#------------------------------------------------------------------------------ #$Date: 2021-05-14 04:36:24 +0300 (Fri, 14 May 2021) $ #$Revision: 265205 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242836.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7242836 loop_ _publ_author_name 'Peng, Shuang' 'Qi, Yan-Jie' 'Li, Xin-Hao' 'Sun, Cai' 'Li, Lingyun' 'Li, Xin-Xiong' 'Zheng, Shou-Tian' 'Zhang, Qichun' _publ_section_title ; Two isomeric zeolite-like metal-organic frameworks with mechanically responsive luminescence emission and gas adsorption property ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D1CE00464F _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'C17 H22 N3 Na O6 S, C3 H6 O2' _chemical_formula_sum 'C20 H28 N3 Na O8 S' _chemical_formula_weight 493.50 _chemical_name_common 'amoxicillin sodium solvate' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-09-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2021-02-03 deposited with the CCDC. 2021-05-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.9361(7) _cell_length_b 15.3223(10) _cell_length_c 15.6894(9) _cell_measurement_reflns_used 7723 _cell_measurement_temperature 113.15 _cell_measurement_theta_max 31.4520 _cell_measurement_theta_min 1.8920 _cell_volume 2388.6(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 113.15 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -115.00 65.00 0.25 8.00 -- -25.00 45.00 0.00 720 2 \w -115.00 65.00 0.25 8.00 -- -25.00 45.00 90.00 720 3 \w -115.00 65.00 0.25 8.00 -- -25.00 45.00 180.00 720 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0225017000 _diffrn_orient_matrix_UB_12 -0.0174270000 _diffrn_orient_matrix_UB_13 -0.0393922000 _diffrn_orient_matrix_UB_21 -0.0255247000 _diffrn_orient_matrix_UB_22 -0.0415367000 _diffrn_orient_matrix_UB_23 0.0116668000 _diffrn_orient_matrix_UB_31 -0.0627521000 _diffrn_orient_matrix_UB_32 0.0106982000 _diffrn_orient_matrix_UB_33 -0.0188625000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1167 _diffrn_reflns_av_unetI/netI 0.0902 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 28794 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.877 _diffrn_reflns_theta_min 1.858 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.203 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.33906 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.372 _exptl_crystal_description prism _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.510 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.069 _refine_ls_abs_structure_details ; Flack x determined using 1309 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.05(8) _refine_ls_extinction_coef 0.0032(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 308 _refine_ls_number_reflns 5682 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0898 _refine_ls_R_factor_gt 0.0659 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.3400P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1329 _refine_ls_wR_factor_ref 0.1516 _reflns_Friedel_coverage 0.776 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 4338 _reflns_number_total 5682 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL r20200913e_a.res in P2(1)2(1)2(1) r20200913e.res created by SHELXL-2018/3 at 18:15:54 on 15-Sep-2020 REM Old TITL r20200913e in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.117, Rweak 0.028, Alpha 0.001, Orientation as input REM Flack x = 0.049 ( 0.092 ) from Parsons' quotients REM Formula found by SHELXT: C21 N4 O6 Na S CELL 0.71073 9.9361 15.3223 15.6894 90 90 90 ZERR 4 0.0007 0.001 0.0009 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N Na O S UNIT 80 112 12 4 32 4 DFIX 0.85 0.01 O8 H8 L.S. 10 PLAN 2 SIZE 0.12 0.1 0.09 TEMP -160 CONF BOND $H list 4 htab fmap 2 acta MORE -1 SHEL 99 0.76 REM REM REM WGHT 0.050000 1.340000 EXTI 0.003244 FVAR 0.66698 S001 6 0.774500 0.283921 0.658326 11.00000 0.02577 0.02685 = 0.02831 -0.00163 -0.00847 0.00019 NA02 4 0.185505 0.464048 0.584927 11.00000 0.02973 0.02565 = 0.02423 -0.00382 -0.00298 0.00469 O003 5 0.409284 0.427193 0.506166 11.00000 0.03133 0.02414 = 0.01843 0.00548 -0.00134 0.00381 O004 5 0.552611 0.124688 0.503735 11.00000 0.02526 0.02471 = 0.02602 -0.00301 -0.00279 0.00293 O005 5 0.327790 0.347994 0.612739 11.00000 0.02620 0.03058 = 0.02862 0.00658 0.00585 0.00735 O006 5 0.736660 0.038004 0.792537 11.00000 0.03028 0.03585 = 0.01839 0.00453 0.00360 0.00553 O007 5 1.311403 0.269807 0.760173 11.00000 0.03520 0.03040 = 0.02710 0.00204 0.00190 -0.01229 AFIX 147 H007 2 1.335241 0.288864 0.712296 11.00000 -1.50000 AFIX 0 N008 3 0.540560 0.234036 0.608807 11.00000 0.01997 0.02201 = 0.01666 0.00031 -0.00167 -0.00091 O8 5 0.159923 0.588642 0.500613 11.00000 0.04751 0.03631 = 0.03828 0.01049 -0.00282 -0.00025 H8 2 0.234196 0.611745 0.486543 11.00000 -1.50000 N00A 3 0.945908 -0.075814 0.784284 11.00000 0.03066 0.02210 = 0.02441 0.00460 -0.00651 -0.00043 AFIX 23 H00A 2 1.033501 -0.084696 0.798832 11.00000 -1.20000 H00B 2 0.913209 -0.126629 0.762545 11.00000 -1.20000 AFIX 0 N00B 3 0.755757 0.074537 0.654083 11.00000 0.02809 0.02543 = 0.01246 0.00239 0.00045 0.00574 AFIX 43 H00C 2 0.801291 0.070571 0.606131 11.00000 -1.20000 AFIX 0 O00C 5 0.416481 0.655115 0.448769 11.00000 0.05581 0.05862 = 0.04853 0.00332 -0.00658 -0.00352 C00D 1 0.418321 0.367885 0.560281 11.00000 0.02264 0.02107 = 0.02237 -0.00362 -0.00458 -0.00046 C00E 1 0.568732 0.153482 0.574208 11.00000 0.01684 0.02222 = 0.02166 0.00176 0.00019 0.00200 C00F 1 0.552812 0.318227 0.565579 11.00000 0.02335 0.01872 = 0.01596 0.00112 0.00034 -0.00239 AFIX 13 H00F 2 0.587098 0.308132 0.506471 11.00000 -1.20000 AFIX 0 C00G 1 1.118842 0.092311 0.663485 11.00000 0.03118 0.03501 = 0.01935 0.00094 0.00128 -0.00684 AFIX 43 H00G 2 1.107698 0.065216 0.609482 11.00000 -1.20000 AFIX 0 C00H 1 1.227296 0.200894 0.749456 11.00000 0.02505 0.02711 = 0.02114 -0.00031 -0.00020 -0.00288 C00I 1 1.043836 0.062547 0.731810 11.00000 0.01833 0.02656 = 0.02218 0.00076 -0.00052 0.00035 C00J 1 0.631746 0.121689 0.658055 11.00000 0.02163 0.02318 = 0.02216 0.00438 0.00136 0.00221 AFIX 13 H00J 2 0.563983 0.088187 0.691972 11.00000 -1.20000 AFIX 0 C00K 1 0.800892 0.036264 0.726172 11.00000 0.02520 0.01850 = 0.01957 0.00283 0.00063 -0.00138 O9 5 0.634921 0.673805 0.480094 11.00000 0.06208 0.07676 = 0.05142 -0.00195 0.00246 -0.01095 C00M 1 1.064846 0.101873 0.811078 11.00000 0.03212 0.02888 = 0.02174 0.00106 0.00446 -0.00735 AFIX 43 H00M 2 1.016842 0.081598 0.859556 11.00000 -1.20000 AFIX 0 C00N 1 0.627765 0.219656 0.683182 11.00000 0.02320 0.02705 = 0.01703 -0.00061 -0.00098 0.00586 AFIX 13 H00N 2 0.585374 0.232457 0.739622 11.00000 -1.20000 AFIX 0 C00O 1 0.938603 -0.007176 0.718345 11.00000 0.02410 0.01913 = 0.01753 -0.00002 -0.00209 0.00176 AFIX 13 H00O 2 0.949000 -0.033635 0.660454 11.00000 -1.20000 AFIX 0 C00P 1 1.209395 0.160161 0.671308 11.00000 0.03343 0.03827 = 0.02195 0.00107 0.00337 -0.00819 AFIX 43 H00P 2 1.259506 0.178982 0.623127 11.00000 -1.20000 AFIX 0 C00Q 1 0.661397 0.370249 0.617009 11.00000 0.01946 0.02613 = 0.02220 -0.00289 -0.00380 -0.00360 C00R 1 1.155198 0.170226 0.819461 11.00000 0.04322 0.03402 = 0.02517 -0.00545 0.00196 -0.01142 AFIX 43 H00R 2 1.168144 0.196524 0.873679 11.00000 -1.20000 AFIX 0 C00S 1 0.741163 0.431272 0.559446 11.00000 0.03056 0.02624 = 0.03269 0.00039 -0.00059 -0.00615 AFIX 137 H00D 2 0.809064 0.462124 0.593277 11.00000 -1.50000 H00E 2 0.680031 0.473722 0.533291 11.00000 -1.50000 H00H 2 0.785737 0.397248 0.514717 11.00000 -1.50000 AFIX 0 C00T 1 0.601304 0.420839 0.691928 11.00000 0.03413 0.03427 = 0.02573 -0.00814 -0.00515 0.00530 AFIX 137 H00I 2 0.554321 0.380313 0.730005 11.00000 -1.50000 H00K 2 0.537554 0.464407 0.670451 11.00000 -1.50000 H00L 2 0.673529 0.450215 0.723335 11.00000 -1.50000 AFIX 0 C00U 1 0.057025 0.603512 0.439198 11.00000 0.06260 0.03921 = 0.04887 0.01174 -0.00596 0.00461 AFIX 137 H00Q 2 0.090645 0.588398 0.382362 11.00000 -1.50000 H00S 2 0.030897 0.665177 0.440242 11.00000 -1.50000 H00T 2 -0.021318 0.567200 0.452703 11.00000 -1.50000 AFIX 0 C00V 1 0.511557 0.658445 0.502142 11.00000 0.07066 0.02706 = 0.06263 -0.00220 0.02656 0.00288 C00W 1 0.492924 0.644552 0.594766 11.00000 0.06726 0.04498 = 0.03552 -0.00311 0.01099 -0.00547 AFIX 137 H00U 2 0.482775 0.701095 0.623245 11.00000 -1.50000 H00V 2 0.571558 0.614119 0.617967 11.00000 -1.50000 H00W 2 0.412103 0.609246 0.604404 11.00000 -1.50000 AFIX 0 C00X 1 0.658890 0.690545 0.390173 11.00000 0.07680 0.09570 = 0.02808 0.00416 0.01349 -0.02251 AFIX 137 H00X 2 0.671354 0.635020 0.360194 11.00000 -1.50000 H00Y 2 0.739944 0.726390 0.383751 11.00000 -1.50000 H 2 0.581531 0.721513 0.365949 11.00000 -1.50000 AFIX 0 HKLF 4 REM r20200913e_a.res in P2(1)2(1)2(1) REM wR2 = 0.1516, GooF = S = 1.056, Restrained GooF = 1.055 for all data REM R1 = 0.0659 for 4338 Fo > 4sig(Fo) and 0.0898 for all 5682 data REM 308 parameters refined using 1 restraints END WGHT 0.0486 1.4311 REM Instructions for potential hydrogen bonds EQIV $5 x+1, y, z HTAB O007 O005_$5 HTAB O8 O00C EQIV $6 -x+2, y-1/2, -z+3/2 HTAB N00A S001_$6 EQIV $2 x+1/2, -y+1/2, -z+1 HTAB N00B O003_$2 HTAB C00O O00C_$2 EQIV $4 -x+1, y+1/2, -z+3/2 HTAB C00W O006_$4 REM Highest difference peak 0.510, deepest hole -0.400, 1-sigma level 0.069 Q1 1 0.5874 0.6593 0.5431 11.00000 0.05 0.51 Q2 1 0.5268 0.6874 0.4443 11.00000 0.05 0.31 REM The information below was added by Olex2. REM REM R1 = 0.0659 for 4338 Fo > 4sig(Fo) and 0.0898 for all 36592 data REM 308 parameters refined using n/a restraints REM Highest difference peak 0.51, deepest hole -0.40 REM Mean Shift 0, Max Shift 0.008. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0898 REM R1_gt = 0.0659 REM wR_ref = 0.1516 REM GOOF = 1.056 REM Shift_max = 0.008 REM Shift_mean = 0 REM Reflections_all = 36592 REM Reflections_gt = 4338 REM Parameters = 308 REM Hole = -0.40 REM Peak = 0.51 REM Flack = 0.05(8) ; _cod_data_source_file d1ce00464f2.cif _cod_data_source_block r20200913e _cod_database_code 7242836 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C16H30N3O5SNa _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.982 _shelx_estimated_absorpt_t_min 0.976 _reflns_odcompleteness_completeness 95.85 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 32.90 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O8-H8 0.85 with sigma of 0.01 3.a Ternary CH refined with riding coordinates: C00F(H00F), C00J(H00J), C00N(H00N), C00O(H00O) 3.b Secondary CH2 refined with riding coordinates: N00A(H00A,H00B) 3.c Aromatic/amide H refined with riding coordinates: N00B(H00C), C00G(H00G), C00M(H00M), C00P(H00P), C00R(H00R) 3.d Idealised Me refined as rotating group: C00S(H00D,H00E,H00H), C00T(H00I,H00K,H00L), C00U(H00Q,H00S,H00T), C00W(H00U, H00V,H00W), C00X(H00X,H00Y,H) 3.e Idealised tetrahedral OH refined as rotating group: O007(H007) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.263 _oxdiff_exptl_absorpt_empirical_full_min 0.666 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 0.77450(13) 0.28392(9) 0.65833(9) 0.0270(3) Uani 1 1 d . . . . . Na02 Na 0.1855(2) 0.46405(13) 0.58493(12) 0.0265(5) Uani 1 1 d . . . . . O003 O 0.4093(3) 0.4272(2) 0.5062(2) 0.0246(8) Uani 1 1 d . . . . . O004 O 0.5526(3) 0.1247(2) 0.5037(2) 0.0253(8) Uani 1 1 d . . . . . O005 O 0.3278(3) 0.3480(2) 0.6127(2) 0.0285(9) Uani 1 1 d . . . . . O006 O 0.7367(4) 0.0380(2) 0.7925(2) 0.0282(8) Uani 1 1 d . . . . . O007 O 1.3114(4) 0.2698(2) 0.7602(2) 0.0309(9) Uani 1 1 d . . . . . H007 H 1.335241 0.288864 0.712296 0.046 Uiso 1 1 calc R U . . . N008 N 0.5406(4) 0.2340(3) 0.6088(2) 0.0195(9) Uani 1 1 d . . . . . O8 O 0.1599(4) 0.5886(3) 0.5006(3) 0.0407(10) Uani 1 1 d D . . . . H8 H 0.234(4) 0.612(4) 0.487(5) 0.061 Uiso 1 1 d D U . . . N00A N 0.9459(4) -0.0758(3) 0.7843(3) 0.0257(10) Uani 1 1 d . . . . . H00A H 1.033501 -0.084696 0.798832 0.031 Uiso 1 1 calc R U . . . H00B H 0.913209 -0.126629 0.762545 0.031 Uiso 1 1 calc R U . . . N00B N 0.7558(4) 0.0745(3) 0.6541(2) 0.0220(9) Uani 1 1 d . . . . . H00C H 0.801291 0.070571 0.606131 0.026 Uiso 1 1 calc R U . . . O00C O 0.4165(5) 0.6551(3) 0.4488(3) 0.0543(13) Uani 1 1 d . . . . . C00D C 0.4183(5) 0.3679(3) 0.5603(3) 0.0220(11) Uani 1 1 d . . . . . C00E C 0.5687(5) 0.1535(3) 0.5742(3) 0.0202(10) Uani 1 1 d . . . . . C00F C 0.5528(5) 0.3182(3) 0.5656(3) 0.0193(10) Uani 1 1 d . . . . . H00F H 0.587098 0.308132 0.506471 0.023 Uiso 1 1 calc R U . . . C00G C 1.1188(5) 0.0923(3) 0.6635(3) 0.0285(12) Uani 1 1 d . . . . . H00G H 1.107698 0.065216 0.609482 0.034 Uiso 1 1 calc R U . . . C00H C 1.2273(5) 0.2009(3) 0.7495(3) 0.0244(11) Uani 1 1 d . . . . . C00I C 1.0438(5) 0.0625(3) 0.7318(3) 0.0224(11) Uani 1 1 d . . . . . C00J C 0.6317(5) 0.1217(3) 0.6581(3) 0.0223(10) Uani 1 1 d . . . . . H00J H 0.563983 0.088187 0.691972 0.027 Uiso 1 1 calc R U . . . C00K C 0.8009(5) 0.0363(3) 0.7262(3) 0.0211(10) Uani 1 1 d . . . . . O9 O 0.6349(5) 0.6738(4) 0.4801(3) 0.0634(14) Uani 1 1 d . . . . . C00M C 1.0648(5) 0.1019(3) 0.8111(3) 0.0276(12) Uani 1 1 d . . . . . H00M H 1.016842 0.081598 0.859556 0.033 Uiso 1 1 calc R U . . . C00N C 0.6278(5) 0.2197(3) 0.6832(3) 0.0224(11) Uani 1 1 d . . . . . H00N H 0.585374 0.232457 0.739622 0.027 Uiso 1 1 calc R U . . . C00O C 0.9386(5) -0.0072(3) 0.7183(3) 0.0203(10) Uani 1 1 d . . . . . H00O H 0.949000 -0.033635 0.660454 0.024 Uiso 1 1 calc R U . . . C00P C 1.2094(6) 0.1602(4) 0.6713(3) 0.0312(13) Uani 1 1 d . . . . . H00P H 1.259506 0.178982 0.623127 0.037 Uiso 1 1 calc R U . . . C00Q C 0.6614(5) 0.3702(3) 0.6170(3) 0.0226(11) Uani 1 1 d . . . . . C00R C 1.1552(6) 0.1702(4) 0.8195(3) 0.0341(13) Uani 1 1 d . . . . . H00R H 1.168144 0.196524 0.873679 0.041 Uiso 1 1 calc R U . . . C00S C 0.7412(6) 0.4313(3) 0.5594(3) 0.0298(12) Uani 1 1 d . . . . . H00D H 0.809064 0.462124 0.593277 0.045 Uiso 1 1 calc R U . . . H00E H 0.680031 0.473722 0.533291 0.045 Uiso 1 1 calc R U . . . H00H H 0.785737 0.397248 0.514717 0.045 Uiso 1 1 calc R U . . . C00T C 0.6013(6) 0.4208(4) 0.6919(3) 0.0314(13) Uani 1 1 d . . . . . H00I H 0.554321 0.380313 0.730005 0.047 Uiso 1 1 calc R U . . . H00K H 0.537554 0.464407 0.670451 0.047 Uiso 1 1 calc R U . . . H00L H 0.673529 0.450215 0.723335 0.047 Uiso 1 1 calc R U . . . C00U C 0.0570(7) 0.6035(4) 0.4392(4) 0.0502(18) Uani 1 1 d . . . . . H00Q H 0.090645 0.588398 0.382362 0.075 Uiso 1 1 calc R U . . . H00S H 0.030897 0.665177 0.440242 0.075 Uiso 1 1 calc R U . . . H00T H -0.021318 0.567200 0.452703 0.075 Uiso 1 1 calc R U . . . C00V C 0.5116(8) 0.6584(4) 0.5021(5) 0.0535(19) Uani 1 1 d . . . . . C00W C 0.4929(8) 0.6446(4) 0.5948(4) 0.0493(18) Uani 1 1 d . . . . . H00U H 0.482775 0.701095 0.623245 0.074 Uiso 1 1 calc R U . . . H00V H 0.571558 0.614119 0.617967 0.074 Uiso 1 1 calc R U . . . H00W H 0.412103 0.609246 0.604404 0.074 Uiso 1 1 calc R U . . . C00X C 0.6589(8) 0.6905(6) 0.3902(4) 0.067(2) Uani 1 1 d . . . . . H00X H 0.671354 0.635020 0.360194 0.100 Uiso 1 1 calc R U . . . H00Y H 0.739944 0.726390 0.383751 0.100 Uiso 1 1 calc R U . . . H H 0.581531 0.721513 0.365949 0.100 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S001 0.0258(7) 0.0268(7) 0.0283(7) -0.0016(6) -0.0085(6) 0.0002(6) Na02 0.0297(11) 0.0256(11) 0.0242(11) -0.0038(9) -0.0030(9) 0.0047(9) O003 0.0313(19) 0.0241(18) 0.0184(17) 0.0055(15) -0.0013(15) 0.0038(16) O004 0.0253(19) 0.0247(19) 0.0260(19) -0.0030(15) -0.0028(16) 0.0029(15) O005 0.0262(19) 0.031(2) 0.029(2) 0.0066(16) 0.0059(16) 0.0073(16) O006 0.030(2) 0.036(2) 0.0184(18) 0.0045(16) 0.0036(16) 0.0055(17) O007 0.035(2) 0.030(2) 0.027(2) 0.0020(16) 0.0019(17) -0.0123(17) N008 0.020(2) 0.022(2) 0.017(2) 0.0003(16) -0.0017(16) -0.0009(17) O8 0.048(3) 0.036(2) 0.038(2) 0.010(2) -0.003(2) 0.000(2) N00A 0.031(2) 0.022(2) 0.024(2) 0.0046(18) -0.0065(19) -0.0004(19) N00B 0.028(2) 0.025(2) 0.0125(18) 0.0024(17) 0.0005(17) 0.0057(18) O00C 0.056(3) 0.059(3) 0.049(3) 0.003(2) -0.007(3) -0.004(3) C00D 0.023(3) 0.021(2) 0.022(3) -0.004(2) -0.005(2) 0.000(2) C00E 0.017(2) 0.022(2) 0.022(2) 0.002(2) 0.000(2) 0.002(2) C00F 0.023(3) 0.019(2) 0.016(2) 0.0011(19) 0.0003(19) -0.002(2) C00G 0.031(3) 0.035(3) 0.019(2) 0.001(2) 0.001(2) -0.007(2) C00H 0.025(3) 0.027(3) 0.021(2) 0.000(2) 0.000(2) -0.003(2) C00I 0.018(3) 0.027(3) 0.022(3) 0.001(2) -0.001(2) 0.000(2) C00J 0.022(2) 0.023(2) 0.022(2) 0.004(2) 0.001(2) 0.002(2) C00K 0.025(3) 0.019(2) 0.020(2) 0.0028(19) 0.001(2) -0.001(2) O9 0.062(3) 0.077(4) 0.051(3) -0.002(3) 0.002(3) -0.011(3) C00M 0.032(3) 0.029(3) 0.022(3) 0.001(2) 0.004(2) -0.007(2) C00N 0.023(3) 0.027(3) 0.017(2) -0.001(2) -0.0010(19) 0.006(2) C00O 0.024(3) 0.019(2) 0.018(2) 0.0000(18) -0.002(2) 0.002(2) C00P 0.033(3) 0.038(3) 0.022(3) 0.001(2) 0.003(2) -0.008(3) C00Q 0.019(3) 0.026(3) 0.022(3) -0.003(2) -0.004(2) -0.004(2) C00R 0.043(3) 0.034(3) 0.025(3) -0.005(2) 0.002(2) -0.011(3) C00S 0.031(3) 0.026(3) 0.033(3) 0.000(2) -0.001(2) -0.006(2) C00T 0.034(3) 0.034(3) 0.026(3) -0.008(2) -0.005(2) 0.005(3) C00U 0.063(5) 0.039(4) 0.049(4) 0.012(3) -0.006(4) 0.005(3) C00V 0.071(5) 0.027(3) 0.063(5) -0.002(3) 0.027(4) 0.003(3) C00W 0.067(5) 0.045(4) 0.036(4) -0.003(3) 0.011(3) -0.005(3) C00X 0.077(5) 0.096(6) 0.028(3) 0.004(4) 0.013(4) -0.023(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 2 67.05 10.56 0 0 -2 42.93 8.86 0 0 2 48.58 10.39 0 0 -2 36.36 7.47 0 0 -2 60.78 12.67 0 0 2 52.26 9.68 0 0 3 -0.61 3.79 0 0 -3 5.47 4.51 0 0 -3 5.44 4.94 0 0 -3 2.26 3.2 0 0 3 5.82 4.31 0 0 3 -3.67 7.09 0 0 4 343.81 34.61 0 0 -4 372.01 35.84 0 0 4 428.22 40.35 0 0 4 384.32 42.01 0 0 -4 389.32 41.37 0 0 -4 362.96 33.17 0 0 -5 -2.25 3.7 0 0 -5 -9.23 8.55 0 0 5 -7.38 7.84 0 0 -5 -0.36 4.58 0 0 5 4.1 4.57 0 0 5 3.5 6.82 0 0 -6 527.35 53.08 0 0 -6 457.89 47.33 0 0 6 419.49 51.9 0 0 7 10.23 6.41 0 0 7 -2.94 4.53 0 0 -7 -4.01 6.12 0 0 8 110.04 32.89 0 0 -8 98.85 25.38 0 0 8 48.25 22.5 0 0 9 -6.44 13.39 0 0 -9 11.82 10.83 0 0 9 -8.28 14.97 0 0 10 477.03 71.17 0 0 -10 421.49 61.92 0 0 10 424.68 68.62 0 0 -11 -13.01 8.24 0 0 11 -24.57 19.07 0 0 11 -59.87 35.83 0 0 -12 1870.16 144.14 0 0 12 1893.93 161.46 0 0 13 3.86 27.61 0 0 13 12.11 15.43 0 0 -13 -10.43 12.96 0 0 -14 121.55 39.67 0 0 14 68.65 34.55 0 0 15 -24.22 25.72 0 0 15 19.07 28.17 0 0 -15 4.96 7.49 0 0 -16 12.52 21.14 0 0 16 -14.22 13.23 0 0 17 -33.9 35.54 0 0 17 37.52 23.78 0 0 -17 -5.26 10.23 0 0 18 822.44 150.89 0 0 -18 549.35 101.44 0 0 18 978 162.43 0 0 19 9.19 14.39 0 0 -19 14.82 10.79 0 0 19 30.66 51.93 0 0 -20 66.59 38.67 0 0 20 50.66 54.97 0 0 20 35.09 39.4 0 0 -21 -18.92 21.23 0 0 21 -18.49 22.49 0 0 21 42.51 47.09 0 0 22 136.52 72.77 0 0 22 173.32 99.45 0 0 -22 35.07 30.52 0 0 23 -7.17 14.53 0 0 23 -13.03 14.19 0 -1 1 2821.75 56.1 0 1 -1 2768.41 56.19 0 -1 -1 2598.17 54.6 0 -1 1 876.64 36.68 0 1 1 3384.59 66.75 0 1 -1 2722.6 65.12 0 -1 2 1020.78 39.95 0 1 -2 1089.68 49.8 0 -1 -2 1268.03 51.36 0 1 -2 1140.62 46.3 0 -1 -2 1200.73 45.78 0 1 2 1188.77 50.75 0 -1 -2 1370.82 55.35 0 1 -2 1011.25 41.53 0 -1 2 1086.68 51.14 0 1 2 1264 47.69 0 1 2 1281.01 51.81 0 -1 2 1194.39 48.28 0 -1 -3 9106.76 170.73 0 1 3 8425.68 159.91 0 1 -3 7590.13 152.18 0 -1 3 7880.45 150.56 0 1 3 8418.17 163.22 0 -1 -3 8313.71 153.38 0 1 -3 7349.62 142.75 0 1 -3 7714.38 144.74 0 -1 3 8199.62 162.29 0 -1 -4 348.66 35.82 0 1 -4 312.44 33.82 0 -1 4 360.87 35.32 0 1 4 367.64 37.94 0 1 4 359.19 34.91 0 1 4 363.76 40.59 0 -1 4 315.12 33.04 0 -1 -4 358.28 39.46 0 -1 -4 314.32 31.81 0 -1 4 382.35 39.7 0 1 -4 306.31 35.15 0 -1 4 367.03 37.11 0 -1 -5 49.26 16.7 0 1 -5 38.57 12.03 0 -1 -5 64.64 17.15 0 -1 5 67.28 21.09 0 1 -5 101.07 21.81 0 1 5 41.27 13.56 0 -1 5 65.88 17.09 0 -1 5 80.76 21.3 0 -1 -5 65.62 17.49 0 1 5 82.98 21.59 0 1 5 104.32 22.06 0 -1 6 163.11 31.38 0 -1 -6 168.79 31.74 0 -1 -6 134.92 26.34 0 1 6 175.59 35.9 0 1 -6 131.27 26.92 0 -1 6 107.56 27.43 0 1 -6 99.12 24.71 0 1 7 230.4 42.08 0 -1 -7 275.96 41.82 0 -1 -7 267.64 38.03 0 -1 7 237.77 42.66 0 1 -7 201.31 35.26 0 -1 7 209.18 38.37 0 1 -8 1517.11 103.14 0 -1 8 1577.01 111.88 0 1 8 1714.27 123.45 0 -1 -8 1808.12 115.17 0 -1 -8 1763.99 105.04 0 -1 8 1910.94 125.61 0 1 9 417.72 64.34 0 1 -9 506.17 63.42 0 -1 -9 473.78 58.75 0 -1 9 487.64 69.23 0 -1 -9 434.53 61.46 0 -1 9 431.92 62.67 0 1 -10 193.51 41.98 0 1 10 81.83 29.84 0 -1 10 194.15 44.64 0 -1 -10 163.75 35.47 0 -1 -10 193.36 41.18 0 -1 10 246.41 51.87 0 1 11 95.63 33.42 0 1 -11 70.38 25.24 0 1 11 106.93 40.98 0 -1 11 96.04 33.95 0 -1 -11 58.29 22.64 0 -1 11 78.76 31.17 0 -1 12 471.51 79.64 0 1 12 659.93 96.55 0 -1 -12 501.47 74.65 0 1 12 703.21 99.87 0 -1 12 492.52 84.78 0 1 -12 474.51 72.94 0 -1 13 556.53 91.98 0 -1 13 572.78 94.31 0 -1 -13 478.56 76.77 0 1 13 519.22 89.34 0 1 -13 587.48 83.43 0 -1 14 303.91 76.2 0 -1 14 303.77 69.77 0 1 14 271.52 68.95 0 -1 -14 261.11 59.65 0 1 14 373.43 85.13 0 1 -14 299.55 64.93 0 1 15 41.22 34.07 0 -1 15 5.02 24.35 0 1 -15 21.58 19.91 0 1 15 62.5 41.35 0 -1 15 -2.6 28.32 0 -1 -15 -5.62 10.67 0 -1 -16 231.76 59.72 0 -1 16 188.15 65.64 0 1 -16 188.79 54.46 0 1 16 392.66 93.94 0 -1 16 140.72 53.07 0 1 16 220.11 72.64 0 1 -17 36.73 28.77 0 -1 17 2.88 21.94 0 -1 -17 42.47 26.54 0 1 17 6.05 23.94 0 1 17 123.91 59.7 0 -1 17 45.84 41.97 0 -1 18 23.61 22.12 0 1 18 27.23 21.86 0 -1 18 0.75 42.2 0 1 -18 12.26 18.36 0 1 18 41.4 49.4 0 -1 -18 -9.75 5.58 0 -1 19 261.76 84.97 0 1 19 140.64 75.39 0 -1 -19 143.76 52.02 0 -1 19 202.98 92.85 0 1 19 240.2 86.93 0 1 -19 177.34 61.32 0 1 -20 20.45 26.94 0 1 20 31.66 45.16 0 -1 -20 24.79 30.96 0 -1 20 84.69 56.72 0 1 20 -52.99 51.5 0 -1 20 -5.83 24.15 0 -1 21 86.68 64.89 0 -1 -21 169.07 65.46 0 1 21 85.71 49.99 0 1 21 152.57 102.05 0 -1 21 177.23 80.94 0 1 -21 144.87 63.13 0 1 -22 10.92 18.31 0 1 22 73.75 88 0 -1 22 -8.2 35.34 0 -1 22 -13.09 21.68 0 -1 -22 45.12 41.57 0 1 22 66.62 65.63 0 -1 23 -2.28 72.17 0 1 23 0.98 18.63 0 1 23 38.57 65.46 0 -2 0 268.14 22.98 0 -2 0 279.16 19.46 0 -2 0 248.83 14.47 0 -2 0 286.54 21.43 0 2 0 219.37 13.9 0 2 0 259.63 22.71 0 2 1 224.61 20.51 0 2 1 223.46 20.12 0 2 -1 179.64 21.3 0 -2 1 191.91 17.34 0 -2 -1 243.52 21.51 0 -2 1 166.87 21.18 0 2 -1 189.14 17.65 0 -2 -1 183.53 18.05 0 -2 -1 220.37 19.27 0 2 1 212.25 19.71 0 2 2 85.24 15.77 0 2 2 55.18 11.66 0 2 -2 49.1 8.09 0 -2 2 56 11.31 0 -2 2 63.91 8.21 0 2 2 46.92 9.58 0 -2 -2 71.76 13.17 0 2 -2 56.57 11.76 0 -2 -2 71.61 13.89 0 -2 -2 73.16 13.02 0 -2 2 49.65 13.09 0 2 -2 51.39 13.95 0 -2 -3 6991.85 157.37 0 2 -3 6075.04 152.16 0 2 3 6391.87 137.77 0 2 3 7625.05 161.17 0 -2 3 6047.55 136.96 0 2 3 7047.62 153.18 0 -2 -3 6676.69 150.04 0 2 -3 6520.97 139.27 0 -2 -3 6288.02 133.99 0 -2 3 6110.49 156.65 0 -2 3 6024.77 111.16 0 2 -3 5922.47 116.55 0 -2 4 2779.14 115.74 0 2 4 2925.78 113.17 0 -2 -4 3270.46 120.52 0 2 -4 2587.83 108 0 2 4 2980.83 104.2 0 -2 4 2827.8 105.1 0 -2 -4 3229.9 106.68 0 2 -4 2747.73 102.66 0 2 4 3234.43 117.44 0 -2 4 2459.57 87.64 0 2 -4 2458.38 91.58 0 -2 -4 2908.07 110.64 0 -2 5 4269.33 132.38 0 2 -5 4524.47 144.48 0 2 5 5099.58 152.1 0 -2 -5 5027.16 158.63 0 2 -5 4376.41 140.21 0 -2 5 4809.45 166.38 0 2 5 4728.65 159.89 0 -2 -5 4994.4 147.26 0 -2 6 97.28 26.23 0 -2 6 88.52 22.79 0 2 -6 63.97 17.36 0 -2 -6 90.05 22.45 0 2 -6 78.96 21.9 0 2 6 67.3 23.15 0 -2 -6 97.42 24.31 0 2 7 206.8 42.92 0 -2 7 105.79 25.4 0 -2 -7 175.15 35.13 0 -2 -7 193.48 33.82 0 -2 7 188.04 37.68 0 2 -7 194.13 34.86 0 2 8 428.06 62.88 0 -2 -8 365.89 48.92 0 -2 8 326.09 50.22 0 -2 -8 388.34 54.23 0 2 -8 416.28 54.24 0 -2 8 334.99 54.68 0 -2 -9 58.05 20.52 0 -2 9 65.24 27.99 0 -2 -9 65.65 25.17 0 2 9 43.31 24.51 0 -2 9 9.09 8.23 0 2 -9 65.61 22.79 0 2 -10 868.74 87.84 0 -2 10 1161.79 116.15 0 -2 -10 1179.34 105.86 0 2 10 1077.05 111.81 0 -2 10 1077.55 103.57 0 -2 -10 1128.76 96 0 2 11 195.05 53.42 0 -2 -11 122.25 34.99 0 -2 11 210.97 49.01 0 2 -11 194.88 45.25 0 -2 -11 110.73 36.32 0 -2 11 155.98 44.72 0 -2 -12 196.77 44.47 0 -2 12 250.7 65.63 0 -2 12 257.69 58.05 0 2 12 142.02 45.63 0 -2 -12 158.1 41.59 0 2 -12 196.29 46.21 0 2 13 607.09 96.03 0 -2 -13 339.52 66 0 2 13 358.96 75.8 0 -2 13 511.53 93.66 0 2 -13 430.66 71.91 0 -2 13 471.57 82.75 0 2 14 1058.74 136.33 0 -2 14 1177.18 137.64 0 -2 14 1148.29 144.28 0 2 14 1416.44 161.58 0 -2 -14 980.47 116.57 0 2 -14 954.11 112.23 0 -2 -15 5.05 12.6 0 -2 15 36.3 7.18 0 2 15 40.01 34.08 0 2 15 32.28 21.19 0 2 -15 55.65 33.31 0 -2 15 61.89 44.45 0 -2 16 89.78 40.93 0 2 16 83.16 44.4 0 2 -16 71.19 29.79 0 -2 -16 120.1 46.51 0 2 16 107.11 38.21 0 -2 16 199.75 70.04 0 2 -17 20.18 19.41 0 2 17 29.18 34.4 0 -2 17 -28.8 24.8 0 -2 -17 19.9 19.69 0 -2 17 -13.45 26.45 0 2 17 11.79 20.84 0 2 18 31.65 43.31 0 -2 18 -14.63 30.63 0 2 18 -17.48 20.66 0 -2 -18 4.55 5.67 0 -2 18 12 20.12 0 2 -18 41.54 33.52 0 2 19 30.85 43.05 0 2 19 46.55 52.34 0 -2 -19 64.5 36.13 0 2 -19 32.83 33.4 0 -2 19 75.52 54.63 0 -2 19 145.35 81.08 0 -2 20 51.22 47.07 0 -2 -20 40.22 35.11 0 2 20 75.48 51.55 0 2 20 44.05 70.99 0 2 -20 4.23 12.7 0 -2 20 36.98 69.39 0 -2 -21 75.66 46.6 0 2 21 48.99 49.6 0 -2 21 38.83 40.45 0 2 21 17.27 36.25 0 -2 21 -50.39 53.55 0 2 -21 18.66 19.21 0 -2 22 137.05 80.86 0 2 -22 36.33 29.57 0 -2 22 92.89 59.77 0 2 22 206.64 115.39 0 -2 -22 116.7 57.47 0 2 22 126.43 85.39 0 2 23 70.96 90.79 0 -2 23 142.86 124.52 0 2 23 -8.69 21.61 0 -3 0 -2.88 5.82 0 -3 0 -4.93 4.33 0 3 0 -3.23 4.04 0 3 0 -2.47 4.33 0 -3 0 -5.64 3.6 0 -3 0 -3.46 4.93 0 -3 -1 1381.33 60.58 0 -3 1 1311.77 53.22 0 3 -1 1287.9 66.39 0 3 -1 1333.38 38.61 0 3 -1 1407.33 56 0 -3 -1 1449.14 54.42 0 -3 1 1303.56 66.89 0 -3 -1 1394.38 58.9 0 3 1 1424.27 55.29 0 3 1 1459.95 64.07 0 3 1 1509.82 61.94 0 -3 1 1199.3 36.15 0 -3 -2 -3.08 5.44 0 -3 2 2.23 1.3 0 3 -2 -4.08 7.61 0 3 -2 1.27 2.89 0 -3 -2 4.17 4.75 0 3 2 16.32 7.33 0 3 2 1.65 4.71 0 -3 -2 3.97 3.44 0 -3 2 -2.9 6.64 0 -3 2 0.82 3.23 0 3 2 -1.63 1.97 0 3 -2 2.96 4.58 0 3 3 12.19 11.14 0 -3 3 3.17 3.47 0 -3 3 7.97 6.79 0 3 3 19.8 8.15 0 3 3 23.59 12.48 0 3 -3 9.64 6.65 0 -3 3 -11.09 8.81 0 3 -3 8.7 5.28 0 3 -3 6.55 8.75 0 -3 -3 15.16 8.62 0 -3 -3 -0.34 4.03 0 -3 -3 3.52 2.77 0 -3 4 1065.33 52 0 3 4 1025.69 69.37 0 3 -4 979.18 53.41 0 3 4 1353.74 76.3 0 3 -4 1109.17 68.61 0 -3 4 1020.04 77.27 0 -3 -4 1188.79 68.6 0 3 4 1365.14 82.01 0 -3 -4 1374.69 79.65 0 -3 4 1097.91 67.59 0 -3 -4 1475.75 84.03 0 3 -5 153.01 25.03 0 -3 -5 113.75 23.87 0 -3 5 105.2 29.5 0 -3 -5 128.08 27.57 0 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15.25 -13 0 4 -5.55 13.71 -13 0 -4 17.4 23.21 -13 0 5 194.31 68.2 13 0 5 91.62 45.14 -13 0 6 24.82 33.48 13 0 6 17.06 20.28 -13 0 7 47.38 35.95 13 0 7 56.93 45.06 -13 0 8 13.08 39.48 13 0 8 4.18 22.34 -13 0 9 64.81 40.5 13 0 9 17.22 25.52 -13 1 9 23.76 32.65 -13 1 8 10.8 37.01 13 -1 8 16.18 25.59 -13 1 7 19.04 28.75 13 -1 7 -0.13 11.41 -13 1 6 14.25 23.11 13 -1 6 15.97 23.88 -13 1 5 29.43 34.94 13 -1 5 -3.53 5.39 -13 1 4 71.28 41.6 -13 -1 -4 81.41 41.63 -13 1 3 97.61 52.06 -13 -1 -3 62.76 35.88 -13 1 2 25.83 27.04 -13 -1 -2 -21.9 25.13 -13 1 1 68.07 40.75 -13 -1 -1 -10.52 9.32 -13 1 0 34.1 35.14 -13 -1 0 5.09 5.71 -13 -1 1 44.82 32.04 -13 1 -1 53.43 39.65 -13 -1 2 66.41 43.53 -13 1 -2 66.89 37.66 -13 -1 3 122.47 58.54 -13 1 -3 41.51 30.46 -13 -1 4 95.08 48.39 -13 1 -4 41.85 34.38 -13 -1 5 -3.8 25.03 13 1 5 -7.85 9.36 -13 -1 6 17.67 28.41 13 1 6 25.63 15.39 -13 -1 7 6.97 38.08 13 1 7 78.52 45.33 -13 -1 8 112.37 62.48 13 1 8 17.96 21.73 -13 -1 9 20.7 33.42 13 1 9 16.54 17.08 13 1 10 12.89 13.95 -13 2 9 -0.18 17.14 -13 2 8 10.73 7.57 -13 2 7 -6.47 19.29 -13 2 6 3.45 11.94 13 -2 6 33.03 27.75 -13 2 5 55.3 41.49 13 -2 5 25.65 24.55 -13 2 4 25.94 31.09 -13 -2 -4 18.94 27.92 -13 2 3 18.32 29.81 -13 -2 -3 13.97 20.69 -13 2 2 35.18 29.03 -13 -2 -2 54.03 38.99 -13 2 1 417.22 93.82 -13 -2 -1 268.95 77.3 -13 2 0 -5.13 8.43 -13 -2 0 -9.98 14.5 -13 -2 1 356.96 91.28 -13 2 -1 363.39 87.42 -13 -2 2 63.91 41.99 -13 2 -2 66.01 41.45 -13 -2 3 -2.77 17.43 -13 2 -3 31.39 32.87 -13 -2 4 19.44 35.28 -13 2 -4 36.13 28.04 -13 -2 5 76.21 53.38 13 2 5 5.84 7.55 -13 -2 6 13.15 22.02 13 2 6 66.92 40.23 -13 -2 7 23.26 35.47 13 2 7 6.61 18.12 -13 -2 8 26.13 29.55 13 2 8 4.9 7.43 -13 -2 9 -12 36.53 13 2 9 14.36 32.49 13 2 10 -2.55 16.1 13 2 11 45.72 38.92 -13 3 9 58.95 46.61 -13 3 8 18.25 25.45 -13 3 7 22.97 22.37 -13 3 6 29.59 31.54 -13 3 5 24 26.29 13 -3 5 11.81 12.7 -13 3 4 -4.03 17.94 -13 3 3 92.73 43.71 -13 -3 -3 61.69 38.23 -13 3 2 228.48 70.22 -13 -3 -2 173.59 66.92 -13 3 1 152.98 58.74 -13 -3 -1 129.85 57.52 -13 3 0 57.13 31.55 -13 -3 0 -13.35 24.46 -13 3 -1 52.5 37.41 -13 -3 1 125.23 55.39 -13 -3 2 97.48 62 -13 3 -2 127.99 59.77 -13 -3 3 25.72 36.49 -13 3 -3 34.65 26.3 -13 -3 4 -2.86 10.49 -13 3 -4 -7.49 9.23 -13 -3 5 18.82 37.22 13 3 5 -7.93 22.87 -13 -3 6 39.45 45.04 13 3 6 1.96 28.51 -13 -3 7 -8.53 22.87 13 3 7 -14.54 20.61 -13 -3 8 26.42 42.16 13 3 8 -12.5 15.04 -13 -3 9 43.18 42.77 13 3 10 -11.86 25.72 13 3 11 -15.94 28.44 -13 4 9 66.18 46.14 -13 4 8 32.47 36.25 -13 4 7 43.67 36 -13 4 6 36.02 34.51 -13 4 5 33.66 38.11 -13 4 4 50.5 42.06 -13 4 3 37.92 11.66 -13 -4 -3 33.59 35.02 -13 4 2 120.35 48.97 -13 -4 -2 97.03 44.07 -13 4 1 103.04 48.4 -13 -4 -1 25.68 37.35 -13 4 0 11.8 24.69 -13 -4 0 38.27 35.64 -13 4 -1 71.7 39.18 -13 -4 1 69.17 53.87 -13 -4 2 4.39 13.84 -13 4 -2 134.94 56.25 -13 -4 3 44.9 40.6 -13 4 -3 65.16 40.03 -13 -4 4 21.98 34.33 13 4 4 35.2 40.12 -13 -4 5 0.35 29.51 13 4 5 -11.3 28.47 -13 -4 6 49.8 43.78 13 4 6 2.78 23.34 -13 -4 7 11.93 29.18 13 4 7 11.05 14.96 -13 -4 8 -4.99 13.51 13 4 8 75.39 45.8 13 4 9 19.97 15.52 13 4 10 -12.79 33.81 -13 -5 -11 6.99 5.82 -13 5 9 89.33 51.81 -13 5 8 23.37 33.88 -13 5 7 48.93 37.91 -13 5 6 41.9 40.19 -13 5 5 -5.14 10.98 -13 5 4 26.79 32.64 -13 5 3 6.84 13.74 -13 -5 -3 34.58 29.61 -13 5 2 5.31 19.36 -13 -5 -2 71.68 47.16 -13 5 1 17.98 21.71 -13 -5 -1 35.62 34.9 -13 5 0 44.73 36.75 -13 -5 0 15.25 31.87 -13 5 -1 21.79 20.81 -13 -5 1 20.91 30.94 -13 -5 2 29.76 37.92 -13 5 -2 52.78 32.76 -13 -5 3 -1.22 21.5 -13 -5 4 -6.55 25.11 13 5 4 43.17 35.87 -13 -5 5 15.09 13.81 13 5 5 4.84 15.12 -13 -5 6 8.13 23.73 13 5 6 75.15 41.86 -13 -5 7 0.55 15.52 13 5 7 22.14 24.91 -13 -5 8 63.72 47.65 13 5 8 3.99 8.13 13 5 9 56.56 36.53 -13 -6 -10 22.49 32.62 -13 6 9 5.65 19.44 -13 -6 -9 32.45 25.45 -13 6 8 86.76 48.17 -13 -6 -8 76.19 38.89 -13 6 7 -9.17 12.93 -13 6 6 28.49 27.18 -13 6 5 13.58 13.8 -13 6 4 -0.43 13.42 -13 6 3 32.05 24.91 -13 6 2 104.97 43.02 -13 -6 -2 27.8 27.26 -13 6 1 31.56 25.66 -13 -6 -1 -3.59 12.97 -13 6 0 66.22 37.31 -13 -6 0 32.58 40.24 -13 -6 1 24.05 19.72 -13 -6 2 68.13 53.48 -13 -6 3 1.24 18.58 13 6 3 15.33 23.33 -13 -6 4 -2.9 20.56 13 6 4 -16.06 32.69 -13 -6 5 -12.1 36.78 13 6 5 38.68 35.15 -13 -6 6 23.51 29.95 13 6 6 0.64 11.77 -13 -6 7 44.07 48.81 13 6 7 10.78 25.16 13 6 8 43.86 26.51 -13 7 9 40.92 30.58 -13 -7 -9 175.3 74.59 -13 -7 -8 52.43 33.38 -13 7 8 69.18 42.84 -13 -7 -7 49.69 32.32 -13 7 7 14.64 20.75 -13 7 6 40.72 35.67 -13 7 5 47.48 34.2 -13 7 4 21.19 20.6 -13 7 3 24.61 23.62 -13 7 2 0.27 13.04 -13 -7 -2 0.97 20.1 -13 -7 -1 16.73 21.73 -13 -7 0 25.11 41.2 -13 -7 1 17.89 38.97 -13 -7 2 2.47 20.95 -13 -7 3 18.76 34.07 13 7 3 35.9 40.78 -13 -7 4 8.46 28.52 13 7 4 20.12 29.64 -13 -7 5 34.42 39.98 13 7 5 7.02 8.86 -13 -7 6 14.27 17.81 13 7 6 -41.97 31.89 13 7 7 15.42 26.96 -13 -8 -9 27.52 26.93 -13 -8 -8 7.26 21.23 -13 8 8 2.04 16.27 -13 -8 -7 41.33 34.58 -13 8 7 5.48 14.46 -13 -8 -6 -1.2 20.85 -13 8 6 24.8 31.3 -13 -8 -5 18.14 15.38 -13 8 5 5.93 18.87 -13 8 4 59.08 39.29 -13 -8 -1 24.7 21.13 -13 -8 0 9.38 17.64 -13 -8 1 -9 13.78 -13 -8 2 38.51 34.45 13 8 2 -11.42 24.6 -13 -8 3 5.64 37.47 13 8 3 23.91 17.68 -13 -8 4 102.58 59.49 13 8 4 19.66 32.21 -13 -8 5 20.99 37.95 13 8 5 -39.68 37.61 -13 -9 -8 1.82 11.73 -13 9 8 15.74 27.32 -13 -9 -7 101.86 47.64 -13 9 7 49.01 36.63 -13 -9 -6 33.53 31.16 -13 -9 -5 36.68 38.67 -13 -9 -4 37.98 36.93 -13 -9 0 27.01 32.2 -13 -9 1 58.63 49.82 -13 -9 2 9.66 23.68 13 9 2 3.35 20.19 13 9 3 3.41 22.14 -13 -10 -6 52.45 36.34 -13 -10 -5 129.73 70.95 -13 -10 -4 86.47 52.49 -13 -10 -3 16.08 22.57 -13 -11 -5 30.39 24.76 -13 -11 -4 31.07 26.46 -13 -11 -3 -8.26 13.14 -14 0 0 1.33 17.29 -14 0 1 140.13 60.47 -14 0 -1 197.46 66.71 -14 0 2 33.17 30.41 -14 0 -2 0.16 10.6 -14 0 3 71.19 45.16 -14 0 -3 113.85 54.67 -14 0 4 2.83 10.12 14 0 5 35.71 36.98 -14 0 6 42.01 35.62 14 0 6 42.63 35.23 14 0 7 7.08 10.95 -14 1 6 24.3 35.05 14 -1 6 6.78 22.8 -14 1 5 -1.77 5.75 14 -1 5 -16.31 30.71 -14 1 4 29.6 39.32 -14 1 3 36.65 37.4 -14 -1 -3 36.02 32.26 -14 -1 -2 -8.12 14.66 -14 1 1 60.17 41.54 -14 -1 -1 -1.17 10.96 -14 1 0 129.44 58.35 -14 -1 0 105.56 49.52 -14 -1 1 -8.87 16.55 -14 1 -1 14.24 18.85 -14 -1 2 57.76 51.09 -14 1 -2 73.95 47.14 -14 -1 3 29.36 44.39 -14 1 -3 15.98 6.77 -14 -1 4 58.74 46.34 -14 1 -4 10.35 16.28 -14 -1 5 17.98 40.06 14 1 5 0.3 12.11 14 1 6 84.1 47.27 14 1 7 17.03 29.59 14 1 8 15.61 31.77 -14 2 6 34.9 26.84 -14 2 5 25.06 39.16 -14 2 4 76.54 41.75 -14 2 3 18.96 23.72 -14 -2 -3 69.92 47.84 -14 2 2 41.7 41.32 -14 -2 -2 29.64 25.3 -14 2 1 22.09 21.64 -14 -2 -1 67.49 42.08 -14 2 0 25.75 28.02 -14 -2 0 44.37 36.93 -14 -2 1 47.97 37.79 -14 2 -1 18.42 11.01 -14 -2 2 7.96 31.09 -14 2 -2 18.76 32.48 -14 -2 3 45.04 45.5 -14 2 -3 52.04 43.39 -14 -2 4 18.01 37.84 -14 2 -4 82.53 43.93 14 2 4 12.41 32.65 -14 -2 5 -28.8 28.19 14 2 5 3.55 17.92 14 2 6 10.33 31.31 14 2 7 -27.34 31.99 14 2 8 28.52 36.87 -14 3 6 12.22 16.98 -14 3 5 8.2 21.42 -14 3 4 40.61 31.3 -14 3 3 18.96 26.19 -14 -3 -3 51.74 40.63 -14 3 2 20.66 29.12 -14 -3 -2 14.56 27.55 -14 3 1 44.58 30.94 -14 -3 -1 -1.56 9.05 -14 3 0 19.44 26.97 -14 -3 0 16.06 26.1 -14 -3 1 10.38 37.61 -14 3 -1 41.76 38.05 -14 -3 2 10.45 39.37 -14 3 -2 -14.55 14.17 -14 -3 3 49.7 49.8 -14 3 -3 17.96 28.1 -14 -3 4 63.81 50.47 14 3 4 43.43 43.92 14 3 5 14.53 20.77 14 3 6 -7.91 17.2 14 3 7 26.03 15.06 -14 4 6 27.16 31.03 -14 4 5 31.45 28.62 -14 4 4 -2.49 21.49 -14 4 3 14.73 11.93 -14 4 2 112.23 59.62 -14 -4 -2 23.79 39.36 -14 4 1 18.32 31.72 -14 -4 -1 33.66 50.25 -14 4 0 -0.62 19.72 -14 -4 0 -8.26 15.45 -14 4 -1 28.24 31.34 -14 -4 1 11.13 36.85 -14 -4 2 -0.92 29.88 -14 -4 3 14.08 29.87 14 4 4 -17.31 30.27 14 4 5 0.16 21.05 14 4 6 45.77 34.4 -14 5 6 9.38 25.37 -14 5 5 25.69 22.34 -14 5 4 -8.96 17.79 -14 5 3 14.04 24.96 -14 5 2 1.41 11.69 -14 -5 -2 -3.61 17.09 -14 5 1 105.71 52.76 -14 -5 -1 61.86 49.9 -14 -5 0 2.02 18.68 -14 -5 1 135.88 73.32 -14 -5 2 2.07 12.85 14 5 3 20.91 43.22 -14 6 6 46.03 41.25 -14 6 5 143.58 64.17 -14 6 4 49.13 37.04 -14 6 3 5.49 16.96 -14 7 6 74.93 40.83 -14 7 5 29.88 34.27 -15 1 -1 26.65 24.95 -15 1 -2 23.56 24.29 -15 1 -3 50.43 33.92 -15 2 0 89.79 45.1 -15 2 -1 66.99 40.96 -15 2 -2 14.76 22.03 -15 3 1 31.82 36.84 -15 3 0 4.11 7.82 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C00N S001 C00Q 88.6(2) . . ? O003 Na02 C00D 26.60(12) . . ? O004 Na02 O003 94.21(13) 4_456 . ? O004 Na02 O006 160.56(16) 4_456 3_656 ? O004 Na02 N00A 92.92(14) 4_456 3_656 ? O004 Na02 C00D 94.52(14) 4_456 . ? O005 Na02 O003 53.23(12) . . ? O005 Na02 O004 90.59(15) . 4_456 ? O005 Na02 O006 90.87(15) . 3_656 ? O005 Na02 O8 143.26(17) . . ? O005 Na02 N00A 88.66(15) . 3_656 ? O005 Na02 C00D 26.75(13) . . ? O006 Na02 O003 102.16(14) 3_656 . ? O006 Na02 N00A 67.75(14) 3_656 3_656 ? O006 Na02 C00D 95.47(15) 3_656 . ? O8 Na02 O003 90.08(15) . . ? O8 Na02 O004 94.38(16) . 4_456 ? O8 Na02 O006 96.00(16) . 3_656 ? O8 Na02 N00A 127.28(17) . 3_656 ? O8 Na02 C00D 116.52(17) . . ? N00A Na02 O003 141.22(15) 3_656 . ? N00A Na02 C00D 114.80(16) 3_656 . ? C00D O003 Na02 84.1(3) . . ? C00E O004 Na02 133.0(3) . 4_556 ? C00D O005 Na02 97.3(3) . . ? C00K O006 Na02 120.8(3) . 3_646 ? C00H O007 H007 109.5 . . ? C00E N008 C00F 126.2(4) . . ? C00E N008 C00N 93.4(4) . . ? C00F N008 C00N 116.8(4) . . ? Na02 O8 H8 113(5) . . ? C00U O8 Na02 126.3(4) . . ? C00U O8 H8 112(5) . . ? Na02 N00A H00A 109.2 3_646 . ? Na02 N00A H00B 109.2 3_646 . ? H00A N00A H00B 107.9 . . ? C00O N00A Na02 112.0(3) . 3_646 ? C00O N00A H00A 109.2 . . ? C00O N00A H00B 109.2 . . ? C00J N00B H00C 121.0 . . ? C00K N00B H00C 121.0 . . ? C00K N00B C00J 118.0(4) . . ? O003 C00D Na02 69.3(3) . . ? O003 C00D O005 124.8(5) . . ? O003 C00D C00F 117.3(4) . . ? O005 C00D Na02 55.9(2) . . ? O005 C00D C00F 117.8(4) . . ? C00F C00D Na02 168.5(3) . . ? O004 C00E N008 131.7(5) . . ? O004 C00E C00J 136.6(5) . . ? N008 C00E C00J 91.7(4) . . ? N008 C00F C00D 112.9(4) . . ? N008 C00F H00F 108.8 . . ? N008 C00F C00Q 105.5(4) . . ? C00D C00F H00F 108.8 . . ? C00D C00F C00Q 112.0(4) . . ? C00Q C00F H00F 108.8 . . ? C00I C00G H00G 119.0 . . ? C00P C00G H00G 119.0 . . ? C00P C00G C00I 122.1(5) . . ? O007 C00H C00P 122.6(5) . . ? O007 C00H C00R 118.8(4) . . ? C00P C00H C00R 118.6(5) . . ? C00G C00I C00M 117.8(5) . . ? C00G C00I C00O 119.9(4) . . ? C00M C00I C00O 122.2(4) . . ? N00B C00J C00E 118.3(4) . . ? N00B C00J H00J 110.1 . . ? N00B C00J C00N 121.4(4) . . ? C00E C00J H00J 110.1 . . ? C00E C00J C00N 84.3(3) . . ? C00N C00J H00J 110.1 . . ? O006 C00K N00B 122.1(5) . . ? O006 C00K C00O 123.1(4) . . ? N00B C00K C00O 114.8(4) . . ? C00V O9 C00X 116.5(6) . . ? C00I C00M H00M 119.8 . . ? C00R C00M C00I 120.5(5) . . ? C00R C00M H00M 119.8 . . ? S001 C00N H00N 115.2 . . ? N008 C00N S001 102.9(3) . . ? N008 C00N C00J 87.6(4) . . ? N008 C00N H00N 115.2 . . ? C00J C00N S001 116.9(3) . . ? C00J C00N H00N 115.2 . . ? N00A C00O C00I 111.8(4) . . ? N00A C00O C00K 107.3(4) . . ? N00A C00O H00O 110.0 . . ? C00I C00O C00K 107.5(4) . . ? C00I C00O H00O 110.0 . . ? C00K C00O H00O 110.0 . . ? C00G C00P C00H 120.1(5) . . ? C00G C00P H00P 120.0 . . ? C00H C00P H00P 120.0 . . ? C00F C00Q S001 103.6(3) . . ? C00S C00Q S001 109.3(3) . . ? C00S C00Q C00F 111.5(4) . . ? C00S C00Q C00T 110.4(4) . . ? C00T C00Q S001 109.3(4) . . ? C00T C00Q C00F 112.7(4) . . ? C00H C00R H00R 119.6 . . ? C00M C00R C00H 120.9(5) . . ? C00M C00R H00R 119.6 . . ? C00Q C00S H00D 109.5 . . ? C00Q C00S H00E 109.5 . . ? C00Q C00S H00H 109.5 . . ? H00D C00S H00E 109.5 . . ? H00D C00S H00H 109.5 . . ? H00E C00S H00H 109.5 . . ? C00Q C00T H00I 109.5 . . ? C00Q C00T H00K 109.5 . . ? C00Q C00T H00L 109.5 . . ? H00I C00T H00K 109.5 . . ? H00I C00T H00L 109.5 . . ? H00K C00T H00L 109.5 . . ? O8 C00U H00Q 109.5 . . ? O8 C00U H00S 109.5 . . ? O8 C00U H00T 109.5 . . ? H00Q C00U H00S 109.5 . . ? H00Q C00U H00T 109.5 . . ? H00S C00U H00T 109.5 . . ? O00C C00V O9 122.5(7) . . ? O00C C00V C00W 123.5(7) . . ? O9 C00V C00W 114.0(8) . . ? C00V C00W H00U 109.5 . . ? C00V C00W H00V 109.5 . . ? C00V C00W H00W 109.5 . . ? H00U C00W H00V 109.5 . . ? H00U C00W H00W 109.5 . . ? H00V C00W H00W 109.5 . . ? O9 C00X H00X 109.5 . . ? O9 C00X H00Y 109.5 . . ? O9 C00X H 109.5 . . ? H00X C00X H00Y 109.5 . . ? H00X C00X H 109.5 . . ? H00Y C00X H 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S001 C00N 1.802(5) . ? S001 C00Q 1.853(5) . ? Na02 O003 2.606(4) . ? Na02 O004 2.351(4) 4_456 ? Na02 O005 2.313(4) . ? Na02 O006 2.362(4) 3_656 ? Na02 O8 2.336(5) . ? Na02 N00A 2.508(5) 3_656 ? Na02 C00D 2.770(5) . ? O003 C00D 1.247(6) . ? O004 C00E 1.201(6) . ? O005 C00D 1.257(6) . ? O006 C00K 1.222(6) . ? O007 H007 0.8400 . ? O007 C00H 1.357(6) . ? N008 C00E 1.377(6) . ? N008 C00F 1.462(6) . ? N008 C00N 1.470(6) . ? O8 H8 0.848(14) . ? O8 C00U 1.423(7) . ? N00A H00A 0.9100 . ? N00A H00B 0.9100 . ? N00A C00O 1.477(6) . ? N00B H00C 0.8800 . ? N00B C00J 1.430(6) . ? N00B C00K 1.351(6) . ? O00C C00V 1.263(9) . ? C00D C00F 1.540(7) . ? C00E C00J 1.536(7) . ? C00F H00F 1.0000 . ? C00F C00Q 1.565(6) . ? C00G H00G 0.9500 . ? C00G C00I 1.383(7) . ? C00G C00P 1.380(7) . ? C00H C00P 1.387(7) . ? C00H C00R 1.393(7) . ? C00I C00M 1.398(7) . ? C00I C00O 1.510(7) . ? C00J H00J 1.0000 . ? C00J C00N 1.552(7) . ? C00K C00O 1.527(7) . ? O9 C00V 1.295(9) . ? O9 C00X 1.454(8) . ? C00M H00M 0.9500 . ? C00M C00R 1.386(7) . ? C00N H00N 1.0000 . ? C00O H00O 1.0000 . ? C00P H00P 0.9500 . ? C00Q C00S 1.523(7) . ? C00Q C00T 1.529(7) . ? C00R H00R 0.9500 . ? C00S H00D 0.9800 . ? C00S H00E 0.9800 . ? C00S H00H 0.9800 . ? C00T H00I 0.9800 . ? C00T H00K 0.9800 . ? C00T H00L 0.9800 . ? C00U H00Q 0.9800 . ? C00U H00S 0.9800 . ? C00U H00T 0.9800 . ? C00V C00W 1.480(10) . ? C00W H00U 0.9800 . ? C00W H00V 0.9800 . ? C00W H00W 0.9800 . ? C00X H00X 0.9800 . ? C00X H00Y 0.9800 . ? C00X H 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Na02 O003 C00D O005 7.4(5) . . . . ? Na02 O003 C00D C00F -169.8(4) . . . . ? Na02 O004 C00E N008 139.0(5) 4_556 . . . ? Na02 O004 C00E C00J -37.1(9) 4_556 . . . ? Na02 O005 C00D O003 -8.4(5) . . . . ? Na02 O005 C00D C00F 168.8(4) . . . . ? Na02 O006 C00K N00B 176.9(3) 3_646 . . . ? Na02 O006 C00K C00O -4.4(6) 3_646 . . . ? Na02 N00A C00O C00I 85.6(4) 3_646 . . . ? Na02 N00A C00O C00K -32.1(4) 3_646 . . . ? Na02 C00D C00F N008 75.5(18) . . . . ? Na02 C00D C00F C00Q -43.4(18) . . . . ? O003 C00D C00F N008 -161.1(4) . . . . ? O003 C00D C00F C00Q 80.0(5) . . . . ? O004 C00E C00J N00B 41.3(8) . . . . ? O004 C00E C00J C00N 164.0(6) . . . . ? O005 C00D C00F N008 21.6(6) . . . . ? O005 C00D C00F C00Q -97.3(5) . . . . ? O006 C00K C00O N00A 26.0(6) . . . . ? O006 C00K C00O C00I -94.5(6) . . . . ? O007 C00H C00P C00G -177.7(5) . . . . ? O007 C00H C00R C00M 177.9(5) . . . . ? N008 C00E C00J N00B -135.8(4) . . . . ? N008 C00E C00J C00N -13.0(4) . . . . ? N008 C00F C00Q S001 30.8(4) . . . . ? N008 C00F C00Q C00S 148.2(4) . . . . ? N008 C00F C00Q C00T -87.1(5) . . . . ? N00B C00J C00N S001 28.8(6) . . . . ? N00B C00J C00N N008 132.0(5) . . . . ? N00B C00K C00O N00A -155.3(4) . . . . ? N00B C00K C00O C00I 84.3(5) . . . . ? C00D C00F C00Q S001 154.0(3) . . . . ? C00D C00F C00Q C00S -88.6(5) . . . . ? C00D C00F C00Q C00T 36.1(6) . . . . ? C00E N008 C00F C00D 119.7(5) . . . . ? C00E N008 C00F C00Q -117.7(5) . . . . ? C00E N008 C00N S001 103.5(3) . . . . ? C00E N008 C00N C00J -13.6(4) . . . . ? C00E C00J C00N S001 -91.0(4) . . . . ? C00E C00J C00N N008 12.2(3) . . . . ? C00F N008 C00E O004 -36.5(8) . . . . ? C00F N008 C00E C00J 140.9(4) . . . . ? C00F N008 C00N S001 -30.4(5) . . . . ? C00F N008 C00N C00J -147.5(4) . . . . ? C00G C00I C00M C00R 2.0(8) . . . . ? C00G C00I C00O N00A 134.7(5) . . . . ? C00G C00I C00O C00K -107.7(5) . . . . ? C00I C00G C00P C00H -0.1(8) . . . . ? C00I C00M C00R C00H -0.3(8) . . . . ? C00J N00B C00K O006 3.0(7) . . . . ? C00J N00B C00K C00O -175.8(4) . . . . ? C00K N00B C00J C00E -170.9(4) . . . . ? C00K N00B C00J C00N 87.8(6) . . . . ? C00M C00I C00O N00A -48.4(6) . . . . ? C00M C00I C00O C00K 69.2(6) . . . . ? C00N S001 C00Q C00F -42.3(3) . . . . ? C00N S001 C00Q C00S -161.2(4) . . . . ? C00N S001 C00Q C00T 78.0(4) . . . . ? C00N N008 C00E O004 -163.6(6) . . . . ? C00N N008 C00E C00J 13.7(4) . . . . ? C00N N008 C00F C00D -123.4(4) . . . . ? C00N N008 C00F C00Q -0.8(5) . . . . ? C00O C00I C00M C00R -175.1(5) . . . . ? C00P C00G C00I C00M -1.8(8) . . . . ? C00P C00G C00I C00O 175.3(5) . . . . ? C00P C00H C00R C00M -1.6(9) . . . . ? C00Q S001 C00N N008 40.9(3) . . . . ? C00Q S001 C00N C00J 134.8(4) . . . . ? C00R C00H C00P C00G 1.8(8) . . . . ? C00X O9 C00V O00C 2.3(10) . . . . ? C00X O9 C00V C00W -178.2(6) . . . . ?