) -0.0033(4) O38 O 0.0111(3) 0.0189(4) 0.0201(4) -0.0001(3) -0.0010(3) 0.0009(3) N18 N 0.0123(4) 0.0208(5) 0.0154(4) -0.0012(3) 0.0022(3) 0.0008(4) C78 C 0.0114(4) 0.0138(5) 0.0174(5) -0.0003(3) 0.0014(4) -0.0004(4) S19 S 0.00909(10) 0.01484(12) 0.01801(13) 0.00014(9) 0.00121(9) -0.00108(10) O19 O 0.0149(4) 0.0181(4) 0.0267(5) 0.0052(3) -0.0005(3) -0.0039(4) O29 O 0.0149(4) 0.0208(5) 0.0278(5) -0.0057(3) 0.0020(3) 0.0022(4) O39 O 0.0092(3) 0.0189(4) 0.0194(4) 0.0003(3) -0.0003(3) -0.0008(3) N19 N 0.0106(4) 0.0201(5) 0.0162(4) 0.0005(3) 0.0015(3) -0.0014(4) C79 C 0.0104(4) 0.0142(5) 0.0157(5) 0.0009(3) 0.0011(3) -0.0001(4) S110 S 0.01023(11) 0.01868(13) 0.01535(12) -0.00157(9) 0.00331(9) -0.00193(10) O110 O 0.0151(4) 0.0252(5) 0.0225(5) 0.0055(3) 0.0029(3) -0.0027(4) O210 O 0.0201(4) 0.0236(5) 0.0214(5) -0.0084(4) 0.0073(3) -0.0013(4) O310 O 0.0143(4) 0.0225(4) 0.0153(4) -0.0035(3) 0.0052(3) -0.0032(3) N110 N 0.0106(4) 0.0238(5) 0.0163(4) -0.0031(3) 0.0033(3) -0.0034(4) C710 C 0.0110(4) 0.0164(5) 0.0163(5) -0.0025(4) 0.0034(4) -0.0012(4) S111 S 0.00894(10) 0.01438(12) 0.01471(12) 0.00018(9) 0.00407(8) -0.00019(9) O111 O 0.0111(3) 0.0210(4) 0.0226(4) 0.0046(3) 0.0052(3) -0.0017(3) O211 O 0.0125(3) 0.0163(4) 0.0214(4) -0.0019(3) 0.0051(3) 0.0024(3) O311 O 0.0118(4) 0.0224(4) 0.0192(4) -0.0036(3) -0.0009(3) 0.0003(3) N111 N 0.0122(4) 0.0180(5) 0.0136(4) -0.0007(3) 0.0030(3) -0.0008(3) C711 C 0.0113(4) 0.0146(5) 0.0137(5) -0.0006(3) 0.0016(3) 0.0008(4) S112 S 0.01244(11) 0.01734(13) 0.01767(13) 0.00102(10) 0.00671(9) 0.00025(10) O112 O 0.0165(4) 0.0213(5) 0.0259(5) 0.0058(3) 0.0074(3) -0.0001(4) O212 O 0.0198(4) 0.0190(4) 0.0239(5) -0.0022(3) 0.0094(3) 0.0020(4) O312 O 0.0147(4) 0.0314(5) 0.0172(4) -0.0020(4) 0.0074(3) -0.0015(4) N112 N 0.0104(4) 0.0226(5) 0.0175(5) -0.0007(3) 0.0045(3) -0.0007(4) C712 C 0.0117(4) 0.0173(5) 0.0173(5) 0.0003(4) 0.0047(4) 0.0002(4) S114 S 0.00924(11) 0.02257(14) 0.01352(12) 0.00042(10) 0.00286(9) -0.00162(10) O114 O 0.0153(4) 0.0308(5) 0.0203(4) 0.0088(4) 0.0036(3) -0.0033(4) O214 O 0.0179(4) 0.0274(5) 0.0190(4) -0.0088(4) 0.0056(3) -0.0034(4) O314 O 0.0169(4) 0.0278(5) 0.0160(4) -0.0013(3) 0.0068(3) -0.0016(4) N114 N 0.0105(4) 0.0247(5) 0.0146(4) 0.0021(3) 0.0018(3) -0.0008(4) C714 C 0.0129(4) 0.0170(5) 0.0144(5) 0.0014(4) 0.0039(4) -0.0003(4) S115 S 0.00816(10) 0.01469(12) 0.01629(12) 0.00025(9) 0.00207(9) 0.00021(9) O115 O 0.0151(4) 0.0191(4) 0.0261(5) 0.0062(3) 0.0027(3) -0.0012(4) O215 O 0.0115(3) 0.0191(4) 0.0230(4) -0.0043(3) 0.0012(3) 0.0035(3) O315 O 0.0091(3) 0.0190(4) 0.0208(4) -0.0007(3) -0.0001(3) 0.0002(3) N115 N 0.0107(4) 0.0186(5) 0.0149(4) -0.0009(3) 0.0029(3) -0.0009(3) C715 C 0.0098(4) 0.0130(5) 0.0174(5) -0.0006(3) 0.0026(3) 0.0002(4) S116 S 0.01177(11) 0.01743(13) 0.01528(12) -0.00027(9) 0.00256(9) -0.00085(10) O116 O 0.0161(4) 0.0233(5) 0.0225(5) 0.0054(3) 0.0034(3) -0.0025(4) O216 O 0.0211(4) 0.0219(5) 0.0198(4) -0.0065(3) 0.0046(3) 0.0011(4) O316 O 0.0177(4) 0.0216(4) 0.0156(4) -0.0001(3) 0.0047(3) 0.0005(3) N116 N 0.0115(4) 0.0221(5) 0.0159(4) -0.0008(3) 0.0021(3) -0.0006(4) C716 C 0.0136(5) 0.0151(5) 0.0156(5) 0.0003(4) 0.0028(4) 0.0005(4) Na15 Na 0.0131(18) 0.021(2) 0.023(2) -0.0026(15) -0.0013(15) -0.0013(17) Na17 Na 0.019(2) 0.052(4) 0.028(3) 0.002(2) 0.0078(19) -0.008(3) Na19 Na 0.025(2) 0.055(4) 0.023(3) 0.015(2) 0.0008(19) 0.010(2) O37w O 0.015(4) 0.021(4) 0.074(8) 0.000(3) -0.008(5) -0.015(5) O43w O 0.015(3) 0.020(4) 0.035(5) 0.003(3) -0.002(3) -0.001(3) O41w O 0.012(3) 0.031(5) 0.041(6) -0.001(3) -0.001(3) -0.011(4) O39w O 0.020(4) 0.023(4) 0.024(4) -0.007(3) 0.006(3) 0.004(3) S1dia S 0.01156(18) 0.01352(17) 0.01469(19) 0.00112(16) 0.00468(17) -0.00004(13) O1dia O 0.0230(5) 0.0185(5) 0.0277(6) 0.0000(4) 0.0159(5) 0.0028(4) O2dia O 0.0125(7) 0.0119(7) 0.0198(9) 0.0012(8) 0.0053(7) -0.0021(6) O3dia O 0.0096(4) 0.0281(6) 0.0328(6) 0.0053(4) -0.0038(4) -0.0084(5) N1dia N 0.0155(6) 0.0228(6) 0.0156(5) 0.0060(5) -0.0001(4) -0.0032(5) C7dia C 0.0104(5) 0.0178(6) 0.0180(6) 0.0024(4) 0.0001(4) -0.0031(5) S1dib S 0.043(3) 0.0172(14) 0.0159(14) -0.002(2) 0.004(2) -0.0017(10) O1dib O 0.0230(5) 0.0185(5) 0.0277(6) 0.0000(4) 0.0159(5) 0.0028(4) O2dib O 0.031(10) 0.029(9) 0.025(7) -0.013(5) -0.002(6) -0.008(5) O3dib O 0.0096(4) 0.0281(6) 0.0328(6) 0.0053(4) -0.0038(4) -0.0084(5) N1dib N 0.014(4) 0.042(6) 0.017(4) 0.019(4) -0.001(3) -0.003(4) C7dib C 0.009(4) 0.033(6) 0.021(5) 0.007(4) -0.008(3) -0.006(4) C1a C 0.0125(3) 0.015(3) 0.0150(4) 0.0006(6) 0.0013(3) 0.0012(8) C2a C 0.0115(3) 0.014(3) 0.0163(4) 0.0005(6) 0.0023(3) 0.0005(8) C3a C 0.0115(4) 0.018(4) 0.0230(3) 0.0006(7) 0.0031(3) 0.0006(8) C4a C 0.0121(3) 0.020(3) 0.0284(4) 0.0006(6) -0.0013(3) 0.0024(8) C5a C 0.0164(3) 0.021(3) 0.0234(4) -0.0005(6) -0.0047(3) 0.0036(8) C6a C 0.0169(5) 0.019(4) 0.0166(3) -0.0005(7) -0.0012(3) 0.0025(8) H1c3a H 0.0132(9) 0.020(8) 0.0263(5) 0.0000(15) 0.0065(6) -0.0004(16) H1c4a H 0.0120(6) 0.022(7) 0.0376(8) 0.0006(12) -0.0021(5) 0.0029(16) H1c5a H 0.0211(6) 0.023(7) 0.0272(8) -0.0019(12) -0.0090(5) 0.0054(16) H1c6a H 0.0221(10) 0.022(8) 0.0155(6) -0.0017(15) -0.0007(6) 0.0029(17) C1b C 0.0110(4) 0.014(4) 0.0167(3) 0.0003(6) 0.0022(3) 0.0010(7) C2b C 0.0109(4) 0.014(4) 0.0167(3) -0.0006(6) 0.0019(3) 0.0009(7) C3b C 0.0125(3) 0.018(4) 0.0200(5) -0.0008(5) 0.0046(2) 0.0012(8) C4b C 0.0191(4) 0.019(4) 0.0175(3) -0.0013(6) 0.0057(3) 0.0009(7) C5b C 0.0200(4) 0.020(4) 0.0163(3) -0.0008(6) 0.0007(3) 0.0019(7) C6b C 0.0136(3) 0.019(4) 0.0189(5) 0.0007(5) -0.0002(2) 0.0024(8) H1c3b H 0.0123(3) 0.027(9) 0.0270(11) -0.0003(10) 0.0061(3) 0.0034(17) H1c4b H 0.0258(8) 0.027(7) 0.0202(5) -0.0018(12) 0.0099(5) 0.0018(14) H1c5b H 0.0278(8) 0.029(7) 0.0174(5) -0.0012(12) -0.0016(5) 0.0042(14) H1c6b H 0.0141(3) 0.029(9) 0.0251(11) 0.0021(10) -0.0020(3) 0.0053(18) C1c C 0.0125(4) 0.015(4) 0.0146(4) -0.0003(9) 0.0017(3) 0.0007(7) C2c C 0.0107(4) 0.016(4) 0.0153(4) 0.0003(9) 0.0015(3) 0.0003(7) C3c C 0.0107(4) 0.021(4) 0.0195(3) 0.0002(9) 0.0008(3) 0.0009(8) C4c C 0.0129(4) 0.023(4) 0.0222(4) -0.0013(9) -0.0026(3) 0.0035(7) C5c C 0.0172(4) 0.022(4) 0.0185(4) -0.0036(9) -0.0032(3) 0.0042(7) C6c C 0.0169(5) 0.019(4) 0.0150(4) -0.0028(10) 0.0005(3) 0.0020(8) H1c3c H 0.0108(9) 0.034(9) 0.0224(6) 0.002(2) 0.0026(7) 0.0010(16) H1c4c H 0.0134(7) 0.037(8) 0.0284(8) 0.0001(17) -0.0042(5) 0.0063(14) H1c5c H 0.0221(7) 0.036(8) 0.0204(8) -0.0050(17) -0.0058(5) 0.0077(14) H1c6c H 0.0212(9) 0.031(9) 0.0149(6) -0.003(2) 0.0022(7) 0.0029(16) C1d C 0.0116(4) 0.015(4) 0.0216(3) 0.0009(9) 0.0028(3) 0.0010(5) C2d C 0.0118(4) 0.016(4) 0.0179(3) 0.0014(9) 0.0039(3) 0.0000(5) C3d C 0.0173(3) 0.021(4) 0.0186(5) 0.0029(9) 0.0062(2) -0.0009(6) C4d C 0.0274(5) 0.025(4) 0.0174(3) 0.0043(9) 0.0042(3) -0.0016(5) C5d C 0.0265(5) 0.023(4) 0.0204(3) 0.0031(9) -0.0030(3) -0.0016(5) C6d C 0.0160(3) 0.019(5) 0.0255(5) 0.0012(10) -0.0022(2) 0.0002(6) H1c3d H 0.0183(5) 0.035(9) 0.0228(11) 0.0060(19) 0.0097(4) 0.0009(13) H1c4d H 0.0389(9) 0.041(8) 0.0181(4) 0.0092(18) 0.0081(5) -0.0002(10) H1c5d H 0.0369(9) 0.038(8) 0.0226(4) 0.0069(18) -0.0074(5) -0.0009(10) H1c6d H 0.0161(5) 0.030(10) 0.0344(11) 0.003(2) -0.0043(4) 0.0028(13) C1e C 0.0124(3) 0.016(5) 0.0157(4) -0.0003(6) 0.0025(3) 0.0012(10) C2e C 0.0120(3) 0.016(5) 0.0177(4) -0.0001(6) 0.0039(3) -0.0008(10) C3e C 0.0120(4) 0.019(5) 0.0232(4) -0.0001(6) 0.0037(3) -0.0014(11) C4e C 0.0128(3) 0.022(5) 0.0260(4) -0.0004(6) 0.0002(3) 0.0005(10) C5e C 0.0150(3) 0.023(5) 0.0221(4) -0.0009(6) -0.0017(3) 0.0027(10) C6e C 0.0146(4) 0.021(5) 0.0172(4) -0.0008(6) 0.0004(3) 0.0031(11) H1c3e H 0.0124(8) 0.048(10) 0.0268(7) 0.0007(13) 0.0060(6) 0.002(2) H1c4e H 0.0130(6) 0.054(9) 0.0323(8) 0.0004(11) -0.0008(5) 0.0049(19) H1c5e H 0.0177(6) 0.056(9) 0.0246(8) -0.0008(11) -0.0042(5) 0.0087(19) H1c6e H 0.0167(8) 0.052(11) 0.0167(8) -0.0006(13) 0.0005(7) 0.009(2) C1f C 0.0108(4) 0.017(4) 0.0185(3) -0.0007(7) 0.0028(3) -0.0018(7) C2f C 0.0108(4) 0.015(4) 0.0187(3) -0.0007(7) 0.0035(3) -0.0015(7) C3f C 0.0161(3) 0.019(5) 0.0227(5) -0.0024(7) 0.0083(2) -0.0020(8) C4f C 0.0280(4) 0.021(4) 0.0193(3) -0.0018(7) 0.0083(3) -0.0003(7) C5f C 0.0273(4) 0.025(4) 0.0184(3) 0.0014(7) -0.0004(3) -0.0003(7) C6f C 0.0153(3) 0.025(5) 0.0216(5) 0.0008(7) -0.0012(2) -0.0023(9) H1c3f H 0.0167(3) 0.039(10) 0.0319(11) -0.0065(14) 0.0113(3) -0.0014(18) H1c4f H 0.0416(9) 0.041(9) 0.0226(5) -0.0062(14) 0.0137(5) 0.0028(14) H1c5f H 0.0399(9) 0.049(9) 0.0207(5) 0.0011(14) -0.0054(5) 0.0031(14) H1c6f H 0.0154(3) 0.050(10) 0.0300(11) -0.0012(15) -0.0045(4) -0.0018(18) C1g C 0.0110(4) 0.016(5) 0.0163(4) -0.0008(9) 0.0030(3) 0.0003(7) C2g C 0.0102(4) 0.017(5) 0.0167(4) -0.0007(9) 0.0030(3) -0.0010(7) C3g C 0.0103(4) 0.021(6) 0.0207(3) 0.0001(10) 0.0032(3) -0.0003(8) C4g C 0.0114(4) 0.027(5) 0.0236(4) -0.0003(9) 0.0002(3) 0.0030(7) C5g C 0.0150(4) 0.028(5) 0.0199(4) -0.0021(9) -0.0010(3) 0.0037(8) C6g C 0.0148(5) 0.022(6) 0.0166(3) -0.0017(10) 0.0021(3) 0.0017(8) H1c3g H 0.0117(9) 0.060(12) 0.0237(5) 0.005(2) 0.0057(6) 0.0019(16) H1c4g H 0.0120(7) 0.073(10) 0.0301(8) 0.0042(18) -0.0006(5) 0.0087(15) H1c5g H 0.0196(7) 0.076(10) 0.0220(8) 0.0003(18) -0.0033(5) 0.0096(15) H1c6g H 0.0192(9) 0.063(12) 0.0168(6) 0.001(2) 0.0038(7) 0.0053(17) C1h C 0.0112(4) 0.015(4) 0.0163(3) -0.0003(5) 0.0017(3) -0.0002(6) C2h C 0.0108(4) 0.014(4) 0.0166(3) -0.0007(5) 0.0024(3) -0.0004(6) C3h C 0.0126(3) 0.020(4) 0.0192(5) -0.0016(4) 0.0045(2) -0.0005(7) C4h C 0.0182(4) 0.022(4) 0.0179(3) -0.0030(5) 0.0057(2) -0.0003(6) C5h C 0.0200(4) 0.022(4) 0.0160(3) -0.0022(5) 0.0021(3) 0.0006(6) C6h C 0.0149(3) 0.020(5) 0.0170(5) -0.0004(4) 0.0001(2) 0.0006(8) H1c3h H 0.0121(3) 0.036(9) 0.0238(10) -0.0011(8) 0.0053(3) 0.0012(16) H1c4h H 0.0226(8) 0.039(8) 0.0206(5) -0.0041(10) 0.0090(5) 0.0012(12) H1c5h H 0.0266(8) 0.037(8) 0.0165(5) -0.0026(10) 0.0012(5) 0.0032(12) H1c6h H 0.0158(3) 0.036(10) 0.0201(10) 0.0009(8) -0.0020(3) 0.0031(16) C1i C 0.0121(4) 0.016(5) 0.0168(3) 0.0006(4) 0.0002(2) -0.0010(6) C2i C 0.0117(4) 0.015(5) 0.0157(3) 0.0009(4) 0.0013(2) -0.0003(6) C3i C 0.0148(2) 0.019(5) 0.0180(5) 0.0010(4) 0.0040(2) 0.0003(7) C4i C 0.0227(4) 0.021(5) 0.0165(3) 0.0010(4) 0.0046(2) -0.0001(6) C5i C 0.0242(4) 0.022(5) 0.0159(3) 0.0003(4) -0.0009(3) -0.0011(6) C6i C 0.0166(2) 0.020(5) 0.0186(5) 0.0001(4) -0.0027(2) -0.0015(7) H1c3i H 0.0142(3) 0.044(10) 0.0232(10) 0.0011(5) 0.0056(3) -0.0021(14) H1c4i H 0.0296(8) 0.049(9) 0.0189(4) 0.0013(9) 0.0088(5) -0.0030(11) H1c5i H 0.0329(8) 0.049(9) 0.0169(5) -0.0001(9) -0.0032(5) -0.0048(11) H1c6i H 0.0173(3) 0.047(11) 0.0242(11) -0.0006(5) -0.0056(3) -0.0052(15) C1j C 0.0123(4) 0.015(5) 0.0153(4) -0.0002(8) 0.0023(3) -0.0006(10) C2j C 0.0110(4) 0.015(5) 0.0160(4) -0.0006(8) 0.0023(3) -0.0009(10) C3j C 0.0108(4) 0.020(5) 0.0190(4) 0.0001(9) 0.0018(3) -0.0010(11) C4j C 0.0123(4) 0.022(5) 0.0208(4) 0.0007(8) -0.0008(3) -0.0013(10) C5j C 0.0156(4) 0.021(5) 0.0182(4) 0.0015(8) -0.0016(3) -0.0018(10) C6j C 0.0155(4) 0.019(5) 0.0157(4) 0.0013(9) 0.0011(4) -0.0013(11) H1c3j H 0.0112(9) 0.054(10) 0.0217(7) -0.0030(19) 0.0037(7) -0.006(2) H1c4j H 0.0127(7) 0.059(9) 0.0259(9) -0.0026(16) -0.0016(6) -0.006(2) H1c5j H 0.0194(7) 0.056(9) 0.0203(9) -0.0009(17) -0.0033(6) -0.008(2) H1c6j H 0.0190(9) 0.053(11) 0.0162(7) -0.001(2) 0.0026(7) -0.006(2) C1k C 0.0100(5) 0.014(3) 0.0147(3) -0.0004(10) 0.0028(3) -0.0003(5) C2k C 0.0097(5) 0.014(3) 0.0137(3) 0.0001(10) 0.0028(3) 0.0007(5) C3k C 0.0114(4) 0.018(4) 0.0158(4) 0.0002(10) 0.0047(3) 0.0014(6) C4k C 0.0176(5) 0.020(3) 0.0143(3) 0.0004(10) 0.0055(3) 0.0010(5) C5k C 0.0188(5) 0.019(3) 0.0138(3) -0.0001(10) 0.0012(3) -0.0002(5) C6k C 0.0129(4) 0.017(4) 0.0164(4) -0.0008(10) 0.0004(3) -0.0009(6) H1c3k H 0.0113(6) 0.023(8) 0.0206(9) -0.001(2) 0.0059(4) 0.0015(13) H1c4k H 0.0238(9) 0.026(7) 0.0163(4) -0.0002(19) 0.0092(5) 0.0010(10) H1c5k H 0.0262(9) 0.024(7) 0.0145(4) -0.0009(19) -0.0006(5) -0.0012(10) H1c6k H 0.0137(6) 0.022(8) 0.0215(9) -0.002(2) -0.0013(4) -0.0023(14) C1l C 0.0161(5) 0.016(4) 0.0166(4) 0.0017(10) 0.0050(3) 0.0004(9) C2l C 0.0125(5) 0.015(4) 0.0168(4) 0.0003(10) 0.0035(3) 0.0005(9) C3l C 0.0133(5) 0.017(4) 0.0216(4) -0.0007(11) 0.0014(4) 0.0010(10) C4l C 0.0197(5) 0.018(4) 0.0247(4) -0.0007(10) -0.0031(3) -0.0017(9) C5l C 0.0274(5) 0.021(4) 0.0203(4) 0.0028(10) -0.0019(4) -0.0043(9) C6l C 0.0248(5) 0.021(4) 0.0169(4) 0.0044(11) 0.0041(4) -0.0017(10) H1c3l H 0.0121(9) 0.028(8) 0.0254(8) -0.002(2) 0.0029(8) 0.002(2) H1c4l H 0.0217(9) 0.028(7) 0.0323(8) -0.004(2) -0.0067(7) -0.0025(18) H1c5l H 0.0370(9) 0.034(7) 0.0225(8) 0.003(2) -0.0051(7) -0.0085(18) H1c6l H 0.0312(10) 0.035(8) 0.0176(8) 0.006(2) 0.0075(8) -0.002(2) C1m C 0.0103(3) 0.016(4) 0.0153(4) -0.0001(6) 0.0024(3) -0.0001(6) C2m C 0.0106(3) 0.016(4) 0.0164(4) -0.0002(6) 0.0032(3) 0.0000(6) C3m C 0.0106(4) 0.020(4) 0.0218(3) -0.0012(6) 0.0040(3) -0.0017(6) C4m C 0.0109(3) 0.024(4) 0.0247(4) -0.0009(6) 0.0003(3) -0.0040(6) C5m C 0.0141(4) 0.023(4) 0.0196(4) 0.0005(6) -0.0015(3) -0.0030(6) C6m C 0.0136(4) 0.019(4) 0.0157(3) 0.0002(7) 0.0015(3) -0.0009(6) H1c3m H 0.0123(8) 0.024(8) 0.0257(6) -0.0020(14) 0.0071(6) -0.0022(12) H1c4m H 0.0111(6) 0.032(7) 0.0321(7) -0.0013(12) -0.0009(5) -0.0070(11) H1c5m H 0.0187(7) 0.029(7) 0.0214(7) 0.0018(12) -0.0044(5) -0.0048(11) H1c6m H 0.0173(8) 0.022(9) 0.0154(6) 0.0005(14) 0.0029(6) -0.0008(12) C1n C 0.0127(4) 0.014(4) 0.0159(3) -0.0001(5) 0.0016(2) 0.0005(5) C2n C 0.0117(4) 0.014(4) 0.0173(3) 0.0004(5) 0.0034(2) 0.0006(5) C3n C 0.0159(3) 0.019(5) 0.0214(5) 0.0008(4) 0.0076(2) 0.0010(6) C4n C 0.0254(4) 0.022(4) 0.0193(3) 0.0018(5) 0.0094(2) 0.0015(5) C5n C 0.0281(4) 0.023(4) 0.0159(3) 0.0018(5) 0.0034(3) 0.0002(5) C6n C 0.0195(3) 0.021(5) 0.0166(5) 0.0002(4) -0.0004(2) -0.0004(6) H1c3n H 0.0148(3) 0.035(10) 0.0282(10) 0.0005(7) 0.0094(3) -0.0012(13) H1c4n H 0.0326(8) 0.039(8) 0.0230(5) 0.0026(10) 0.0148(5) 0.0004(10) H1c5n H 0.0383(8) 0.042(8) 0.0161(5) 0.0029(10) 0.0022(5) -0.0023(10) H1c6n H 0.0209(3) 0.038(10) 0.0202(10) -0.0005(7) -0.0040(3) -0.0035(14) C1o C 0.0134(4) 0.015(4) 0.0167(4) 0.0003(8) 0.0016(3) -0.0012(8) C2o C 0.0128(4) 0.015(4) 0.0177(4) 0.0001(8) 0.0023(3) 0.0001(8) C3o C 0.0130(5) 0.019(5) 0.0232(3) -0.0009(9) 0.0031(3) 0.0003(8) C4o C 0.0134(4) 0.023(4) 0.0272(4) -0.0008(8) -0.0007(3) -0.0015(8) C5o C 0.0169(4) 0.024(4) 0.0228(4) 0.0004(8) -0.0032(3) -0.0024(8) C6o C 0.0172(5) 0.020(5) 0.0177(3) 0.0004(9) -0.0002(3) -0.0021(8) H1c3o H 0.0148(9) 0.044(10) 0.0265(5) -0.0039(19) 0.0063(6) -0.0015(16) H1c4o H 0.0137(6) 0.052(9) 0.0352(8) -0.0038(16) -0.0011(5) -0.0052(15) H1c5o H 0.0213(7) 0.053(9) 0.0258(8) -0.0012(16) -0.0064(5) -0.0066(15) H1c6o H 0.0218(10) 0.046(11) 0.0173(5) -0.002(2) 0.0009(6) -0.0055(16) C1p C 0.0066(5) 0.014(4) 0.0157(4) 0.0004(9) 0.0019(3) -0.0001(10) C2p C 0.0075(5) 0.014(4) 0.0154(4) 0.0010(9) 0.0042(3) -0.0007(10) C3p C 0.0156(4) 0.018(4) 0.0167(6) 0.0020(9) 0.0077(3) -0.0005(11) C4p C 0.0270(5) 0.017(4) 0.0143(4) 0.0032(9) 0.0042(3) -0.0001(10) C5p C 0.0244(5) 0.021(4) 0.0176(4) 0.0030(9) -0.0041(3) -0.0025(10) C6p C 0.0120(4) 0.021(5) 0.0203(6) 0.0012(10) -0.0029(3) -0.0023(11) H1c3p H 0.0171(5) 0.024(9) 0.0223(13) 0.0037(19) 0.0119(6) -0.002(2) H1c4p H 0.0401(10) 0.020(8) 0.0145(7) 0.0062(19) 0.0067(6) 0.0003(19) H1c5p H 0.0349(10) 0.029(8) 0.0217(7) 0.0059(19) -0.0107(7) -0.0056(19) H1c6p H 0.0112(5) 0.030(10) 0.0284(13) 0.0024(19) -0.0059(6) -0.005(2) C1q C 0.041(4) 0.02(6) 0.024(7) -0.009(5) 0.001(3) -0.011(19) C2q C 0.027(4) 0.02(6) 0.026(7) -0.010(5) -0.014(3) 0.005(19) C3q C 0.010(3) 0.02(7) 0.026(8) 0.002(4) -0.006(3) 0.01(2) C4q C 0.011(4) 0.02(6) 0.016(7) 0.002(5) -0.002(3) 0.000(19) C5q C 0.010(4) 0.03(6) 0.025(7) 0.000(5) -0.002(3) -0.006(19) C6q C 0.024(3) 0.03(7) 0.033(8) -0.001(4) 0.009(3) -0.01(2) H1c3q H 0.010(4) 0.11(14) 0.054(17) 0.001(8) 0.000(5) -0.01(4) H1c4q H 0.024(9) 0.12(12) 0.027(13) -0.002(10) 0.004(6) -0.03(4) H1c5q H 0.012(9) 0.13(12) 0.047(13) -0.008(10) -0.005(6) -0.04(4) H1c6q H 0.033(4) 0.12(14) 0.065(17) -0.003(8) 0.025(6) -0.05(4) #======================================================================= # 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 Na1 Na2 . . 3.4831(7) ? Na1 Na12 . . 3.3954(8) ? Na1 O14w . . 2.3763(10) ? Na1 O15w . . 2.3743(10) ? Na1 O38 . . 2.3095(10) ? Na1 O315 . . 2.3786(10) ? Na1 O316 . . 2.4410(11) ? Na2 Na3 . . 3.5291(7) ? Na2 O28w . . 2.4140(10) ? Na2 O30w . . 2.4135(10) ? Na2 O31 . . 2.4435(10) ? Na2 O38 . . 2.3570(10) ? Na2 O39 . . 2.3442(10) ? Na3 O18w . . 2.3431(10) ? Na3 O20w . . 2.4347(10) ? Na3 O32 . . 2.3578(11) ? Na3 O39 . . 2.3901(10) ? Na3 O310 . . 2.4399(10) ? Na4 Na8 . 2_555 3.6547(7) ? Na4 O16w . . 2.3635(12) ? Na4 O21w . 2_555 2.3518(10) ? Na4 O32w . . 2.4290(11) ? Na4 O33w . . 2.3819(10) ? Na4 O115 . 2_555 2.4119(11) ? Na5 Na13 . 2_555 3.2567(7) ? Na5 O14w . . 2.3675(11) ? Na5 O27w . . 2.3304(13) ? Na5 O29w . . 2.4466(11) ? Na5 O30w . . 2.3296(11) ? Na5 O211 . 2_555 2.4311(10) ? Na6 Na16 . 2_455 3.5370(8) ? Na6 O18w . . 2.3337(10) ? Na6 O23w . . 2.4192(11) ? Na6 O24w . . 2.3350(13) ? Na6 O28w . . 2.4095(11) ? Na6 O24 . 2_455 2.4499(10) ? Na6 O16 . 2_455 2.4190(11) ? Na6 Na17 . 2_455 3.340(5) ? Na7 Na13 . . 3.9158(7) ? Na7 O19w . . 2.3392(13) ? Na7 O25w . . 2.3683(11) ? Na7 N13 . . 2.7012(12) ? Na7 O34 . . 2.3328(10) ? Na7 O215 . 2_545 2.3937(9) ? Na8 Na18 . . 3.8894(8) ? Na8 O17w . . 2.3577(12) ? Na8 O21w . . 2.4189(12) ? Na8 O26w . . 2.3460(11) ? Na8 O32w . 2_545 2.3946(10) ? Na8 O29 . 2_545 2.3240(11) ? Na9 Na10 . 2_455 3.7397(7) ? Na9 O10w . 2_455 2.3592(10) ? Na9 O12w . . 2.3727(12) ? Na9 O15w . . 2.3691(11) ? Na9 O34w . . 2.4160(11) ? Na9 O22 . 2_445 2.3240(12) ? Na10 Na11 . . 3.5817(7) ? Na10 O10w . . 2.4032(11) ? Na10 O13w . 2_445 2.4133(10) ? Na10 O22w . . 2.3385(13) ? Na10 O18 . 2_445 2.4019(11) ? Na11 O11w . . 2.4392(11) ? Na11 O31w . . 2.3258(12) ? Na11 O33w . 1_545 2.4395(11) ? Na11 O33 . . 2.3574(10) ? Na11 O311 . . 2.2946(10) ? Na12 O26w . . 2.3227(11) ? Na12 O34w . . 2.3138(11) ? Na12 O36 . . 2.3869(12) ? Na12 O315 . . 2.4079(11) ? Na13 O29w . 2_545 2.3412(11) ? Na13 O38w . . 2.3861(12) ? Na13 O312 . . 2.2143(11) ? Na13 O2dia . . 2.430(4) ? Na13 O2dib . . 2.19(3) ? Na14 Na16 . . 3.9352(9) ? Na14 O36w . . 2.3294(13) ? Na14 O42w . . 2.2947(14) ? Na14 O12 . 2_445 2.4247(10) ? Na14 O214 . . 2.4464(11) ? Na14 N114 . . 2.7584(12) ? Na14 Na15 . . 3.025(5) ? Na14 Na17 . . 3.717(6) ? Na14 O37w . . 2.225(12) ? Na14 O43w . . 1.705(8) ? Na14 O3dia . . 2.3905(12) ? Na16 O23w . 2_445 2.4028(11) ? Na16 O35w . . 2.3379(13) ? Na16 O36w . . 2.4232(14) ? Na16 O24 . . 2.3327(11) ? Na16 O35 . . 2.2387(12) ? Na16 Na15 . . 3.452(5) ? Na16 Na17 . . 0.977(7) ? Na16 Na19 . . 3.248(5) ? Na18 O38w . . 2.3815(13) ? Na18 O40w . . 2.3321(16) ? Na18 N15 . . 2.4234(12) ? Na18 Na19 . . 1.537(5) ? Na18 O41w . . 1.959(10) ? Na18 O39w . . 1.964(8) ? Na18 N1dia . . 2.5917(15) ? O10w Hbo10 . . 0.760(18) ? O10w Hao10 . . 0.818(17) ? O11w Hao11 . . 0.827(17) ? O11w Hbo11 . . 0.829(17) ? O12w Hao12 . . 0.784(19) ? O12w Hbo12 . . 0.791(19) ? O13w Hao13 . . 0.868(17) ? O13w Hbo13 . . 0.756(17) ? O14w Hbo14 . . 0.894(17) ? O14w Hao14 . . 0.843(16) ? O15w Hao15 . . 0.848(16) ? O15w Hbo15 . . 0.798(17) ? O16w Hao16 . . 0.716(19) ? O16w Hbo16 . . 0.819(19) ? O17w Hao17 . . 0.818(19) ? O17w Hbo17 . . 0.860(18) ? O18w Hao18 . . 0.813(17) ? O18w Hbo18 . . 0.866(16) ? O19w Hao19 . . 0.798(19) ? O19w Hbo19 . . 0.83(2) ? O20w Hao20 . . 0.814(16) ? O20w Hbo20 . . 0.865(17) ? O21w Hao21 . . 0.806(17) ? O21w Hbo21 . . 0.750(18) ? O22w Hao22 . . 0.812(19) ? O22w Hbo22 . . 0.818(19) ? O23w Na17 . 2_455 2.292(5) ? O23w Hao23 . . 0.794(18) ? O23w Hbo23 . . 0.847(18) ? O24w Hao24 . . 0.76(2) ? O24w Hbo24 . . 0.76(2) ? O25w Hbo25 . . 0.802(17) ? O25w Hao25 . . 0.865(17) ? O26w Hao26 . . 0.880(17) ? O26w Hbo26 . . 0.735(18) ? O27w Hao27 . . 0.85(2) ? O27w Hbo27 . . 0.75(2) ? O28w Hao28 . . 0.871(17) ? O28w Hbo28 . . 0.850(16) ? O29w Hao29 . . 0.775(18) ? O29w Hbo29 . . 0.882(17) ? O30w Hao30 . . 0.899(16) ? O30w Hbo30 . . 0.817(17) ? O31w Hao31 . . 0.854(18) ? O31w Hbo31 . . 0.764(18) ? O32w Hao32 . . 0.814(17) ? O32w Hbo32 . . 0.803(18) ? O33w Hao33 . . 0.817(17) ? O33w Hbo33 . . 0.816(17) ? O34w Hao34 . . 0.880(17) ? O34w Hbo34 . . 0.816(17) ? O35w Na15 . . 2.171(5) ? O35w Hao35 . . 0.825(18) ? O35w Hbo35 . . 0.869(19) ? O36w Na17 . . 1.873(6) ? O36w O37w . . 0.659(9) ? O38w Na19 . . 2.384(6) ? O38w Hao38 . . 0.81(2) ? O38w Hbo38 . . 0.78(2) ? O38w O39w . . 0.732(9) ? O40w Na19 . . 2.286(6) ? O40w O41w . . 0.743(11) ? O40w Hbo40 . . 0.74(2) ? O40w Hao40 . . 0.78(2) ? O42w Na15 . . 1.476(5) ? O42w O43w . . 0.931(9) ? O42w Hao42 . . 0.78(2) ? O42w Hbo42 . . 0.78(2) ? S11 O11 . . 1.4492(10) ? S11 O21 . . 1.4520(10) ? S11 N11 . . 1.6148(11) ? S11 C1a . . 1.7611(6) ? O31 C71 . . 1.2413(15) ? N11 C71 . . 1.3690(15) ? C71 C2a . . 1.5139(13) ? S12 O12 . . 1.4571(10) ? S12 O22 . . 1.4376(11) ? S12 N12 . . 1.6101(10) ? S12 C1b . . 1.7642(8) ? O32 C72 . . 1.2473(14) ? N12 C72 . . 1.3631(16) ? C72 C2b . . 1.5044(14) ? S13 O13 . . 1.4526(10) ? S13 O23 . . 1.4495(10) ? S13 N13 . . 1.6115(11) ? S13 C1c . . 1.7737(7) ? O33 C73 . . 1.2425(15) ? N13 C73 . . 1.3645(14) ? C73 C2c . . 1.5017(14) ? S14 O14 . . 1.4490(10) ? S14 O24 . . 1.4563(10) ? S14 N14 . . 1.6171(11) ? S14 C1d . . 1.7577(8) ? O34 C74 . . 1.2470(14) ? N14 C74 . . 1.3625(16) ? C74 C2d . . 1.4928(16) ? S15 O15 . . 1.4516(11) ? S15 O25 . . 1.4525(11) ? S15 N15 . . 1.5992(11) ? S15 C1e . . 1.7696(7) ? O35 C75 . . 1.2359(16) ? O35 Na17 . . 2.214(6) ? O35 Na19 . . 2.435(5) ? N15 C75 . . 1.3651(15) ? C75 C2e . . 1.5098(14) ? S16 O16 . . 1.4434(10) ? S16 O26 . . 1.4463(10) ? S16 C1f . . 1.7677(10) ? O36 C76 . . 1.2502(14) ? N16 C76 . . 1.3618(16) ? C76 C2f . . 1.4910(14) ? S17 O17 . . 1.4520(10) ? S17 O27 . . 1.4473(10) ? S17 C1g . . 1.7675(7) ? O37 C77 . . 1.2546(15) ? N17 C77 . . 1.3527(15) ? C77 C2g . . 1.5089(14) ? S18 O18 . . 1.4384(10) ? S18 O28 . . 1.4560(10) ? S18 N18 . . 1.6178(10) ? S18 C1h . . 1.7760(8) ? O38 C78 . . 1.2449(14) ? N18 C78 . . 1.3669(15) ? C78 C2h . . 1.4881(14) ? S19 O19 . . 1.4589(10) ? S19 O29 . . 1.4476(10) ? S19 N19 . . 1.6073(10) ? S19 C1i . . 1.7713(8) ? O39 C79 . . 1.2419(13) ? N19 C79 . . 1.3695(15) ? C79 C2i . . 1.4960(14) ? S110 O110 . . 1.4499(10) ? S110 O210 . . 1.4529(11) ? S110 N110 . . 1.6125(11) ? S110 C1j . . 1.7633(7) ? O310 C710 . . 1.2454(15) ? N110 C710 . . 1.3637(15) ? C710 C2j . . 1.5169(14) ? S111 O111 . . 1.4436(9) ? S111 O211 . . 1.4573(10) ? S111 N111 . . 1.6152(10) ? S111 C1k . . 1.7618(8) ? O311 C711 . . 1.2313(14) ? N111 C711 . . 1.3777(15) ? C711 C2k . . 1.4978(14) ? S112 O112 . . 1.4519(10) ? S112 O212 . . 1.4511(10) ? S112 N112 . . 1.6110(11) ? S112 C1l . . 1.7747(8) ? O112 Na15 . . 2.395(5) ? O312 C712 . . 1.2371(15) ? N112 C712 . . 1.3630(15) ? C712 C2l . . 1.5045(14) ? S114 O114 . . 1.4503(11) ? S114 O214 . . 1.4479(11) ? S114 N114 . . 1.6151(11) ? S114 C1m . . 1.7660(7) ? O314 C714 . . 1.2491(15) ? N114 C714 . . 1.3585(15) ? C714 C2m . . 1.5101(14) ? S115 O115 . . 1.4418(10) ? S115 O215 . . 1.4571(10) ? S115 N115 . . 1.6132(10) ? S115 C1n . . 1.7642(8) ? O315 C715 . . 1.2427(13) ? N115 C715 . . 1.3715(15) ? C715 C2n . . 1.4994(14) ? S116 O116 . . 1.4534(10) ? S116 O216 . . 1.4482(10) ? S116 N116 . . 1.6159(11) ? S116 C1o . . 1.7678(7) ? O316 C716 . . 1.2445(15) ? N116 C716 . . 1.3650(15) ? C716 C2o . . 1.5110(14) ? Na15 Na17 . . 3.992(7) ? Na15 O43w . . 2.305(10) ? Na15 Hao35 . . 1.986(19) ? Na15 Hbo35 . . 1.803(19) ? Na15 Hao42 . . 1.27(2) ? Na15 Hbo42 . . 1.41(2) ? Na15 O3dib . . 2.382(9) ? Na17 Na19 . . 3.342(7) ? Na17 O37w . . 2.343(11) ? Na19 O37w . . 2.370(12) ? Na19 O41w . . 2.364(11) ? Na19 Hbo38 . . 2.23(2) ? Na19 O39w . . 2.435(10) ? Na19 N1dia . . 2.340(5) ? Na19 N1dib . . 2.456(11) ? S1dia O1dia . . 1.4503(15) ? S1dia O2dia . . 1.440(4) ? S1dia N1dia . . 1.6094(14) ? S1dia S1dib . . 0.456(5) ? S1dia O1dib . . 1.360(10) ? S1dia C1p . . 1.7648(13) ? S1dia C1q . . 1.671(6) ? O1dia O1dib . . 0.831(13) ? O2dia S1dib . . 1.522(6) ? O2dia O2dib . . 0.24(3) ? O3dia C7dia . . 1.2490(17) ? O3dia O3dib . . 1.127(12) ? O3dia C7dib . . 1.324(11) ? N1dia C7dia . . 1.355(2) ? N1dia S1dib . . 1.193(5) ? N1dia N1dib . . 0.736(11) ? C7dia N1dib . . 1.052(11) ? C7dia C7dib . . 0.734(12) ? C7dia C2p . . 1.4982(18) ? S1dib O1dib . . 1.471(12) ? S1dib N1dib . . 1.562(11) ? S1dib C1q . . 1.770(8) ? O3dib C7dib . . 1.237(13) ? N1dib C7dib . . 1.355(16) ? C7dib C2p . . 1.371(11) ? C7dib C2q . . 1.491(13) ? C1a C2a . . 1.3905(9) ? C1a C6a . . 1.3874(10) ? C2a C3a . . 1.3881(9) ? C3a C4a . . 1.3956(11) ? C3a H1c3a . . 0.96 ? C4a C5a . . 1.4005(12) ? C4a H1c4a . . 0.96 ? C5a C6a . . 1.4011(10) ? C5a H1c5a . . 0.96 ? C6a H1c6a . . 0.96 ? C1b C2b . . 1.3905(13) ? C1b C6b . . 1.3874(15) ? C2b C3b . . 1.3881(13) ? C3b C4b . . 1.3956(15) ? C3b H1c3b . . 0.96 ? C4b C5b . . 1.4005(16) ? C4b H1c4b . . 0.96 ? C5b C6b . . 1.4011(15) ? C5b H1c5b . . 0.96 ? C6b H1c6b . . 0.96 ? C1c C2c . . 1.3905(11) ? C1c C6c . . 1.3874(12) ? C2c C3c . . 1.3881(11) ? C3c C4c . . 1.3956(13) ? C3c H1c3c . . 0.96 ? C4c C5c . . 1.4005(14) ? C4c H1c4c . . 0.96 ? C5c C6c . . 1.4011(13) ? C5c H1c5c . . 0.96 ? C6c H1c6c . . 0.96 ? C1d C2d . . 1.3905(19) ? C1d C6d . . 1.387(2) ? C2d C3d . . 1.3881(15) ? C3d C4d . . 1.396(2) ? C3d H1c3d . . 0.96 ? C4d C5d . . 1.401(2) ? C4d H1c4d . . 0.96 ? C5d C6d . . 1.4011(16) ? C5d H1c5d . . 0.96 ? C6d H1c6d . . 0.96 ? C1e C2e . . 1.3905(11) ? C1e C6e . . 1.3874(12) ? C2e C3e . . 1.3881(11) ? C3e C4e . . 1.3956(13) ? C3e H1c3e . . 0.96 ? C4e C5e . . 1.4005(14) ? C4e H1c4e . . 0.96 ? C5e C6e . . 1.4011(13) ? C5e H1c5e . . 0.96 ? C6e H1c6e . . 0.96 ? C1f C2f . . 1.3905(14) ? C1f C6f . . 1.3874(13) ? C2f C3f . . 1.3881(18) ? C3f C4f . . 1.3956(14) ? C3f H1c3f . . 0.96 ? C4f C5f . . 1.4005(17) ? C4f H1c4f . . 0.96 ? C5f C6f . . 1.4011(19) ? C5f H1c5f . . 0.96 ? C6f H1c6f . . 0.96 ? C1g C2g . . 1.3905(11) ? C1g C6g . . 1.3874(11) ? C2g C3g . . 1.3881(11) ? C3g C4g . . 1.3956(13) ? C3g H1c3g . . 0.96 ? C4g C5g . . 1.4005(14) ? C4g H1c4g . . 0.96 ? C5g C6g . . 1.4011(13) ? C5g H1c5g . . 0.96 ? C6g H1c6g . . 0.96 ? C1h C2h . . 1.3905(12) ? C1h C6h . . 1.3874(13) ? C2h C3h . . 1.3881(13) ? C3h C4h . . 1.3956(14) ? C3h H1c3h . . 0.96 ? C4h C5h . . 1.4005(15) ? C4h H1c4h . . 0.96 ? C5h C6h . . 1.4011(14) ? C5h H1c5h . . 0.96 ? C6h H1c6h . . 0.96 ? C1i C2i . . 1.3905(13) ? C1i C6i . . 1.3874(13) ? C2i C3i . . 1.3881(13) ? C3i C4i . . 1.3956(14) ? C3i H1c3i . . 0.96 ? C4i C5i . . 1.4005(15) ? C4i H1c4i . . 0.96 ? C5i C6i . . 1.4011(15) ? C5i H1c5i . . 0.96 ? C6i H1c6i . . 0.96 ? C1j C2j . . 1.3905(11) ? C1j C6j . . 1.3874(12) ? C2j C3j . . 1.3881(11) ? C3j C4j . . 1.3956(13) ? C3j H1c3j . . 0.96 ? C4j C5j . . 1.4005(14) ? C4j H1c4j . . 0.96 ? C5j C6j . . 1.4011(13) ? C5j H1c5j . . 0.96 ? C6j H1c6j . . 0.96 ? C1k C2k . . 1.3905(16) ? C1k C6k . . 1.3874(16) ? C2k C3k . . 1.3881(14) ? C3k C4k . . 1.3956(16) ? C3k H1c3k . . 0.96 ? C4k C5k . . 1.4005(18) ? C4k H1c4k . . 0.96 ? C5k C6k . . 1.4011(15) ? C5k H1c5k . . 0.96 ? C6k H1c6k . . 0.96 ? C1l C2l . . 1.3905(11) ? C1l C6l . . 1.3874(12) ? C2l C3l . . 1.3881(12) ? C3l C4l . . 1.3956(13) ? C3l H1c3l . . 0.96 ? C4l C5l . . 1.4005(14) ? C4l H1c4l . . 0.96 ? C5l C6l . . 1.4011(13) ? C5l H1c5l . . 0.96 ? C6l H1c6l . . 0.96 ? C1m C2m . . 1.3905(11) ? C1m C6m . . 1.3874(12) ? C2m C3m . . 1.3881(11) ? C3m C4m . . 1.3956(13) ? C3m H1c3m . . 0.96 ? C4m C5m . . 1.4005(14) ? C4m H1c4m . . 0.96 ? C5m C6m . . 1.4011(12) ? C5m H1c5m . . 0.96 ? C6m H1c6m . . 0.96 ? C1n C2n . . 1.3905(12) ? C1n C6n . . 1.3874(13) ? C2n C3n . . 1.3881(13) ? C3n C4n . . 1.3956(13) ? C3n H1c3n . . 0.96 ? C4n C5n . . 1.4005(15) ? C4n H1c4n . . 0.96 ? C5n C6n . . 1.4011(14) ? C5n H1c5n . . 0.96 ? C6n H1c6n . . 0.96 ? C1o C2o . . 1.3905(11) ? C1o C6o . . 1.3874(12) ? C2o C3o . . 1.3881(11) ? C3o C4o . . 1.3956(13) ? C3o H1c3o . . 0.96 ? C4o C5o . . 1.4005(14) ? C4o H1c4o . . 0.96 ? C5o C6o . . 1.4011(13) ? C5o H1c5o . . 0.96 ? C6o H1c6o . . 0.96 ? C1p C2p . . 1.3905(18) ? C1p C6p . . 1.3874(16) ? C1p C1q . . 0.147(5) ? C1p C2q . . 1.439(6) ? C1p C6q . . 1.252(7) ? C2p C3p . . 1.388(2) ? C2p C1q . . 1.318(7) ? C2p C2q . . 0.314(7) ? C3p C4p . . 1.3956(17) ? C3p H1c3p . . 0.96 ? C3p C2q . . 1.204(8) ? C3p C3q . . 0.494(7) ? C3p H1c3q . . 0.9223 ? C4p C5p . . 1.401(2) ? C4p H1c4p . . 0.96 ? C4p C3q . . 0.939(8) ? C4p C4q . . 0.579(6) ? C5p C6p . . 1.401(2) ? C5p H1c5p . . 0.96 ? C5p C4q . . 0.884(8) ? C5p C5q . . 0.646(7) ? C6p H1c6p . . 0.96 ? C6p C1q . . 1.534(5) ? C6p C5q . . 1.076(9) ? C6p C6q . . 0.500(10) ? H1c3p H1c3q . . 0.7625 ? H1c4p H1c4q . . 0.8173 ? H1c6p C6q . . 0.9237 ? H1c6p H1c6q . . 0.7677 ? C1q C2q . . 1.390(9) ? C1q C6q . . 1.387(9) ? C2q C3q . . 1.388(11) ? C3q C4q . . 1.396(9) ? C3q H1c3q . . 0.96 ? C4q C5q . . 1.401(9) ? C4q H1c4q . . 0.96 ? C5q C6q . . 1.401(12) ? C5q H1c5q . . 0.96 ? C6q H1c6q . . 0.96 ? 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 Na2 Na1 Na12 . . . 171.10(2) ? Na2 Na1 O14w . . . 93.60(3) ? Na2 Na1 O15w . . . 91.28(3) ? Na2 Na1 O38 . . . 42.24(3) ? Na2 Na1 O315 . . . 139.41(3) ? Na2 Na1 O316 . . . 46.04(2) ? Na12 Na1 O14w . . . 78.80(3) ? Na12 Na1 O15w . . . 95.85(3) ? Na12 Na1 O38 . . . 132.40(3) ? Na12 Na1 O315 . . . 45.17(3) ? Na12 Na1 O316 . . . 138.99(3) ? O14w Na1 O15w . . . 172.56(4) ? O14w Na1 O38 . . . 91.21(4) ? O14w Na1 O315 . . . 84.36(3) ? O14w Na1 O316 . . . 97.53(4) ? O15w Na1 O38 . . . 88.62(4) ? O15w Na1 O315 . . . 95.57(4) ? O15w Na1 O316 . . . 89.90(4) ? O38 Na1 O315 . . . 175.32(4) ? O38 Na1 O316 . . . 88.18(4) ? O315 Na1 O316 . . . 93.91(4) ? Na1 Na2 Na3 . . . 179.334(18) ? Na1 Na2 O28w . . . 90.21(3) ? Na1 Na2 O30w . . . 91.87(3) ? Na1 Na2 O31 . . . 133.81(3) ? Na1 Na2 O38 . . . 41.20(2) ? Na1 Na2 O39 . . . 137.47(3) ? Na3 Na2 O28w . . . 90.42(3) ? Na3 Na2 O30w . . . 87.51(3) ? Na3 Na2 O31 . . . 46.38(2) ? Na3 Na2 O38 . . . 139.01(3) ? Na3 Na2 O39 . . . 42.30(2) ? O28w Na2 O30w . . . 176.90(4) ? O28w Na2 O31 . . . 91.94(3) ? O28w Na2 O38 . . . 90.14(3) ? O28w Na2 O39 . . . 90.31(3) ? O30w Na2 O31 . . . 84.96(3) ? O30w Na2 O38 . . . 89.90(4) ? O30w Na2 O39 . . . 89.72(3) ? O31 Na2 O38 . . . 92.64(4) ? O31 Na2 O39 . . . 88.66(3) ? O38 Na2 O39 . . . 178.60(4) ? Na2 Na3 O18w . . . 93.62(3) ? Na2 Na3 O20w . . . 93.50(3) ? Na2 Na3 O32 . . . 126.76(3) ? Na2 Na3 O39 . . . 41.31(2) ? Na2 Na3 O310 . . . 125.33(3) ? O18w Na3 O20w . . . 172.84(4) ? O18w Na3 O32 . . . 91.41(4) ? O18w Na3 O39 . . . 92.81(4) ? O18w Na3 O310 . . . 89.79(3) ? O20w Na3 O32 . . . 83.77(3) ? O20w Na3 O39 . . . 93.00(3) ? O20w Na3 O310 . . . 86.66(3) ? O32 Na3 O39 . . . 167.60(4) ? O32 Na3 O310 . . . 107.63(4) ? O39 Na3 O310 . . . 84.05(3) ? Na8 Na4 O16w 2_555 . . 141.28(3) ? Na8 Na4 O21w 2_555 . 2_555 40.68(3) ? Na8 Na4 O32w 2_555 . . 40.39(2) ? Na8 Na4 O33w 2_555 . . 123.69(3) ? Na8 Na4 O115 2_555 . 2_555 101.77(3) ? O16w Na4 O21w . . 2_555 100.63(4) ? O16w Na4 O32w . . . 174.92(4) ? O16w Na4 O33w . . . 94.94(4) ? O16w Na4 O115 . . 2_555 79.10(4) ? O21w Na4 O32w 2_555 . . 81.00(4) ? O21w Na4 O33w 2_555 . . 164.34(4) ? O21w Na4 O115 2_555 . 2_555 95.08(4) ? O32w Na4 O33w . . . 83.35(4) ? O32w Na4 O115 . . 2_555 105.62(4) ? O33w Na4 O115 . . 2_555 89.42(4) ? Na13 Na5 O14w 2_555 . . 111.80(3) ? Na13 Na5 O27w 2_555 . . 118.95(4) ? Na13 Na5 O29w 2_555 . . 45.80(3) ? Na13 Na5 O30w 2_555 . . 117.35(3) ? Na13 Na5 O211 2_555 . 2_555 49.39(2) ? O14w Na5 O27w . . . 106.85(4) ? O14w Na5 O29w . . . 86.37(4) ? O14w Na5 O30w . . . 104.38(4) ? O14w Na5 O211 . . 2_555 83.19(3) ? O27w Na5 O29w . . . 163.93(4) ? O27w Na5 O30w . . . 95.48(4) ? O27w Na5 O211 . . 2_555 92.61(4) ? O29w Na5 O30w . . . 89.84(4) ? O29w Na5 O211 . . 2_555 79.67(3) ? O30w Na5 O211 . . 2_555 166.74(4) ? Na16 Na6 O18w 2_455 . . 124.10(3) ? Na16 Na6 O23w 2_455 . . 42.64(3) ? Na16 Na6 O24w 2_455 . . 121.92(4) ? Na16 Na6 O28w 2_455 . . 106.69(3) ? Na16 Na6 O24 2_455 . 2_455 41.04(3) ? Na16 Na6 O16 2_455 . 2_455 64.62(3) ? Na16 Na6 Na17 2_455 . 2_455 15.99(12) ? O18w Na6 O23w . . . 88.94(4) ? O18w Na6 O24w . . . 99.82(4) ? O18w Na6 O28w . . . 102.35(4) ? O18w Na6 O24 . . 2_455 164.59(4) ? O18w Na6 O16 . . 2_455 84.74(4) ? O18w Na6 Na17 . . 2_455 112.02(12) ? O23w Na6 O24w . . . 163.23(4) ? O23w Na6 O28w . . . 94.64(4) ? O23w Na6 O24 . . 2_455 75.99(4) ? O23w Na6 O16 . . 2_455 80.03(4) ? O23w Na6 Na17 . . 2_455 43.35(10) ? O24w Na6 O28w . . . 97.38(4) ? O24w Na6 O24 . . 2_455 94.02(4) ? O24w Na6 O16 . . 2_455 86.51(4) ? O24w Na6 Na17 . . 2_455 119.89(10) ? O28w Na6 O24 . . 2_455 82.38(3) ? O28w Na6 O16 . . 2_455 171.13(4) ? O28w Na6 Na17 . . 2_455 121.83(12) ? O24 Na6 O16 2_455 . 2_455 89.42(4) ? O24 Na6 Na17 2_455 . 2_455 54.30(12) ? O16 Na6 Na17 2_455 . 2_455 49.72(12) ? Na13 Na7 O19w . . . 85.10(4) ? Na13 Na7 O25w . . . 40.63(3) ? Na13 Na7 N13 . . . 131.23(3) ? Na13 Na7 O34 . . . 80.83(3) ? Na13 Na7 O215 . . 2_545 69.87(3) ? O19w Na7 O25w . . . 125.53(5) ? O19w Na7 N13 . . . 143.24(4) ? O19w Na7 O34 . . . 91.04(4) ? O19w Na7 O215 . . 2_545 82.93(4) ? O25w Na7 N13 . . . 90.60(4) ? O25w Na7 O34 . . . 78.31(4) ? O25w Na7 O215 . . 2_545 81.80(4) ? N13 Na7 O34 . . . 90.08(4) ? N13 Na7 O215 . . 2_545 111.89(4) ? O34 Na7 O215 . . 2_545 150.45(4) ? Na4 Na8 Na18 2_545 . . 115.435(18) ? Na4 Na8 O17w 2_545 . . 144.88(3) ? Na4 Na8 O21w 2_545 . . 39.33(2) ? Na4 Na8 O26w 2_545 . . 89.34(3) ? Na4 Na8 O32w 2_545 . 2_545 41.09(3) ? Na4 Na8 O29 2_545 . 2_545 106.25(3) ? Na18 Na8 O17w . . . 96.51(3) ? Na18 Na8 O21w . . . 82.87(3) ? Na18 Na8 O26w . . . 119.67(3) ? Na18 Na8 O32w . . 2_545 140.21(3) ? Na18 Na8 O29 . . 2_545 42.48(3) ? O17w Na8 O21w . . . 172.38(4) ? O17w Na8 O26w . . . 86.93(4) ? O17w Na8 O32w . . 2_545 104.54(4) ? O17w Na8 O29 . . 2_545 87.10(4) ? O21w Na8 O26w . . . 86.80(4) ? O21w Na8 O32w . . 2_545 80.35(4) ? O21w Na8 O29 . . 2_545 97.39(4) ? O26w Na8 O32w . . 2_545 95.16(4) ? O26w Na8 O29 . . 2_545 160.10(4) ? O32w Na8 O29 2_545 . 2_545 104.71(4) ? Na10 Na9 O10w 2_455 . 2_455 38.68(3) ? Na10 Na9 O12w 2_455 . . 137.83(3) ? Na10 Na9 O15w 2_455 . . 88.48(3) ? Na10 Na9 O34w 2_455 . . 117.24(3) ? Na10 Na9 O22 2_455 . 2_445 91.42(3) ? O10w Na9 O12w 2_455 . . 99.48(4) ? O10w Na9 O15w 2_455 . . 90.62(4) ? O10w Na9 O34w 2_455 . . 152.54(4) ? O10w Na9 O22 2_455 . 2_445 88.19(4) ? O12w Na9 O15w . . . 86.73(4) ? O12w Na9 O34w . . . 104.59(4) ? O12w Na9 O22 . . 2_445 92.16(4) ? O15w Na9 O34w . . . 103.65(4) ? O15w Na9 O22 . . 2_445 178.21(4) ? O34w Na9 O22 . . 2_445 77.98(4) ? Na9 Na10 Na11 2_445 . . 105.872(17) ? Na9 Na10 O10w 2_445 . . 37.84(2) ? Na9 Na10 O13w 2_445 . 2_445 40.21(3) ? Na9 Na10 O22w 2_445 . . 135.81(3) ? Na9 Na10 O18 2_445 . 2_445 108.47(3) ? Na11 Na10 O10w . . . 77.73(3) ? Na11 Na10 O13w . . 2_445 133.75(3) ? Na11 Na10 O22w . . . 101.57(3) ? Na11 Na10 O18 . . 2_445 128.14(3) ? O10w Na10 O13w . . 2_445 77.98(3) ? O10w Na10 O22w . . . 170.75(5) ? O10w Na10 O18 . . 2_445 108.78(4) ? O13w Na10 O22w 2_445 . . 96.46(4) ? O13w Na10 O18 2_445 . 2_445 96.86(4) ? O22w Na10 O18 . . 2_445 79.04(4) ? Na10 Na11 O11w . . . 44.23(3) ? Na10 Na11 O31w . . . 44.42(3) ? Na10 Na11 O33w . . 1_545 151.47(3) ? Na10 Na11 O33 . . . 82.62(3) ? Na10 Na11 O311 . . . 92.01(3) ? O11w Na11 O31w . . . 88.32(4) ? O11w Na11 O33w . . 1_545 159.88(4) ? O11w Na11 O33 . . . 86.16(4) ? O11w Na11 O311 . . . 87.76(4) ? O31w Na11 O33w . . 1_545 109.85(4) ? O31w Na11 O33 . . . 89.41(4) ? O31w Na11 O311 . . . 88.95(4) ? O33w Na11 O33 1_545 . . 85.51(4) ? O33w Na11 O311 1_545 . . 100.72(4) ? O33 Na11 O311 . . . 173.75(4) ? Na1 Na12 O26w . . . 103.06(3) ? Na1 Na12 O34w . . . 92.53(3) ? Na1 Na12 O36 . . . 138.72(3) ? Na1 Na12 O315 . . . 44.47(3) ? O26w Na12 O34w . . . 153.05(5) ? O26w Na12 O36 . . . 92.33(4) ? O26w Na12 O315 . . . 89.65(4) ? O34w Na12 O36 . . . 90.10(4) ? O34w Na12 O315 . . . 86.26(4) ? O36 Na12 O315 . . . 175.38(4) ? Na5 Na13 Na7 2_545 . . 120.847(19) ? Na5 Na13 O29w 2_545 . 2_545 48.52(3) ? Na5 Na13 O38w 2_545 . . 138.67(4) ? Na5 Na13 O312 2_545 . . 125.00(3) ? Na5 Na13 O2dia 2_545 . . 49.30(9) ? Na5 Na13 O2dib 2_545 . . 50.8(8) ? Na7 Na13 O29w . . 2_545 76.30(3) ? Na7 Na13 O38w . . . 64.81(3) ? Na7 Na13 O312 . . . 105.13(3) ? Na7 Na13 O2dia . . . 149.77(9) ? Na7 Na13 O2dib . . . 150.2(9) ? O29w Na13 O38w 2_545 . . 104.30(4) ? O29w Na13 O312 2_545 . . 168.86(4) ? O29w Na13 O2dia 2_545 . . 80.56(10) ? O29w Na13 O2dib 2_545 . . 81.9(8) ? O38w Na13 O312 . . . 86.05(4) ? O38w Na13 O2dia . . . 103.21(9) ? O38w Na13 O2dib . . . 102.2(8) ? O312 Na13 O2dia . . . 101.34(10) ? O312 Na13 O2dib . . . 100.2(8) ? O2dia Na13 O2dib . . . 1.5(8) ? Na16 Na14 O36w . . . 34.88(3) ? Na16 Na14 O42w . . . 75.94(4) ? Na16 Na14 O12 . . 2_445 82.12(3) ? Na16 Na14 O214 . . . 174.30(3) ? Na16 Na14 N114 . . . 127.37(3) ? Na16 Na14 Na15 . . . 57.72(9) ? Na16 Na14 Na17 . . . 14.30(11) ? Na16 Na14 O37w . . . 41.9(2) ? Na16 Na14 O43w . . . 91.2(3) ? Na16 Na14 O3dia . . . 74.68(3) ? O36w Na14 O42w . . . 110.80(5) ? O36w Na14 O12 . . 2_445 84.46(4) ? O36w Na14 O214 . . . 149.70(5) ? O36w Na14 N114 . . . 92.72(4) ? O36w Na14 Na15 . . . 89.86(9) ? O36w Na14 Na17 . . . 24.70(10) ? O36w Na14 O37w . . . 16.4(2) ? O36w Na14 O43w . . . 125.1(3) ? O36w Na14 O3dia . . . 73.79(4) ? O42w Na14 O12 . . 2_445 88.54(4) ? O42w Na14 O214 . . . 99.20(5) ? O42w Na14 N114 . . . 155.14(5) ? O42w Na14 Na15 . . . 28.19(9) ? O42w Na14 Na17 . . . 87.84(11) ? O42w Na14 O37w . . . 113.5(2) ? O42w Na14 O43w . . . 21.0(3) ? O42w Na14 O3dia . . . 90.45(5) ? O12 Na14 O214 2_445 . . 100.90(4) ? O12 Na14 N114 2_445 . . 102.11(4) ? O12 Na14 Na15 2_445 . . 105.54(8) ? O12 Na14 Na17 2_445 . . 74.18(9) ? O12 Na14 O37w 2_445 . . 100.7(2) ? O12 Na14 O43w 2_445 . . 76.2(3) ? O12 Na14 O3dia 2_445 . . 156.30(5) ? O214 Na14 N114 . . . 56.98(3) ? O214 Na14 Na15 . . . 116.64(9) ? O214 Na14 Na17 . . . 171.39(11) ? O214 Na14 O37w . . . 140.9(2) ? O214 Na14 O43w . . . 84.9(3) ? O214 Na14 O3dia . . . 102.64(4) ? N114 Na14 Na15 . . . 152.35(8) ? N114 Na14 Na17 . . . 116.56(10) ? N114 Na14 O37w . . . 86.8(2) ? N114 Na14 O43w . . . 141.2(3) ? N114 Na14 O3dia . . . 88.46(4) ? Na15 Na14 Na17 . . . 71.79(14) ? Na15 Na14 O37w . . . 88.0(3) ? Na15 Na14 O43w . . . 49.2(3) ? Na15 Na14 O3dia . . . 65.87(8) ? Na17 Na14 O37w . . . 36.6(3) ? Na17 Na14 O43w . . . 100.5(3) ? Na17 Na14 O3dia . . . 82.12(9) ? O37w Na14 O43w . . . 131.9(4) ? O37w Na14 O3dia . . . 58.3(2) ? O43w Na14 O3dia . . . 108.6(3) ? Na6 Na16 Na14 2_445 . . 110.02(2) ? Na6 Na16 O23w 2_445 . 2_445 43.00(3) ? Na6 Na16 O35w 2_445 . . 149.55(4) ? Na6 Na16 O36w 2_445 . . 109.73(4) ? Na6 Na16 O24 2_445 . . 43.60(3) ? Na6 Na16 O35 2_445 . . 111.54(3) ? Na6 Na16 Na15 2_445 . . 117.86(7) ? Na6 Na16 Na17 2_445 . . 70.5(3) ? Na6 Na16 Na19 2_445 . . 154.20(11) ? Na14 Na16 O23w . . 2_445 70.66(3) ? Na14 Na16 O35w . . . 69.52(3) ? Na14 Na16 O36w . . . 33.35(3) ? Na14 Na16 O24 . . . 148.76(3) ? Na14 Na16 O35 . . . 111.56(4) ? Na14 Na16 Na15 . . . 47.79(8) ? Na14 Na16 Na17 . . . 70.0(3) ? Na14 Na16 Na19 . . . 71.79(10) ? O23w Na16 O35w 2_445 . . 116.76(5) ? O23w Na16 O36w 2_445 . . 85.95(4) ? O23w Na16 O24 2_445 . . 78.53(4) ? O23w Na16 O35 2_445 . . 144.41(5) ? O23w Na16 Na15 2_445 . . 78.77(7) ? O23w Na16 Na17 2_445 . . 71.7(3) ? O23w Na16 Na19 2_445 . . 141.29(11) ? O35w Na16 O36w . . . 86.55(4) ? O35w Na16 O24 . . . 122.71(5) ? O35w Na16 O35 . . . 95.78(4) ? O35w Na16 Na15 . . . 38.27(8) ? O35w Na16 Na17 . . . 131.8(3) ? O35w Na16 Na19 . . . 56.13(11) ? O36w Na16 O24 . . . 150.61(5) ? O36w Na16 O35 . . . 81.85(5) ? O36w Na16 Na15 . . . 78.80(8) ? O36w Na16 Na17 . . . 45.5(3) ? O36w Na16 Na19 . . . 56.95(11) ? O24 Na16 O35 . . . 96.43(4) ? O24 Na16 Na15 . . . 121.49(8) ? O24 Na16 Na17 . . . 105.4(3) ? O24 Na16 Na19 . . . 139.45(11) ? O35 Na16 Na15 . . . 130.47(7) ? O35 Na16 Na17 . . . 75.9(3) ? O35 Na16 Na19 . . . 48.52(10) ? Na15 Na16 Na17 . . . 117.0(3) ? Na15 Na16 Na19 . . . 83.10(12) ? Na17 Na16 Na19 . . . 87.0(3) ? Na8 Na18 O38w . . . 166.91(4) ? Na8 Na18 O40w . . . 47.03(4) ? Na8 Na18 N15 . . . 95.80(3) ? Na8 Na18 Na19 . . . 115.2(2) ? Na8 Na18 O41w . . . 35.4(2) ? Na8 Na18 O39w . . . 155.2(2) ? Na8 Na18 N1dia . . . 96.75(4) ? O38w Na18 O40w . . . 140.10(6) ? O38w Na18 N15 . . . 94.55(4) ? O38w Na18 Na19 . . . 71.3(2) ? O38w Na18 O41w . . . 154.9(3) ? O38w Na18 O39w . . . 16.0(3) ? O38w Na18 N1dia . . . 75.68(5) ? O40w Na18 N15 . . . 93.48(5) ? O40w Na18 Na19 . . . 69.0(2) ? O40w Na18 O41w . . . 17.3(3) ? O40w Na18 O39w . . . 156.1(3) ? O40w Na18 N1dia . . . 83.67(5) ? N15 Na18 Na19 . . . 97.19(19) ? N15 Na18 O41w . . . 83.3(3) ? N15 Na18 O39w . . . 91.6(2) ? N15 Na18 N1dia . . . 159.82(5) ? Na19 Na18 O41w . . . 84.2(4) ? Na19 Na18 O39w . . . 87.2(3) ? Na19 Na18 N1dia . . . 63.10(19) ? O41w Na18 O39w . . . 169.3(3) ? O41w Na18 N1dia . . . 98.1(3) ? O39w Na18 N1dia . . . 83.5(2) ? Na9 O10w Na10 2_445 . . 103.48(4) ? Na9 O10w Hbo10 2_445 . . 99.7(12) ? Na9 O10w Hao10 2_445 . . 122.6(12) ? Na10 O10w Hbo10 . . . 110.2(13) ? Na10 O10w Hao10 . . . 108.3(11) ? Hbo10 O10w Hao10 . . . 111.9(18) ? Na11 O11w Hao11 . . . 122.2(12) ? Na11 O11w Hbo11 . . . 123.0(12) ? Hao11 O11w Hbo11 . . . 107.7(17) ? Na9 O12w Hao12 . . . 112.0(14) ? Na9 O12w Hbo12 . . . 130.6(14) ? Hao12 O12w Hbo12 . . . 104.5(19) ? Na10 O13w Hao13 2_455 . . 139.9(11) ? Na10 O13w Hbo13 2_455 . . 93.0(12) ? Hao13 O13w Hbo13 . . . 106.3(17) ? Na1 O14w Na5 . . . 124.43(4) ? Na1 O14w Hbo14 . . . 100.4(10) ? Na1 O14w Hao14 . . . 103.6(11) ? Na5 O14w Hbo14 . . . 111.6(11) ? Na5 O14w Hao14 . . . 107.8(11) ? Hbo14 O14w Hao14 . . . 107.8(15) ? Na1 O15w Na9 . . . 121.45(4) ? Na1 O15w Hao15 . . . 102.4(11) ? Na1 O15w Hbo15 . . . 100.1(11) ? Na9 O15w Hao15 . . . 111.3(11) ? Na9 O15w Hbo15 . . . 110.3(12) ? Hao15 O15w Hbo15 . . . 110.5(17) ? Na4 O16w Hao16 . . . 116.7(15) ? Na4 O16w Hbo16 . . . 118.2(13) ? Hao16 O16w Hbo16 . . . 102.8(19) ? Na8 O17w Hao17 . . . 126.4(13) ? Na8 O17w Hbo17 . . . 111.8(12) ? Hao17 O17w Hbo17 . . . 105.4(17) ? Na3 O18w Na6 . . . 127.11(4) ? Na3 O18w Hao18 . . . 96.3(11) ? Na3 O18w Hbo18 . . . 98.6(11) ? Na6 O18w Hao18 . . . 112.9(12) ? Na6 O18w Hbo18 . . . 110.7(11) ? Hao18 O18w Hbo18 . . . 109.5(16) ? Na7 O19w Hao19 . . . 124.2(15) ? Na7 O19w Hbo19 . . . 127.2(13) ? Hao19 O19w Hbo19 . . . 102(2) ? Na3 O20w Hao20 . . . 103.7(12) ? Na3 O20w Hbo20 . . . 95.4(11) ? Hao20 O20w Hbo20 . . . 108.3(16) ? Na4 O21w Na8 2_545 . . 99.99(4) ? Na4 O21w Hao21 2_545 . . 126.3(12) ? Na4 O21w Hbo21 2_545 . . 107.7(13) ? Na8 O21w Hao21 . . . 106.2(12) ? Na8 O21w Hbo21 . . . 107.8(13) ? Hao21 O21w Hbo21 . . . 107.5(18) ? Na10 O22w Hao22 . . . 110.9(14) ? Na10 O22w Hbo22 . . . 122.8(14) ? Hao22 O22w Hbo22 . . . 102.7(19) ? Na6 O23w Na16 . . 2_455 94.36(4) ? Na6 O23w Na17 . . 2_455 90.24(14) ? Na6 O23w Hao23 . . . 124.1(12) ? Na6 O23w Hbo23 . . . 113.8(11) ? Na16 O23w Na17 2_455 . 2_455 23.86(18) ? Na16 O23w Hao23 2_455 . . 117.7(12) ? Na16 O23w Hbo23 2_455 . . 99.9(11) ? Na17 O23w Hao23 2_455 . . 101.7(12) ? Na17 O23w Hbo23 2_455 . . 122.7(11) ? Hao23 O23w Hbo23 . . . 104.7(17) ? Na6 O24w Hao24 . . . 120.4(15) ? Na6 O24w Hbo24 . . . 118.3(15) ? Hao24 O24w Hbo24 . . . 104(2) ? Na7 O25w Hbo25 . . . 134.5(13) ? Na7 O25w Hao25 . . . 123.8(11) ? Hbo25 O25w Hao25 . . . 101.2(17) ? Na8 O26w Na12 . . . 126.51(5) ? Na8 O26w Hao26 . . . 114.0(11) ? Na8 O26w Hbo26 . . . 97.6(13) ? Na12 O26w Hao26 . . . 100.7(11) ? Na12 O26w Hbo26 . . . 112.1(13) ? Hao26 O26w Hbo26 . . . 104.6(17) ? Na5 O27w Hao27 . . . 111.6(13) ? Na5 O27w Hbo27 . . . 130.8(15) ? Hao27 O27w Hbo27 . . . 109.1(19) ? Na2 O28w Na6 . . . 126.49(4) ? Na2 O28w Hao28 . . . 101.0(10) ? Na2 O28w Hbo28 . . . 98.6(11) ? Na6 O28w Hao28 . . . 108.2(11) ? Na6 O28w Hbo28 . . . 110.8(11) ? Hao28 O28w Hbo28 . . . 110.9(16) ? Na5 O29w Na13 . . 2_555 85.69(4) ? Na5 O29w Hao29 . . . 119.0(12) ? Na5 O29w Hbo29 . . . 129.5(11) ? Na13 O29w Hao29 2_555 . . 111.3(12) ? Na13 O29w Hbo29 2_555 . . 104.5(11) ? Hao29 O29w Hbo29 . . . 103.2(17) ? Na2 O30w Na5 . . . 125.63(4) ? Na2 O30w Hao30 . . . 96.8(10) ? Na2 O30w Hbo30 . . . 97.1(11) ? Na5 O30w Hao30 . . . 113.9(10) ? Na5 O30w Hbo30 . . . 111.4(12) ? Hao30 O30w Hbo30 . . . 110.0(16) ? Na11 O31w Hao31 . . . 111.1(12) ? Na11 O31w Hbo31 . . . 124.1(14) ? Hao31 O31w Hbo31 . . . 106.0(19) ? Na4 O32w Na8 . . 2_555 98.52(4) ? Na4 O32w Hao32 . . . 100.9(11) ? Na4 O32w Hbo32 . . . 101.4(12) ? Na8 O32w Hao32 2_555 . . 129.4(12) ? Na8 O32w Hbo32 2_555 . . 119.4(11) ? Hao32 O32w Hbo32 . . . 101.8(17) ? Na4 O33w Na11 . . 1_565 151.03(5) ? Na4 O33w Hao33 . . . 99.8(12) ? Na4 O33w Hbo33 . . . 100.2(12) ? Na11 O33w Hao33 1_565 . . 91.7(12) ? Na11 O33w Hbo33 1_565 . . 102.5(12) ? Hao33 O33w Hbo33 . . . 104.6(16) ? Na9 O34w Na12 . . . 124.53(5) ? Na9 O34w Hao34 . . . 104.5(11) ? Na9 O34w Hbo34 . . . 100.8(12) ? Na12 O34w Hao34 . . . 111.1(11) ? Na12 O34w Hbo34 . . . 107.0(12) ? Hao34 O34w Hbo34 . . . 107.6(17) ? Na16 O35w Na15 . . . 99.89(12) ? Na16 O35w Hao35 . . . 107.9(13) ? Na16 O35w Hbo35 . . . 126.9(11) ? Na15 O35w Hao35 . . . 66.2(13) ? Na15 O35w Hbo35 . . . 54.1(13) ? Hao35 O35w Hbo35 . . . 101.4(18) ? Na14 O36w Na16 . . . 111.77(5) ? Na14 O36w Na17 . . . 124.00(18) ? Na14 O36w O37w . . . 72.8(11) ? Na16 O36w Na17 . . . 21.8(2) ? Na16 O36w O37w . . . 109.9(9) ? Na17 O36w O37w . . . 128.8(9) ? Na13 O38w Na18 . . . 115.53(5) ? Na13 O38w Na19 . . . 127.29(13) ? Na13 O38w Hao38 . . . 114.5(14) ? Na13 O38w Hbo38 . . . 100.8(14) ? Na13 O38w O39w . . . 90.7(6) ? Na18 O38w Na19 . . . 37.64(13) ? Na18 O38w Hao38 . . . 114.1(14) ? Na18 O38w Hbo38 . . . 106.6(15) ? Na18 O38w O39w . . . 47.6(7) ? Na19 O38w Hao38 . . . 118.2(14) ? Na19 O38w Hbo38 . . . 69.3(15) ? Na19 O38w O39w . . . 85.2(7) ? Hao38 O38w Hbo38 . . . 103(2) ? Hao38 O38w O39w . . . 92.8(16) ? Hbo38 O38w O39w . . . 154.0(16) ? Na18 O40w Na19 . . . 38.87(14) ? Na18 O40w O41w . . . 51.6(8) ? Na18 O40w Hbo40 . . . 132.2(18) ? Na18 O40w Hao40 . . . 120.0(17) ? Na19 O40w O41w . . . 86.7(8) ? Na19 O40w Hbo40 . . . 109.6(18) ? Na19 O40w Hao40 . . . 115.4(16) ? O41w O40w Hbo40 . . . 152.0(18) ? O41w O40w Hao40 . . . 86.1(19) ? Hbo40 O40w Hao40 . . . 106(2) ? Na14 O42w Na15 . . . 104.56(19) ? Na14 O42w O43w . . . 41.0(5) ? Na14 O42w Hao42 . . . 121.6(15) ? Na14 O42w Hbo42 . . . 127.0(16) ? Na15 O42w O43w . . . 145.5(6) ? Na15 O42w Hao42 . . . 59.1(16) ? Na15 O42w Hbo42 . . . 69.5(16) ? O43w O42w Hao42 . . . 130.2(17) ? O43w O42w Hbo42 . . . 126.7(16) ? Hao42 O42w Hbo42 . . . 101(2) ? O11 S11 O21 . . . 113.99(6) ? O11 S11 N11 . . . 111.40(6) ? O11 S11 C1a . . . 110.33(4) ? O21 S11 N11 . . . 111.38(6) ? O21 S11 C1a . . . 111.20(4) ? N11 S11 C1a . . . 97.36(4) ? Na2 O31 C71 . . . 129.16(8) ? S11 N11 C71 . . . 111.29(8) ? O31 C71 N11 . . . 123.86(10) ? O31 C71 C2a . . . 122.89(9) ? N11 C71 C2a . . . 113.25(9) ? O12 S12 O22 . . . 114.24(6) ? O12 S12 N12 . . . 110.17(6) ? O12 S12 C1b . . . 110.54(7) ? O22 S12 N12 . . . 111.83(6) ? O22 S12 C1b . . . 111.00(8) ? N12 S12 C1b . . . 97.89(5) ? Na14 O12 S12 2_455 . . 145.63(6) ? Na9 O22 S12 2_455 . . 173.14(7) ? Na3 O32 C72 . . . 128.76(8) ? S12 N12 C72 . . . 110.91(9) ? O32 C72 N12 . . . 124.01(11) ? O32 C72 C2b . . . 122.50(11) ? N12 C72 C2b . . . 113.49(9) ? O13 S13 O23 . . . 114.90(5) ? O13 S13 N13 . . . 109.08(6) ? O13 S13 C1c . . . 111.45(5) ? O23 S13 N13 . . . 112.17(6) ? O23 S13 C1c . . . 110.62(5) ? N13 S13 C1c . . . 97.26(4) ? Na11 O33 C73 . . . 124.62(7) ? Na7 N13 S13 . . . 91.27(5) ? Na7 N13 C73 . . . 114.52(8) ? S13 N13 C73 . . . 111.57(8) ? O33 C73 N13 . . . 123.31(10) ? O33 C73 C2c . . . 123.58(9) ? N13 C73 C2c . . . 113.11(9) ? O14 S14 O24 . . . 113.98(6) ? O14 S14 N14 . . . 111.83(6) ? O14 S14 C1d . . . 111.40(10) ? O24 S14 N14 . . . 110.47(6) ? O24 S14 C1d . . . 110.09(13) ? N14 S14 C1d . . . 97.96(7) ? Na6 O24 Na16 2_445 . . 95.36(4) ? Na6 O24 S14 2_445 . . 145.75(6) ? Na16 O24 S14 . . . 117.42(5) ? Na7 O34 C74 . . . 152.53(9) ? S14 N14 C74 . . . 110.25(9) ? O34 C74 N14 . . . 124.05(11) ? O34 C74 C2d . . . 122.16(11) ? N14 C74 C2d . . . 113.79(10) ? O15 S15 O25 . . . 113.56(6) ? O15 S15 N15 . . . 111.91(6) ? O15 S15 C1e . . . 110.44(5) ? O25 S15 N15 . . . 111.20(6) ? O25 S15 C1e . . . 110.64(5) ? N15 S15 C1e . . . 98.06(5) ? Na16 O35 C75 . . . 162.66(9) ? Na16 O35 Na17 . . . 25.33(18) ? Na16 O35 Na19 . . . 87.94(13) ? C75 O35 Na17 . . . 148.64(18) ? C75 O35 Na19 . . . 109.34(15) ? Na17 O35 Na19 . . . 91.79(19) ? Na18 N15 S15 . . . 139.32(6) ? Na18 N15 C75 . . . 109.15(8) ? S15 N15 C75 . . . 111.22(8) ? O35 C75 N15 . . . 122.99(11) ? O35 C75 C2e . . . 123.74(10) ? N15 C75 C2e . . . 113.27(10) ? O16 S16 O26 . . . 115.34(6) ? O16 S16 C1f . . . 111.67(9) ? O26 S16 C1f . . . 110.39(8) ? Na6 O16 S16 2_445 . . 152.04(6) ? Na12 O36 C76 . . . 122.22(8) ? O36 C76 N16 . . . 123.79(12) ? O36 C76 C2f . . . 122.39(11) ? N16 C76 C2f . . . 113.80(10) ? O17 S17 O27 . . . 114.50(6) ? O17 S17 C1g . . . 109.72(5) ? O27 S17 C1g . . . 111.00(5) ? O37 C77 N17 . . . 122.82(10) ? O37 C77 C2g . . . 123.50(9) ? N17 C77 C2g . . . 113.69(10) ? O18 S18 O28 . . . 114.41(5) ? O18 S18 N18 . . . 111.77(6) ? O18 S18 C1h . . . 112.10(6) ? O28 S18 N18 . . . 110.10(6) ? O28 S18 C1h . . . 109.56(7) ? N18 S18 C1h . . . 97.65(5) ? Na10 O18 S18 2_455 . . 147.78(6) ? Na1 O38 Na2 . . . 96.55(4) ? Na1 O38 C78 . . . 127.04(8) ? Na2 O38 C78 . . . 116.14(8) ? S18 N18 C78 . . . 110.59(8) ? O38 C78 N18 . . . 123.73(11) ? O38 C78 C2h . . . 122.44(10) ? N18 C78 C2h . . . 113.83(9) ? O19 S19 O29 . . . 111.83(5) ? O19 S19 N19 . . . 110.64(6) ? O19 S19 C1i . . . 111.08(8) ? O29 S19 N19 . . . 112.37(6) ? O29 S19 C1i . . . 112.27(8) ? N19 S19 C1i . . . 97.91(5) ? Na8 O29 S19 2_555 . . 152.33(6) ? Na2 O39 Na3 . . . 96.39(4) ? Na2 O39 C79 . . . 122.20(8) ? Na3 O39 C79 . . . 117.31(8) ? S19 N19 C79 . . . 110.75(8) ? O39 C79 N19 . . . 123.38(11) ? O39 C79 C2i . . . 123.13(10) ? N19 C79 C2i . . . 113.50(9) ? O110 S110 O210 . . . 113.68(6) ? O110 S110 N110 . . . 111.82(6) ? O110 S110 C1j . . . 110.49(5) ? O210 S110 N110 . . . 111.64(6) ? O210 S110 C1j . . . 110.44(5) ? N110 S110 C1j . . . 97.67(4) ? Na3 O310 C710 . . . 126.67(8) ? S110 N110 C710 . . . 111.28(8) ? O310 C710 N110 . . . 123.65(10) ? O310 C710 C2j . . . 123.21(9) ? N110 C710 C2j . . . 113.13(10) ? O111 S111 O211 . . . 114.48(5) ? O111 S111 N111 . . . 112.20(5) ? O111 S111 C1k . . . 110.29(6) ? O211 S111 N111 . . . 110.34(5) ? O211 S111 C1k . . . 110.73(8) ? N111 S111 C1k . . . 97.55(5) ? Na5 O211 S111 2_545 . . 144.54(5) ? Na11 O311 C711 . . . 130.52(8) ? S111 N111 C711 . . . 110.81(8) ? O311 C711 N111 . . . 123.87(11) ? O311 C711 C2k . . . 123.23(10) ? N111 C711 C2k . . . 112.89(9) ? O112 S112 O212 . . . 114.14(6) ? O112 S112 N112 . . . 111.45(6) ? O112 S112 C1l . . . 109.84(5) ? O212 S112 N112 . . . 111.75(6) ? O212 S112 C1l . . . 110.80(5) ? N112 S112 C1l . . . 97.67(5) ? S112 O112 Na15 . . . 107.79(12) ? Na13 O312 C712 . . . 154.19(9) ? S112 N112 C712 . . . 110.94(8) ? O312 C712 N112 . . . 122.99(11) ? O312 C712 C2l . . . 123.30(10) ? N112 C712 C2l . . . 113.71(10) ? O114 S114 O214 . . . 114.28(6) ? O114 S114 N114 . . . 112.55(6) ? O114 S114 C1m . . . 110.21(5) ? O214 S114 N114 . . . 109.16(6) ? O214 S114 C1m . . . 111.88(5) ? N114 S114 C1m . . . 97.58(4) ? Na14 O214 S114 . . . 104.63(5) ? Na14 N114 S114 . . . 87.77(5) ? Na14 N114 C714 . . . 123.77(8) ? S114 N114 C714 . . . 111.26(8) ? O314 C714 N114 . . . 123.43(11) ? O314 C714 C2m . . . 123.24(10) ? N114 C714 C2m . . . 113.33(10) ? O115 S115 O215 . . . 114.20(5) ? O115 S115 N115 . . . 112.07(6) ? O115 S115 C1n . . . 111.67(7) ? O215 S115 N115 . . . 110.39(5) ? O215 S115 C1n . . . 109.67(7) ? N115 S115 C1n . . . 97.63(5) ? Na4 O115 S115 2_545 . . 156.18(6) ? Na7 O215 S115 2_555 . . 130.03(5) ? Na1 O315 Na12 . . . 90.37(4) ? Na1 O315 C715 . . . 121.90(8) ? Na12 O315 C715 . . . 124.43(8) ? S115 N115 C715 . . . 110.94(8) ? O315 C715 N115 . . . 123.39(11) ? O315 C715 C2n . . . 123.30(10) ? N115 C715 C2n . . . 113.31(9) ? O116 S116 O216 . . . 114.30(6) ? O116 S116 N116 . . . 111.61(6) ? O116 S116 C1o . . . 109.60(5) ? O216 S116 N116 . . . 111.50(6) ? O216 S116 C1o . . . 111.07(5) ? N116 S116 C1o . . . 97.54(5) ? Na1 O316 C716 . . . 124.43(8) ? S116 N116 C716 . . . 111.38(8) ? O316 C716 N116 . . . 124.05(11) ? O316 C716 C2o . . . 122.95(10) ? N116 C716 C2o . . . 113.00(10) ? Na14 Na15 Na16 . . . 74.50(10) ? Na14 Na15 O35w . . . 92.86(16) ? Na14 Na15 O42w . . . 47.25(14) ? Na14 Na15 O112 . . . 125.74(18) ? Na14 Na15 Na17 . . . 62.18(13) ? Na14 Na15 O43w . . . 34.0(2) ? Na14 Na15 Hao35 . . . 76.5(6) ? Na14 Na15 Hbo35 . . . 115.3(6) ? Na14 Na15 Hao42 . . . 66.9(10) ? Na14 Na15 Hbo42 . . . 68.6(9) ? Na14 Na15 O3dib . . . 56.2(3) ? Na16 Na15 O35w . . . 41.84(9) ? Na16 Na15 O42w . . . 102.8(2) ? Na16 Na15 O112 . . . 158.43(18) ? Na16 Na15 Na17 . . . 12.58(10) ? Na16 Na15 O43w . . . 95.2(3) ? Na16 Na15 Hao35 . . . 51.5(5) ? Na16 Na15 Hbo35 . . . 58.5(6) ? Na16 Na15 Hao42 . . . 134.4(10) ? Na16 Na15 Hbo42 . . . 91.1(9) ? Na16 Na15 O3dib . . . 97.1(3) ? O35w Na15 O42w . . . 137.3(3) ? O35w Na15 O112 . . . 132.5(2) ? O35w Na15 Na17 . . . 49.81(13) ? O35w Na15 O43w . . . 125.2(3) ? O35w Na15 Hao35 . . . 22.3(5) ? O35w Na15 Hbo35 . . . 22.9(6) ? O35w Na15 Hao42 . . . 156.1(10) ? O35w Na15 Hbo42 . . . 132.9(9) ? O35w Na15 O3dib . . . 76.7(3) ? O42w Na15 O112 . . . 89.4(2) ? O42w Na15 Na17 . . . 91.6(2) ? O42w Na15 O43w . . . 13.2(2) ? O42w Na15 Hao35 . . . 123.7(6) ? O42w Na15 Hbo35 . . . 159.9(7) ? O42w Na15 Hao42 . . . 31.9(10) ? O42w Na15 Hbo42 . . . 31.3(9) ? O42w Na15 O3dib . . . 88.6(3) ? O112 Na15 Na17 . . . 167.67(18) ? O112 Na15 O43w . . . 99.8(3) ? O112 Na15 Hao35 . . . 134.0(6) ? O112 Na15 Hbo35 . . . 110.7(6) ? O112 Na15 Hao42 . . . 60.9(10) ? O112 Na15 Hbo42 . . . 90.4(9) ? O112 Na15 O3dib . . . 100.9(3) ? Na17 Na15 O43w . . . 83.1(3) ? Na17 Na15 Hao35 . . . 53.9(5) ? Na17 Na15 Hbo35 . . . 69.0(6) ? Na17 Na15 Hao42 . . . 122.5(10) ? Na17 Na15 Hbo42 . . . 84.1(9) ? Na17 Na15 O3dib . . . 91.4(3) ? O43w Na15 Hao35 . . . 110.5(6) ? O43w Na15 Hbo35 . . . 148.2(7) ? O43w Na15 Hao42 . . . 39.5(10) ? O43w Na15 Hbo42 . . . 40.3(9) ? O43w Na15 O3dib . . . 78.8(3) ? Hao35 Na15 Hbo35 . . . 40.1(8) ? Hao35 Na15 Hao42 . . . 134.0(11) ? Hao35 Na15 Hbo42 . . . 134.8(11) ? Hao35 Na15 O3dib . . . 54.9(6) ? Hbo35 Na15 Hao42 . . . 163.4(11) ? Hbo35 Na15 Hbo42 . . . 143.6(10) ? Hbo35 Na15 O3dib . . . 86.7(6) ? Hao42 Na15 Hbo42 . . . 53.1(13) ? Hao42 Na15 O3dib . . . 81.3(10) ? Hbo42 Na15 O3dib . . . 119.0(9) ? Na6 Na17 Na14 2_445 . . 120.39(15) ? Na6 Na17 Na16 2_445 . . 93.5(3) ? Na6 Na17 O23w 2_445 . 2_445 46.42(9) ? Na6 Na17 O36w 2_445 . . 139.4(3) ? Na6 Na17 O35 2_445 . . 119.5(2) ? Na6 Na17 Na15 2_445 . . 109.16(16) ? Na6 Na17 Na19 2_445 . . 163.7(2) ? Na6 Na17 O37w 2_445 . . 151.0(3) ? Na14 Na17 Na16 . . . 95.7(3) ? Na14 Na17 O23w . . 2_445 76.17(15) ? Na14 Na17 O36w . . . 31.30(11) ? Na14 Na17 O35 . . . 120.09(18) ? Na14 Na17 Na15 . . . 46.03(9) ? Na14 Na17 Na19 . . . 73.78(14) ? Na14 Na17 O37w . . . 34.5(3) ? Na16 Na17 O23w . . 2_445 84.4(3) ? Na16 Na17 O36w . . . 112.6(4) ? Na16 Na17 O35 . . . 78.7(3) ? Na16 Na17 Na15 . . . 50.4(3) ? Na16 Na17 Na19 . . . 76.0(3) ? Na16 Na17 O37w . . . 101.9(4) ? O23w Na17 O36w 2_445 . . 103.9(3) ? O23w Na17 O35 2_445 . . 157.5(3) ? O23w Na17 Na15 2_445 . . 68.42(15) ? O23w Na17 Na19 2_445 . . 142.0(2) ? O23w Na17 O37w 2_445 . . 110.5(4) ? O36w Na17 O35 . . . 96.4(2) ? O36w Na17 Na15 . . . 70.85(18) ? O36w Na17 Na19 . . . 56.87(16) ? O36w Na17 O37w . . . 12.7(2) ? O35 Na17 Na15 . . . 110.3(2) ? O35 Na17 Na19 . . . 46.74(13) ? O35 Na17 O37w . . . 87.7(3) ? Na15 Na17 Na19 . . . 74.05(15) ? Na15 Na17 O37w . . . 65.4(3) ? Na19 Na17 O37w . . . 45.2(3) ? Na16 Na19 Na18 . . . 142.1(3) ? Na16 Na19 O38w . . . 94.13(18) ? Na16 Na19 O40w . . . 117.3(2) ? Na16 Na19 O35 . . . 43.54(9) ? Na16 Na19 Na17 . . . 16.96(12) ? Na16 Na19 O37w . . . 55.3(3) ? Na16 Na19 O41w . . . 124.2(3) ? Na16 Na19 Hbo38 . . . 80.3(5) ? Na16 Na19 O39w . . . 107.6(3) ? Na16 Na19 N1dia . . . 132.2(2) ? Na16 Na19 N1dib . . . 115.0(3) ? Na18 Na19 O38w . . . 71.1(2) ? Na18 Na19 O40w . . . 72.2(2) ? Na18 Na19 O35 . . . 100.2(3) ? Na18 Na19 Na17 . . . 140.4(3) ? Na18 Na19 O37w . . . 147.2(4) ? Na18 Na19 O41w . . . 55.5(3) ? Na18 Na19 Hbo38 . . . 90.1(6) ? Na18 Na19 O39w . . . 53.7(3) ? Na18 Na19 N1dia . . . 81.0(2) ? Na18 Na19 N1dib . . . 95.8(3) ? O38w Na19 O40w . . . 143.1(2) ? O38w Na19 O35 . . . 89.8(2) ? O38w Na19 Na17 . . . 109.9(2) ? O38w Na19 O37w . . . 141.7(4) ? O38w Na19 O41w . . . 126.4(3) ? O38w Na19 Hbo38 . . . 19.2(5) ? O38w Na19 O39w . . . 17.4(2) ? O38w Na19 N1dia . . . 80.58(19) ? O38w Na19 N1dib . . . 76.7(3) ? O40w Na19 O35 . . . 99.8(2) ? O40w Na19 Na17 . . . 100.3(2) ? O40w Na19 O37w . . . 75.1(3) ? O40w Na19 O41w . . . 18.3(3) ? O40w Na19 Hbo38 . . . 161.4(6) ? O40w Na19 O39w . . . 125.8(3) ? O40w Na19 N1dia . . . 90.6(2) ? O40w Na19 N1dib . . . 104.0(3) ? O35 Na19 Na17 . . . 41.47(13) ? O35 Na19 O37w . . . 82.2(3) ? O35 Na19 O41w . . . 94.6(3) ? O35 Na19 Hbo38 . . . 88.9(5) ? O35 Na19 O39w . . . 92.2(3) ? O35 Na19 N1dia . . . 169.4(3) ? O35 Na19 N1dib . . . 154.5(4) ? Na17 Na19 O37w . . . 44.5(3) ? Na17 Na19 O41w . . . 108.1(3) ? Na17 Na19 Hbo38 . . . 97.1(5) ? Na17 Na19 O39w . . . 121.6(3) ? Na17 Na19 N1dia . . . 138.6(2) ? Na17 Na19 N1dib . . . 123.4(3) ? O37w Na19 O41w . . . 91.7(4) ? O37w Na19 Hbo38 . . . 122.7(6) ? O37w Na19 O39w . . . 159.0(4) ? O37w Na19 N1dia . . . 102.5(3) ? O37w Na19 N1dib . . . 95.0(4) ? O41w Na19 Hbo38 . . . 145.6(6) ? O41w Na19 O39w . . . 109.0(4) ? O41w Na19 N1dia . . . 94.7(3) ? O41w Na19 N1dib . . . 110.9(4) ? Hbo38 Na19 O39w . . . 36.6(6) ? Hbo38 Na19 N1dia . . . 80.6(5) ? Hbo38 Na19 N1dib . . . 71.2(6) ? O39w Na19 N1dia . . . 80.0(3) ? O39w Na19 N1dib . . . 81.4(4) ? N1dia Na19 N1dib . . . 17.4(2) ? Na14 O37w O36w . . . 90.8(11) ? Na14 O37w Na17 . . . 108.9(4) ? Na14 O37w Na19 . . . 135.1(5) ? O36w O37w Na17 . . . 38.5(7) ? O36w O37w Na19 . . . 124.8(12) ? Na17 O37w Na19 . . . 90.3(4) ? Na14 O43w O42w . . . 118.0(7) ? Na14 O43w Na15 . . . 96.8(4) ? O42w O43w Na15 . . . 21.2(4) ? Na18 O41w O40w . . . 111.1(9) ? Na18 O41w Na19 . . . 40.3(2) ? O40w O41w Na19 . . . 75.0(8) ? O35w Hao35 Na15 . . . 91.5(14) ? O38w Hbo38 Na19 . . . 91.5(16) ? O35w Hbo35 Na15 . . . 103.0(15) ? Na18 O39w O38w . . . 116.4(8) ? Na18 O39w Na19 . . . 39.1(2) ? O38w O39w Na19 . . . 77.4(7) ? O42w Hao42 Na15 . . . 89.0(19) ? O42w Hbo42 Na15 . . . 79.2(16) ? O1dia S1dia O2dia . . . 113.53(16) ? O1dia S1dia N1dia . . . 111.59(8) ? O1dia S1dia S1dib . . . 129.1(7) ? O1dia S1dia O1dib . . . 34.2(6) ? O1dia S1dia C1p . . . 110.36(9) ? O1dia S1dia C1q . . . 111.9(3) ? O2dia S1dia N1dia . . . 110.37(15) ? O2dia S1dia S1dib . . . 91.6(7) ? O2dia S1dia O1dib . . . 122.7(5) ? O2dia S1dia C1p . . . 111.96(18) ? O2dia S1dia C1q . . . 113.6(4) ? N1dia S1dia S1dib . . . 20.5(6) ? N1dia S1dia O1dib . . . 78.0(6) ? N1dia S1dia C1p . . . 98.02(7) ? N1dia S1dia C1q . . . 94.2(2) ? S1dib S1dia O1dib . . . 94.9(9) ? S1dib S1dia C1p . . . 98.4(7) ? S1dib S1dia C1q . . . 94.9(7) ? O1dib S1dia C1p . . . 123.1(4) ? O1dib S1dia C1q . . . 122.4(6) ? C1p S1dia C1q . . . 3.8(2) ? S1dia O1dia O1dib . . . 66.9(7) ? Na13 O2dia S1dia . . . 125.6(2) ? Na13 O2dia S1dib . . . 109.3(3) ? Na13 O2dia O2dib . . . 14(7) ? S1dia O2dia S1dib . . . 17.41(19) ? S1dia O2dia O2dib . . . 114(7) ? S1dib O2dia O2dib . . . 97(7) ? Na14 O3dia C7dia . . . 155.12(11) ? Na14 O3dia O3dib . . . 88.2(4) ? Na14 O3dia C7dib . . . 140.4(5) ? C7dia O3dia O3dib . . . 93.0(4) ? C7dia O3dia C7dib . . . 33.0(5) ? O3dib O3dia C7dib . . . 60.0(6) ? Na18 N1dia Na19 . . . 35.87(13) ? Na18 N1dia S1dia . . . 115.33(7) ? Na18 N1dia C7dia . . . 131.44(10) ? Na18 N1dia S1dib . . . 117.3(3) ? Na18 N1dia N1dib . . . 119.8(8) ? Na19 N1dia S1dia . . . 151.10(16) ? Na19 N1dia C7dia . . . 97.67(16) ? Na19 N1dia S1dib . . . 151.9(3) ? Na19 N1dia N1dib . . . 90.2(8) ? S1dia N1dia C7dia . . . 110.63(11) ? S1dia N1dia S1dib . . . 7.7(2) ? S1dia N1dia N1dib . . . 112.0(8) ? C7dia N1dia S1dib . . . 110.3(3) ? C7dia N1dia N1dib . . . 50.4(9) ? S1dib N1dia N1dib . . . 105.7(8) ? O3dia C7dia N1dia . . . 124.39(14) ? O3dia C7dia N1dib . . . 111.5(5) ? O3dia C7dia C7dib . . . 79.1(8) ? O3dia C7dia C2p . . . 121.73(14) ? N1dia C7dia N1dib . . . 32.6(6) ? N1dia C7dia C7dib . . . 126.9(10) ? N1dia C7dia C2p . . . 113.87(12) ? N1dib C7dia C7dib . . . 97.1(12) ? N1dib C7dia C2p . . . 117.5(5) ? C7dib C7dia C2p . . . 65.8(9) ? S1dia S1dib O2dia . . . 71.0(6) ? S1dia S1dib N1dia . . . 151.8(9) ? S1dia S1dib O1dib . . . 67.1(8) ? S1dia S1dib N1dib . . . 164.7(9) ? S1dia S1dib C1q . . . 70.2(7) ? O2dia S1dib N1dia . . . 134.3(4) ? O2dia S1dib O1dib . . . 110.3(6) ? O2dia S1dib N1dib . . . 118.7(6) ? O2dia S1dib C1q . . . 104.5(5) ? N1dia S1dib O1dib . . . 89.1(6) ? N1dia S1dib N1dib . . . 27.0(4) ? N1dia S1dib C1q . . . 106.9(4) ? O1dib S1dib N1dib . . . 116.0(7) ? O1dib S1dib C1q . . . 110.0(6) ? N1dib S1dib C1q . . . 95.2(5) ? S1dia O1dib O1dia . . . 78.9(7) ? S1dia O1dib S1dib . . . 18.0(2) ? O1dia O1dib S1dib . . . 96.8(8) ? Na13 O2dib O2dia . . . 165(8) ? Na15 O3dib O3dia . . . 112.0(6) ? Na15 O3dib C7dib . . . 147.1(10) ? O3dia O3dib C7dib . . . 67.9(8) ? Na19 N1dib N1dia . . . 72.3(7) ? Na19 N1dib C7dia . . . 101.4(7) ? Na19 N1dib S1dib . . . 115.9(6) ? Na19 N1dib C7dib . . . 119.6(8) ? N1dia N1dib C7dia . . . 96.9(12) ? N1dia N1dib S1dib . . . 47.3(6) ? N1dia N1dib C7dib . . . 126.7(14) ? C7dia N1dib S1dib . . . 104.7(8) ? C7dia N1dib C7dib . . . 32.5(6) ? S1dib N1dib C7dib . . . 113.4(8) ? O3dia C7dib C7dia . . . 67.9(9) ? O3dia C7dib O3dib . . . 52.1(7) ? O3dia C7dib N1dib . . . 90.7(8) ? O3dia C7dib C2p . . . 126.1(10) ? O3dia C7dib C2q . . . 132.2(11) ? C7dia C7dib O3dib . . . 120.0(13) ? C7dia C7dib N1dib . . . 50.4(9) ? C7dia C7dib C2p . . . 85.0(10) ? C7dia C7dib C2q . . . 96.6(11) ? O3dib C7dib N1dib . . . 123.7(11) ? O3dib C7dib C2p . . . 128.6(11) ? O3dib C7dib C2q . . . 121.9(11) ? N1dib C7dib C2p . . . 107.0(8) ? N1dib C7dib C2q . . . 114.4(8) ? C2p C7dib C2q . . . 11.7(4) ? S11 C1a C2a . . . 107.78(4) ? S11 C1a C6a . . . 129.55(5) ? C2a C1a C6a . . . 122.66(5) ? C71 C2a C1a . . . 110.30(6) ? C71 C2a C3a . . . 129.06(7) ? C1a C2a C3a . . . 120.62(6) ? C2a C3a C4a . . . 117.76(7) ? C2a C3a H1c3a . . . 121.12 ? C4a C3a H1c3a . . . 121.12 ? C3a C4a C5a . . . 121.24(7) ? C3a C4a H1c4a . . . 119.38 ? C5a C4a H1c4a . . . 119.38 ? C4a C5a C6a . . . 121.02(7) ? C4a C5a H1c5a . . . 119.49 ? C6a C5a H1c5a . . . 119.49 ? C1a C6a C5a . . . 116.70(7) ? C1a C6a H1c6a . . . 121.65 ? C5a C6a H1c6a . . . 121.65 ? S12 C1b C2b . . . 106.69(6) ? S12 C1b C6b . . . 130.65(7) ? C2b C1b C6b . . . 122.66(8) ? C72 C2b C1b . . . 110.99(8) ? C72 C2b C3b . . . 128.39(9) ? C1b C2b C3b . . . 120.62(8) ? C2b C3b C4b . . . 117.76(9) ? C2b C3b H1c3b . . . 121.12 ? C4b C3b H1c3b . . . 121.12 ? C3b C4b C5b . . . 121.24(9) ? C3b C4b H1c4b . . . 119.38 ? C5b C4b H1c4b . . . 119.38 ? C4b C5b C6b . . . 121.02(9) ? C4b C5b H1c5b . . . 119.49 ? C6b C5b H1c5b . . . 119.49 ? C1b C6b C5b . . . 116.70(9) ? C1b C6b H1c6b . . . 121.65 ? C5b C6b H1c6b . . . 121.65 ? S13 C1c C2c . . . 106.74(5) ? S13 C1c C6c . . . 130.59(6) ? C2c C1c C6c . . . 122.66(7) ? C73 C2c C1c . . . 111.28(7) ? C73 C2c C3c . . . 128.10(8) ? C1c C2c C3c . . . 120.62(7) ? C2c C3c C4c . . . 117.76(8) ? C2c C3c H1c3c . . . 121.12 ? C4c C3c H1c3c . . . 121.12 ? C3c C4c C5c . . . 121.24(8) ? C3c C4c H1c4c . . . 119.38 ? C5c C4c H1c4c . . . 119.38 ? C4c C5c C6c . . . 121.02(8) ? C4c C5c H1c5c . . . 119.49 ? C6c C5c H1c5c . . . 119.49 ? C1c C6c C5c . . . 116.70(8) ? C1c C6c H1c6c . . . 121.65 ? C5c C6c H1c6c . . . 121.65 ? S14 C1d C2d . . . 106.32(6) ? S14 C1d C6d . . . 130.85(13) ? C2d C1d C6d . . . 122.66(10) ? C74 C2d C1d . . . 111.25(8) ? C74 C2d C3d . . . 128.10(15) ? C1d C2d C3d . . . 120.62(12) ? C2d C3d C4d . . . 117.76(17) ? C2d C3d H1c3d . . . 121.12 ? C4d C3d H1c3d . . . 121.12 ? C3d C4d C5d . . . 121.24(11) ? C3d C4d H1c4d . . . 119.38 ? C5d C4d H1c4d . . . 119.38 ? C4d C5d C6d . . . 121.02(13) ? C4d C5d H1c5d . . . 119.49 ? C6d C5d H1c5d . . . 119.49 ? C1d C6d C5d . . . 116.70(17) ? C1d C6d H1c6d . . . 121.65 ? C5d C6d H1c6d . . . 121.65 ? S15 C1e C2e . . . 106.52(5) ? S15 C1e C6e . . . 130.80(6) ? C2e C1e C6e . . . 122.66(7) ? C75 C2e C1e . . . 110.92(7) ? C75 C2e C3e . . . 128.46(8) ? C1e C2e C3e . . . 120.62(7) ? C2e C3e C4e . . . 117.76(8) ? C2e C3e H1c3e . . . 121.12 ? C4e C3e H1c3e . . . 121.12 ? C3e C4e C5e . . . 121.24(8) ? C3e C4e H1c4e . . . 119.38 ? C5e C4e H1c4e . . . 119.38 ? C4e C5e C6e . . . 121.02(9) ? C4e C5e H1c5e . . . 119.49 ? C6e C5e H1c5e . . . 119.49 ? C1e C6e C5e . . . 116.70(8) ? C1e C6e H1c6e . . . 121.65 ? C5e C6e H1c6e . . . 121.65 ? S16 C1f C2f . . . 106.84(6) ? S16 C1f C6f . . . 130.48(9) ? C2f C1f C6f . . . 122.66(10) ? C76 C2f C1f . . . 111.15(8) ? C76 C2f C3f . . . 128.05(10) ? C1f C2f C3f . . . 120.62(8) ? C2f C3f C4f . . . 117.76(10) ? C2f C3f H1c3f . . . 121.12 ? C4f C3f H1c3f . . . 121.12 ? C3f C4f C5f . . . 121.24(10) ? C3f C4f H1c4f . . . 119.38 ? C5f C4f H1c4f . . . 119.38 ? C4f C5f C6f . . . 121.02(9) ? C4f C5f H1c5f . . . 119.49 ? C6f C5f H1c5f . . . 119.49 ? C1f C6f C5f . . . 116.70(10) ? C1f C6f H1c6f . . . 121.65 ? C5f C6f H1c6f . . . 121.65 ? S17 C1g C2g . . . 107.38(5) ? S17 C1g C6g . . . 129.95(6) ? C2g C1g C6g . . . 122.66(7) ? C77 C2g C1g . . . 110.44(7) ? C77 C2g C3g . . . 128.90(8) ? C1g C2g C3g . . . 120.62(7) ? C2g C3g C4g . . . 117.76(8) ? C2g C3g H1c3g . . . 121.12 ? C4g C3g H1c3g . . . 121.12 ? C3g C4g C5g . . . 121.24(8) ? C3g C4g H1c4g . . . 119.38 ? C5g C4g H1c4g . . . 119.38 ? C4g C5g C6g . . . 121.02(8) ? C4g C5g H1c5g . . . 119.49 ? C6g C5g H1c5g . . . 119.49 ? C1g C6g C5g . . . 116.70(8) ? C1g C6g H1c6g . . . 121.65 ? C5g C6g H1c6g . . . 121.65 ? S18 C1h C2h . . . 106.14(5) ? S18 C1h C6h . . . 131.18(7) ? C2h C1h C6h . . . 122.66(7) ? C78 C2h C1h . . . 111.77(8) ? C78 C2h C3h . . . 127.53(8) ? C1h C2h C3h . . . 120.62(7) ? C2h C3h C4h . . . 117.76(8) ? C2h C3h H1c3h . . . 121.12 ? C4h C3h H1c3h . . . 121.12 ? C3h C4h C5h . . . 121.24(9) ? C3h C4h H1c4h . . . 119.38 ? C5h C4h H1c4h . . . 119.38 ? C4h C5h C6h . . . 121.02(8) ? C4h C5h H1c5h . . . 119.49 ? C6h C5h H1c5h . . . 119.49 ? C1h C6h C5h . . . 116.70(8) ? C1h C6h H1c6h . . . 121.65 ? C5h C6h H1c6h . . . 121.65 ? S19 C1i C2i . . . 106.29(5) ? S19 C1i C6i . . . 131.05(7) ? C2i C1i C6i . . . 122.66(7) ? C79 C2i C1i . . . 111.42(8) ? C79 C2i C3i . . . 127.95(9) ? C1i C2i C3i . . . 120.62(7) ? C2i C3i C4i . . . 117.76(8) ? C2i C3i H1c3i . . . 121.12 ? C4i C3i H1c3i . . . 121.12 ? C3i C4i C5i . . . 121.24(9) ? C3i C4i H1c4i . . . 119.38 ? C5i C4i H1c4i . . . 119.38 ? C4i C5i C6i . . . 121.02(8) ? C4i C5i H1c5i . . . 119.49 ? C6i C5i H1c5i . . . 119.49 ? C1i C6i C5i . . . 116.70(8) ? C1i C6i H1c6i . . . 121.65 ? C5i C6i H1c6i . . . 121.65 ? S110 C1j C2j . . . 107.22(5) ? S110 C1j C6j . . . 130.10(6) ? C2j C1j C6j . . . 122.66(7) ? C710 C2j C1j . . . 110.59(7) ? C710 C2j C3j . . . 128.79(8) ? C1j C2j C3j . . . 120.62(7) ? C2j C3j C4j . . . 117.76(8) ? C2j C3j H1c3j . . . 121.12 ? C4j C3j H1c3j . . . 121.12 ? C3j C4j C5j . . . 121.24(8) ? C3j C4j H1c4j . . . 119.38 ? C5j C4j H1c4j . . . 119.38 ? C4j C5j C6j . . . 121.02(8) ? C4j C5j H1c5j . . . 119.49 ? C6j C5j H1c5j . . . 119.49 ? C1j C6j C5j . . . 116.70(8) ? C1j C6j H1c6j . . . 121.65 ? C5j C6j H1c6j . . . 121.65 ? S111 C1k C2k . . . 106.73(5) ? S111 C1k C6k . . . 130.43(10) ? C2k C1k C6k . . . 122.66(9) ? C711 C2k C1k . . . 111.41(8) ? C711 C2k C3k . . . 127.94(12) ? C1k C2k C3k . . . 120.62(9) ? C2k C3k C4k . . . 117.76(13) ? C2k C3k H1c3k . . . 121.12 ? C4k C3k H1c3k . . . 121.12 ? C3k C4k C5k . . . 121.24(10) ? C3k C4k H1c4k . . . 119.38 ? C5k C4k H1c4k . . . 119.38 ? C4k C5k C6k . . . 121.02(10) ? C4k C5k H1c5k . . . 119.49 ? C6k C5k H1c5k . . . 119.49 ? C1k C6k C5k . . . 116.70(13) ? C1k C6k H1c6k . . . 121.65 ? C5k C6k H1c6k . . . 121.65 ? S112 C1l C2l . . . 106.62(6) ? S112 C1l C6l . . . 130.70(7) ? C2l C1l C6l . . . 122.66(8) ? C712 C2l C1l . . . 110.95(8) ? C712 C2l C3l . . . 128.43(8) ? C1l C2l C3l . . . 120.62(8) ? C2l C3l C4l . . . 117.76(8) ? C2l C3l H1c3l . . . 121.12 ? C4l C3l H1c3l . . . 121.12 ? C3l C4l C5l . . . 121.24(9) ? C3l C4l H1c4l . . . 119.38 ? C5l C4l H1c4l . . . 119.38 ? C4l C5l C6l . . . 121.02(9) ? C4l C5l H1c5l . . . 119.49 ? C6l C5l H1c5l . . . 119.49 ? C1l C6l C5l . . . 116.70(8) ? C1l C6l H1c6l . . . 121.65 ? C5l C6l H1c6l . . . 121.65 ? S114 C1m C2m . . . 106.87(5) ? S114 C1m C6m . . . 130.45(6) ? C2m C1m C6m . . . 122.66(7) ? C714 C2m C1m . . . 110.94(7) ? C714 C2m C3m . . . 128.41(8) ? C1m C2m C3m . . . 120.62(7) ? C2m C3m C4m . . . 117.76(8) ? C2m C3m H1c3m . . . 121.12 ? C4m C3m H1c3m . . . 121.12 ? C3m C4m C5m . . . 121.24(8) ? C3m C4m H1c4m . . . 119.38 ? C5m C4m H1c4m . . . 119.38 ? C4m C5m C6m . . . 121.02(8) ? C4m C5m H1c5m . . . 119.49 ? C6m C5m H1c5m . . . 119.49 ? C1m C6m C5m . . . 116.70(8) ? C1m C6m H1c6m . . . 121.65 ? C5m C6m H1c6m . . . 121.65 ? S115 C1n C2n . . . 106.95(5) ? S115 C1n C6n . . . 130.39(7) ? C2n C1n C6n . . . 122.66(7) ? C715 C2n C1n . . . 111.14(7) ? C715 C2n C3n . . . 128.21(8) ? C1n C2n C3n . . . 120.62(7) ? C2n C3n C4n . . . 117.76(8) ? C2n C3n H1c3n . . . 121.12 ? C4n C3n H1c3n . . . 121.12 ? C3n C4n C5n . . . 121.24(9) ? C3n C4n H1c4n . . . 119.38 ? C5n C4n H1c4n . . . 119.38 ? C4n C5n C6n . . . 121.02(8) ? C4n C5n H1c5n . . . 119.49 ? C6n C5n H1c5n . . . 119.49 ? C1n C6n C5n . . . 116.70(8) ? C1n C6n H1c6n . . . 121.65 ? C5n C6n H1c6n . . . 121.65 ? S116 C1o C2o . . . 106.89(5) ? S116 C1o C6o . . . 130.45(6) ? C2o C1o C6o . . . 122.66(7) ? C716 C2o C1o . . . 111.16(7) ? C716 C2o C3o . . . 128.21(8) ? C1o C2o C3o . . . 120.62(7) ? C2o C3o C4o . . . 117.76(8) ? C2o C3o H1c3o . . . 121.12 ? C4o C3o H1c3o . . . 121.12 ? C3o C4o C5o . . . 121.24(8) ? C3o C4o H1c4o . . . 119.38 ? C5o C4o H1c4o . . . 119.38 ? C4o C5o C6o . . . 121.02(9) ? C4o C5o H1c5o . . . 119.49 ? C6o C5o H1c5o . . . 119.49 ? C1o C6o C5o . . . 116.70(8) ? C1o C6o H1c6o . . . 121.65 ? C5o C6o H1c6o . . . 121.65 ? S1dia C1p C2p . . . 106.17(7) ? S1dia C1p C6p . . . 131.16(11) ? S1dia C1p C1q . . . 49(3) ? S1dia C1p C2q . . . 115.4(2) ? S1dia C1p C6q . . . 114.4(4) ? C2p C1p C6p . . . 122.66(12) ? C2p C1p C1q . . . 58(3) ? C2p C1p C2q . . . 12.6(3) ? C2p C1p C6q . . . 136.5(6) ? C6p C1p C1q . . . 176(4) ? C6p C1p C2q . . . 113.0(2) ? C6p C1p C6q . . . 21.1(5) ? C1q C1p C2q . . . 68(2) ? C1q C1p C6q . . . 156(3) ? C2q C1p C6q . . . 129.7(5) ? C7dia C2p C7dib . . . 29.2(5) ? C7dia C2p C1p . . . 111.15(10) ? C7dia C2p C3p . . . 128.13(12) ? C7dia C2p C1q . . . 105.7(2) ? C7dia C2p C2q . . . 135.6(16) ? C7dib C2p C1p . . . 123.9(5) ? C7dib C2p C3p . . . 110.9(5) ? C7dib C2p C1q . . . 119.2(6) ? C7dib C2p C2q . . . 106.4(16) ? C1p C2p C3p . . . 120.62(10) ? C1p C2p C1q . . . 5.4(2) ? C1p C2p C2q . . . 92.4(12) ? C3p C2p C1q . . . 126.0(3) ? C3p C2p C2q . . . 48.7(19) ? C1q C2p C2q . . . 96.7(13) ? C2p C3p C4p . . . 117.76(13) ? C2p C3p H1c3p . . . 121.12 ? C2p C3p C2q . . . 11.3(5) ? C2p C3p C3q . . . 109.4(12) ? C2p C3p H1c3q . . . 156.93 ? C4p C3p H1c3p . . . 121.12 ? C4p C3p C2q . . . 112.2(3) ? C4p C3p C3q . . . 18(2) ? C4p C3p H1c3q . . . 77.01 ? H1c3p C3p C2q . . . 125.67 ? H1c3p C3p C3q . . . 126.68 ? H1c3p C3p H1c3q . . . 47.74 ? C2q C3p C3q . . . 101.3(15) ? C2q C3p H1c3q . . . 150.15 ? C3q C3p H1c3q . . . 79.04 ? C3p C4p C5p . . . 121.24(12) ? C3p C4p H1c4p . . . 119.38 ? C3p C4p C3q . . . 9.5(12) ? C3p C4p C4q . . . 133.3(5) ? C5p C4p H1c4p . . . 119.38 ? C5p C4p C3q . . . 117.1(6) ? C5p C4p C4q . . . 20.8(11) ? H1c4p C4p C3q . . . 122.74 ? H1c4p C4p C4q . . . 104.65 ? C3q C4p C4q . . . 132.3(7) ? C4p C5p C6p . . . 121.02(10) ? C4p C5p H1c5p . . . 119.49 ? C4p C5p C4q . . . 13.5(6) ? C4p C5p C5q . . . 137.5(8) ? C6p C5p H1c5p . . . 119.49 ? C6p C5p C4q . . . 129.3(3) ? C6p C5p C5q . . . 47.5(9) ? H1c5p C5p C4q . . . 110.14 ? H1c5p C5p C5q . . . 86.44 ? C4q C5p C5q . . . 132.0(12) ? C1p C6p C5p . . . 116.70(13) ? C1p C6p H1c6p . . . 121.65 ? C1p C6p C1q . . . 0.4(4) ? C1p C6p C5q . . . 130.3(5) ? C1p C6p C6q . . . 64.1(8) ? C5p C6p H1c6p . . . 121.65 ? C5p C6p C1q . . . 116.7(3) ? C5p C6p C5q . . . 26.3(4) ? C5p C6p C6q . . . 142(2) ? H1c6p C6p C1q . . . 121.61 ? H1c6p C6p C5q . . . 103.82 ? H1c6p C6p C6q . . . 70.62 ? C1q C6p C5q . . . 130.1(6) ? C1q C6p C6q . . . 63.8(8) ? C5q C6p C6q . . . 121(2) ? C3p H1c3p H1c3q . . . 63.54 ? C4p H1c4p H1c4q . . . 77.53 ? C6p H1c6p C6q . . . 30.72 ? C6p H1c6p H1c6q . . . 99.11 ? C6q H1c6p H1c6q . . . 68.45 ? S1dia C1q S1dib . . . 14.86(17) ? S1dia C1q C1p . . . 128(3) ? S1dia C1q C2p . . . 115.3(4) ? S1dia C1q C6p . . . 127.4(4) ? S1dia C1q C2q . . . 124.5(5) ? S1dia C1q C6q . . . 112.7(5) ? S1dib C1q C1p . . . 141(3) ? S1dib C1q C2p . . . 101.0(4) ? S1dib C1q C6p . . . 141.5(5) ? S1dib C1q C2q . . . 109.7(5) ? S1dib C1q C6q . . . 127.6(5) ? C1p C1q C2p . . . 117(3) ? C1p C1q C6p . . . 4(4) ? C1p C1q C2q . . . 106(2) ? C1p C1q C6q . . . 22(3) ? C2p C1q C6p . . . 117.2(4) ? C2p C1q C2q . . . 13.0(3) ? C2p C1q C6q . . . 130.3(7) ? C6p C1q C2q . . . 107.3(4) ? C6p C1q C6q . . . 18.9(4) ? C2q C1q C6q . . . 122.7(6) ? C7dib C2q C1p . . . 112.6(6) ? C7dib C2q C2p . . . 61.9(14) ? C7dib C2q C3p . . . 114.6(6) ? C7dib C2q C1q . . . 107.2(6) ? C7dib C2q C3q . . . 132.2(6) ? C1p C2q C2p . . . 75.0(11) ? C1p C2q C3p . . . 131.8(6) ? C1p C2q C1q . . . 5.6(2) ? C1p C2q C3q . . . 115.2(4) ? C2p C2q C3p . . . 120(2) ? C2p C2q C1q . . . 70.3(12) ? C2p C2q C3q . . . 134(3) ? C3p C2q C1q . . . 136.6(7) ? C3p C2q C3q . . . 20.4(4) ? C1q C2q C3q . . . 120.6(5) ? C3p C3q C4p . . . 152(4) ? C3p C3q C2q . . . 58.3(12) ? C3p C3q C4q . . . 150(3) ? C3p C3q H1c3q . . . 70.6 ? C4p C3q C2q . . . 135.5(5) ? C4p C3q C4q . . . 17.9(3) ? C4p C3q H1c3q . . . 103.36 ? C2q C3q C4q . . . 117.8(5) ? C2q C3q H1c3q . . . 121.12 ? C4q C3q H1c3q . . . 121.12 ? C4p C4q C5p . . . 145.7(17) ? C4p C4q C3q . . . 29.8(5) ? C4p C4q C5q . . . 150.8(10) ? C4p C4q H1c4q . . . 89.7 ? C5p C4q C3q . . . 122.1(9) ? C5p C4q C5q . . . 20.0(5) ? C5p C4q H1c4q . . . 114.55 ? C3q C4q C5q . . . 121.2(6) ? C3q C4q H1c4q . . . 119.38 ? C5q C4q H1c4q . . . 119.38 ? C5p C5q C6p . . . 106.3(12) ? C5p C5q C4q . . . 28.0(7) ? C5p C5q C6q . . . 121.1(12) ? C5p C5q H1c5q . . . 111.88 ? C6p C5q C4q . . . 113.4(7) ? C6p C5q C6q . . . 17.8(8) ? C6p C5q H1c5q . . . 124.35 ? C4q C5q C6q . . . 121.0(5) ? C4q C5q H1c5q . . . 119.49 ? C6q C5q H1c5q . . . 119.49 ? C1p C6q C6p . . . 94.9(11) ? C1p C6q H1c6p . . . 141.98 ? C1p C6q C1q . . . 2.5(3) ? C1p C6q C5q . . . 114.9(5) ? C1p C6q H1c6q . . . 123.39 ? C6p C6q H1c6p . . . 78.66 ? C6p C6q C1q . . . 97.3(11) ? C6p C6q C5q . . . 41.1(16) ? C6p C6q H1c6q . . . 126.6 ? H1c6p C6q C1q . . . 142.73 ? H1c6p C6q C5q . . . 84.59 ? H1c6p C6q H1c6q . . . 48.05 ? C1q C6q C5q . . . 116.7(5) ? C1q C6q H1c6q . . . 121.65 ? C5q C6q H1c6q . . . 121.65 ? C3p H1c3q H1c3p . . . 68.72 ? C3p H1c3q C3q . . . 30.36 ? H1c3p H1c3q C3q . . . 99.02 ? H1c4p H1c4q C4q . . . 88.11 ? H1c6p H1c6q C6q . . . 63.5 ? 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 O28w Hao28 N116 . . . 0.871(17) 2.128(16) 2.9682(14) 162.0(15) ? O28w Hbo28 N18 . . . 0.850(16) 2.164(17) 2.9772(14) 160.2(15) ? O24w Hao24 O116 . . . 0.76(2) 2.11(2) 2.8492(15) 165(2) ? O27w Hao27 O17 . . . 0.85(2) 1.99(2) 2.8356(15) 172.9(18) ? O17w Hao17 O27 . . . 0.818(19) 2.243(18) 3.0412(14) 165.4(18) ? O22w Hao22 O212 . . . 0.812(19) 2.129(19) 2.9344(15) 171.6(19) ? O18w Hao18 N110 . . . 0.813(17) 2.046(16) 2.8464(14) 167.8(16) ? O18w Hbo18 N12 . . . 0.866(16) 2.071(17) 2.9085(14) 162.5(15) ? O33w Hao33 N13 . . 1_565 0.817(17) 2.028(17) 2.8143(14) 161.5(16) ? O13w Hao13 O37 . . . 0.868(17) 1.998(16) 2.8556(12) 169.3(15) ? O21w Hao21 O314 . . . 0.806(17) 1.979(17) 2.7738(13) 168.3(16) ? O38w Hao38 O34 . . . 0.81(2) 2.021(19) 2.7968(15) 159(2) ? O39w Hao38 O34 . . . 1.12(2) 2.021(19) 3.093(8) 158.8(17) ? O23w Hao23 O12 . . . 0.794(18) 2.170(17) 2.9453(14) 165.3(16) ? O15w Hao15 N18 . . . 0.848(16) 2.157(17) 2.9626(14) 158.5(15) ? O15w Hbo15 N116 . . . 0.798(17) 2.261(17) 3.0266(14) 160.8(16) ? O12w Hao12 O114 . . . 0.784(19) 2.087(19) 2.8678(15) 174.5(19) ? O34w Hao34 N114 . . . 0.880(17) 1.991(17) 2.8499(14) 164.8(16) ? O32w Hao32 O310 . . . 0.814(17) 2.008(17) 2.8209(13) 176.6(16) ? O29w Hao29 O19 . . . 0.775(18) 2.097(17) 2.8527(14) 165.0(16) ? O29w Hbo29 O215 . . . 0.882(17) 1.962(17) 2.8259(13) 165.8(15) ? O25w Hbo25 N111 . . . 0.802(17) 2.063(17) 2.8584(14) 171.4(17) ? O25w Hao25 O11w . . . 0.865(17) 2.476(17) 3.2453(14) 148.5(15) ? O25w Hao25 O312 . . . 0.865(17) 2.400(17) 2.9748(14) 124.4(13) ? O30w Hao30 N19 . . . 0.899(16) 2.032(16) 2.9040(14) 162.9(15) ? O16w Hao16 O23 . . 1_565 0.716(19) 2.236(19) 2.9520(14) 178(2) ? O20w Hao20 N19 . . . 0.814(16) 2.313(17) 3.0538(14) 151.6(16) ? O20w Hbo20 N11 . . . 0.865(17) 2.203(17) 3.0443(14) 164.3(16) ? O14w Hbo14 N17 . . . 0.894(17) 1.974(16) 2.8486(14) 165.7(15) ? O14w Hao14 N115 . . . 0.843(16) 2.223(17) 3.0259(14) 159.4(15) ? O11w Hao11 N112 . . . 0.827(17) 2.124(17) 2.9513(15) 177.9(16) ? O11w Hbo11 N14 . . . 0.829(17) 2.254(17) 3.0769(15) 172.0(17) ? O19w Hao19 O19 . . 2_545 0.798(19) 2.14(2) 2.9220(15) 169(2) ? O26w Hao26 N115 . . . 0.880(17) 2.011(17) 2.8512(14) 159.5(15) ? O26w Hbo26 O111 . . 2_555 0.735(18) 2.109(17) 2.7996(14) 156.6(17) ? O10w Hbo10 O14 . . . 0.760(18) 2.048(18) 2.8030(14) 171.8(17) ? O21w Hbo21 O1dia . . . 0.750(18) 2.088(18) 2.8315(17) 171.2(18) ? O21w Hbo21 O1dib . . . 0.750(18) 2.03(2) 2.750(9) 160.2(17) ? O30w Hbo30 N11 . . . 0.817(17) 2.101(16) 2.9098(14) 170.6(16) ? O17w Hbo17 O15 . . . 0.860(18) 2.036(18) 2.8888(15) 171.4(17) ? O33w Hbo33 O32 . . . 0.816(17) 1.994(17) 2.8095(13) 177.3(17) ? O10w Hao10 O33 . . . 0.818(17) 1.961(17) 2.7687(13) 169.2(16) ? O12w Hbo12 O216 . . . 0.791(19) 2.171(19) 2.9534(15) 170.4(19) ? O13w Hbo13 O26 . . . 0.756(17) 2.161(17) 2.9029(14) 167.3(17) ? O34w Hbo34 N16 . . . 0.816(17) 2.216(18) 2.9696(15) 153.7(17) ? O27w Hbo27 O21 . . . 0.75(2) 2.17(2) 2.9233(15) 176(2) ? O23w Hbo23 O28 . . . 0.847(18) 1.984(17) 2.7820(14) 156.7(15) ? O22w Hbo22 O110 . . 1_545 0.818(19) 2.062(19) 2.8686(15) 168.7(19) ? O19w Hbo19 O25 . . . 0.83(2) 2.06(2) 2.8524(16) 159.7(18) ? O32w Hbo32 N111 . . 1_565 0.803(18) 2.203(18) 2.9907(14) 167.1(17) ? O35w Hao35 Na15 . . . 0.825(18) 1.986(19) 2.171(5) 91.5(14) ? O35w Hao35 O3dia . . . 0.825(18) 1.988(19) 2.8012(16) 168.7(19) ? O35w Hao35 O3dib . . . 0.825(18) 2.04(2) 2.829(11) 158.8(19) ? O38w Hbo38 O35w . . . 0.78(2) 2.13(2) 2.9038(16) 167(2) ? O38w Hbo38 Na19 . . . 0.78(2) 2.23(2) 2.384(6) 91.5(16) ? O24w Hbo24 O210 . . . 0.76(2) 2.14(2) 2.8949(15) 176(2) ? O16w Hbo16 O11 . . . 0.819(19) 2.046(19) 2.8537(14) 168.7(18) ? O35w Hbo35 N112 . . . 0.869(19) 2.393(19) 3.2035(16) 155.4(15) ? O35w Hbo35 Na15 . . . 0.869(19) 1.803(19) 2.171(5) 103.0(15) ? O40w Hbo40 O314 . . . 0.74(2) 2.16(2) 2.8876(17) 168(2) ? O40w Hao40 O36 . . . 0.78(2) 1.97(2) 2.7402(17) 169(2) ? O41w Hao40 O36 . . . 1.04(2) 1.97(2) 2.880(9) 144(2) ? O42w Hao42 O112 . . . 0.78(2) 2.09(2) 2.7999(16) 151(2) ? Na15 Hao42 O43w . . . 1.27(2) 1.55(2) 2.305(10) 109.2(15) ? O42w Hbo42 O28 . . 2_445 0.78(2) 2.08(2) 2.8538(16) 169(2) ? C4d H1c4d O25 . . 3_565 0.96 2.37 3.2119(13) 146.17 ? C6d H1c6d O116 . . 2_445 0.96 2.45 3.405(2) 174.42 ? C4f H1c4f O23 . . 3_565 0.96 2.47 3.3845(13) 160.12 ? C6h H1c6h O112 . . 2_455 0.96 2.46 3.3511(12) 154.21 ? C3p H1c3p O3dib . . . 0.96 2.37 2.662(10) 96.71 ? C3q H1c3p O3dib . . . 1.32 2.37 3.078(13) 109.70 ? C4p H1c4p O212 . . 3_566 0.96 2.41 3.3564(15) 170.51 ? C4q H1c4p O212 . . 3_566 1.24 2.41 3.558(6) 153.39 ? #======================================================================= data_modulated _database_code_depnum_ccdc_archive 'CCDC 1963818' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ;Sodium Saccharinate 1.875-Hydrate ; _chemical_name_common 'Sodium Saccharinate 1.875-Hydrate' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C7 H4 N1 Na1 O4.875 S1' _chemical_formula_weight 235.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/c(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2+1/2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2,-x3+1/2,x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2,x3+1/2,-x4+1/2 _cell_length_a 18.62120(10) _cell_length_b 7.11555(5) _cell_length_c 29.1642(2) _cell_angle_alpha 90 _cell_angle_beta 93.4511(6) _cell_angle_gamma 90 _cell_volume 3857.25(4) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.750000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 4 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 16 _cell_measurement_reflns_used 86894 _cell_measurement_theta_min 2.82 _cell_measurement_theta_max 29.82 _cell_measurement_temperature 95 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1.6613 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1904 _exptl_absorpt_coefficient_mu 0.200 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.22 _exptl_crystal_size_rad ? _exptl_crystal_colour 'white translucent' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_process_details ;CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 95 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56089 _diffrn_radiation_monochromator 'equatorial mounted graphite' _diffrn_measurement_device_type 'mar dtb diffractometer' _diffrn_detector 'image plate' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method '\f scans' _diffrn_measurement_specimen_support 'glass fiber' _diffrn_reflns_number 651280 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 29.89 _diffrn_reflns_theta_full 29.12 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0856 _diffrn_reflns_av_unetI/netI 0.0416 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 4 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 88532 _reflns_number_gt 59317 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0539 _refine_ls_wR_factor_gt 0.0618 _refine_ls_R_factor_all 0.0851 _refine_ls_wR_factor_ref 0.0651 _refine_ls_goodness_of_fit_ref 1.87 _refine_ls_goodness_of_fit_gt 2.17 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 88532 _refine_ls_number_parameters 1734 _refine_ls_number_restraints 0 _refine_ls_number_constraints 146 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0064 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 0.48 _refine_diff_density_min -0.21 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _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 C 0.0015 0.0009 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0030 0.0019 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0218 0.0150 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0056 0.0036 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.0826 0.0763 '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_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.050 Sat1 '1st-order satellites' 0.052 Sat2 '2nd-order satellites' 0.055 Sat3 '3rd-order satellites' 0.056 Sat4 '4rd-order satellites' 0.060 #======================================================================= # 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_posn _atom_site_disorder_assembly _atom_site_disorder_group S1a S -0.051378(6) 0.774301(19) 0.412309(4) Uani 0.01458(3) 8 1 d . . . O1a O -0.09281(2) 0.94098(6) 0.421285(15) Uani 0.02064(11) 8 1 d . . . O2a O -0.08111(2) 0.60253(6) 0.429721(14) Uani 0.02027(11) 8 1 d . . . O3a O 0.05950(2) 0.75096(6) 0.313632(14) Uani 0.01925(11) 8 1 d . . . N1a N -0.03675(2) 0.75623(7) 0.358753(16) Uani 0.01640(11) 8 1 d . . . C7a C 0.03458(3) 0.76565(7) 0.351979(18) Uani 0.01482(12) 8 1 d . . . S1b S -0.220778(9) 0.77689(3) 0.172867(7) Uani 0.01537(4) 8 0.875 d . . . S1b' S -0.20444(3) 0.68935(6) 0.174131(15) Uani 0.01307(9) 8 0.11045(10) d . . . S1b'' S -0.1799(2) 0.6783(5) 0.17754(13) Uani 0.01307(9) 8 0.01455(10) d . . . O1b O -0.26345(3) 0.61265(8) 0.17443(2) Uani 0.02211(16) 8 0.875 d . . . O1b' O -0.22205(16) 0.4934(4) 0.17836(10) Uani 0.0156(5) 8 0.11045(10) d . . . O1b'' O -0.2143(5) 0.8168(13) 0.2082(3) Uani 0.0156(5) 8 0.01455(10) d . . . O2b O -0.25533(3) 0.94392(8) 0.18655(2) Uani 0.02233(16) 8 0.875 d . . . O2b' O -0.25410(7) 0.81336(19) 0.19572(5) Uani 0.0227(4) 8 0.11045(10) d . . . O2b'' O -0.2151(17) 0.477(4) 0.1743(11) Uani 0.0227(4) 8 0.01455(10) d . . . O3b O -0.02813(3) 0.74498(8) 0.18734(2) Uani 0.01982(15) 8 0.875 d . . . O3b' O -0.01547(6) 0.8124(2) 0.16341(5) Uani 0.0241(4) 8 0.11045(10) d . . . O3b'' O -0.0021(5) 0.7148(16) 0.1345(4) Uani 0.0241(4) 8 0.01455(10) d . . . N1b N -0.14630(3) 0.74976(10) 0.20180(2) Uani 0.01764(16) 8 0.875 d . . . N1b' N -0.12252(8) 0.7257(2) 0.19314(5) Uani 0.0182(4) 8 0.11045(10) d . . . N1b'' N -0.0968(6) 0.6675(17) 0.1802(4) Uani 0.0182(4) 8 0.01455(10) d . . . C7b C -0.09133(4) 0.76035(10) 0.17387(3) Uani 0.01533(17) 8 0.875 d . . . C7b' C -0.08162(8) 0.7802(2) 0.15869(6) Uani 0.0159(4) 8 0.11045(10) d . . . C7b'' C -0.0675(6) 0.7180(19) 0.1400(5) Uani 0.0159(4) 8 0.01455(10) d . . . O28w O 0.09339(2) 0.51822(6) 0.221566(15) Uani 0.02104(15) 8 0.875 d . . . O28w' O 0.09339(2) 0.51822(6) 0.221566(15) Uani 0.0290(4) 8 0.11045(10) d . . . O28w'' O 0.0903(6) 0.5460(17) 0.2184(4) Uiso 0.025(2) 8 0.01455(10) d . . . O18w O -0.09530(2) 0.49866(6) 0.278892(14) Uani 0.0183(8) 8 0.75 d . . . O18w' O -0.09530(2) 0.49866(6) 0.278892(14) Uani 0.0182(2) 8 0.2209(2) d . . . O18w'' O -0.0988(6) 0.4812(17) 0.2782(5) Uani 0.026(2) 8 0.0291(2) d . . . O24w O 0.15022(3) 0.78020(7) 0.122161(17) Uani 0.02629(18) 8 0.875 d . . . O24w' O 0.15022(3) 0.78020(7) 0.122161(17) Uani 0.0236(4) 8 0.11045(10) d . . . O24w'' O 0.1474(5) 0.8363(15) 0.1213(4) Uiso 0.023(2) 8 0.01455(10) d . . . O23w O 0.23860(7) 0.8068(2) 0.27618(5) Uani 0.0174(3) 8 0.75 d . . . Na6 Na 0.19724(4) 0.81167(10) 0.19827(3) Uani 0.01728(18) 8 0.75 d . . . Na2 Na 0.00275(8) 0.7026(2) 0.25644(6) Uani 0.0236(4) 8 0.625 d . . . Na2' Na -0.10396(4) 0.76082(10) 0.28157(3) Uani 0.01800(19) 8 0.11045(10) d . . . Na2'' Na -0.0358(3) 0.7665(11) 0.2537(2) Uani 0.030(2) 8 0.01455(10) d . . . Na16' Na 0.13582(4) 0.68727(13) 0.26322(3) Uani 0.0218(2) 8 0.11045(10) d . . . Na16'' Na 0.1414(3) 0.8248(11) 0.2697(2) Uani 0.028(2) 8 0.01455(10) d . . . Na16 Na 0.15301(3) 0.76094(9) 0.27748(2) Uani 0.01699(16) 8 0.125 d . . . Na14' Na 0.09263(3) 0.97995(10) 0.15045(2) Uani 0.01633(18) 8 0.11045(10) d . . . Na14'' Na 0.1085(3) 0.5571(8) 0.14943(19) Uani 0.0163(14) 8 0.01455(10) d . . . Na14 Na 0.08910(3) 0.54926(9) 0.15799(2) Uani 0.01582(16) 8 0.125 d . . . C1a C 0.038545(17) 0.80383(3) 0.432924(13) Uani 0.0146(6) 8 1 d . . . C2a C 0.08073(2) 0.79595(3) 0.395629(18) Uani 0.0145(6) 8 1 d . . . C3a C 0.15420(3) 0.81753(3) 0.40100(2) Uani 0.0174(6) 8 1 d . . . C4a C 0.18437(3) 0.84743(3) 0.44511(2) Uani 0.0202(6) 8 1 d . . . C5a C 0.14191(3) 0.85537(3) 0.48268(2) Uani 0.0204(6) 8 1 d . . . C6a C 0.06753(3) 0.83349(3) 0.47718(2) Uani 0.0178(7) 8 1 d . . . H1c3a H 0.183631 0.812103 0.375114 Uani 0.0229(13) 8 1 d . . . H1c4a H 0.235503 0.862899 0.449754 Uani 0.0277(11) 8 1 d . . . H1c5a H 0.16413 0.876204 0.512811 Uani 0.0280(12) 8 1 d . . . H1c6a H 0.037736 0.838739 0.502892 Uani 0.0235(14) 8 1 d . . . C1b C -0.18765(3) 0.8071(2) 0.118756(15) Uani 0.0149(8) 8 0.875 d . . . C2b C -0.11370(4) 0.79418(19) 0.124733(15) Uani 0.0145(8) 8 0.875 d . . . C3b C -0.07090(4) 0.8153(4) 0.08822(3) Uani 0.0178(8) 8 0.875 d . . . C4b C -0.10457(4) 0.84994(19) 0.04526(2) Uani 0.0207(8) 8 0.875 d . . . C5b C -0.17904(4) 0.8629(2) 0.03922(2) Uani 0.0213(8) 8 0.875 d . . . C6b C -0.22229(4) 0.8415(4) 0.07623(3) Uani 0.0190(8) 8 0.875 d . . . H1c3b H -0.019473 0.806386 0.092301 Uani 0.0271(17) 8 0.875 d . . . H1c4b H -0.075889 0.865193 0.019243 Uani 0.0318(15) 8 0.875 d . . . H1c5b H -0.200952 0.886982 0.009156 Uani 0.0328(15) 8 0.875 d . . . H1c6b H -0.27375 0.850233 0.072429 Uani 0.0291(18) 8 0.875 d . . . C1c C -0.19477(6) 0.7565(3) 0.11664(3) Uani 0.0129(15) 8 0.11045(10) d . . . C2c C -0.12290(7) 0.7978(3) 0.11296(3) Uani 0.0127(15) 8 0.11045(10) d . . . C3c C -0.09788(7) 0.8585(6) 0.07205(4) Uani 0.0163(16) 8 0.11045(10) d . . . C4c C -0.14727(7) 0.8767(3) 0.03470(3) Uani 0.0204(15) 8 0.11045(10) d . . . C5c C -0.21965(7) 0.8351(3) 0.03839(3) Uani 0.0226(15) 8 0.11045(10) d . . . C6c C -0.24489(7) 0.7737(6) 0.07984(4) Uani 0.0187(16) 8 0.11045(10) d . . . H1c3c H -0.047928 0.887316 0.069414 Uani 0.019(3) 8 0.11045(10) d . . . H1c4c H -0.131139 0.918823 0.005781 Uani 0.024(3) 8 0.11045(10) d . . . H1c5c H -0.252669 0.848932 0.012034 Uani 0.029(3) 8 0.11045(10) d . . . H1c6c H -0.294756 0.744628 0.082744 Uani 0.023(3) 8 0.11045(10) d . . . C1d C -0.1910(4) 0.775(2) 0.11637(18) Uani 0.0129(15) 8 0.01455(10) d . . . C2d C -0.1234(4) 0.797(2) 0.10003(18) Uani 0.0127(15) 8 0.01455(10) d . . . C3d C -0.11505(18) 0.857(4) 0.0558(3) Uani 0.0163(16) 8 0.01455(10) d . . . C4d C -0.1768(4) 0.895(2) 0.02828(18) Uani 0.0204(15) 8 0.01455(10) d . . . C5d C -0.2448(4) 0.874(2) 0.04473(19) Uani 0.0226(15) 8 0.01455(10) d . . . C6d C -0.25321(19) 0.813(4) 0.0895(3) Uani 0.0187(16) 8 0.01455(10) d . . . H1c3d H -0.068102 0.871616 0.044385 Uani 0.019(3) 8 0.01455(10) d . . . H1c4d H -0.172318 0.937386 -0.002687 Uani 0.024(3) 8 0.01455(10) d . . . H1c5d H -0.286598 0.901459 0.024978 Uani 0.029(3) 8 0.01455(10) d . . . H1c6d H -0.299964 0.797807 0.101186 Uani 0.023(3) 8 0.01455(10) 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 S1a S 0.01061(5) 0.01849(6) 0.01494(5) -0.00004(4) 0.00325(4) -0.00099(4) O1a O 0.01580(16) 0.0241(2) 0.02232(19) 0.00621(14) 0.00358(14) -0.00237(15) O2a O 0.01884(17) 0.02258(19) 0.01997(18) -0.00584(14) 0.00603(14) 0.00013(15) O3a O 0.01588(17) 0.0268(2) 0.01559(17) -0.00143(14) 0.00564(13) -0.00074(15) N1a N 0.01068(16) 0.0230(2) 0.01574(18) -0.00058(15) 0.00278(13) -0.00094(16) C7a C 0.01220(19) 0.0169(2) 0.0157(2) -0.00025(15) 0.00344(15) 0.00023(16) S1b S 0.01124(7) 0.01644(8) 0.01893(8) 0.00076(6) 0.00507(6) 0.00065(6) S1b' S 0.01004(17) 0.01422(16) 0.01544(16) -0.00105(15) 0.00474(15) -0.00016(12) S1b'' S 0.01004(17) 0.01422(16) 0.01544(16) -0.00105(15) 0.00474(15) -0.00016(12) O1b O 0.0161(2) 0.0206(3) 0.0303(3) -0.0042(2) 0.0073(2) 0.0029(2) O1b' O 0.0151(9) 0.0132(8) 0.0193(8) -0.0012(5) 0.0070(5) 0.0004(6) O1b'' O 0.0151(9) 0.0132(8) 0.0193(8) -0.0012(5) 0.0070(5) 0.0004(6) O2b O 0.0194(3) 0.0216(3) 0.0267(3) 0.0056(2) 0.0078(2) -0.0025(2) O2b' O 0.0231(6) 0.0190(6) 0.0277(7) 0.0003(5) 0.0153(5) -0.0025(5) O2b'' O 0.0231(6) 0.0190(6) 0.0277(7) 0.0003(5) 0.0153(5) -0.0025(5) O3b O 0.0113(2) 0.0241(3) 0.0238(3) 0.00150(19) -0.00094(19) 0.0003(2) O3b' O 0.0099(5) 0.0286(7) 0.0332(7) -0.0057(5) -0.0041(5) 0.0087(6) O3b'' O 0.0099(5) 0.0286(7) 0.0332(7) -0.0057(5) -0.0041(5) 0.0087(6) N1b N 0.0142(3) 0.0214(3) 0.0176(3) 0.0009(2) 0.0034(2) 0.0015(2) N1b' N 0.0155(6) 0.0230(7) 0.0161(6) -0.0059(5) 0.0002(5) 0.0031(5) N1b'' N 0.0155(6) 0.0230(7) 0.0161(6) -0.0059(5) 0.0002(5) 0.0031(5) C7b C 0.0119(3) 0.0158(3) 0.0184(3) 0.0005(2) 0.0018(2) -0.0003(2) C7b' C 0.0103(6) 0.0182(7) 0.0190(7) -0.0025(5) -0.0005(5) 0.0037(6) C7b'' C 0.0103(6) 0.0182(7) 0.0190(7) -0.0025(5) -0.0005(5) 0.0037(6) O28w O 0.0165(2) 0.0207(3) 0.0263(3) 0.0002(2) 0.0037(2) 0.0006(2) O28w' O 0.0371(8) 0.0239(7) 0.0248(7) 0.0114(6) -0.0088(6) -0.0067(6) O18w O 0.0175(12) 0.0182(14) 0.0198(14) -0.0026(10) 0.0051(10) -0.0001(11) O18w' O 0.0146(4) 0.0210(4) 0.0193(4) 0.0014(3) 0.0026(3) 0.0010(3) O18w'' O 0.019(3) 0.017(3) 0.039(5) -0.002(3) -0.014(3) -0.002(3) O24w O 0.0278(3) 0.0224(3) 0.0278(3) -0.0008(2) -0.0051(2) 0.0014(2) O24w' O 0.0223(6) 0.0227(7) 0.0257(7) 0.0019(5) 0.0009(5) -0.0018(5) O23w O 0.0144(5) 0.0198(6) 0.0185(6) -0.0004(5) 0.0043(4) -0.0012(5) Na6 Na 0.0132(3) 0.0197(3) 0.0192(3) 0.0022(2) 0.0026(2) -0.0012(3) Na2 Na 0.0127(7) 0.0274(8) 0.0307(8) -0.0013(6) 0.0004(6) 0.0095(6) Na2' Na 0.0185(3) 0.0184(3) 0.0169(3) -0.0011(3) -0.0001(2) 0.0001(3) Na2'' Na 0.019(3) 0.050(4) 0.021(3) -0.014(3) 0.003(2) -0.010(3) Na16' Na 0.0124(3) 0.0340(5) 0.0194(4) 0.0020(3) 0.0043(3) 0.0063(3) Na16'' Na 0.019(3) 0.042(4) 0.024(3) -0.002(3) 0.006(2) 0.007(3) Na16 Na 0.0108(2) 0.0214(3) 0.0191(3) -0.0012(2) 0.0037(2) 0.0008(2) Na14' Na 0.0121(3) 0.0190(3) 0.0179(3) -0.0009(2) 0.0013(2) 0.0017(3) Na14'' Na 0.010(2) 0.018(2) 0.020(3) 0.0022(17) -0.0014(17) 0.000(2) Na14 Na 0.0107(2) 0.0188(3) 0.0181(3) 0.0019(2) 0.0018(2) -0.0005(2) C1a C 0.01275(16) 0.0155(17) 0.01581(18) 0.0003(3) 0.00252(13) -0.0006(3) C2a C 0.01156(16) 0.0153(17) 0.01677(18) -0.0001(3) 0.00278(13) 0.0001(3) C3a C 0.01158(19) 0.0192(19) 0.02163(15) -0.0004(4) 0.00262(14) -0.0001(4) C4a C 0.01319(16) 0.0224(17) 0.02478(18) 0.0001(3) -0.00099(12) -0.0023(3) C5a C 0.01720(16) 0.0229(17) 0.02070(18) 0.0017(3) -0.00236(13) -0.0033(3) C6a C 0.01687(19) 0.0200(19) 0.01652(16) 0.0016(4) 0.00101(14) -0.0019(4) H1c3a H 0.0122(4) 0.032(4) 0.0248(3) -0.0015(8) 0.0050(3) -0.0005(8) H1c4a H 0.0135(3) 0.037(3) 0.0317(4) -0.0013(6) -0.0023(2) -0.0047(7) H1c5a H 0.0219(3) 0.038(3) 0.0230(4) 0.0021(6) -0.0053(2) -0.0067(7) H1c6a H 0.0211(4) 0.033(4) 0.0162(3) 0.0018(8) 0.0023(3) -0.0035(8) C1b C 0.0116(2) 0.015(2) 0.01814(16) 0.0001(3) 0.00241(14) 0.0002(4) C2b C 0.0116(2) 0.015(2) 0.01701(16) 0.0000(3) 0.00269(14) -0.0001(4) C3b C 0.01430(15) 0.020(2) 0.0200(3) -0.0004(2) 0.00578(12) -0.0006(4) C4b C 0.0232(2) 0.022(2) 0.01758(16) -0.0006(3) 0.00647(14) -0.0002(4) C5b C 0.0243(2) 0.022(2) 0.01706(17) 0.0005(3) -0.00023(14) 0.0003(4) C6b C 0.01537(15) 0.021(2) 0.0207(3) 0.0007(2) -0.00128(12) 0.0003(4) H1c3b H 0.01404(15) 0.041(5) 0.0275(6) 0.0004(4) 0.00786(17) 0.0017(9) H1c4b H 0.0324(4) 0.044(4) 0.0206(2) -0.0003(6) 0.0116(3) 0.0027(7) H1c5b H 0.0347(4) 0.044(4) 0.0187(3) 0.0022(6) -0.0034(3) 0.0037(7) H1c6b H 0.01579(15) 0.042(5) 0.0287(6) 0.0024(4) -0.00397(17) 0.0032(9) C1c C 0.0086(6) 0.013(4) 0.0171(5) -0.0006(10) 0.0027(4) 0.0010(10) C2c C 0.0088(6) 0.016(4) 0.0140(5) -0.0002(10) 0.0039(4) 0.0032(10) C3c C 0.0167(4) 0.019(5) 0.0142(7) -0.0007(10) 0.0071(4) 0.0018(12) C4c C 0.0302(6) 0.018(4) 0.0129(5) -0.0019(10) 0.0022(4) 0.0012(10) C5c C 0.0268(6) 0.020(4) 0.0199(5) -0.0006(10) -0.0073(4) 0.0024(10) C6c C 0.0130(4) 0.018(5) 0.0246(7) 0.0002(10) -0.0036(4) 0.0007(12) H1c3c H 0.0183(5) 0.020(10) 0.0189(15) -0.001(2) 0.0125(6) 0.000(2) H1c4c H 0.0467(12) 0.015(8) 0.0117(7) -0.005(2) 0.0048(7) -0.001(2) H1c5c H 0.0392(12) 0.021(9) 0.0258(8) -0.001(2) -0.0159(7) 0.003(2) H1c6c H 0.0120(6) 0.018(10) 0.0364(15) 0.000(2) -0.0055(6) -0.002(3) C1d C 0.0104(5) 0.013(4) 0.0156(6) 0.0000(6) 0.0048(3) 0.0006(13) C2d C 0.0112(5) 0.015(4) 0.0121(6) 0.0012(6) 0.0051(3) 0.0027(13) C3d C 0.0197(4) 0.019(5) 0.0110(7) -0.0003(5) 0.0057(3) 0.0015(14) C4d C 0.0285(5) 0.019(4) 0.0135(6) -0.0026(6) -0.0024(3) 0.0022(13) C5d C 0.0216(5) 0.020(4) 0.0252(6) 0.0000(6) -0.0074(3) 0.0035(13) C6d C 0.0118(4) 0.018(5) 0.0265(7) 0.0011(5) 0.0004(3) 0.0006(14) H1c3d H 0.0239(5) 0.020(10) 0.0127(15) -0.0020(8) 0.0108(6) -0.001(3) H1c4d H 0.0434(10) 0.017(9) 0.0122(10) -0.0081(12) -0.0052(6) 0.001(2) H1c5d H 0.0282(10) 0.021(9) 0.0365(10) -0.0014(12) -0.0163(7) 0.005(3) H1c6d H 0.0107(5) 0.018(10) 0.0386(15) 0.0004(9) 0.0019(6) -0.002(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w S1b 0.70767(2) 0.875 S1b' 1.14201(5) 0.125 S1b'' 1.1338(4) 0.125 O1b 0.58449(6) 0.875 O1b' 0.9950(3) 0.125 O1b'' 1.2376(10) 0.125 O2b 0.83294(6) 0.875 O2b' 1.23502(14) 0.125 O2b'' 0.983(3) 0.125 O3b 0.68374(6) 0.875 O3b' 1.23431(15) 0.125 O3b'' 1.1611(12) 0.125 N1b 0.68732(7) 0.875 N1b' 1.16928(17) 0.125 N1b'' 1.1256(13) 0.125 C7b 0.69526(8) 0.875 C7b' 1.21016(18) 0.125 C7b'' 1.1635(14) 0.125 O28w 0.38866(5) 0.875 O28w' 0.88866(5) 0.125 O28w'' 0.9095(13) 0.125 O18w 0.43649(4) 0.75 O18w' 0.93649(4) 0.25 O18w'' 0.9234(13) 0.25 O24w 0.71015(5) 0.875 O24w' 0.21015(5) 0.125 O24w'' 0.2522(12) 0.125 O23w 0.79262(15) 0.75 Na6 0.79625(8) 0.75 Na2 0.65195(18) 0.625 Na2' 0.19561(8) 0.125 Na2'' 0.1999(8) 0.125 Na16' 0.14045(10) 0.125 Na16'' 0.2436(8) 0.125 Na16 0.32070(7) 0.125 Na14' 0.35996(8) 0.125 Na14'' 0.0428(6) 0.125 Na14 0.16194(7) 0.125 C1b 0.7303 0.875 C2b 0.7206 0.875 C3b 0.7365 0.875 C4b 0.7625 0.875 C5b 0.7722 0.875 C6b 0.7561 0.875 H1c3b 0.7298 0.875 H1c4b 0.7739 0.875 H1c5b 0.7902 0.875 H1c6b 0.7627 0.875 C1c 1.1924 0.125 C2c 1.2234 0.125 C3c 1.2689 0.125 C4c 1.2825 0.125 C5c 1.2514 0.125 C6c 1.2053 0.125 H1c3c 1.2905 0.125 H1c4c 1.3141 0.125 H1c5c 1.2617 0.125 H1c6c 1.1835 0.125 C1d 1.2066 0.125 C2d 1.2225 0.125 C3d 1.2676 0.125 C4d 1.2964 0.125 C5d 1.2804 0.125 C6d 1.2348 0.125 H1c3d 1.2787 0.125 H1c4d 1.328 0.125 H1c5d 1.3011 0.125 H1c6d 1.2234 0.125 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id S1ax1 S1a x 1 S1ay1 S1a y 1 S1az1 S1a z 1 S1ax2 S1a x 2 S1ay2 S1a y 2 S1az2 S1a z 2 S1ax3 S1a x 3 S1ay3 S1a y 3 S1az3 S1a z 3 S1ax4 S1a x 4 S1ay4 S1a y 4 S1az4 S1a z 4 O1ax1 O1a x 1 O1ay1 O1a y 1 O1az1 O1a z 1 O1ax2 O1a x 2 O1ay2 O1a y 2 O1az2 O1a z 2 O1ax3 O1a x 3 O1ay3 O1a y 3 O1az3 O1a z 3 O1ax4 O1a x 4 O1ay4 O1a y 4 O1az4 O1a z 4 O2ax1 O2a x 1 O2ay1 O2a y 1 O2az1 O2a z 1 O2ax2 O2a x 2 O2ay2 O2a y 2 O2az2 O2a z 2 O2ax3 O2a x 3 O2ay3 O2a y 3 O2az3 O2a z 3 O2ax4 O2a x 4 O2ay4 O2a y 4 O2az4 O2a z 4 O3ax1 O3a x 1 O3ay1 O3a y 1 O3az1 O3a z 1 O3ax2 O3a x 2 O3ay2 O3a y 2 O3az2 O3a z 2 O3ax3 O3a x 3 O3ay3 O3a y 3 O3az3 O3a z 3 O3ax4 O3a x 4 O3ay4 O3a y 4 O3az4 O3a z 4 N1ax1 N1a x 1 N1ay1 N1a y 1 N1az1 N1a z 1 N1ax2 N1a x 2 N1ay2 N1a y 2 N1az2 N1a z 2 N1ax3 N1a x 3 N1ay3 N1a y 3 N1az3 N1a z 3 N1ax4 N1a x 4 N1ay4 N1a y 4 N1az4 N1a z 4 C7ax1 C7a x 1 C7ay1 C7a y 1 C7az1 C7a z 1 C7ax2 C7a x 2 C7ay2 C7a y 2 C7az2 C7a z 2 C7ax3 C7a x 3 C7ay3 C7a y 3 C7az3 C7a z 3 C7ax4 C7a x 4 C7ay4 C7a y 4 C7az4 C7a z 4 S1bx1 S1b x 1 S1by1 S1b y 1 S1bz1 S1b z 1 S1bx2 S1b x 2 S1by2 S1b y 2 S1bz2 S1b z 2 S1bx3 S1b x 3 S1by3 S1b y 3 S1bz3 S1b z 3 O1bx1 O1b x 1 O1by1 O1b y 1 O1bz1 O1b z 1 O1bx2 O1b x 2 O1by2 O1b y 2 O1bz2 O1b z 2 O1bx3 O1b x 3 O1by3 O1b y 3 O1bz3 O1b z 3 O2bx1 O2b x 1 O2by1 O2b y 1 O2bz1 O2b z 1 O2bx2 O2b x 2 O2by2 O2b y 2 O2bz2 O2b z 2 O2bx3 O2b x 3 O2by3 O2b y 3 O2bz3 O2b z 3 O3bx1 O3b x 1 O3by1 O3b y 1 O3bz1 O3b z 1 O3bx2 O3b x 2 O3by2 O3b y 2 O3bz2 O3b z 2 O3bx3 O3b x 3 O3by3 O3b y 3 O3bz3 O3b z 3 N1bx1 N1b x 1 N1by1 N1b y 1 N1bz1 N1b z 1 N1bx2 N1b x 2 N1by2 N1b y 2 N1bz2 N1b z 2 N1bx3 N1b x 3 N1by3 N1b y 3 N1bz3 N1b z 3 C7bx1 C7b x 1 C7by1 C7b y 1 C7bz1 C7b z 1 C7bx2 C7b x 2 C7by2 C7b y 2 C7bz2 C7b z 2 C7bx3 C7b x 3 C7by3 C7b y 3 C7bz3 C7b z 3 O28wx1 O28w x 1 O28wy1 O28w y 1 O28wz1 O28w z 1 O28wx2 O28w x 2 O28wy2 O28w y 2 O28wz2 O28w z 2 O28wx3 O28w x 3 O28wy3 O28w y 3 O28wz3 O28w z 3 O28wx4 O28w x 4 O28wy4 O28w y 4 O28wz4 O28w z 4 O28w'x1 O28w' x 1 O28w'y1 O28w' y 1 O28w'z1 O28w' z 1 O28w'x2 O28w' x 2 O28w'y2 O28w' y 2 O28w'z2 O28w' z 2 O28w'x3 O28w' x 3 O28w'y3 O28w' y 3 O28w'z3 O28w' z 3 O28w'x4 O28w' x 4 O28w'y4 O28w' y 4 O28w'z4 O28w' z 4 O18wx1 O18w x 1 O18wy1 O18w y 1 O18wz1 O18w z 1 O18wx2 O18w x 2 O18wy2 O18w y 2 O18wz2 O18w z 2 O18wx3 O18w x 3 O18wy3 O18w y 3 O18wz3 O18w z 3 O18wx4 O18w x 4 O18wy4 O18w y 4 O18wz4 O18w z 4 O18w'x1 O18w' x 1 O18w'y1 O18w' y 1 O18w'z1 O18w' z 1 O18w'x2 O18w' x 2 O18w'y2 O18w' y 2 O18w'z2 O18w' z 2 O18w'x3 O18w' x 3 O18w'y3 O18w' y 3 O18w'z3 O18w' z 3 O18w'x4 O18w' x 4 O18w'y4 O18w' y 4 O18w'z4 O18w' z 4 O18w''x1 O18w'' x 1 O18w''y1 O18w'' y 1 O18w''z1 O18w'' z 1 O24wx1 O24w x 1 O24wy1 O24w y 1 O24wz1 O24w z 1 O24wx2 O24w x 2 O24wy2 O24w y 2 O24wz2 O24w z 2 O24wx3 O24w x 3 O24wy3 O24w y 3 O24wz3 O24w z 3 O24wx4 O24w x 4 O24wy4 O24w y 4 O24wz4 O24w z 4 O24w'x1 O24w' x 1 O24w'y1 O24w' y 1 O24w'z1 O24w' z 1 O24w'x2 O24w' x 2 O24w'y2 O24w' y 2 O24w'z2 O24w' z 2 O24w'x3 O24w' x 3 O24w'y3 O24w' y 3 O24w'z3 O24w' z 3 O24w'x4 O24w' x 4 O24w'y4 O24w' y 4 O24w'z4 O24w' z 4 O23wx1 O23w x 1 O23wy1 O23w y 1 O23wz1 O23w z 1 O23wx2 O23w x 2 O23wy2 O23w y 2 O23wz2 O23w z 2 O23wx3 O23w x 3 O23wy3 O23w y 3 O23wz3 O23w z 3 Na6x1 Na6 x 1 Na6y1 Na6 y 1 Na6z1 Na6 z 1 Na6x2 Na6 x 2 Na6y2 Na6 y 2 Na6z2 Na6 z 2 Na6x3 Na6 x 3 Na6y3 Na6 y 3 Na6z3 Na6 z 3 Na2x1 Na2 x 1 Na2y1 Na2 y 1 Na2z1 Na2 z 1 Na2x2 Na2 x 2 Na2y2 Na2 y 2 Na2z2 Na2 z 2 C1ax1 C1a x 1 C1ay1 C1a y 1 C1az1 C1a z 1 C1ax2 C1a x 2 C1ay2 C1a y 2 C1az2 C1a z 2 C1ax3 C1a x 3 C1ay3 C1a y 3 C1az3 C1a z 3 C1ax4 C1a x 4 C1ay4 C1a y 4 C1az4 C1a z 4 C2ax1 C2a x 1 C2ay1 C2a y 1 C2az1 C2a z 1 C2ax2 C2a x 2 C2ay2 C2a y 2 C2az2 C2a z 2 C2ax3 C2a x 3 C2ay3 C2a y 3 C2az3 C2a z 3 C2ax4 C2a x 4 C2ay4 C2a y 4 C2az4 C2a z 4 C3ax1 C3a x 1 C3ay1 C3a y 1 C3az1 C3a z 1 C3ax2 C3a x 2 C3ay2 C3a y 2 C3az2 C3a z 2 C3ax3 C3a x 3 C3ay3 C3a y 3 C3az3 C3a z 3 C3ax4 C3a x 4 C3ay4 C3a y 4 C3az4 C3a z 4 C4ax1 C4a x 1 C4ay1 C4a y 1 C4az1 C4a z 1 C4ax2 C4a x 2 C4ay2 C4a y 2 C4az2 C4a z 2 C4ax3 C4a x 3 C4ay3 C4a y 3 C4az3 C4a z 3 C4ax4 C4a x 4 C4ay4 C4a y 4 C4az4 C4a z 4 C5ax1 C5a x 1 C5ay1 C5a y 1 C5az1 C5a z 1 C5ax2 C5a x 2 C5ay2 C5a y 2 C5az2 C5a z 2 C5ax3 C5a x 3 C5ay3 C5a y 3 C5az3 C5a z 3 C5ax4 C5a x 4 C5ay4 C5a y 4 C5az4 C5a z 4 C6ax1 C6a x 1 C6ay1 C6a y 1 C6az1 C6a z 1 C6ax2 C6a x 2 C6ay2 C6a y 2 C6az2 C6a z 2 C6ax3 C6a x 3 C6ay3 C6a y 3 C6az3 C6a z 3 C6ax4 C6a x 4 C6ay4 C6a y 4 C6az4 C6a z 4 H1c3ax1 H1c3a x 1 H1c3ay1 H1c3a y 1 H1c3az1 H1c3a z 1 H1c3ax2 H1c3a x 2 H1c3ay2 H1c3a y 2 H1c3az2 H1c3a z 2 H1c3ax3 H1c3a x 3 H1c3ay3 H1c3a y 3 H1c3az3 H1c3a z 3 H1c3ax4 H1c3a x 4 H1c3ay4 H1c3a y 4 H1c3az4 H1c3a z 4 H1c4ax1 H1c4a x 1 H1c4ay1 H1c4a y 1 H1c4az1 H1c4a z 1 H1c4ax2 H1c4a x 2 H1c4ay2 H1c4a y 2 H1c4az2 H1c4a z 2 H1c4ax3 H1c4a x 3 H1c4ay3 H1c4a y 3 H1c4az3 H1c4a z 3 H1c4ax4 H1c4a x 4 H1c4ay4 H1c4a y 4 H1c4az4 H1c4a z 4 H1c5ax1 H1c5a x 1 H1c5ay1 H1c5a y 1 H1c5az1 H1c5a z 1 H1c5ax2 H1c5a x 2 H1c5ay2 H1c5a y 2 H1c5az2 H1c5a z 2 H1c5ax3 H1c5a x 3 H1c5ay3 H1c5a y 3 H1c5az3 H1c5a z 3 H1c5ax4 H1c5a x 4 H1c5ay4 H1c5a y 4 H1c5az4 H1c5a z 4 H1c6ax1 H1c6a x 1 H1c6ay1 H1c6a y 1 H1c6az1 H1c6a z 1 H1c6ax2 H1c6a x 2 H1c6ay2 H1c6a y 2 H1c6az2 H1c6a z 2 H1c6ax3 H1c6a x 3 H1c6ay3 H1c6a y 3 H1c6az3 H1c6a z 3 H1c6ax4 H1c6a x 4 H1c6ay4 H1c6a y 4 H1c6az4 H1c6a z 4 C1bx1 C1b x 1 C1by1 C1b y 1 C1bz1 C1b z 1 C1bx2 C1b x 2 C1by2 C1b y 2 C1bz2 C1b z 2 C1bx3 C1b x 3 C1by3 C1b y 3 C1bz3 C1b z 3 C2bx1 C2b x 1 C2by1 C2b y 1 C2bz1 C2b z 1 C2bx2 C2b x 2 C2by2 C2b y 2 C2bz2 C2b z 2 C2bx3 C2b x 3 C2by3 C2b y 3 C2bz3 C2b z 3 C3bx1 C3b x 1 C3by1 C3b y 1 C3bz1 C3b z 1 C3bx2 C3b x 2 C3by2 C3b y 2 C3bz2 C3b z 2 C3bx3 C3b x 3 C3by3 C3b y 3 C3bz3 C3b z 3 C4bx1 C4b x 1 C4by1 C4b y 1 C4bz1 C4b z 1 C4bx2 C4b x 2 C4by2 C4b y 2 C4bz2 C4b z 2 C4bx3 C4b x 3 C4by3 C4b y 3 C4bz3 C4b z 3 C5bx1 C5b x 1 C5by1 C5b y 1 C5bz1 C5b z 1 C5bx2 C5b x 2 C5by2 C5b y 2 C5bz2 C5b z 2 C5bx3 C5b x 3 C5by3 C5b y 3 C5bz3 C5b z 3 C6bx1 C6b x 1 C6by1 C6b y 1 C6bz1 C6b z 1 C6bx2 C6b x 2 C6by2 C6b y 2 C6bz2 C6b z 2 C6bx3 C6b x 3 C6by3 C6b y 3 C6bz3 C6b z 3 H1c3bx1 H1c3b x 1 H1c3by1 H1c3b y 1 H1c3bz1 H1c3b z 1 H1c3bx2 H1c3b x 2 H1c3by2 H1c3b y 2 H1c3bz2 H1c3b z 2 H1c3bx3 H1c3b x 3 H1c3by3 H1c3b y 3 H1c3bz3 H1c3b z 3 H1c4bx1 H1c4b x 1 H1c4by1 H1c4b y 1 H1c4bz1 H1c4b z 1 H1c4bx2 H1c4b x 2 H1c4by2 H1c4b y 2 H1c4bz2 H1c4b z 2 H1c4bx3 H1c4b x 3 H1c4by3 H1c4b y 3 H1c4bz3 H1c4b z 3 H1c5bx1 H1c5b x 1 H1c5by1 H1c5b y 1 H1c5bz1 H1c5b z 1 H1c5bx2 H1c5b x 2 H1c5by2 H1c5b y 2 H1c5bz2 H1c5b z 2 H1c5bx3 H1c5b x 3 H1c5by3 H1c5b y 3 H1c5bz3 H1c5b z 3 H1c6bx1 H1c6b x 1 H1c6by1 H1c6b y 1 H1c6bz1 H1c6b z 1 H1c6bx2 H1c6b x 2 H1c6by2 H1c6b y 2 H1c6bz2 H1c6b z 2 H1c6bx3 H1c6b x 3 H1c6by3 H1c6b y 3 H1c6bz3 H1c6b z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin S1ax1 -0.002841(9) 0.000665(9) S1ay1 0.02199(3) -0.00789(3) S1az1 -0.001096(6) -0.000378(6) S1ax2 0.007074(9) 0.004552(9) S1ay2 0.00079(3) 0.02839(3) S1az2 -0.000017(6) -0.001856(6) S1ax3 -0.004001(9) 0.016863(9) S1ay3 -0.01459(3) 0.00401(3) S1az3 -0.000729(6) 0.002933(6) S1ax4 0 -0.001455(7) S1ay4 0 -0.01002(2) S1az4 0 -0.000489(5) O1ax1 0.00074(3) -0.00189(3) O1ay1 0.02267(8) 0.00912(9) O1az1 0.00357(2) -0.00074(2) O1ax2 -0.00774(3) 0.00565(3) O1ay2 -0.03381(8) -0.00198(8) O1az2 0.00154(2) 0.00042(2) O1ax3 -0.00769(3) -0.01538(3) O1ay3 0.01087(8) -0.01427(8) O1az3 -0.00210(2) -0.00277(2) O1ax4 0 0.00278(2) O1ay4 0 0.01249(7) O1az4 0 0.000275(15) O2ax1 -0.00415(3) 0.00213(3) O2ay1 0.00707(8) -0.02048(8) O2az1 -0.004490(19) 0.000992(19) O2ax2 0.00093(3) -0.00745(3) O2ay2 0.03307(8) 0.00119(8) O2az2 -0.001655(19) 0.001978(19) O2ax3 0.01331(3) -0.01171(3) O2ay3 0.01383(8) 0.00977(8) O2az3 0.001985(19) -0.000838(19) O2ax4 0 0.00054(2) O2ay4 0 0.01149(6) O2az4 0 0.000984(14) O3ax1 -0.00264(3) 0.01650(3) O3ay1 0.03643(8) -0.00768(8) O3az1 -0.001485(18) 0.007454(19) O3ax2 0.01135(3) 0.00015(3) O3ay2 0.01641(8) 0.00163(9) O3az2 0.000405(19) -0.002561(18) O3ax3 0.00222(3) 0.01605(3) O3ay3 -0.00332(9) 0.02020(8) O3az3 0.000560(18) 0.002139(18) O3ax4 0 0.000666(19) O3ay4 0 -0.00376(6) O3az4 0 0.000400(13) N1ax1 -0.00285(3) 0.00936(3) N1ay1 0.03119(10) -0.00984(9) N1az1 -0.00139(2) 0.00109(2) N1ax2 0.00967(3) 0.00160(3) N1ay2 0.01228(9) 0.02098(10) N1az2 -0.00042(2) -0.00181(2) N1ax3 0.00083(3) 0.01668(3) N1ay3 -0.00953(9) 0.01121(9) N1az3 0.00003(2) 0.00283(2) N1ax4 0 -0.00037(2) N1ay4 0 -0.00757(7) N1az4 0 -0.000379(15) C7ax1 -0.00333(3) 0.01047(4) C7ay1 0.02820(10) -0.00575(10) C7az1 -0.00149(2) 0.00563(3) C7ax2 0.00983(4) 0.00262(4) C7ay2 0.01257(10) 0.01127(10) C7az2 0.00069(3) -0.00241(2) C7ax3 -0.00155(4) 0.01647(4) C7ay3 -0.00821(10) 0.01292(10) C7az3 0.00000(2) 0.00240(2) C7ax4 0 -0.00032(3) C7ay4 0 -0.00492(8) C7az4 0 0.000121(18) S1bx1 0.000651(9) 0.023583(15) S1by1 -0.03699(3) -0.01112(4) S1bz1 0.002751(7) 0.002210(11) S1bx2 -0.011982(14) 0.003763(11) S1by2 0.02117(4) -0.05706(3) S1bz2 -0.006855(10) 0.004352(8) S1bx3 -0.007121(12) 0.006060(12) S1by3 0.02037(4) 0.00775(4) S1bz3 0.000665(9) -0.001129(9) O1bx1 0.02658(5) 0.00958(3) O1by1 -0.04714(13) 0.03580(10) O1bz1 0.00555(3) 0.00227(3) O1bx2 0.01592(3) 0.01687(4) O1by2 -0.08007(10) -0.03237(13) O1bz2 0.00362(3) 0.00885(3) O1bx3 0.01080(3) 0.00196(5) O1by3 -0.00687(8) -0.02366(14) O1bz3 -0.00187(2) -0.00108(4) O2bx1 -0.02880(3) 0.01243(4) O2by1 -0.02745(10) -0.04520(13) O2bz1 -0.00324(3) 0.00554(3) O2bx2 0.00755(4) -0.00872(4) O2by2 0.07876(10) 0.02737(12) O2bz2 -0.00758(3) -0.00837(3) O2bx3 0.00117(5) -0.00936(3) O2by3 -0.01999(14) 0.01217(8) O2bz3 0.00234(4) 0.00050(2) O3bx1 0.00589(3) 0.02235(4) O3by1 0.05039(10) -0.00955(13) O3bz1 0.00403(2) -0.01665(3) O3bx2 -0.01151(4) 0.01054(4) O3by2 -0.00118(11) 0.01814(12) O3bz2 0.00040(3) -0.00272(3) O3bx3 -0.00464(4) 0.00703(3) O3by3 0.00993(13) 0.00978(9) O3bz3 0.00261(3) -0.00025(2) N1bx1 0.00549(4) 0.02852(5) N1by1 -0.00110(11) -0.01440(15) N1bz1 0.00365(2) -0.00495(4) N1bx2 -0.01336(4) 0.01174(4) N1by2 0.00360(13) -0.02990(13) N1bz2 -0.00344(3) 0.00286(3) N1bx3 -0.00563(5) 0.00712(4) N1by3 0.02369(15) 0.00337(10) N1bz3 0.00111(3) -0.00088(2) C7bx1 0.00358(4) 0.02049(6) C7by1 0.02043(11) -0.00785(17) C7bz1 0.00448(3) -0.01006(4) C7bx2 -0.01114(5) 0.00640(5) C7by2 0.00112(15) -0.00515(13) C7bz2 -0.00167(4) 0.00015(3) C7bx3 -0.00539(5) 0.00673(4) C7by3 0.01333(15) 0.00653(12) C7bz3 0.00164(4) -0.00043(3) O28wx1 -0.02839(3) 0.00921(3) O28wy1 0.00757(9) 0.00339(8) O28wz1 0.00776(2) 0.00107(2) O28wx2 -0.00747(3) 0.00215(3) O28wy2 0.00532(8) -0.02729(9) O28wz2 -0.00436(2) 0.00028(2) O28wx3 0.00015(3) -0.01075(3) O28wy3 0.00805(8) -0.02401(9) O28wz3 -0.00797(2) -0.00317(2) O28wx4 0 -0.00336(6) O28wy4 0 -0.01326(18) O28wz4 0 -0.01179(4) O28w'x1 -0.02839(3) 0.00921(3) O28w'y1 0.00757(9) 0.00339(8) O28w'z1 0.00776(2) 0.00107(2) O28w'x2 -0.00747(3) 0.00215(3) O28w'y2 0.00532(8) -0.02729(9) O28w'z2 -0.00436(2) 0.00028(2) O28w'x3 0.00015(3) -0.01075(3) O28w'y3 0.00805(8) -0.02401(9) O28w'z3 -0.00797(2) -0.00317(2) O28w'x4 0 -0.00336(6) O28w'y4 0 -0.01326(18) O28w'z4 0 -0.01179(4) O18wx1 0.02208(3) 0.02325(3) O18wy1 -0.03251(9) 0.00075(8) O18wz1 -0.00894(2) 0.004996(19) O18wx2 0.00455(3) 0.00204(3) O18wy2 -0.00892(8) 0.00218(8) O18wz2 -0.00342(2) 0.00100(2) O18wx3 -0.00073(3) -0.02360(3) O18wy3 -0.00915(8) 0.01499(8) O18wz3 -0.00141(2) -0.003777(19) O18wx4 0.00235(2) 0 O18wy4 -0.00203(6) 0 O18wz4 0.001581(14) 0 O18w'x1 0.02208(3) 0.02325(3) O18w'y1 -0.03251(9) 0.00075(8) O18w'z1 -0.00894(2) 0.004996(19) O18w'x2 0.00455(3) 0.00204(3) O18w'y2 -0.00892(8) 0.00218(8) O18w'z2 -0.00342(2) 0.00100(2) O18w'x3 -0.00073(3) -0.02360(3) O18w'y3 -0.00915(8) 0.01499(8) O18w'z3 -0.00141(2) -0.003777(19) O18w'x4 0.00235(2) 0 O18w'y4 -0.00203(6) 0 O18w'z4 0.001581(14) 0 O18w''x1 0 -0.0620(11) O18w''y1 0 0.041(3) O18w''z1 0 -0.0041(9) O24wx1 -0.00048(3) 0.00225(4) O24wy1 -0.00090(9) -0.01471(9) O24wz1 0.00046(2) 0.00807(2) O24wx2 0.00672(3) 0.00432(3) O24wy2 0.00789(9) -0.01529(9) O24wz2 0.00332(2) 0.00079(2) O24wx3 -0.00551(3) 0.01374(3) O24wy3 0.02079(9) 0.00749(9) O24wz3 0.00159(2) 0.00248(2) O24wx4 0 -0.00262(3) O24wy4 0 0.02913(8) O24wz4 0 -0.000604(18) O24w'x1 -0.00048(3) 0.00225(4) O24w'y1 -0.00090(9) -0.01471(9) O24w'z1 0.00046(2) 0.00807(2) O24w'x2 0.00672(3) 0.00432(3) O24w'y2 0.00789(9) -0.01529(9) O24w'z2 0.00332(2) 0.00079(2) O24w'x3 -0.00551(3) 0.01374(3) O24w'y3 0.02079(9) 0.00749(9) O24w'z3 0.00159(2) 0.00248(2) O24w'x4 0 -0.00262(3) O24w'y4 0 0.02913(8) O24w'z4 0 -0.000604(18) O23wx1 -0.00759(4) 0.03142(12) O23wy1 -0.08750(11) 0.0252(4) O23wz1 0.00137(3) 0.00158(9) O23wx2 -0.04391(9) -0.02859(4) O23wy2 -0.0326(3) -0.01537(13) O23wz2 0.01255(6) 0.00678(3) O23wx3 0 0.01039(6) O23wy3 0 -0.03423(18) O23wz3 0 0.00387(4) Na6x1 -0.00768(2) 0.03501(6) Na6y1 -0.06413(6) 0.04741(18) Na6z1 0.000221(15) 0.00293(5) Na6x2 -0.02032(5) -0.00990(3) Na6y2 -0.04155(14) -0.01359(7) Na6z2 0.00646(3) 0.003581(18) Na6x3 0 0.00472(3) Na6y3 0 -0.03614(9) Na6z3 0 0.00443(2) Na2x1 -0.01692(8) 0.01694(11) Na2y1 0.0908(2) 0.2616(3) Na2z1 0.00897(6) 0.00354(8) Na2x2 -0.02092(3) -0.00476(7) Na2y2 -0.08323(10) 0.0497(2) Na2z2 0.00143(2) 0.00137(5) C1ax1 -0.001891(19) -0.00239(2) C1ay1 0.01317(8) -0.00365(8) C1az1 -0.001959(13) 0.005095(14) C1ax2 0.005364(19) 0.00711(2) C1ay2 -0.00288(8) 0.01573(8) C1az2 0.001835(13) -0.001899(14) C1ax3 -0.01117(2) 0.013444(19) C1ay3 -0.01015(8) 0.00051(7) C1az3 -0.001620(13) 0.002054(13) C1ax4 0.001693(12) -0.000737(5) C1ay4 0.00490(5) -0.00213(2) C1az4 -0.000057(8) 0.000025(4) C2ax1 -0.002970(19) 0.00344(2) C2ay1 0.01434(7) -0.00089(7) C2az1 -0.002259(13) 0.007885(14) C2ax2 0.007275(19) 0.00638(2) C2ay2 0.00662(7) 0.01012(7) C2az2 0.002258(13) -0.002109(13) C2ax3 -0.00900(2) 0.014176(19) C2ay3 -0.00885(7) 0.00570(7) C2az3 -0.001105(13) 0.001968(13) C2ax4 0.000990(11) -0.000619(7) C2ay4 0.00267(5) -0.00167(3) C2az4 -0.000306(8) 0.000191(5) C3ax1 -0.00290(2) 0.00265(2) C3ay1 0.00689(8) 0.00291(8) C3az1 -0.003984(12) 0.011952(13) C3ax2 0.00546(2) 0.00803(2) C3ay2 0.01069(8) 0.00390(8) C3az2 0.003825(12) -0.001519(13) C3ax3 -0.01305(2) 0.01067(2) C3ay3 -0.00623(8) 0.00643(8) C3az3 -0.001230(13) 0.001391(12) C3ax4 0.001327(14) -0.000204(2) C3ay4 0.00007(5) -0.000011(8) C3az4 -0.000840(9) 0.0001289(13) C4ax1 -0.000341(19) -0.00376(2) C4ay1 -0.00188(7) 0.00152(7) C4az1 -0.005996(13) 0.012845(14) C4ax2 0.001136(19) 0.00904(2) C4ay2 0.00685(7) 0.00263(7) C4az2 0.004657(13) -0.000177(13) C4ax3 -0.01717(2) 0.004076(19) C4ay3 -0.00433(7) 0.00431(7) C4az3 -0.001637(13) 0.000799(13) C4ax4 0.002037(12) 0.000889(5) C4ay4 -0.00069(5) -0.00030(2) C4az4 -0.000947(8) -0.000413(4) C5ax1 0.002364(19) -0.00907(2) C5ay1 -0.00231(8) -0.00207(8) C5az1 -0.005241(13) 0.010116(14) C5ax2 -0.000904(19) 0.00861(2) C5ay2 -0.00355(8) 0.00360(8) C5az2 0.004129(13) -0.000065(14) C5ax3 -0.01825(2) 0.00196(2) C5ay3 -0.00252(8) 0.00018(7) C5az3 -0.002092(13) 0.000572(13) C5ax4 0.002461(11) 0.001546(7) C5ay4 0.00123(5) 0.00077(3) C5az4 -0.000621(8) -0.000390(5) C6ax1 0.00097(2) -0.00881(2) C6ay1 0.00522(8) -0.00361(8) C6az1 -0.002898(12) 0.006295(13) C6ax2 0.00130(2) 0.00836(2) C6ay2 -0.01011(8) 0.01067(8) C6az2 0.002854(12) -0.001181(13) C6ax3 -0.01662(2) 0.00761(2) C6ay3 -0.00540(8) -0.00354(8) C6az3 -0.002263(13) 0.001240(12) C6ax4 0.002698(15) 0.000404(2) C6ay4 0.00452(5) 0.000676(8) C6az4 -0.000235(9) -0.0000352(13) H1c3ax1 -0.00382(3) 0.00666(3) H1c3ay1 0.00769(11) 0.00506(11) H1c3az1 -0.004162(15) 0.013916(16) H1c3ax2 0.00686(3) 0.00767(3) H1c3ay2 0.01720(11) 0.00025(11) H1c3az2 0.004144(15) -0.001707(16) H1c3ax3 -0.01171(3) 0.01145(3) H1c3ay3 -0.00556(11) 0.00983(11) H1c3az3 -0.000892(16) 0.001354(15) H1c3ax4 0.000844(19) -0.000220(5) H1c3ay4 -0.00141(8) 0.00037(2) H1c3az4 -0.001024(10) 0.000266(3) H1c4ax1 0.00034(2) -0.00415(3) H1c4ay1 -0.00751(11) 0.00180(11) H1c4az1 -0.008188(17) 0.015183(18) H1c4ax2 -0.00055(2) 0.00918(3) H1c4ay2 0.01236(11) 0.00068(11) H1c4az2 0.005361(17) 0.000903(18) H1c4ax3 -0.01772(3) 0.00008(2) H1c4ay3 -0.00442(11) 0.00693(11) H1c4az3 -0.001478(18) 0.000511(17) H1c4ax4 0.001802(13) 0.001527(11) H1c4ay4 -0.00220(6) -0.00187(5) H1c4az4 -0.001048(9) -0.000888(8) H1c5ax1 0.00576(2) -0.01256(3) H1c5ay1 -0.00765(11) -0.00461(11) H1c5az1 -0.006652(17) 0.010669(18) H1c5ax2 -0.00378(2) 0.00780(3) H1c5ay2 -0.00476(11) -0.00034(11) H1c5az2 0.004413(17) 0.001003(18) H1c5ax3 -0.01851(3) -0.00386(2) H1c5ay3 -0.00024(11) 0.00127(11) H1c5az3 -0.002134(17) -0.000019(17) H1c5ax4 0.002030(10) 0.002862(14) H1c5ay4 0.00047(5) 0.00067(7) H1c5az4 -0.000503(7) -0.000709(10) H1c6ax1 0.00265(3) -0.01254(3) H1c6ay1 0.00493(11) -0.00587(11) H1c6az1 -0.002332(15) 0.004411(16) H1c6ax2 -0.00008(3) 0.00823(3) H1c6ay2 -0.01754(11) 0.01162(11) H1c6az2 0.002516(15) -0.001145(16) H1c6ax3 -0.01765(3) 0.00636(3) H1c6ay3 -0.00421(11) -0.00675(11) H1c6az3 -0.002610(16) 0.001104(15) H1c6ax4 0.003097(19) 0.000783(5) H1c6ay4 0.00592(8) 0.00150(2) H1c6az4 -0.000026(10) -0.000007(3) C1bx1 0.00044(2) 0.00966(4) C1by1 -0.01745(8) -0.00809(13) C1bz1 0.003946(12) -0.00045(2) C1bx2 -0.00540(4) -0.00348(2) C1by2 0.01806(13) -0.02430(8) C1bz2 -0.00612(2) 0.001559(13) C1bx3 -0.00799(2) 0.00337(4) C1by3 0.00879(8) 0.00477(12) C1bz3 0.001145(13) -0.00084(2) C2bx1 0.00144(2) 0.01047(4) C2by1 0.00541(8) -0.00141(13) C2bz1 0.005674(13) -0.00738(2) C2bx2 -0.00642(4) -0.00206(2) C2by2 0.00327(12) -0.00659(8) C2bz2 -0.00268(2) 0.000009(13) C2bx3 -0.00734(3) 0.00470(3) C2by3 0.00712(9) 0.00410(12) C2bz3 0.001311(14) -0.000215(19) C3bx1 0.002505(16) 0.00204(3) C3by1 0.01895(8) 0.00861(13) C3bz1 0.007867(16) -0.01068(3) C3bx2 -0.00077(3) -0.005959(16) C3by2 -0.01032(13) 0.00901(8) C3bz2 -0.00059(3) -0.001352(16) C3bx3 -0.008250(17) 0.00328(3) C3by3 0.00113(8) -0.00162(13) C3bz3 0.001244(16) 0.00040(3) C4bx1 0.00545(2) -0.00665(4) C4by1 0.00721(8) 0.01128(13) C4bz1 0.008040(12) -0.00664(2) C4bx2 0.00789(4) -0.00712(2) C4by2 -0.01081(12) 0.00296(8) C4bz2 -0.00198(2) -0.001225(13) C4bx3 -0.00911(2) 0.00004(4) C4by3 0.00389(8) -0.00877(12) C4bz3 0.001100(13) 0.000247(19) C5bx1 0.00572(2) -0.00725(4) C5by1 -0.01395(8) -0.00113(13) C5bz1 0.004602(13) -0.00031(2) C5bx2 0.00966(4) -0.00632(2) C5by2 0.01030(12) -0.00710(8) C5bz2 -0.00577(2) -0.001575(13) C5bx3 -0.00896(3) -0.00151(3) C5by3 0.00762(9) -0.00650(12) C5bz3 0.001525(14) -0.000300(19) C6bx1 0.001773(16) 0.00051(3) C6by1 -0.02628(8) -0.01090(13) C6bz1 0.002570(16) 0.00295(3) C6bx2 0.00251(3) -0.006770(16) C6by2 0.02688(13) -0.01989(8) C6bz2 -0.00818(3) -0.000076(16) C6bx3 -0.008799(17) 0.00028(3) C6by3 0.00674(8) 0.00037(13) C6bz3 0.001513(16) -0.00092(3) H1c3bx1 0.002845(17) 0.00252(3) H1c3by1 0.03526(12) 0.01264(19) H1c3bz1 0.00890(2) -0.01558(4) H1c3bx2 -0.00175(3) -0.005416(17) H1c3by2 -0.01920(19) 0.02254(12) H1c3bz2 0.00169(3) -0.00262(2) H1c3bx3 -0.007830(18) 0.00424(3) H1c3by3 -0.00084(12) -0.00137(18) H1c3bz3 0.00142(2) 0.00084(3) H1c4bx1 0.00877(3) -0.01178(5) H1c4by1 0.01362(12) 0.02023(19) H1c4bz1 0.010079(15) -0.00836(2) H1c4bx2 0.01294(5) -0.00597(3) H1c4by2 -0.02477(18) 0.00580(12) H1c4bz2 -0.00031(2) -0.001370(16) H1c4bx3 -0.00926(4) -0.00132(5) H1c4by3 0.00683(14) -0.01388(17) H1c4bz3 0.000895(17) 0.00054(2) H1c5bx1 0.00991(3) -0.01241(5) H1c5by1 -0.02023(12) -0.00378(19) H1c5bz1 0.003384(16) 0.00172(2) H1c5bx2 0.01554(4) -0.00318(4) H1c5by2 0.01286(17) -0.00556(14) H1c5bz2 -0.00646(2) -0.003091(18) H1c5bx3 -0.00848(4) -0.00389(4) H1c5by3 0.01338(16) -0.00769(15) H1c5bz3 0.00188(2) -0.00011(2) H1c6bx1 0.001596(17) 0.00002(3) H1c6by1 -0.04045(12) -0.0200(2) H1c6bz1 0.00004(2) 0.00723(4) H1c6bx2 0.00364(3) -0.006756(17) H1c6by2 0.04244(19) -0.02539(12) H1c6bz2 -0.01087(4) -0.00050(2) H1c6bx3 -0.008747(18) -0.00073(3) H1c6by3 0.00830(12) 0.00197(19) H1c6bz3 0.00185(2) -0.00129(3) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id S1aU111 S1a U11 1 S1aU221 S1a U22 1 S1aU331 S1a U33 1 S1aU121 S1a U12 1 S1aU131 S1a U13 1 S1aU231 S1a U23 1 S1aU112 S1a U11 2 S1aU222 S1a U22 2 S1aU332 S1a U33 2 S1aU122 S1a U12 2 S1aU132 S1a U13 2 S1aU232 S1a U23 2 S1aU113 S1a U11 3 S1aU223 S1a U22 3 S1aU333 S1a U33 3 S1aU123 S1a U12 3 S1aU133 S1a U13 3 S1aU233 S1a U23 3 S1aU114 S1a U11 4 S1aU224 S1a U22 4 S1aU334 S1a U33 4 S1aU124 S1a U12 4 S1aU134 S1a U13 4 S1aU234 S1a U23 4 O1aU111 O1a U11 1 O1aU221 O1a U22 1 O1aU331 O1a U33 1 O1aU121 O1a U12 1 O1aU131 O1a U13 1 O1aU231 O1a U23 1 O1aU112 O1a U11 2 O1aU222 O1a U22 2 O1aU332 O1a U33 2 O1aU122 O1a U12 2 O1aU132 O1a U13 2 O1aU232 O1a U23 2 O1aU113 O1a U11 3 O1aU223 O1a U22 3 O1aU333 O1a U33 3 O1aU123 O1a U12 3 O1aU133 O1a U13 3 O1aU233 O1a U23 3 O1aU114 O1a U11 4 O1aU224 O1a U22 4 O1aU334 O1a U33 4 O1aU124 O1a U12 4 O1aU134 O1a U13 4 O1aU234 O1a U23 4 O2aU111 O2a U11 1 O2aU221 O2a U22 1 O2aU331 O2a U33 1 O2aU121 O2a U12 1 O2aU131 O2a U13 1 O2aU231 O2a U23 1 O2aU112 O2a U11 2 O2aU222 O2a U22 2 O2aU332 O2a U33 2 O2aU122 O2a U12 2 O2aU132 O2a U13 2 O2aU232 O2a U23 2 O2aU113 O2a U11 3 O2aU223 O2a U22 3 O2aU333 O2a U33 3 O2aU123 O2a U12 3 O2aU133 O2a U13 3 O2aU233 O2a U23 3 O2aU114 O2a U11 4 O2aU224 O2a U22 4 O2aU334 O2a U33 4 O2aU124 O2a U12 4 O2aU134 O2a U13 4 O2aU234 O2a U23 4 O3aU111 O3a U11 1 O3aU221 O3a U22 1 O3aU331 O3a U33 1 O3aU121 O3a U12 1 O3aU131 O3a U13 1 O3aU231 O3a U23 1 O3aU112 O3a U11 2 O3aU222 O3a U22 2 O3aU332 O3a U33 2 O3aU122 O3a U12 2 O3aU132 O3a U13 2 O3aU232 O3a U23 2 O3aU113 O3a U11 3 O3aU223 O3a U22 3 O3aU333 O3a U33 3 O3aU123 O3a U12 3 O3aU133 O3a U13 3 O3aU233 O3a U23 3 O3aU114 O3a U11 4 O3aU224 O3a U22 4 O3aU334 O3a U33 4 O3aU124 O3a U12 4 O3aU134 O3a U13 4 O3aU234 O3a U23 4 N1aU111 N1a U11 1 N1aU221 N1a U22 1 N1aU331 N1a U33 1 N1aU121 N1a U12 1 N1aU131 N1a U13 1 N1aU231 N1a U23 1 N1aU112 N1a U11 2 N1aU222 N1a U22 2 N1aU332 N1a U33 2 N1aU122 N1a U12 2 N1aU132 N1a U13 2 N1aU232 N1a U23 2 N1aU113 N1a U11 3 N1aU223 N1a U22 3 N1aU333 N1a U33 3 N1aU123 N1a U12 3 N1aU133 N1a U13 3 N1aU233 N1a U23 3 N1aU114 N1a U11 4 N1aU224 N1a U22 4 N1aU334 N1a U33 4 N1aU124 N1a U12 4 N1aU134 N1a U13 4 N1aU234 N1a U23 4 C7aU111 C7a U11 1 C7aU221 C7a U22 1 C7aU331 C7a U33 1 C7aU121 C7a U12 1 C7aU131 C7a U13 1 C7aU231 C7a U23 1 C7aU112 C7a U11 2 C7aU222 C7a U22 2 C7aU332 C7a U33 2 C7aU122 C7a U12 2 C7aU132 C7a U13 2 C7aU232 C7a U23 2 C7aU113 C7a U11 3 C7aU223 C7a U22 3 C7aU333 C7a U33 3 C7aU123 C7a U12 3 C7aU133 C7a U13 3 C7aU233 C7a U23 3 C7aU114 C7a U11 4 C7aU224 C7a U22 4 C7aU334 C7a U33 4 C7aU124 C7a U12 4 C7aU134 C7a U13 4 C7aU234 C7a U23 4 S1bU111 S1b U11 1 S1bU221 S1b U22 1 S1bU331 S1b U33 1 S1bU121 S1b U12 1 S1bU131 S1b U13 1 S1bU231 S1b U23 1 S1bU112 S1b U11 2 S1bU222 S1b U22 2 S1bU332 S1b U33 2 S1bU122 S1b U12 2 S1bU132 S1b U13 2 S1bU232 S1b U23 2 S1bU113 S1b U11 3 S1bU223 S1b U22 3 S1bU333 S1b U33 3 S1bU123 S1b U12 3 S1bU133 S1b U13 3 S1bU233 S1b U23 3 O1bU111 O1b U11 1 O1bU221 O1b U22 1 O1bU331 O1b U33 1 O1bU121 O1b U12 1 O1bU131 O1b U13 1 O1bU231 O1b U23 1 O1bU112 O1b U11 2 O1bU222 O1b U22 2 O1bU332 O1b U33 2 O1bU122 O1b U12 2 O1bU132 O1b U13 2 O1bU232 O1b U23 2 O1bU113 O1b U11 3 O1bU223 O1b U22 3 O1bU333 O1b U33 3 O1bU123 O1b U12 3 O1bU133 O1b U13 3 O1bU233 O1b U23 3 O2bU111 O2b U11 1 O2bU221 O2b U22 1 O2bU331 O2b U33 1 O2bU121 O2b U12 1 O2bU131 O2b U13 1 O2bU231 O2b U23 1 O2bU112 O2b U11 2 O2bU222 O2b U22 2 O2bU332 O2b U33 2 O2bU122 O2b U12 2 O2bU132 O2b U13 2 O2bU232 O2b U23 2 O2bU113 O2b U11 3 O2bU223 O2b U22 3 O2bU333 O2b U33 3 O2bU123 O2b U12 3 O2bU133 O2b U13 3 O2bU233 O2b U23 3 O3bU111 O3b U11 1 O3bU221 O3b U22 1 O3bU331 O3b U33 1 O3bU121 O3b U12 1 O3bU131 O3b U13 1 O3bU231 O3b U23 1 O3bU112 O3b U11 2 O3bU222 O3b U22 2 O3bU332 O3b U33 2 O3bU122 O3b U12 2 O3bU132 O3b U13 2 O3bU232 O3b U23 2 O3bU113 O3b U11 3 O3bU223 O3b U22 3 O3bU333 O3b U33 3 O3bU123 O3b U12 3 O3bU133 O3b U13 3 O3bU233 O3b U23 3 N1bU111 N1b U11 1 N1bU221 N1b U22 1 N1bU331 N1b U33 1 N1bU121 N1b U12 1 N1bU131 N1b U13 1 N1bU231 N1b U23 1 N1bU112 N1b U11 2 N1bU222 N1b U22 2 N1bU332 N1b U33 2 N1bU122 N1b U12 2 N1bU132 N1b U13 2 N1bU232 N1b U23 2 N1bU113 N1b U11 3 N1bU223 N1b U22 3 N1bU333 N1b U33 3 N1bU123 N1b U12 3 N1bU133 N1b U13 3 N1bU233 N1b U23 3 C7bU111 C7b U11 1 C7bU221 C7b U22 1 C7bU331 C7b U33 1 C7bU121 C7b U12 1 C7bU131 C7b U13 1 C7bU231 C7b U23 1 C7bU112 C7b U11 2 C7bU222 C7b U22 2 C7bU332 C7b U33 2 C7bU122 C7b U12 2 C7bU132 C7b U13 2 C7bU232 C7b U23 2 C7bU113 C7b U11 3 C7bU223 C7b U22 3 C7bU333 C7b U33 3 C7bU123 C7b U12 3 C7bU133 C7b U13 3 C7bU233 C7b U23 3 O28wU111 O28w U11 1 O28wU221 O28w U22 1 O28wU331 O28w U33 1 O28wU121 O28w U12 1 O28wU131 O28w U13 1 O28wU231 O28w U23 1 O28wU112 O28w U11 2 O28wU222 O28w U22 2 O28wU332 O28w U33 2 O28wU122 O28w U12 2 O28wU132 O28w U13 2 O28wU232 O28w U23 2 O28wU113 O28w U11 3 O28wU223 O28w U22 3 O28wU333 O28w U33 3 O28wU123 O28w U12 3 O28wU133 O28w U13 3 O28wU233 O28w U23 3 O18wU111 O18w U11 1 O18wU221 O18w U22 1 O18wU331 O18w U33 1 O18wU121 O18w U12 1 O18wU131 O18w U13 1 O18wU231 O18w U23 1 O18wU112 O18w U11 2 O18wU222 O18w U22 2 O18wU332 O18w U33 2 O18wU122 O18w U12 2 O18wU132 O18w U13 2 O18wU232 O18w U23 2 O18wU113 O18w U11 3 O18wU223 O18w U22 3 O18wU333 O18w U33 3 O18wU123 O18w U12 3 O18wU133 O18w U13 3 O18wU233 O18w U23 3 O24wU111 O24w U11 1 O24wU221 O24w U22 1 O24wU331 O24w U33 1 O24wU121 O24w U12 1 O24wU131 O24w U13 1 O24wU231 O24w U23 1 O24wU112 O24w U11 2 O24wU222 O24w U22 2 O24wU332 O24w U33 2 O24wU122 O24w U12 2 O24wU132 O24w U13 2 O24wU232 O24w U23 2 O24wU113 O24w U11 3 O24wU223 O24w U22 3 O24wU333 O24w U33 3 O24wU123 O24w U12 3 O24wU133 O24w U13 3 O24wU233 O24w U23 3 O23wU111 O23w U11 1 O23wU221 O23w U22 1 O23wU331 O23w U33 1 O23wU121 O23w U12 1 O23wU131 O23w U13 1 O23wU231 O23w U23 1 O23wU112 O23w U11 2 O23wU222 O23w U22 2 O23wU332 O23w U33 2 O23wU122 O23w U12 2 O23wU132 O23w U13 2 O23wU232 O23w U23 2 O23wU113 O23w U11 3 O23wU223 O23w U22 3 O23wU333 O23w U33 3 O23wU123 O23w U12 3 O23wU133 O23w U13 3 O23wU233 O23w U23 3 Na6U111 Na6 U11 1 Na6U221 Na6 U22 1 Na6U331 Na6 U33 1 Na6U121 Na6 U12 1 Na6U131 Na6 U13 1 Na6U231 Na6 U23 1 Na6U112 Na6 U11 2 Na6U222 Na6 U22 2 Na6U332 Na6 U33 2 Na6U122 Na6 U12 2 Na6U132 Na6 U13 2 Na6U232 Na6 U23 2 Na6U113 Na6 U11 3 Na6U223 Na6 U22 3 Na6U333 Na6 U33 3 Na6U123 Na6 U12 3 Na6U133 Na6 U13 3 Na6U233 Na6 U23 3 Na2U111 Na2 U11 1 Na2U221 Na2 U22 1 Na2U331 Na2 U33 1 Na2U121 Na2 U12 1 Na2U131 Na2 U13 1 Na2U231 Na2 U23 1 Na2U112 Na2 U11 2 Na2U222 Na2 U22 2 Na2U332 Na2 U33 2 Na2U122 Na2 U12 2 Na2U132 Na2 U13 2 Na2U232 Na2 U23 2 C1aU111 C1a U11 1 C1aU221 C1a U22 1 C1aU331 C1a U33 1 C1aU121 C1a U12 1 C1aU131 C1a U13 1 C1aU231 C1a U23 1 C1aU112 C1a U11 2 C1aU222 C1a U22 2 C1aU332 C1a U33 2 C1aU122 C1a U12 2 C1aU132 C1a U13 2 C1aU232 C1a U23 2 C1aU113 C1a U11 3 C1aU223 C1a U22 3 C1aU333 C1a U33 3 C1aU123 C1a U12 3 C1aU133 C1a U13 3 C1aU233 C1a U23 3 C2aU111 C2a U11 1 C2aU221 C2a U22 1 C2aU331 C2a U33 1 C2aU121 C2a U12 1 C2aU131 C2a U13 1 C2aU231 C2a U23 1 C2aU112 C2a U11 2 C2aU222 C2a U22 2 C2aU332 C2a U33 2 C2aU122 C2a U12 2 C2aU132 C2a U13 2 C2aU232 C2a U23 2 C2aU113 C2a U11 3 C2aU223 C2a U22 3 C2aU333 C2a U33 3 C2aU123 C2a U12 3 C2aU133 C2a U13 3 C2aU233 C2a U23 3 C3aU111 C3a U11 1 C3aU221 C3a U22 1 C3aU331 C3a U33 1 C3aU121 C3a U12 1 C3aU131 C3a U13 1 C3aU231 C3a U23 1 C3aU112 C3a U11 2 C3aU222 C3a U22 2 C3aU332 C3a U33 2 C3aU122 C3a U12 2 C3aU132 C3a U13 2 C3aU232 C3a U23 2 C3aU113 C3a U11 3 C3aU223 C3a U22 3 C3aU333 C3a U33 3 C3aU123 C3a U12 3 C3aU133 C3a U13 3 C3aU233 C3a U23 3 C4aU111 C4a U11 1 C4aU221 C4a U22 1 C4aU331 C4a U33 1 C4aU121 C4a U12 1 C4aU131 C4a U13 1 C4aU231 C4a U23 1 C4aU112 C4a U11 2 C4aU222 C4a U22 2 C4aU332 C4a U33 2 C4aU122 C4a U12 2 C4aU132 C4a U13 2 C4aU232 C4a U23 2 C4aU113 C4a U11 3 C4aU223 C4a U22 3 C4aU333 C4a U33 3 C4aU123 C4a U12 3 C4aU133 C4a U13 3 C4aU233 C4a U23 3 C5aU111 C5a U11 1 C5aU221 C5a U22 1 C5aU331 C5a U33 1 C5aU121 C5a U12 1 C5aU131 C5a U13 1 C5aU231 C5a U23 1 C5aU112 C5a U11 2 C5aU222 C5a U22 2 C5aU332 C5a U33 2 C5aU122 C5a U12 2 C5aU132 C5a U13 2 C5aU232 C5a U23 2 C5aU113 C5a U11 3 C5aU223 C5a U22 3 C5aU333 C5a U33 3 C5aU123 C5a U12 3 C5aU133 C5a U13 3 C5aU233 C5a U23 3 C6aU111 C6a U11 1 C6aU221 C6a U22 1 C6aU331 C6a U33 1 C6aU121 C6a U12 1 C6aU131 C6a U13 1 C6aU231 C6a U23 1 C6aU112 C6a U11 2 C6aU222 C6a U22 2 C6aU332 C6a U33 2 C6aU122 C6a U12 2 C6aU132 C6a U13 2 C6aU232 C6a U23 2 C6aU113 C6a U11 3 C6aU223 C6a U22 3 C6aU333 C6a U33 3 C6aU123 C6a U12 3 C6aU133 C6a U13 3 C6aU233 C6a U23 3 H1c3aU111 H1c3a U11 1 H1c3aU221 H1c3a U22 1 H1c3aU331 H1c3a U33 1 H1c3aU121 H1c3a U12 1 H1c3aU131 H1c3a U13 1 H1c3aU231 H1c3a U23 1 H1c3aU112 H1c3a U11 2 H1c3aU222 H1c3a U22 2 H1c3aU332 H1c3a U33 2 H1c3aU122 H1c3a U12 2 H1c3aU132 H1c3a U13 2 H1c3aU232 H1c3a U23 2 H1c3aU113 H1c3a U11 3 H1c3aU223 H1c3a U22 3 H1c3aU333 H1c3a U33 3 H1c3aU123 H1c3a U12 3 H1c3aU133 H1c3a U13 3 H1c3aU233 H1c3a U23 3 H1c4aU111 H1c4a U11 1 H1c4aU221 H1c4a U22 1 H1c4aU331 H1c4a U33 1 H1c4aU121 H1c4a U12 1 H1c4aU131 H1c4a U13 1 H1c4aU231 H1c4a U23 1 H1c4aU112 H1c4a U11 2 H1c4aU222 H1c4a U22 2 H1c4aU332 H1c4a U33 2 H1c4aU122 H1c4a U12 2 H1c4aU132 H1c4a U13 2 H1c4aU232 H1c4a U23 2 H1c4aU113 H1c4a U11 3 H1c4aU223 H1c4a U22 3 H1c4aU333 H1c4a U33 3 H1c4aU123 H1c4a U12 3 H1c4aU133 H1c4a U13 3 H1c4aU233 H1c4a U23 3 H1c5aU111 H1c5a U11 1 H1c5aU221 H1c5a U22 1 H1c5aU331 H1c5a U33 1 H1c5aU121 H1c5a U12 1 H1c5aU131 H1c5a U13 1 H1c5aU231 H1c5a U23 1 H1c5aU112 H1c5a U11 2 H1c5aU222 H1c5a U22 2 H1c5aU332 H1c5a U33 2 H1c5aU122 H1c5a U12 2 H1c5aU132 H1c5a U13 2 H1c5aU232 H1c5a U23 2 H1c5aU113 H1c5a U11 3 H1c5aU223 H1c5a U22 3 H1c5aU333 H1c5a U33 3 H1c5aU123 H1c5a U12 3 H1c5aU133 H1c5a U13 3 H1c5aU233 H1c5a U23 3 H1c6aU111 H1c6a U11 1 H1c6aU221 H1c6a U22 1 H1c6aU331 H1c6a U33 1 H1c6aU121 H1c6a U12 1 H1c6aU131 H1c6a U13 1 H1c6aU231 H1c6a U23 1 H1c6aU112 H1c6a U11 2 H1c6aU222 H1c6a U22 2 H1c6aU332 H1c6a U33 2 H1c6aU122 H1c6a U12 2 H1c6aU132 H1c6a U13 2 H1c6aU232 H1c6a U23 2 H1c6aU113 H1c6a U11 3 H1c6aU223 H1c6a U22 3 H1c6aU333 H1c6a U33 3 H1c6aU123 H1c6a U12 3 H1c6aU133 H1c6a U13 3 H1c6aU233 H1c6a U23 3 C1bU111 C1b U11 1 C1bU221 C1b U22 1 C1bU331 C1b U33 1 C1bU121 C1b U12 1 C1bU131 C1b U13 1 C1bU231 C1b U23 1 C1bU112 C1b U11 2 C1bU222 C1b U22 2 C1bU332 C1b U33 2 C1bU122 C1b U12 2 C1bU132 C1b U13 2 C1bU232 C1b U23 2 C1bU113 C1b U11 3 C1bU223 C1b U22 3 C1bU333 C1b U33 3 C1bU123 C1b U12 3 C1bU133 C1b U13 3 C1bU233 C1b U23 3 C2bU111 C2b U11 1 C2bU221 C2b U22 1 C2bU331 C2b U33 1 C2bU121 C2b U12 1 C2bU131 C2b U13 1 C2bU231 C2b U23 1 C2bU112 C2b U11 2 C2bU222 C2b U22 2 C2bU332 C2b U33 2 C2bU122 C2b U12 2 C2bU132 C2b U13 2 C2bU232 C2b U23 2 C2bU113 C2b U11 3 C2bU223 C2b U22 3 C2bU333 C2b U33 3 C2bU123 C2b U12 3 C2bU133 C2b U13 3 C2bU233 C2b U23 3 C3bU111 C3b U11 1 C3bU221 C3b U22 1 C3bU331 C3b U33 1 C3bU121 C3b U12 1 C3bU131 C3b U13 1 C3bU231 C3b U23 1 C3bU112 C3b U11 2 C3bU222 C3b U22 2 C3bU332 C3b U33 2 C3bU122 C3b U12 2 C3bU132 C3b U13 2 C3bU232 C3b U23 2 C3bU113 C3b U11 3 C3bU223 C3b U22 3 C3bU333 C3b U33 3 C3bU123 C3b U12 3 C3bU133 C3b U13 3 C3bU233 C3b U23 3 C4bU111 C4b U11 1 C4bU221 C4b U22 1 C4bU331 C4b U33 1 C4bU121 C4b U12 1 C4bU131 C4b U13 1 C4bU231 C4b U23 1 C4bU112 C4b U11 2 C4bU222 C4b U22 2 C4bU332 C4b U33 2 C4bU122 C4b U12 2 C4bU132 C4b U13 2 C4bU232 C4b U23 2 C4bU113 C4b U11 3 C4bU223 C4b U22 3 C4bU333 C4b U33 3 C4bU123 C4b U12 3 C4bU133 C4b U13 3 C4bU233 C4b U23 3 C5bU111 C5b U11 1 C5bU221 C5b U22 1 C5bU331 C5b U33 1 C5bU121 C5b U12 1 C5bU131 C5b U13 1 C5bU231 C5b U23 1 C5bU112 C5b U11 2 C5bU222 C5b U22 2 C5bU332 C5b U33 2 C5bU122 C5b U12 2 C5bU132 C5b U13 2 C5bU232 C5b U23 2 C5bU113 C5b U11 3 C5bU223 C5b U22 3 C5bU333 C5b U33 3 C5bU123 C5b U12 3 C5bU133 C5b U13 3 C5bU233 C5b U23 3 C6bU111 C6b U11 1 C6bU221 C6b U22 1 C6bU331 C6b U33 1 C6bU121 C6b U12 1 C6bU131 C6b U13 1 C6bU231 C6b U23 1 C6bU112 C6b U11 2 C6bU222 C6b U22 2 C6bU332 C6b U33 2 C6bU122 C6b U12 2 C6bU132 C6b U13 2 C6bU232 C6b U23 2 C6bU113 C6b U11 3 C6bU223 C6b U22 3 C6bU333 C6b U33 3 C6bU123 C6b U12 3 C6bU133 C6b U13 3 C6bU233 C6b U23 3 H1c3bU111 H1c3b U11 1 H1c3bU221 H1c3b U22 1 H1c3bU331 H1c3b U33 1 H1c3bU121 H1c3b U12 1 H1c3bU131 H1c3b U13 1 H1c3bU231 H1c3b U23 1 H1c3bU112 H1c3b U11 2 H1c3bU222 H1c3b U22 2 H1c3bU332 H1c3b U33 2 H1c3bU122 H1c3b U12 2 H1c3bU132 H1c3b U13 2 H1c3bU232 H1c3b U23 2 H1c3bU113 H1c3b U11 3 H1c3bU223 H1c3b U22 3 H1c3bU333 H1c3b U33 3 H1c3bU123 H1c3b U12 3 H1c3bU133 H1c3b U13 3 H1c3bU233 H1c3b U23 3 H1c4bU111 H1c4b U11 1 H1c4bU221 H1c4b U22 1 H1c4bU331 H1c4b U33 1 H1c4bU121 H1c4b U12 1 H1c4bU131 H1c4b U13 1 H1c4bU231 H1c4b U23 1 H1c4bU112 H1c4b U11 2 H1c4bU222 H1c4b U22 2 H1c4bU332 H1c4b U33 2 H1c4bU122 H1c4b U12 2 H1c4bU132 H1c4b U13 2 H1c4bU232 H1c4b U23 2 H1c4bU113 H1c4b U11 3 H1c4bU223 H1c4b U22 3 H1c4bU333 H1c4b U33 3 H1c4bU123 H1c4b U12 3 H1c4bU133 H1c4b U13 3 H1c4bU233 H1c4b U23 3 H1c5bU111 H1c5b U11 1 H1c5bU221 H1c5b U22 1 H1c5bU331 H1c5b U33 1 H1c5bU121 H1c5b U12 1 H1c5bU131 H1c5b U13 1 H1c5bU231 H1c5b U23 1 H1c5bU112 H1c5b U11 2 H1c5bU222 H1c5b U22 2 H1c5bU332 H1c5b U33 2 H1c5bU122 H1c5b U12 2 H1c5bU132 H1c5b U13 2 H1c5bU232 H1c5b U23 2 H1c5bU113 H1c5b U11 3 H1c5bU223 H1c5b U22 3 H1c5bU333 H1c5b U33 3 H1c5bU123 H1c5b U12 3 H1c5bU133 H1c5b U13 3 H1c5bU233 H1c5b U23 3 H1c6bU111 H1c6b U11 1 H1c6bU221 H1c6b U22 1 H1c6bU331 H1c6b U33 1 H1c6bU121 H1c6b U12 1 H1c6bU131 H1c6b U13 1 H1c6bU231 H1c6b U23 1 H1c6bU112 H1c6b U11 2 H1c6bU222 H1c6b U22 2 H1c6bU332 H1c6b U33 2 H1c6bU122 H1c6b U12 2 H1c6bU132 H1c6b U13 2 H1c6bU232 H1c6b U23 2 H1c6bU113 H1c6b U11 3 H1c6bU223 H1c6b U22 3 H1c6bU333 H1c6b U33 3 H1c6bU123 H1c6b U12 3 H1c6bU133 H1c6b U13 3 H1c6bU233 H1c6b U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin S1aU111 -0.00057(6) 0.00022(7) S1aU221 0.00126(8) 0.00184(8) S1aU331 -0.00026(7) 0.00013(7) S1aU121 0.00040(5) 0.00038(6) S1aU131 -0.00049(5) 0.00088(5) S1aU231 -0.00005(6) -0.00026(6) S1aU112 -0.00069(6) -0.00098(7) S1aU222 -0.00009(8) 0.00197(8) S1aU332 -0.00067(7) -0.00078(7) S1aU122 -0.00021(6) -0.00044(6) S1aU132 -0.00008(5) -0.00090(5) S1aU232 0.00017(6) -0.00101(6) S1aU113 -0.00020(7) -0.00005(6) S1aU223 -0.00099(8) -0.00003(8) S1aU333 0.00092(7) -0.00076(7) S1aU123 0.00053(6) 0.00041(6) S1aU133 0.00105(5) -0.00023(5) S1aU233 0.00077(6) 0.00029(6) S1aU114 0 0.00043(5) S1aU224 0 0.00061(6) S1aU334 0 0.00059(6) S1aU124 0 -0.00005(4) S1aU134 0 0.00063(4) S1aU234 0 -0.00008(5) O1aU111 -0.0001(2) 0.0001(2) O1aU221 -0.0003(3) 0.0029(3) O1aU331 -0.0007(3) 0.0002(3) O1aU121 -0.00014(19) 0.0015(2) O1aU131 -0.00002(19) 0.00015(19) O1aU231 0.0002(2) -0.0005(2) O1aU112 -0.0003(2) -0.0019(2) O1aU222 -0.0032(3) 0.0003(3) O1aU332 0.0012(3) -0.0006(3) O1aU122 -0.0013(2) -0.0007(2) O1aU132 0.00157(20) 0.00032(19) O1aU232 0.0011(2) 0.0001(2) O1aU113 0.0000(2) 0.0001(2) O1aU223 0.0014(3) -0.0019(3) O1aU333 -0.0002(3) 0.0015(3) O1aU123 0.0002(2) -0.0006(2) O1aU133 -0.0016(2) 0.00139(19) O1aU233 -0.0011(2) 0.0010(2) O1aU114 0 -0.00019(18) O1aU224 0 -0.0012(2) O1aU334 0 -0.0006(2) O1aU124 0 -0.00035(16) O1aU134 0 -0.00082(15) O1aU234 0 -0.00006(17) O2aU111 0.0000(2) 0.0005(2) O2aU221 0.0027(3) 0.0007(3) O2aU331 0.0000(3) 0.0005(3) O2aU121 -0.0011(2) 0.0002(2) O2aU131 0.00013(19) 0.0015(2) O2aU231 -0.0014(2) 0.0000(2) O2aU112 -0.0006(2) 0.0005(2) O2aU222 0.0036(3) 0.0005(3) O2aU332 -0.0007(3) 0.0004(3) O2aU122 -0.0024(2) 0.0003(2) O2aU132 -0.0002(2) 0.00016(19) O2aU232 -0.0022(2) 0.0003(2) O2aU113 0.0003(2) 0.0013(2) O2aU223 0.0020(3) 0.0021(3) O2aU333 -0.0018(3) -0.0002(3) O2aU123 -0.0013(2) -0.0020(2) O2aU133 -0.00086(20) -0.0002(2) O2aU233 -0.0005(2) -0.0007(2) O2aU114 0 -0.00131(18) O2aU224 0 -0.0002(2) O2aU334 0 -0.00099(19) O2aU124 0 0.00073(15) O2aU134 0 -0.00088(15) O2aU234 0 0.00050(16) O3aU111 0.0014(2) 0.0005(2) O3aU221 0.0012(3) 0.0063(3) O3aU331 0.0005(2) 0.0008(2) O3aU121 0.00175(20) -0.0009(2) O3aU131 0.00053(18) 0.00153(19) O3aU231 0.0011(2) -0.0004(2) O3aU112 -0.0025(2) 0.0019(2) O3aU222 -0.0014(3) 0.0003(3) O3aU332 -0.0007(2) 0.0002(2) O3aU122 0.0003(2) -0.0011(2) O3aU132 -0.00049(18) 0.00065(18) O3aU232 0.0000(2) -0.0012(2) O3aU113 -0.0011(2) 0.0006(2) O3aU223 -0.0010(3) -0.0007(3) O3aU333 0.0001(2) -0.0004(2) O3aU123 0.0004(2) -0.00042(19) O3aU133 0.00028(18) -0.00011(18) O3aU233 -0.0002(2) -0.0001(2) O3aU114 0 0.00015(16) O3aU224 0 -0.0010(2) O3aU334 0 0.00053(17) O3aU124 0 -0.00041(14) O3aU134 0 0.00033(13) O3aU234 0 -0.00055(14) N1aU111 0.0001(2) 0.0004(2) N1aU221 0.0010(3) 0.0010(3) N1aU331 -0.0002(3) 0.0001(3) N1aU121 0.0019(2) 0.0005(2) N1aU131 -0.00034(19) 0.00022(19) N1aU231 0.0005(2) -0.0001(2) N1aU112 -0.0013(2) 0.0009(2) N1aU222 0.0002(3) 0.0010(3) N1aU332 -0.0001(3) -0.0007(3) N1aU122 0.0003(2) -0.0001(2) N1aU132 0.00012(19) -0.00055(19) N1aU232 0.0000(2) -0.0010(2) N1aU113 -0.0006(2) -0.0001(2) N1aU223 -0.0004(3) -0.0009(3) N1aU333 0.0004(3) -0.0009(3) N1aU123 0.0007(2) 0.0005(2) N1aU133 0.00057(19) -0.00080(19) N1aU233 0.0005(2) 0.0005(2) N1aU114 0 0.00009(16) N1aU224 0 0.0005(2) N1aU334 0 0.00051(18) N1aU124 0 -0.00006(15) N1aU134 0 0.00037(13) N1aU234 0 -0.00059(16) C7aU111 0.0009(3) 0.0002(3) C7aU221 0.0003(3) 0.0014(3) C7aU331 -0.0001(3) 0.0004(3) C7aU121 0.0015(2) 0.0003(2) C7aU131 0.0002(2) 0.0008(2) C7aU231 0.0005(2) 0.0003(2) C7aU112 -0.0013(3) 0.0006(3) C7aU222 0.0004(3) 0.0001(3) C7aU332 -0.0003(3) -0.0005(3) C7aU122 0.0003(2) -0.0007(2) C7aU132 -0.0002(2) 0.0001(2) C7aU232 -0.0003(2) -0.0005(2) C7aU113 -0.0010(3) 0.0003(3) C7aU223 -0.0003(3) -0.0009(3) C7aU333 0.0006(3) -0.0011(3) C7aU123 0.0005(2) 0.0003(2) C7aU133 0.0002(2) -0.0003(2) C7aU233 -0.0001(2) -0.0001(2) C7aU114 0 0.00018(19) C7aU224 0 -0.0004(2) C7aU334 0 0.0002(2) C7aU124 0 0.00016(16) C7aU134 0 0.00036(16) C7aU234 0 -0.00047(17) S1bU111 0.00018(7) 0.00243(11) S1bU221 0.00027(8) 0.00243(13) S1bU331 0.00053(8) 0.00342(13) S1bU121 -0.00141(6) 0.00109(9) S1bU131 0.00012(6) 0.00398(9) S1bU231 -0.00143(6) 0.00039(10) S1bU112 -0.00188(10) 0.00202(8) S1bU222 -0.00168(12) 0.00090(9) S1bU332 -0.00310(12) 0.00136(9) S1bU122 -0.00113(8) -0.00004(7) S1bU132 -0.00163(8) 0.00123(7) S1bU232 -0.00115(9) -0.00065(7) S1bU113 -0.00166(9) -0.00175(9) S1bU223 -0.00035(11) -0.00105(10) S1bU333 0.00020(10) -0.00143(10) S1bU123 0.00024(7) -0.00196(7) S1bU133 -0.00148(8) -0.00138(8) S1bU233 0.00072(8) -0.00107(8) O1bU111 0.0044(4) -0.0009(3) O1bU221 0.0008(4) 0.0024(3) O1bU331 0.0057(5) 0.0047(4) O1bU121 -0.0003(3) 0.0026(2) O1bU131 0.0071(3) 0.0049(3) O1bU231 -0.0020(3) 0.0022(3) O1bU112 0.0032(3) 0.0016(3) O1bU222 0.0006(3) 0.0005(4) O1bU332 0.0011(4) 0.0058(5) O1bU122 -0.0008(2) 0.0019(3) O1bU132 0.0023(3) 0.0027(3) O1bU232 -0.0009(3) 0.0021(3) O1bU113 0.0010(2) 0.0007(4) O1bU223 -0.0005(3) 0.0016(4) O1bU333 -0.0031(3) 0.0017(5) O1bU123 -0.00174(19) 0.0010(3) O1bU133 0.0006(2) 0.0024(3) O1bU233 -0.0026(2) 0.0010(4) O2bU111 -0.0038(3) 0.0008(4) O2bU221 -0.0007(3) 0.0028(4) O2bU331 -0.0007(3) 0.0016(5) O2bU121 -0.0013(2) -0.0013(3) O2bU131 -0.0044(2) 0.0035(3) O2bU231 -0.0012(3) -0.0014(3) O2bU112 -0.0064(3) -0.0046(3) O2bU222 -0.0033(3) -0.0023(4) O2bU332 -0.0045(4) -0.0028(4) O2bU122 -0.0021(3) -0.0017(3) O2bU132 -0.0047(3) -0.0030(3) O2bU232 0.0002(3) -0.0006(3) O2bU113 0.0091(4) 0.0023(2) O2bU223 0.0018(5) 0.0006(3) O2bU333 0.0015(5) 0.0009(3) O2bU123 0.0031(3) 0.00286(19) O2bU133 0.0053(4) 0.0001(2) O2bU233 0.0008(4) 0.0013(2) O3bU111 -0.0005(2) 0.0016(3) O3bU221 0.0003(3) 0.0064(4) O3bU331 0.0025(3) 0.0045(4) O3bU121 -0.0009(2) 0.0026(3) O3bU131 0.0002(2) 0.0006(3) O3bU231 -0.0021(2) -0.0009(3) O3bU112 -0.0006(3) 0.0004(3) O3bU222 -0.0019(4) 0.0025(4) O3bU332 -0.0010(4) 0.0041(4) O3bU122 -0.0011(3) -0.0019(3) O3bU132 -0.0010(2) -0.0011(3) O3bU232 -0.0004(3) 0.0006(3) O3bU113 -0.0017(3) -0.0003(2) O3bU223 -0.0017(4) -0.0012(3) O3bU333 -0.0025(4) -0.0014(3) O3bU123 0.0011(3) 0.0000(2) O3bU133 0.0012(3) -0.0002(2) O3bU233 -0.0013(3) -0.0021(2) N1bU111 0.0009(3) 0.0036(4) N1bU221 0.0003(3) 0.0025(5) N1bU331 0.0014(3) 0.0031(4) N1bU121 -0.0004(2) 0.0022(3) N1bU131 0.0000(2) 0.0020(3) N1bU231 -0.0008(2) 0.0008(4) N1bU112 -0.0011(3) 0.0030(3) N1bU222 -0.0025(4) 0.0017(4) N1bU332 -0.0021(4) 0.0023(4) N1bU122 -0.0011(3) -0.0008(3) N1bU132 -0.0010(3) -0.0005(3) N1bU232 -0.0010(3) -0.0004(3) N1bU113 -0.0028(4) -0.0009(3) N1bU223 -0.0014(5) -0.0015(3) N1bU333 -0.0008(4) -0.0011(3) N1bU123 0.0011(3) -0.0010(2) N1bU133 0.0000(3) -0.0008(2) N1bU233 0.0001(4) -0.0010(2) C7bU111 -0.0005(3) 0.0013(4) C7bU221 -0.0003(3) 0.0026(5) C7bU331 0.0023(3) 0.0029(5) C7bU121 0.0001(2) 0.0013(4) C7bU131 0.0003(2) 0.0010(4) C7bU231 -0.0009(3) -0.0003(4) C7bU112 -0.0010(4) 0.0011(3) C7bU222 -0.0015(4) 0.0007(4) C7bU332 -0.0016(4) 0.0023(4) C7bU122 -0.0004(3) -0.0009(3) C7bU132 -0.0004(3) -0.0009(3) C7bU232 -0.0003(3) 0.0001(3) C7bU113 -0.0016(4) -0.0009(3) C7bU223 -0.0004(4) -0.0006(4) C7bU333 -0.0015(5) -0.0016(4) C7bU123 0.0004(3) -0.0003(3) C7bU133 0.0008(3) -0.0002(3) C7bU233 0.0000(4) -0.0011(3) O28wU111 0.0048(3) 0.0004(3) O28wU221 0.0027(4) -0.0007(4) O28wU331 0.0085(4) -0.0020(4) O28wU121 0.0009(3) 0.0027(3) O28wU131 -0.0008(3) 0.0020(3) O28wU231 0.0006(3) -0.0004(3) O28wU112 -0.0003(2) -0.0022(4) O28wU222 -0.0005(3) -0.0002(4) O28wU332 0.0014(3) -0.0082(4) O28wU122 0.0001(2) 0.0017(3) O28wU132 -0.0005(2) -0.0002(3) O28wU232 0.0001(2) -0.0007(3) O28wU113 -0.0005(3) -0.0021(4) O28wU223 -0.0008(3) 0.0002(4) O28wU333 0.0005(3) -0.0079(4) O28wU123 0.0002(2) -0.0002(3) O28wU133 0.0003(2) -0.0027(3) O28wU233 0.0000(2) -0.0002(3) O18wU111 0.0089(19) -0.0036(9) O18wU221 0.001(2) 0.0009(11) O18wU331 0.001(2) -0.0006(11) O18wU121 -0.0026(16) 0.0016(8) O18wU131 0.0025(16) -0.0027(8) O18wU231 0.0004(18) -0.0011(9) O18wU112 0.0029(10) -0.0032(13) O18wU222 0.0000(12) 0.0000(15) O18wU332 0.0002(12) -0.0008(15) O18wU122 -0.0012(9) 0.0026(11) O18wU132 0.0005(9) -0.0022(11) O18wU232 0.0010(10) -0.0009(12) O18wU113 0 -0.0013(9) O18wU223 0 0.0001(11) O18wU333 0 -0.0017(11) O18wU123 0 0.0018(8) O18wU133 0 -0.0015(8) O18wU233 0 -0.0003(9) O24wU111 -0.0013(3) -0.0059(5) O24wU221 0.0009(3) 0.0003(5) O24wU331 -0.0012(3) 0.0054(6) O24wU121 0.0013(2) -0.0031(4) O24wU131 0.0003(2) -0.0015(4) O24wU231 0.0014(2) 0.0032(4) O24wU112 -0.0002(5) -0.0038(3) O24wU222 0.0012(5) -0.0006(4) O24wU332 -0.0054(5) -0.0028(3) O24wU122 0.0017(4) 0.0004(3) O24wU132 0.0039(4) 0.0015(3) O24wU232 -0.0029(4) -0.0007(3) O24wU113 0.0012(4) 0.0028(4) O24wU223 0.0006(4) 0.0010(4) O24wU333 0.0012(4) -0.0013(4) O24wU123 -0.0008(3) 0.0020(3) O24wU133 0.0002(3) 0.0002(3) O24wU233 0.0018(3) -0.0017(3) O23wU111 -0.0003(3) 0.0018(10) O23wU221 -0.0003(3) 0.0005(11) O23wU331 0.0004(3) -0.0008(11) O23wU121 -0.0011(2) -0.0003(8) O23wU131 -0.0001(2) 0.0010(8) O23wU231 0.0011(3) -0.0022(9) O23wU112 -0.0028(7) -0.0007(4) O23wU222 0.0001(9) -0.0002(4) O23wU332 0.0016(8) 0.0009(4) O23wU122 -0.0004(6) -0.0007(3) O23wU132 -0.0001(6) 0.0000(3) O23wU232 0.0014(7) 0.0006(3) O23wU113 0 -0.0004(5) O23wU223 0 0.0001(6) O23wU333 0 0.0021(6) O23wU123 0 0.0001(4) O23wU133 0 0.0002(4) O23wU233 0 0.0008(4) Na6U111 0.00003(16) 0.0026(5) Na6U221 -0.00159(19) 0.0053(6) Na6U331 0.0002(2) -0.0003(6) Na6U121 0.00027(14) 0.0030(4) Na6U131 -0.00054(14) -0.0003(4) Na6U231 -0.00065(15) -0.0020(5) Na6U112 -0.0012(4) 0.0000(2) Na6U222 -0.0024(4) -0.0008(2) Na6U332 0.0005(5) -0.0004(2) Na6U122 -0.0021(3) -0.00008(17) Na6U132 0.0006(3) -0.00072(17) Na6U232 0.0013(4) -0.00039(19) Na6U113 0 -0.0001(3) Na6U223 0 -0.0012(3) Na6U333 0 0.0010(3) Na6U123 0 -0.0009(2) Na6U133 0 0.0000(2) Na6U233 0 0.0004(2) Na2U111 0.0015(7) 0.0018(9) Na2U221 0.0082(8) 0.0088(11) Na2U331 0.0181(8) 0.0106(10) Na2U121 -0.0020(6) -0.0032(8) Na2U131 -0.0021(6) -0.0031(7) Na2U231 0.0115(6) 0.0072(8) Na2U112 0.0003(3) 0.0012(6) Na2U222 0.0000(3) 0.0025(7) Na2U332 0.0028(3) 0.0070(7) Na2U122 -0.0002(2) -0.0012(5) Na2U132 0.0000(2) -0.0013(5) Na2U232 0.0024(3) 0.0041(5) C1aU111 -0.001307 0.000637 C1aU221 0.000304 0.000399 C1aU331 0.00045 0.000149 C1aU121 0.000047 0.000473 C1aU131 -0.000148 0.000936 C1aU231 -0.000062 0.000375 C1aU112 -0.000827 -0.001781 C1aU222 0.000215 0.000061 C1aU332 -0.000136 -0.000528 C1aU122 0.000226 -0.000709 C1aU132 0.000124 -0.000474 C1aU232 0.000506 -0.000042 C1aU113 0.000712 0.000293 C1aU223 0.000336 -0.000413 C1aU333 0.000254 -0.000375 C1aU123 0.000417 -0.000098 C1aU133 0.001072 0.00006 C1aU233 0.00039 0.000302 C2aU111 -0.000141 0.000119 C2aU221 0.000194 0.000547 C2aU331 0.000545 -0.000017 C2aU121 0.000446 0.00015 C2aU131 0.000388 0.000648 C2aU231 0.00044 0.000415 C2aU112 -0.000919 -0.000668 C2aU222 0.000873 -0.000083 C2aU332 -0.000995 -0.000345 C2aU122 0.000019 -0.000354 C2aU132 -0.000472 -0.000022 C2aU232 -0.000047 -0.000513 C2aU113 -0.000261 -0.000087 C2aU223 0.000074 -0.000321 C2aU333 -0.000021 -0.000201 C2aU123 0.000235 -0.000055 C2aU133 0.000534 -0.000066 C2aU233 0.00018 -0.0001 C3aU111 -0.000098 0.000162 C3aU221 0.000281 -0.000126 C3aU331 0.001234 -0.000292 C3aU121 -0.000261 0.000128 C3aU131 0.001248 0.000367 C3aU231 0.000116 0.000523 C3aU112 -0.00077 -0.001017 C3aU222 0.001234 0.000815 C3aU332 -0.002004 -0.000823 C3aU122 0.000132 0.000136 C3aU132 -0.000436 0.000486 C3aU232 -0.00056 -0.000885 C3aU113 -0.000144 -0.000079 C3aU223 -0.00041 -0.000592 C3aU333 -0.000453 0.000356 C3aU123 0.000171 -0.000228 C3aU133 0.000008 -0.000077 C3aU233 0.000368 -0.000543 C4aU111 -0.001509 0.000525 C4aU221 0.002027 -0.000006 C4aU331 0.00163 -0.000111 C4aU121 -0.000635 -0.000084 C4aU131 0.001107 0.000692 C4aU231 -0.000261 0.000067 C4aU112 0.000054 -0.002334 C4aU222 0.001713 0.001474 C4aU332 -0.001885 -0.001767 C4aU122 0.000462 0.00029 C4aU132 -0.000277 0.000834 C4aU232 -0.000801 -0.000456 C4aU113 0.000568 0.000955 C4aU223 0.000091 -0.001228 C4aU333 -0.000839 0.000447 C4aU123 0.000104 -0.000344 C4aU133 0.000239 -0.00042 C4aU233 0.000674 -0.000804 C5aU111 -0.002499 0.000586 C5aU221 0.00238 0.000493 C5aU331 0.000945 0.000221 C5aU121 -0.001131 0.000145 C5aU131 0.000319 0.000919 C5aU231 0.000291 -0.000356 C5aU112 0.000992 -0.003229 C5aU222 0.001686 -0.000105 C5aU332 -0.001293 -0.001598 C5aU122 0.001009 -0.000132 C5aU132 0.000243 0.000756 C5aU232 -0.000449 0.000412 C5aU113 0.000776 0.002245 C5aU223 0.001143 -0.000757 C5aU333 -0.000317 0.000079 C5aU123 0.000126 0.000131 C5aU133 0.000751 -0.000123 C5aU233 0.000255 -0.0006 C6aU111 -0.002327 0.000738 C6aU221 0.0008 0.00013 C6aU331 0.000471 0.00028 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