#------------------------------------------------------------------------------ #$Date: 2019-09-11 06:45:41 +0300 (Wed, 11 Sep 2019) $ #$Revision: 218154 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021771.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021771 loop_ _publ_author_name 'Krawczyk, Marta S.' 'Majerz, Irena' _publ_section_title ; The Na---O bond in sodium fenamate ; _journal_coeditor_code WF5146SUP1 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_paper_doi 10.1107/S2052520619009065 _journal_volume 75 _journal_year 2019 _chemical_formula_moiety 'C13 H14 N Na O4, H2 O' _chemical_formula_sum 'C13 H16 N Na O5' _chemical_formula_weight 289.26 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90.00(3) _cell_angle_beta 105.12(3) _cell_angle_gamma 90.00(3) _cell_formula_units_Z 4 _cell_length_a 6.059(3) _cell_length_b 37.243(7) _cell_length_c 6.577(3) _cell_measurement_reflns_used 3722 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 67.96 _cell_measurement_theta_min 2.37 _cell_volume 1432.8(10) _computing_cell_refinement ; 'CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37)' ; _computing_data_collection ; 'CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37)' ; _computing_data_reduction ; 'CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37)' ; _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Xcalibur with CCD Onyx detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_unetI/netI 0.0237 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 4755 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 68.000 _diffrn_reflns_theta_max 68.078 _diffrn_reflns_theta_min 2.373 _diffrn_source 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.120 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_correction_T_min 0.918 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.341 _exptl_crystal_description block _exptl_crystal_F_000 608 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.690 _exptl_crystal_size_min 0.440 _refine_diff_density_max 0.31 _refine_diff_density_min -0.47 _refine_diff_density_rms 0.105 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 184 _refine_ls_number_reflns 2603 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0656 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+0.2705P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1779 _refine_ls_wR_factor_ref 0.1814 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2331 _reflns_number_total 2603 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wf5146sup1.cif _cod_data_source_block I _cod_database_code 2021771 _shelx_shelxl_version_number 2014/7 _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_min 0.487 _shelx_estimated_absorpt_t_max 0.638 _shelx_res_file ; fennaa.res created by SHELXL-2014/7 TITL fenna in P2(1)/n CELL 1.5418 6.059 37.243 6.577 90.00 105.12 90.00 ZERR 4.00 0.003 0.007 0.003 0.03 0.03 0.03 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O NA UNIT 52 64 4 20 4 acta 136 L.S. 10 BOND $H EQIV $1 -x+1, -y+2, -z+1 EQIV $2 x-1, y, z EQIV $3 x, y, z-1 HTAB N1 O2 HTAB O1W O3W_$1 HTAB O1W O1_$2 HTAB O2W O3W_$2 HTAB O3W O2 HTAB O3W O1_$3 FMAP 2 PLAN 20 HTAB 2 CONF SIZE 0.75 0.69 0.44 WGHT 0.135500 0.270500 FVAR 10.79891 NA 5 0.573497 0.984514 0.762977 11.00000 0.03228 0.05028 = 0.03027 -0.00400 0.00477 0.00503 O1 4 0.881649 0.941853 0.803420 11.00000 0.03555 0.03889 = 0.03096 -0.00598 0.00467 0.00214 O2 4 0.728500 0.911401 0.512050 11.00000 0.03084 0.04682 = 0.03289 -0.00720 -0.00209 0.00712 N1 3 0.915448 0.850526 0.439106 11.00000 0.03250 0.05450 = 0.05269 -0.02457 -0.00379 0.00895 H1N 2 0.795826 0.862834 0.431811 11.00000 -1.20000 C1 1 0.885767 0.916302 0.677169 11.00000 0.02777 0.03269 = 0.02361 0.00184 0.00689 -0.00207 C2 1 1.088311 0.891733 0.722969 11.00000 0.02724 0.03420 = 0.02637 0.00295 0.00421 -0.00023 C3 1 1.101041 0.861148 0.598414 11.00000 0.02899 0.03823 = 0.03125 -0.00147 0.00292 -0.00058 C4 1 1.304135 0.840858 0.646122 11.00000 0.03696 0.04115 = 0.04358 -0.00281 0.00311 0.00904 AFIX 43 H4 2 1.314820 0.820738 0.565479 11.00000 -1.20000 AFIX 0 C5 1 1.487410 0.850348 0.810503 11.00000 0.03149 0.05179 = 0.04867 0.00821 0.00089 0.01001 AFIX 43 H5 2 1.621311 0.836913 0.837604 11.00000 -1.20000 AFIX 0 C6 1 1.473644 0.879616 0.935040 11.00000 0.03131 0.05476 = 0.03839 0.00275 -0.00760 0.00073 AFIX 43 H6 2 1.596287 0.885624 1.047819 11.00000 -1.20000 AFIX 0 C7 1 1.276492 0.899891 0.890900 11.00000 0.03885 0.03912 = 0.03056 0.00017 -0.00071 -0.00169 AFIX 43 H7 2 1.268398 0.919607 0.975436 11.00000 -1.20000 AFIX 0 C8 1 0.907445 0.822174 0.297002 11.00000 0.03262 0.03496 = 0.03422 -0.00395 0.00193 0.00317 C9 1 0.731795 0.797164 0.269040 11.00000 0.04207 0.04969 = 0.04290 -0.00567 0.01394 -0.00590 AFIX 43 H9 2 0.629031 0.798392 0.352019 11.00000 -1.20000 AFIX 0 C10 1 0.708808 0.770640 0.119753 11.00000 0.05700 0.04031 = 0.05724 -0.00825 0.01089 -0.01070 AFIX 43 H10 2 0.589539 0.754229 0.101447 11.00000 -1.20000 AFIX 0 C11 1 0.861116 0.768134 -0.003269 11.00000 0.06182 0.04388 = 0.04515 -0.01246 0.00720 0.00998 AFIX 43 H11 2 0.845671 0.750036 -0.103435 11.00000 -1.20000 AFIX 0 C12 1 1.036206 0.792711 0.023841 11.00000 0.04839 0.06177 = 0.04293 -0.00528 0.01610 0.01203 AFIX 43 H12 2 1.139789 0.791110 -0.058160 11.00000 -1.20000 AFIX 0 C13 1 1.059188 0.819668 0.171544 11.00000 0.03639 0.04588 = 0.04813 -0.00061 0.01034 -0.00175 AFIX 43 H13 2 1.177028 0.836285 0.187318 11.00000 -1.20000 AFIX 0 O1W 4 0.241086 0.992815 0.883029 11.00000 0.03135 0.04595 = 0.04350 -0.00581 0.00626 -0.00320 AFIX 3 H1W1 2 0.174863 1.012162 0.828166 11.00000 -1.50000 H1W2 2 0.134826 0.976941 0.861340 11.00000 -1.50000 AFIX 0 O2W 4 0.400862 0.961762 0.418406 11.00000 0.03431 0.04392 = 0.04339 -0.00340 -0.00042 0.00182 AFIX 3 H2W1 2 0.492343 0.943720 0.436769 11.00000 -1.50000 H2W2 2 0.266894 0.952405 0.374386 11.00000 -1.50000 AFIX 0 O3W 4 0.953939 0.940914 0.229665 11.00000 0.04256 0.05958 = 0.03009 -0.00101 0.00516 -0.00751 AFIX 3 H3W1 2 0.888481 0.926242 0.296183 11.00000 -1.50000 H3W2 2 0.932921 0.931780 0.106201 11.00000 -1.50000 AFIX 0 HKLF 4 REM fenna in P2(1)/n REM R1 = 0.0656 for 2331 Fo > 4sig(Fo) and 0.0689 for all 2603 data REM 184 parameters refined using 0 restraints END WGHT 0.1359 0.2664 REM Instructions for potential hydrogen bonds HTAB N1 O2 HTAB O1W O3W_$1 HTAB O1W O1_$2 HTAB O2W O3W_$2 HTAB O3W O2 HTAB O3W O1_$3 REM Highest difference peak 0.309, deepest hole -0.471, 1-sigma level 0.105 Q1 1 0.6473 0.9612 0.3077 11.00000 0.05 0.31 Q2 1 0.4399 0.8975 0.5794 11.00000 0.05 0.31 Q3 1 1.3928 0.8754 0.4215 11.00000 0.05 0.29 Q4 1 0.3476 0.9878 0.7607 11.00000 0.05 0.29 Q5 1 0.8403 0.9865 0.6466 11.00000 0.05 0.29 Q6 1 0.8485 0.8977 0.0052 11.00000 0.05 0.26 Q7 1 1.2305 0.8546 0.3055 11.00000 0.05 0.25 Q8 1 0.0000 1.0000 0.5000 10.50000 0.05 0.25 Q9 1 0.6842 0.9365 0.8667 11.00000 0.05 0.25 Q10 1 0.5217 0.8636 0.4318 11.00000 0.05 0.24 Q11 1 0.4936 0.9040 0.5189 11.00000 0.05 0.24 Q12 1 0.4464 0.9868 0.8783 11.00000 0.05 0.24 Q13 1 0.4843 0.9247 0.6951 11.00000 0.05 0.24 Q14 1 1.2222 0.7996 -0.0836 11.00000 0.05 0.24 Q15 1 1.1954 0.8451 -0.0583 11.00000 0.05 0.23 Q16 1 0.4076 0.8207 0.3351 11.00000 0.05 0.23 Q17 1 0.4060 0.9700 1.0383 11.00000 0.05 0.23 Q18 1 0.8522 0.8002 0.3155 11.00000 0.05 0.23 Q19 1 0.9410 0.7961 -0.3292 11.00000 0.05 0.22 Q20 1 1.3521 0.8446 0.0898 11.00000 0.05 0.22 ; _shelx_res_checksum 10276 _shelx_hkl_file ; 0 0 1 166.221 47.3459 1 0 0 -1 324.941 39.1635 0 0 0 -2 185169. 1994.78 0 0 0 2 180097. 2475.29 1 0 0 -3 739.923 122.690 0 0 0 3 42.5314 145.232 1 0 0 4 68467.1 651.167 1 0 0 5 72.9718 153.457 1 0 0 -5 57.4280 154.683 5 0 0 -6 16099.2 339.372 5 0 0 -7-3.39012 162.542 5 0 1 -1 7559.96 84.5370 0 0 -1 1 6954.36 97.8857 1 0 1 1 6909.57 109.439 1 0 -1 2 2549.67 108.904 1 0 1 2 2183.33 100.618 1 0 -1 -2 2433.14 72.1736 0 0 -1 -3 154469. 618.060 0 0 1 3 158472. 782.026 1 0 -1 4 1559.73 162.400 1 0 1 4 1770.79 193.339 1 0 1 -5 3514.48 189.798 5 0 -1 -5 3424.98 172.068 5 0 1 5 3121.83 233.355 1 0 -1 5 2755.54 227.615 1 0 -1 -6 10148.2 294.991 5 0 1 -6 10402.8 296.608 5 0 1 -7 3033.25 193.716 5 0 -1 -7 3033.61 185.499 5 0 2 0 126087. 917.763 1 0 -2 1 169617. 1718.37 1 0 2 1 173916. 1931.22 1 0 -2 2 243947. 2957.60 1 0 2 2 254790. 3135.30 1 0 -2 -3 11136.7 182.315 0 0 2 3 11015.4 263.315 1 0 -2 3 11210.3 251.394 1 0 2 4 13939.4 339.054 1 0 -2 4 12981.1 304.271 1 0 -2 5 9517.18 314.188 1 0 -2 -5 11482.2 251.663 5 0 2 5 9930.79 344.910 1 0 2 -5 11667.3 252.020 5 0 -2 -6 46958.5 493.991 5 0 2 -6 46805.7 491.752 5 0 2 -7 44.3095 172.009 5 0 -2 -7 124.587 165.304 5 0 3 0 90.0647 25.6495 1 0 3 1 18622.1 190.675 1 0 -3 1 16947.7 153.802 1 0 3 2 193666. 2876.26 1 0 -3 2 183678. 2599.86 1 0 3 3 128875. 723.540 1 0 -3 3 128831. 701.806 1 0 -3 4 45734.0 536.455 1 0 3 4 46436.6 558.838 1 0 3 -5 4854.61 207.819 5 0 3 5 4363.10 264.549 1 0 -3 -5 5101.75 215.466 5 0 3 -6 6029.04 261.698 5 0 -3 -6 6286.99 265.677 5 0 -3 -7 9746.31 237.422 5 0 3 -7 10184.8 246.824 5 0 4 0 47853.7 204.438 1 0 4 1 497637. 3846.22 1 0 -4 1 492096. 3362.55 1 0 4 2 46625.8 382.476 1 0 -4 2 43834.9 342.400 1 0 -4 3 44763.7 436.096 1 0 4 3 46112.3 463.382 1 0 4 4 19780.3 392.595 1 0 -4 4 19040.8 363.136 1 0 4 -5 721.043 167.675 5 0 4 5 636.425 204.176 1 0 -4 -5 960.665 159.165 5 0 -4 5 593.703 170.339 1 0 -4 -6 8450.21 281.425 5 0 4 -6 8700.67 289.943 5 0 4 -7 11015.0 260.915 5 0 -4 -7 10024.4 234.493 5 0 5 0 104.231 57.9877 1 0 5 1 322070. 3237.08 1 0 -5 2 51072.5 387.715 1 0 5 2 54484.9 436.424 1 0 -5 3 2004.85 172.593 1 0 -5 -3 1666.03 91.0302 0 0 5 4 2458.87 218.891 1 0 -5 4 1025.57 167.189 1 0 5 5 33962.5 610.496 1 0 5 -5 35181.1 371.995 5 0 -5 -5 34331.7 383.814 7 0 -5 -6 7105.25 268.320 5 0 5 -6 7630.54 284.655 5 0 -5 -7 6751.99 205.257 5 0 5 -7 7365.50 229.989 5 0 6 0 51686.1 267.634 1 0 6 1 609711. 4640.67 1 0 6 2 239996. 3649.20 1 0 -6 2 242594. 3427.92 1 0 6 3 74373.0 626.974 1 0 -6 3 74243.5 585.673 1 0 -6 4 28623.0 444.791 1 0 6 4 30133.8 493.400 1 0 -6 -5 5635.33 202.013 7 0 6 5 6009.13 317.215 1 0 6 -5 6047.57 216.180 5 0 6 -6 21304.8 359.116 5 0 -6 -6 19972.2 341.436 5 0 6 -7 1601.75 193.212 5 0 -6 -7 1330.11 157.212 5 0 7 0 128.390 87.8592 1 0 7 1 111717. 528.840 1 0 7 2 129793. 721.617 1 0 -7 3 17323.5 323.741 1 0 7 3 18090.4 365.208 1 0 7 4 16224.0 388.289 1 0 -7 -5 5504.95 216.088 7 0 7 5 5661.74 296.732 1 0 7 -5 5898.55 211.883 5 0 -7 -6 28671.3 380.871 5 0 7 -6 30261.5 401.787 5 0 -7 -7 55.2273 133.708 5 0 8 0 16592.6 223.984 1 0 8 1 39965.9 347.586 1 0 8 2 258989. 4158.79 1 0 8 3 113138. 817.966 1 0 8 4 44020.7 589.258 1 0 8 5 2511.54 262.849 1 0 -8 -5 2612.03 180.778 7 0 8 -6 37564.3 428.774 5 0 -8 -6 35446.1 410.958 5 0 -8 -7 5669.33 175.090 5 0 9 0 93.5884 89.2099 1 0 9 1 659321. 5542.23 1 0 9 2 139882. 794.434 1 0 9 3 58706.7 621.467 1 0 9 4 2837.55 222.801 1 0 9 -4 2425.33 124.636 5 0 -9 -4 2463.62 136.817 7 0 -9 -5 89162.4 609.209 7 0 9 -5 89612.6 554.394 5 0 9 -6 28028.9 389.142 5 0 -9 -6 26872.2 363.598 5 0 -9 -7 5110.11 169.541 5 0 10 0 946.269 115.408 1 0 10 1 191802. 3117.21 1 0 10 2-33.2989 187.540 1 0 10 3 163522. 1012.12 1 0 -10 -4 30161.8 312.660 7 0 10 -4 28667.6 266.719 5 0 10 -5 35945.7 370.143 5 0 -10 -5 35691.5 412.418 7 0 10 -6 130.953 219.406 5 0 -10 -6 125.389 186.124 5 0 -10 -7 8791.74 180.758 5 0 11 0 48.2306 110.215 1 0 11 -1 303.615 104.178 1 0 11 1 262.201 110.318 1 0 11 2 133713. 812.545 1 0 11 3 11726.2 343.798 1 0 -11 -4 1070.56 132.904 7 0 11 4 1171.08 208.013 1 0 11 -4 1107.71 117.544 5 0 -11 -5 191942. 891.617 7 0 11 -5 186789. 779.956 5 0 11 -6 10580.3 295.992 5 0 -11 -6 9734.08 260.706 5 0 -11 -7 569.599 118.977 5 0 12 0 114380. 614.304 1 0 12 -1 84712.5 540.201 1 0 12 1 79329.2 563.565 1 0 12 2 37128.9 476.585 1 0 12 3 91.9647 221.316 1 0 12 -4 921.167 99.3394 5 0 -12 -4 924.552 135.506 7 0 12 4 1057.46 185.745 1 0 -12 -5 77269.2 585.286 7 0 12 -5 75844.5 516.408 5 0 -12 -6 34328.8 387.779 5 0 -12 -7 24524.1 243.583 5 0 13 0 186.930 126.838 1 0 13 1 2069.85 171.840 1 0 13 -1 2166.85 157.426 1 0 13 2 74.0529 226.051 1 0 13 3 43810.8 579.855 1 0 -13 -4 12178.4 234.457 7 0 13 -4 11582.7 199.598 5 0 13 -5 169.957 183.273 5 0 13 5-15.6640 185.357 1 0 -13 -5 62.8657 177.350 7 0 -13 -6 5512.26 211.051 5 0 -13 -7 2908.55 123.112 5 0 14 0 115806. 700.967 1 0 14 -1 457296. 5309.69 1 0 14 1 450794. 5608.70 1 0 14 2 605.158 208.226 1 0 14 3 98644.5 852.120 1 0 14 4 2172.75 217.548 1 0 -14 -4 2155.31 149.842 7 0 14 -4 1760.37 122.943 5 0 14 -5 11485.5 262.124 5 0 -14 -5 11512.5 280.470 7 0 -14 -6 132.030 165.772 5 0 -14 -7 3307.90 119.046 5 0 15 0 541.901 198.788 1 0 15 -1 43492.7 456.148 1 0 15 1 41651.7 480.786 1 0 15 2 6825.48 303.848 1 0 15 3 4361.32 272.901 1 0 15 -4 5694.82 172.680 5 0 -15 -4 5833.20 197.521 7 0 15 5 16246.9 454.457 1 0 -15 -5 19820.4 347.364 7 0 -15 -6 842.305 155.799 5 0 -15 -7 2304.97 103.647 5 0 16 0 17249.0 357.265 1 0 16 1 221011. 4238.42 1 0 16 -1 223206. 1023.54 1 0 16 2 233111. 1201.35 1 0 16 -2 247633. 1159.92 1 0 16 3 488.728 213.977 1 0 -16 -4 1168.60 163.395 7 0 16 4 1305.65 235.394 1 0 -16 -5 989.335 205.088 7 0 -16 -6 4834.17 193.155 5 0 -16 -6 4540.96 218.967 7 0 -16 -7 1559.96 89.8970 5 0 17 0 1371.58 251.648 1 0 17 -1 565742. 6616.39 1 0 17 1 572097. 7047.83 1 0 17 -2 241.543 186.040 1 0 17 2 151.236 224.664 1 0 17 -3 11797.8 314.696 1 0 17 3 11705.6 355.404 1 0 -17 -4 18876.2 300.663 7 0 17 4 18894.7 469.415 1 0 -17 -5 177.786 184.303 7 0 -17 -6 1319.26 176.381 7 0 -17 -6 1209.58 146.560 5 0 -17 -7 39.7399 65.3553 5 0 -17 7 99.6583 80.2564 6 0 18 0 62395.6 646.854 1 0 18 -1 1558.02 205.911 1 0 18 1 1759.66 237.790 1 0 18 -2 102398. 795.012 1 0 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156.461 6 4 -1 4 662.750 152.814 6 4 -1 5-65.3926 93.8537 6 4 -2 -7 779.832 82.9427 4 4 2 -6 10198.0 230.132 4 4 -2 -6 9792.94 225.859 4 4 2 -5 3057.40 204.477 4 4 -2 -5 2870.17 203.286 4 4 2 -4 2631.96 290.739 0 4 2 -4 2856.13 169.599 4 4 -2 -4 2965.42 154.788 4 4 -2 -4 2523.77 120.260 3 4 2 -4 3297.33 149.902 3 4 -2 -4 2622.17 256.281 0 4 -2 -3 90954.4 862.321 0 4 2 -3 83478.7 449.185 4 4 -2 -3 84010.9 446.909 4 4 2 -3 93726.1 880.520 0 4 -2 -3 77933.5 441.978 3 4 2 -3 82772.6 488.878 3 4 -2 -2 24764.3 442.411 0 4 2 -2 25937.3 444.852 0 4 2 -1 210.376 139.389 0 4 -2 -1 21.1453 137.994 0 4 2 0 4673.65 128.039 3 4 -2 0 4652.36 126.718 3 4 2 0 4396.16 145.962 8 4 2 1 24499.7 301.435 6 4 -2 1 23351.1 304.360 8 4 -2 1 25292.3 308.427 6 4 2 1 24194.4 316.165 8 4 2 2 58197.4 527.268 6 4 -2 2 57567.6 520.049 6 4 2 3 9027.34 259.641 6 4 -2 3 8327.68 256.171 6 4 2 3 8093.24 253.861 8 4 2 4 15533.7 281.471 6 4 -2 4 15236.6 279.683 6 4 -2 5 2.30384 89.1428 6 4 -3 -7 3487.64 104.092 4 4 3 -6 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472.337 0 4 -5 -4 19149.2 238.076 2 4 5 -4 21060.8 279.313 4 4 -5 -4 21503.6 281.993 4 4 5 -4 21979.4 303.707 3 4 5 -3 53273.3 691.706 0 4 -5 -3 47973.3 346.638 2 4 5 -3 49281.9 358.355 4 4 -5 -3 49419.1 358.968 4 4 -5 -3 53756.8 714.740 0 4 5 -3 50817.6 399.017 3 4 -5 -2 19213.3 412.754 0 4 5 -2 18357.0 395.973 0 4 5 -2 20024.3 241.384 3 4 5 -1 1084.44 83.5614 3 4 5 -1 1011.55 149.711 0 4 -5 -1 1042.24 159.735 0 4 5 0 14102.9 200.246 3 4 -5 0 14411.0 196.119 3 4 5 0 13710.1 219.419 8 4 -5 1 38479.2 367.194 6 4 5 1 37703.2 387.353 8 4 5 2 39610.1 439.732 6 4 -5 2 38537.9 422.580 6 4 5 2 37304.4 445.334 8 4 5 3-16.8413 161.872 6 4 -5 3 182.210 152.392 6 4 5 3-24.9156 188.463 8 4 5 4 8408.87 217.211 6 4 -5 4 8951.11 224.859 6 4 -5 5 4735.25 135.863 6 4 -6 -7 4690.83 104.584 4 4 6 -6 2250.31 168.695 4 4 -6 -6 2145.67 157.021 4 4 -6 -5 9.17121 154.607 4 4 6 -5-31.2395 185.209 4 4 6 -4 9254.78 348.364 0 4 -6 -4 8494.11 178.357 2 4 -6 -4 8441.36 351.958 0 4 6 -4 9601.65 215.055 4 4 -6 -4 10162.3 227.485 4 4 6 -4 10416.8 229.613 3 4 -6 -3 10660.2 383.831 0 4 6 -3 10681.2 374.691 0 4 -6 -3 9301.62 172.359 2 4 6 -3 9448.77 194.309 4 4 -6 -3 9621.97 190.411 4 4 6 -3 10462.2 207.884 3 4 6 -2 19788.2 424.299 0 4 6 -2 17549.3 235.178 3 4 6 -1 2777.77 102.539 3 4 6 -1 2810.84 176.550 0 4 -6 0 81.4954 70.3851 3 4 6 0 83.4645 114.178 8 4 -6 1 65296.4 473.347 6 4 6 1 63439.1 492.748 8 4 6 2 158759. 837.730 6 4 -6 2 159800. 825.705 6 4 6 3 10850.2 267.055 6 4 -6 3 10467.7 254.311 6 4 6 3 10673.9 284.104 8 4 6 4 4149.95 171.214 6 4 -6 4 4246.19 179.470 6 4 6 5 5201.05 117.031 3 4 -6 5 4985.85 132.042 6 4 -7 -7 1181.33 76.7030 4 4 7 -6 139.594 153.965 4 4 -7 -6 38.9309 128.092 4 4 7 -5 3874.62 208.135 4 4 -7 -5 3753.66 194.577 4 4 -7 -4 2074.11 119.710 2 4 7 -4 2408.92 170.629 4 4 -7 -4 2259.85 168.176 4 4 7 -4 2626.58 175.508 3 4 -7 -4 1840.00 258.346 0 4 7 -4 2069.61 243.723 0 4 7 -3 103.436 111.651 3 4 -7 -3-76.0460 186.746 0 4 7 -3 279.337 244.862 0 4 -7 -3 6.16424 85.9942 2 4 7 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8 -1 18984.9 228.966 3 -4 8 0 13299.9 440.410 1 4 8 0 12996.6 198.422 3 4 -8 0 13322.4 190.514 3 4 8 0 13142.8 231.241 8 4 -8 1 36759.6 363.690 6 4 8 1 39182.1 409.417 8 4 -8 2 356.739 141.229 6 4 8 2 350.581 207.141 8 4 8 3 268.354 137.815 6 4 8 3 326.688 191.459 8 4 -8 4 35411.8 362.002 6 4 -8 5-18.5710 74.3737 6 4 8 5 38.1515 51.8803 3 4 -9 -7 2112.27 79.7379 4 4 -9 -6 1191.59 131.104 4 4 9 -5 4671.90 204.188 4 4 -9 -5 4431.77 190.324 4 4 -9 -4 34797.9 342.697 2 4 9 -4 35075.3 362.539 4 4 -9 -4 35751.0 361.682 4 4 -9 -4 29473.6 544.236 0 4 9 -4 38218.2 416.184 3 4 9 -4 31546.0 597.725 0 4 9 -3 148.598 125.373 3 4 9 -3 149.044 247.912 0 4 9 -3 160.361 134.197 4 4 -9 -3 112.306 103.381 2 4 9 -2 36117.3 297.921 4 4 9 -2 36428.0 321.493 3 4 9 -1 283.141 82.3955 3 -4 9 0 6931.74 362.368 1 4 9 0 7044.86 159.935 3 4 -9 0 6619.70 144.970 3 4 9 0 6726.80 184.602 8 4 9 1 12464.2 223.285 3 4 -9 1 11496.5 216.842 6 4 9 1 11997.8 262.055 8 4 -9 2 37053.8 407.708 6 4 9 2 37383.4 447.072 8 4 -9 3 48665.3 455.509 6 4 9 3 52338.3 510.471 8 4 -9 4 12179.8 229.083 6 4 9 5 3205.85 71.0942 3 4 -9 5 5122.53 118.623 6 4 -10 -7 40.7034 60.6259 4 4 -10 -6 116.267 119.352 4 4 10 -5 1892.22 180.166 4 4 -10 -5 1664.97 165.155 4 4 -10 -4 16294.1 255.222 2 4 10 -4 16550.5 269.773 4 4 -10 -4 16357.2 272.140 4 4 -10 -3 12651.4 222.176 2 4 10 -3 10913.0 207.030 4 4 -10 -3 11122.6 205.009 4 4 10 -3 12359.9 245.353 3 4 10 -3 10837.0 367.440 0 4 10 -2 14176.5 200.363 4 4 -10 -2 13392.4 189.506 4 4 10 -2 14740.1 215.228 3 4 10 -1 623.355 93.8713 3 4 10 0 100151. 529.511 3 4 -10 0 98587.8 495.029 3 4 10 0 100180. 563.365 8 -4 10 0 102422. 1136.55 1 4 -10 1 7566.84 187.232 6 4 10 1 7375.59 227.297 8 4 -10 2 110443. 673.206 6 4 10 2 113394. 726.836 8 4 -10 3 1305.84 150.841 6 4 10 3 1538.94 209.239 8 4 -10 4 486.742 119.116 6 4 10 4 446.056 121.719 8 4 -10 5 250.148 59.5308 7 4 -11 -7 575.813 61.5232 4 4 -11 -6 2137.33 133.870 4 4 -11 -5 199.355 152.670 4 4 11 -5 337.694 172.398 4 4 -11 -4 44300.4 395.672 2 4 11 -4 42210.8 387.132 4 4 -11 -4 43703.5 400.726 4 4 11 -3 592.034 136.940 3 4 11 -3 182.827 138.432 4 4 -11 -3 202.222 108.246 2 4 -11 -3 204.714 128.054 4 4 11 -2 12415.1 202.031 4 4 -11 -2 11378.6 178.046 4 4 11 -2 12671.9 206.506 3 4 11 -1 683.600 95.8226 3 -4 11 1 657.308 193.928 1 4 11 -1 593.951 97.7014 8 4 11 0 68576.3 467.548 8 -4 11 0 69842.2 948.675 1 4 -11 1 9138.17 194.638 6 4 11 1 8732.29 234.153 8 4 -11 2 83141.4 582.267 6 4 11 2 87612.0 643.356 8 4 -11 3 74229.1 533.320 6 4 11 3 77963.4 588.885 8 4 11 4 25085.1 257.293 3 4 -11 4 24215.7 286.824 6 4 -12 -7 678.194 60.7702 4 4 -12 -6 3304.58 94.9526 5 4 -12 -6 4341.14 150.694 4 4 -12 -5 237.063 149.452 4 4 12 -4 53753.6 438.115 4 4 -12 -4 52026.5 429.248 4 4 -12 -3 4206.86 169.164 2 4 12 -3 3803.88 177.605 4 4 -12 -3 4046.49 173.511 4 4 12 -3 4210.00 182.459 3 4 12 -2 14011.3 214.175 4 4 12 -2 13529.5 218.586 3 -4 12 1 51944.4 781.384 1 4 12 -1 54505.8 398.816 3 4 12 0 6512.12 159.836 3 -4 12 0 6629.71 369.434 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39169.9 387.615 4 4 -17 -3 41414.1 397.175 2 4 17 -3 40690.0 411.285 3 4 17 -2 4396.52 148.861 3 -4 17 1 2139.71 317.691 1 4 17 -1 2381.05 109.482 3 -4 17 0 15871.1 481.626 1 4 17 0 17691.2 228.731 3 4 -17 1 668.462 95.9966 7 4 17 1 617.203 89.2286 3 -4 17 -1 648.102 267.977 1 4 -17 2 19880.8 250.782 7 4 17 2 19732.6 229.986 3 4 -17 3 4612.35 156.818 7 4 -17 3 4274.44 136.852 6 4 -17 4 62.7968 91.6717 7 4 17 4 39.5072 100.577 8 4 -18 -6 171.524 94.6744 4 4 -18 -5 11243.5 220.755 4 4 -18 -4 99649.4 605.419 2 4 -18 -4 96300.7 572.572 4 4 -18 -3 42069.2 400.516 2 4 18 -3 40865.3 404.660 3 4 -18 -2 1056.56 126.517 2 4 18 -2 1414.61 121.436 3 -4 18 1 36948.5 767.995 1 4 18 -1 32472.7 290.284 3 4 18 0 399.370 85.6145 3 -4 18 0 407.843 230.433 1 -4 18 -1 2061.97 285.613 1 4 18 1 2502.35 107.696 3 4 -18 1 2572.76 125.775 7 4 -18 2 1957.02 127.017 7 4 18 2 1892.51 93.3017 3 4 -18 3 7949.29 179.830 7 4 -18 3 6862.65 147.659 6 4 -18 4 6505.38 136.963 7 4 18 4 6610.70 150.123 8 4 -19 -6 4379.94 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3 4 -23 -2 909.099 131.084 2 4 -23 -1 28815.0 286.610 7 4 -23 0 2240.37 131.927 7 4 -23 1 13525.1 220.200 7 4 -23 2 5336.92 158.475 7 4 -23 3 223.317 95.4295 7 4 23 3 290.428 149.027 8 4 -24 -6 140.718 70.2728 4 4 -24 -5 828.052 129.169 4 4 -24 -4 18714.3 259.600 2 4 -24 -4 22079.8 302.797 4 4 -24 -3 12672.2 227.489 2 4 -24 -2 12353.8 226.159 2 4 -24 -1 92.7873 99.8312 7 4 -24 0 10047.5 195.243 7 4 -24 1 1261.17 123.957 7 4 -24 2 65.8589 104.983 7 4 24 3 3403.93 172.260 8 4 -24 3 2742.46 115.280 7 4 -25 -5 15454.2 216.869 4 4 -25 -4 1257.08 132.460 2 4 -25 -4 1477.94 176.149 4 4 -25 -3 8327.14 190.310 2 4 -25 -2 5361.82 167.200 2 4 -25 -1 19314.2 228.219 2 4 -25 -1 19476.8 249.083 7 4 -25 0 1679.70 126.051 7 4 -25 1 4767.66 152.915 7 4 -25 2 1644.71 123.209 7 4 25 3 938.371 138.269 8 4 -25 3 1122.06 97.8105 7 4 -26 -5 3995.98 148.643 4 4 -26 -4 1137.61 113.352 2 4 -26 -4 1308.16 167.520 4 4 -26 -3 27212.0 288.582 2 4 -26 -2 4485.72 148.787 2 4 -26 -2 3426.80 122.492 7 4 -26 -1 1932.39 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8253.42 151.404 2 4 -29 -1 8076.73 172.713 7 4 -29 0 1283.63 78.4979 2 4 -29 0 1566.70 114.281 7 4 -29 1 3064.75 121.641 7 4 29 2 21556.4 263.281 8 4 -29 2 18254.1 202.380 7 4 -30 -4 2036.59 138.452 4 4 -30 -3 2587.99 106.158 2 4 -30 -2 20884.8 213.477 2 4 -30 -2 21602.8 241.114 7 4 -30 -1 7711.74 136.240 2 4 -30 -1 8630.54 169.477 7 4 -30 0 1250.71 75.2149 2 4 -30 0 1482.04 111.911 7 4 -30 1 195.396 90.0002 7 4 -30 1 111.793 46.2233 2 4 30 2 3405.90 146.225 8 4 -30 2 2502.75 98.2660 7 4 -31 -4 6150.55 159.069 4 4 -31 -3 2365.64 93.0475 2 4 -31 -2 3432.73 105.026 2 4 -31 -2 3712.31 127.623 7 4 -31 -1 3.78541 91.0133 7 4 -31 -1 40.8483 61.6889 2 4 -31 0 7331.23 118.486 2 4 -31 0 7844.41 155.140 7 4 -31 1 3072.92 107.892 7 4 -31 2 262.731 71.7997 7 4 31 2 354.057 108.964 8 4 -32 -4 42.7738 100.806 4 4 -32 -3 5441.75 160.002 4 4 -32 -2 243.285 86.5661 7 4 -32 -2 235.516 65.5325 2 4 -32 -1 200.472 87.3351 7 4 -32 -1 124.536 57.0629 2 4 -32 0 4269.87 84.2995 2 4 -32 0 5741.87 133.550 7 4 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6547.30 175.403 3 5 0 -2 418.262 101.563 3 5 0 -2-52.3049 93.1041 4 5 0 -2 116.970 170.993 0 5 0 -1 7300.19 171.611 3 5 0 0 400.602 130.558 3 5 0 1 50901.1 484.109 3 5 0 2 68.1856 158.749 3 5 0 3 1561.00 145.593 3 5 0 4 28.3208 70.2911 3 5 1 -6 3097.56 150.412 4 5 -1 -6 3015.47 148.395 4 5 1 -5 8319.91 252.615 4 5 -1 -5 8236.35 252.732 4 5 -1 -4 385.288 121.659 3 5 1 -4 43.8993 121.767 3 5 1 -4-28.6388 159.767 4 5 -1 -4 107.074 177.061 4 5 -1 -3 288.455 109.509 3 5 1 -3 230.552 106.465 3 5 1 -3 227.736 133.012 4 5 -1 -3 108.454 136.125 4 5 1 -3 1.95038 226.480 0 5 -1 -3 150.065 194.521 0 5 1 -2 7449.40 283.333 0 5 1 -2 7888.13 161.322 4 5 -1 -2 7718.56 155.995 4 5 -1 -2 7598.14 291.197 0 5 1 -2 9010.89 186.673 3 5 -1 -2 9180.10 186.668 3 5 1 -1 10202.9 195.237 3 5 -1 -1 11290.2 205.036 3 5 1 0 42270.7 397.971 3 5 -1 0 45668.1 413.176 3 5 1 1 81088.0 597.890 3 5 -1 1 81313.6 594.960 3 5 1 2 11010.1 267.744 3 5 -1 2 10676.2 260.596 3 5 1 3 7394.80 197.606 3 5 -1 3 7332.42 192.389 3 5 1 4 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5265.10 313.244 0 5 4 -3 7453.28 197.504 3 5 4 -2 55.9095 102.520 3 5 -4 -2-124.822 184.831 0 5 4 -2-83.0450 180.229 0 5 4 -2 64.2519 99.2819 4 5 -4 -2-26.1239 88.5405 4 5 4 -1 698.968 122.308 3 5 -4 -1 763.167 103.200 3 5 4 0 7442.81 206.806 3 5 -4 0 7540.25 199.338 3 5 4 1 53695.2 495.019 3 5 -4 1 54373.6 485.491 3 5 4 1 52543.5 554.277 8 5 4 2 3022.60 190.726 3 5 -4 2 2658.81 182.566 3 5 4 3 2502.49 146.182 3 5 -4 3 2388.12 142.149 3 5 4 4 6077.56 121.526 3 5 -4 4 6019.78 120.746 3 5 5 -6 3137.51 160.302 4 5 -5 -6 2940.10 144.592 4 5 5 -5 1185.53 196.694 4 5 -5 -5 1749.06 218.033 4 5 5 -4 2310.23 184.821 4 5 -5 -4 2158.28 197.902 4 5 5 -4 2416.85 164.858 3 5 5 -3 6663.30 323.116 0 5 -5 -3 7297.43 152.337 2 5 5 -3 8868.33 205.409 4 5 -5 -3 8325.49 197.871 4 5 -5 -3 8422.95 187.739 3 5 5 -3 8672.82 203.151 3 5 -5 -3 7271.71 310.148 0 5 5 -2 452.582 108.828 3 5 -5 -2 565.123 100.944 3 5 5 -2 511.141 105.442 4 5 5 -2 449.009 159.965 0 5 -5 -2 443.832 94.7468 4 5 -5 -2 291.046 167.139 0 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133.612 8 5 -17 -6 1172.75 84.4187 4 5 -17 -5 915.920 132.682 4 5 -17 -4 1415.13 148.102 2 5 -17 -4 1220.07 164.462 4 5 -17 -3 6621.44 183.845 4 5 17 -3 6925.06 199.156 3 5 -17 -2 1308.52 99.5644 4 5 17 -2 1593.17 134.561 3 5 17 -1 22984.9 290.942 8 5 17 -1 21296.7 261.378 3 5 17 0 53.5638 99.3516 3 5 17 0 121.727 148.551 8 5 17 1 18647.6 307.425 8 5 17 1 16498.8 217.867 3 5 17 2 11367.3 253.330 8 5 17 2 8358.53 136.478 3 5 17 3 3095.65 144.279 8 5 -18 -6 1758.39 84.4585 4 5 -18 -5 2240.27 139.441 4 5 -18 -4 4923.80 183.462 2 5 -18 -4 4505.64 187.385 4 5 -18 -3 1322.63 155.598 2 5 -18 -3 1047.63 140.136 4 5 18 -3 1112.18 142.304 3 5 -18 -2 11008.9 238.097 2 5 18 -2 10234.2 209.534 3 5 18 -1 32793.9 332.844 8 5 18 -1 29868.1 293.350 3 5 18 0 468.960 96.1838 3 5 18 0 558.847 150.999 8 5 18 1 1022.52 170.909 8 5 18 1 1225.21 89.2845 3 5 18 2 8676.78 228.075 8 5 18 2 4375.80 93.8792 3 5 18 3 513.552 112.765 8 5 -19 -5 2579.68 140.324 4 5 -19 -4 3957.97 173.546 2 5 -19 -4 3636.14 174.844 4 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2416.00 162.751 8 5 21 2 1709.42 149.120 8 5 -22 -5 27.8131 98.6674 4 5 -22 -4 2719.62 146.089 2 5 -22 -4 2607.25 145.385 4 5 -22 -3 278.390 131.202 2 5 -22 -3 215.209 113.222 4 5 22 -2 79.0206 85.9406 3 5 -22 -2 93.9022 141.155 2 5 -22 -2 72.8343 74.8029 4 5 22 -1 24.9229 71.2620 3 5 22 0 728.384 130.136 8 5 22 1 108.826 134.565 8 5 22 2 15412.7 234.146 8 5 -23 -5 894.126 99.6650 4 5 -23 -4 8985.18 182.253 2 5 -23 -4 8956.78 184.790 4 5 -23 -3 1714.40 142.763 2 5 -23 -3 1509.67 121.489 4 5 -23 -2 1146.48 81.2414 4 5 23 -2 1139.24 87.9488 3 5 -23 -1 12425.8 199.172 2 5 23 -1 9737.84 149.417 3 5 23 0 2746.40 145.402 8 5 23 1 312.075 129.271 8 5 23 2 92.3465 122.346 8 5 -24 -5 7135.91 137.851 4 5 -24 -4 2905.82 130.391 2 5 -24 -4 2816.20 139.019 4 5 -24 -3 1382.18 129.345 2 5 -24 -3 1374.91 112.942 4 5 -24 -2 140.693 116.420 2 5 -24 -1 16.6215 98.8145 2 5 24 0 213.941 112.333 8 5 24 1 1387.87 132.528 8 5 24 2 70.9837 107.807 8 5 -25 -4 5130.13 131.182 2 5 -25 -4 5774.04 151.328 4 5 -25 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0 275.606 45.3648 8 5 -29 1 21.3186 32.1801 2 5 29 1 9.70652 76.4523 8 5 -30 -3 1968.45 72.0652 2 5 -30 -3 2070.40 74.7117 4 5 -30 -2 2098.12 77.6435 2 5 -30 -1 10284.3 119.451 2 5 -30 0 1714.89 57.6625 2 5 -31 -3 1089.97 43.5334 4 5 -31 -2 8756.57 108.952 2 5 -31 -1 703.435 50.1129 2 5 -31 0 252.213 32.0601 2 5 -32 -2 8552.61 95.3333 2 5 -32 -1 1175.33 45.3143 2 6 0 -5-25.6897 131.647 4 6 0 -4 403.313 138.056 4 6 0 -3 44.7794 101.801 3 6 0 -3 310.153 103.593 4 6 0 -2 12489.7 202.416 3 6 0 -1 1137.64 128.147 3 6 0 0 165351. 3008.07 3 6 0 1 47.2954 118.692 3 6 0 2 6365.41 145.050 3 6 -1 -6 3397.76 105.725 4 6 1 -5 30.4740 128.204 4 6 -1 -5 63.6808 125.022 4 6 1 -4 3004.74 154.827 4 6 -1 -4 2955.30 158.482 4 6 1 -3 35311.3 295.967 4 6 -1 -3 34663.9 291.487 4 6 -1 -3 39207.5 345.156 3 6 1 -3 39200.9 346.821 3 6 -1 -2 61.0145 95.6380 3 6 1 -2 133.850 95.7366 3 6 1 -1 632.437 125.162 3 6 -1 -1 111.753 113.851 3 6 1 0 6041.15 196.718 3 6 -1 0 5816.55 186.896 3 6 1 1 18469.8 270.859 3 6 -1 1 19214.4 272.018 3 6 1 2 35.7661 87.1991 3 6 -1 2 45.4575 88.4806 3 6 -2 -6 3964.08 105.848 4 6 -2 -5 995.578 144.137 4 6 2 -5 596.192 139.114 4 6 2 -4 393.974 134.671 4 6 -2 -4 433.561 140.082 4 6 -2 -3 110.796 101.602 3 6 2 -3 55.8735 104.566 3 6 2 -3 178.084 106.928 4 6 -2 -3 183.430 103.201 4 6 -2 -2 1438.34 111.566 3 6 2 -2 1772.69 119.481 3 6 2 -1 701.899 130.474 3 6 -2 -1 705.643 121.685 3 6 2 0 41749.8 403.617 3 6 -2 0 41477.2 386.333 3 6 2 1 5540.35 183.175 3 6 -2 1 5385.71 174.363 3 6 -2 2 4956.01 132.885 3 6 2 2 5283.94 142.468 3 6 -3 -6 8920.28 131.516 4 6 3 -5 4120.22 164.746 4 6 -3 -5 3890.64 156.832 4 6 3 -4 1049.85 140.432 4 6 -3 -4 1162.01 137.869 4 6 3 -3 9080.04 176.471 4 6 -3 -3 8505.22 173.443 4 6 -3 -3 9630.02 189.072 3 6 3 -3 9500.72 193.002 3 6 -3 -2 628.950 102.269 3 6 3 -2 494.201 107.483 3 6 -3 -2 325.678 52.9783 2 6 3 -1 101928. 575.656 3 6 -3 -1 100901. 564.686 3 6 3 0 2566.20 163.395 3 6 -3 0 2536.63 147.187 3 6 3 1 9095.09 207.964 3 6 -3 1 8886.04 197.500 3 6 3 2 240.530 89.9783 3 6 -3 2 252.700 85.9508 3 6 4 -5 37.2368 136.295 4 6 -4 -5 190.546 135.202 4 6 4 -4 71.4131 128.201 4 6 -4 -4 19.5152 128.709 4 6 4 -3 6343.99 162.788 4 6 -4 -3 5905.44 148.707 4 6 -4 -3 6592.49 162.032 3 6 4 -3 6499.47 170.656 3 6 -4 -2 3556.24 132.022 3 6 4 -2 3512.93 140.857 3 6 4 -1 89176.4 541.757 3 6 -4 -1 94537.8 540.687 3 6 4 0 3364.35 175.859 3 6 -4 0 3182.21 149.915 3 6 4 1 1193.82 140.386 3 6 -4 1 1167.32 119.264 3 6 -4 2 15430.7 190.977 3 6 4 2 16330.0 207.223 3 6 -5 -5 1799.81 143.742 4 6 5 -4 914.455 139.912 4 6 -5 -4 697.800 131.838 4 6 -5 -3 190.509 91.2331 3 6 5 -3 136.513 112.987 3 6 -5 -3 114.891 48.0459 2 6 -5 -3 184.469 97.9242 4 6 -5 -2 912.482 70.7890 2 6 -5 -2 1168.05 100.521 3 6 5 -2 1130.45 116.860 3 6 5 -1 595.869 137.322 3 6 -5 -1 581.075 111.450 3 6 5 0 41071.4 396.854 3 6 -5 0 40478.9 370.156 3 6 5 1 13139.7 235.056 3 6 -5 1 12382.1 208.393 3 6 -5 2 5843.43 126.547 3 6 5 2 6384.06 146.793 3 6 -6 -5 2523.34 148.807 4 6 -6 -4 1769.21 138.265 4 6 6 -3 796.915 118.854 3 6 -6 -3 503.125 58.4560 2 6 -6 -3 627.174 100.282 4 6 -6 -3 775.755 92.3684 3 6 -6 -2 1711.41 86.2510 2 6 -6 -2 2160.97 112.061 3 6 6 -2 1886.52 130.358 3 6 6 -1 7215.65 191.400 3 6 -6 -1 7698.94 176.802 3 6 6 0 11326.5 235.214 3 6 -6 0 10926.1 206.745 3 6 6 1 2643.42 147.542 3 6 -6 1 2351.35 122.330 3 6 6 2 11657.9 177.867 3 6 -6 2 10617.4 154.316 3 6 -7 -5 5234.26 161.631 4 6 -7 -4 54.3898 43.5617 2 6 -7 -4 173.218 117.771 4 6 -7 -3 306.781 82.5416 3 6 7 -3 341.247 115.772 3 6 -7 -3 286.491 61.1808 2 6 -7 -3 340.782 92.0734 4 6 -7 -2 16374.5 190.724 2 6 -7 -2 17021.4 216.597 3 6 7 -2 17201.8 237.291 3 6 7 -1 5318.17 169.318 3 6 -7 -1 5295.58 149.547 3 6 7 0 7840.70 212.647 3 6 -7 0 7758.39 177.819 3 6 7 1 5617.44 174.741 3 6 -7 1 4876.03 139.104 3 6 7 2 3988.67 122.707 3 6 -7 2 3600.04 98.7703 3 6 -8 -5 575.199 140.153 4 6 -8 -4 37.3565 48.5025 2 6 -8 -4 220.936 113.366 4 6 8 -3 47.4522 108.194 3 6 -8 -3 46.7499 61.0597 2 6 -8 -3-0.10260 86.0236 4 6 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498.210 71.8413 3 6 -10 2 403.470 51.4140 3 6 -11 -5 11030.7 175.105 4 6 -11 -4 4435.61 102.640 2 6 -11 -4 5781.69 150.298 4 6 -11 -3 3057.97 109.285 2 6 -11 -3 2813.57 106.323 4 6 11 -3 3351.92 146.213 3 6 -11 -2 4797.41 141.875 2 6 11 -2 4468.84 156.506 3 6 11 -1 9445.43 193.017 3 6 11 0 2206.20 140.716 3 6 -11 0 1836.96 93.1264 3 6 11 1 9560.64 181.618 3 6 -11 1 7684.11 133.018 3 6 11 2 444.255 63.1658 3 6 -11 2 385.723 45.1954 3 6 -12 -5 1170.43 103.546 4 6 -12 -4 4068.32 102.930 2 6 -12 -4 4809.68 140.861 4 6 -12 -3 2824.60 108.381 2 6 -12 -3 2382.39 96.3125 4 6 12 -3 2775.94 138.142 3 6 12 -2 320.966 113.124 3 6 -12 -2 298.854 103.200 2 6 12 -1 37604.1 330.909 3 6 12 0 5703.27 161.917 3 6 12 1 366.149 93.5249 3 6 -12 1 314.310 57.7946 3 6 12 2 1340.24 66.6620 3 6 -13 -5 75.4056 96.8040 4 6 -13 -4 572.087 73.3889 2 6 -13 -4 648.386 106.173 4 6 -13 -3 2259.74 108.289 2 6 -13 -3 1790.12 88.5960 4 6 13 -3 2251.57 132.246 3 6 -13 -2 7962.65 178.924 2 6 13 -2 7052.10 179.311 3 6 13 -1 3453.23 136.733 3 6 13 0 4331.55 144.290 3 6 13 1 2824.60 108.196 3 6 13 2 1231.39 57.5847 3 6 -14 -5 11565.1 158.449 4 6 -14 -4 993.196 81.4010 2 6 -14 -4 1039.29 99.4804 4 6 -14 -3 2464.17 115.619 2 6 14 -3 2457.86 129.122 3 6 -14 -2 12927.5 214.448 2 6 14 -2 11101.4 205.187 3 6 14 -1 11384.9 194.885 3 6 14 0 778.887 94.8250 3 6 14 1 3738.86 108.309 3 6 -15 -5 266.294 80.7366 4 6 -15 -4 2854.87 103.800 2 6 -15 -4 2876.92 115.438 4 6 15 -3 248.210 106.508 3 6 -15 -3 267.759 89.2247 2 6 -15 -3 180.427 58.3452 4 6 15 -2 239.652 107.777 3 6 -15 -2 356.542 118.057 2 6 15 -1 16978.6 221.027 3 6 15 0 3320.47 112.841 3 6 15 1 3058.18 90.0829 3 6 -16 -5 5464.76 112.065 4 6 -16 -4 6826.37 131.604 2 6 -16 -4 6517.82 133.378 4 6 -16 -3 1687.40 110.718 2 6 16 -3 1510.41 110.055 3 6 -16 -2 4382.02 161.085 2 6 16 -2 3244.32 131.606 3 6 16 -1 4828.98 135.814 3 6 16 0 2.61251 70.6448 3 6 16 1 4294.22 89.9766 3 6 -17 -4 3633.23 106.575 2 6 -17 -4 3639.54 107.285 4 6 -17 -3 2333.53 118.811 2 6 17 -3 1926.75 111.483 3 6 -17 -2 5239.51 166.243 2 6 17 -2 3768.00 133.314 3 6 -17 -1 20830.1 243.643 2 6 17 -1 15936.7 200.665 3 6 17 0 2238.74 89.2989 3 6 17 1 1919.50 62.3554 3 6 -18 -4 6626.31 128.251 2 6 -18 -4 6010.13 116.635 4 6 -18 -3 336.549 104.147 2 6 -18 -2 2277.19 136.758 2 6 18 -2 1750.53 105.525 3 6 -18 -1 1239.90 115.271 2 6 18 -1 1006.50 91.4091 3 6 18 0 613.861 65.3955 3 6 18 1 72.7420 18.2306 3 6 -19 -4 250.093 74.1819 2 6 -19 -4 255.583 69.4171 4 6 -19 -3 546.806 102.673 2 6 -19 -2 5399.48 155.893 2 6 19 -2 3925.37 118.882 3 6 -19 -1 2870.33 128.059 2 6 19 -1 2342.76 97.9833 3 6 19 0 135.854 52.4572 3 6 -20 -4 2463.82 91.3161 2 6 -20 -4 1982.68 76.3167 4 6 -20 -3 1027.44 99.9734 2 6 -20 -2 15574.4 212.983 2 6 20 -2 11709.3 164.748 3 6 -20 -1 3733.74 132.891 2 6 20 -1 2836.45 92.6644 3 6 20 0 324.930 34.5043 3 6 -21 -4 768.324 69.0543 2 6 -21 -4 614.216 56.2798 4 6 -21 -3 132.289 85.9771 2 6 -21 -2 2166.72 115.554 2 6 21 -2 1528.62 78.4634 3 6 -21 -1 1345.76 101.716 2 6 21 -1 972.737 65.1823 3 6 -21 0 7164.51 126.264 2 6 -22 -3 95.3411 84.7148 2 6 -22 -2 460.573 85.8214 2 6 22 -1 6.02925 17.7573 3 6 -22 -1 1977.75 104.112 2 6 -22 0 4366.96 102.665 2 6 -23 -3 300.277 75.0343 2 6 -23 -2 854.451 85.0805 2 6 -23 -1 690.977 83.0373 2 6 -23 0 868.592 69.8332 2 6 -24 -3 9416.98 135.946 2 6 -24 -2 1737.84 85.5636 2 6 -24 -1 3555.13 95.7644 2 6 -25 -2 1717.20 78.4435 2 6 -25 -1 4277.88 89.9545 2 7 0 -3 867.146 69.7559 3 7 0 -2 48.5638 69.4789 3 7 0 -1 645.755 72.2343 3 7 0 0 46.8612 54.4758 3 7 -1 -3 1863.06 77.6493 3 7 1 -3 1913.82 80.3729 3 7 -1 -2 7.26865 66.1344 3 7 1 -2 5.59723 67.7339 3 7 -1 -1 880.972 73.0072 3 7 1 -1 956.518 77.0583 3 7 -1 0 2111.33 72.5140 3 7 1 0 2217.09 78.7673 3 7 2 -3 478.178 66.7652 3 7 -2 -3 48.6756 53.4502 3 7 -2 -2 113.538 65.5152 3 7 2 -2 161.227 70.5233 3 7 -2 -1 10016.4 140.696 3 7 2 -1 10785.7 154.237 3 7 -2 0 4801.16 90.6150 3 7 2 0 5323.09 101.760 3 7 3 -3 672.288 71.4818 3 7 -3 -2 6.91968 60.5905 3 7 3 -2 51.4565 72.6526 3 7 -3 -1 1340.59 73.1537 3 7 3 -1 1419.43 86.1383 3 7 -3 0 9139.35 113.151 3 7 3 0 10573.6 134.294 3 7 4 -3 320.529 65.9658 3 7 -4 -2 3601.45 93.6612 3 7 4 -2 3919.08 114.222 3 7 -4 -1 77.1440 54.9422 3 7 4 -1 229.047 76.8825 3 7 -4 0 4215.45 79.6756 3 7 4 0 5269.32 104.405 3 7 5 -3 3906.89 99.9478 3 7 -5 -2 1307.20 65.7246 3 7 5 -2 1608.98 92.1272 3 7 -5 -1 1096.30 63.8053 3 7 5 -1 1337.99 85.0135 3 7 6 -3 5410.84 110.990 3 7 6 -2 215.399 77.0370 3 7 -6 -1 3084.32 77.1662 3 7 6 -1 4140.80 112.261 3 7 7 -3 3753.79 98.9045 3 7 7 -2 5511.39 125.271 3 7 7 -1 10358.3 151.462 3 7 8 -3 117.742 62.6277 3 7 8 -2 6356.15 131.757 3 7 -8 -1-3.75990 17.2027 2 7 8 -1 8419.20 139.828 3 7 9 -2-5.62766 72.8043 3 7 -9 -1 242.578 30.4511 2 7 9 -1 2667.09 96.3783 3 7 -10 -2 1.71459 16.3348 2 7 10 -2 1025.48 81.3371 3 7 -10 -1 2686.43 65.0706 2 7 10 -1 3926.70 104.521 3 7 -11 -2 969.659 38.8004 2 7 11 -2 7714.92 131.783 3 7 -11 -1 1136.08 51.5339 2 7 11 -1 1521.24 81.3979 3 7 -12 -2 3007.68 63.8043 2 7 12 -2 4108.98 103.825 3 ; _shelx_hkl_checksum 64280 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Na Na 0.57350(12) 0.98451(2) 0.76298(11) 0.0382(3) Uani 1 1 d . . O1 O 0.8816(2) 0.94185(4) 0.8034(2) 0.0359(4) Uani 1 1 d . . O2 O 0.7285(2) 0.91140(4) 0.5121(2) 0.0388(4) Uani 1 1 d . . N1 N 0.9154(3) 0.85053(6) 0.4391(3) 0.0493(5) Uani 1 1 d . . H1N H 0.796(5) 0.8628(9) 0.432(5) 0.059 Uiso 1 1 d . U C1 C 0.8858(3) 0.91630(5) 0.6772(3) 0.0280(4) Uani 1 1 d . . C2 C 1.0883(3) 0.89173(5) 0.7230(3) 0.0298(4) Uani 1 1 d . . C3 C 1.1010(3) 0.86115(5) 0.5984(3) 0.0337(4) Uani 1 1 d . . C4 C 1.3041(4) 0.84086(6) 0.6461(3) 0.0419(5) Uani 1 1 d . . H4 H 1.3148 0.8207 0.5655 0.050 Uiso 1 1 calc R U C5 C 1.4874(3) 0.85035(6) 0.8105(4) 0.0458(5) Uani 1 1 d . . H5 H 1.6213 0.8369 0.8376 0.055 Uiso 1 1 calc R U C6 C 1.4736(3) 0.87962(6) 0.9350(3) 0.0446(5) Uani 1 1 d . . H6 H 1.5963 0.8856 1.0478 0.054 Uiso 1 1 calc R U C7 C 1.2765(3) 0.89989(5) 0.8909(3) 0.0380(5) Uani 1 1 d . . H7 H 1.2684 0.9196 0.9754 0.046 Uiso 1 1 calc R U C8 C 0.9074(3) 0.82217(5) 0.2970(3) 0.0352(4) Uani 1 1 d . . C9 C 0.7318(4) 0.79716(6) 0.2690(3) 0.0444(5) Uani 1 1 d . . H9 H 0.6290 0.7984 0.3520 0.053 Uiso 1 1 calc R U C10 C 0.7088(4) 0.77064(6) 0.1198(4) 0.0523(6) Uani 1 1 d . . H10 H 0.5895 0.7542 0.1014 0.063 Uiso 1 1 calc R U C11 C 0.8611(4) 0.76813(6) -0.0033(4) 0.0515(6) Uani 1 1 d . . H11 H 0.8457 0.7500 -0.1034 0.062 Uiso 1 1 calc R U C12 C 1.0362(4) 0.79271(7) 0.0238(4) 0.0502(6) Uani 1 1 d . . H12 H 1.1398 0.7911 -0.0582 0.060 Uiso 1 1 calc R U C13 C 1.0592(3) 0.81967(6) 0.1715(4) 0.0436(5) Uani 1 1 d . . H13 H 1.1770 0.8363 0.1873 0.052 Uiso 1 1 calc R U O1W O 0.2411(2) 0.99281(4) 0.8830(2) 0.0409(4) Uani 1 1 d . . H1W1 H 0.1749 1.0122 0.8282 0.061 Uiso 1 1 d R U H1W2 H 0.1348 0.9769 0.8613 0.061 Uiso 1 1 d R U O2W O 0.4009(2) 0.96176(4) 0.4184(2) 0.0425(4) Uani 1 1 d . . H2W1 H 0.4923 0.9437 0.4368 0.064 Uiso 1 1 d R U H2W2 H 0.2669 0.9524 0.3744 0.064 Uiso 1 1 d R U O3W O 0.9539(3) 0.94091(5) 0.2297(2) 0.0449(4) Uani 1 1 d . . H3W1 H 0.8885 0.9262 0.2962 0.067 Uiso 1 1 d R U H3W2 H 0.9329 0.9318 0.1062 0.067 Uiso 1 1 d 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 Na 0.0323(4) 0.0503(5) 0.0303(5) -0.0040(3) 0.0048(3) 0.0050(3) O1 0.0355(7) 0.0389(8) 0.0310(7) -0.0060(5) 0.0047(5) 0.0021(5) O2 0.0308(7) 0.0468(8) 0.0329(7) -0.0072(6) -0.0021(5) 0.0071(5) N1 0.0325(9) 0.0545(11) 0.0527(11) -0.0246(9) -0.0038(8) 0.0089(7) C1 0.0278(8) 0.0327(9) 0.0236(8) 0.0018(6) 0.0069(6) -0.0021(6) C2 0.0272(8) 0.0342(9) 0.0264(8) 0.0030(7) 0.0042(7) -0.0002(7) C3 0.0290(9) 0.0382(10) 0.0312(9) -0.0015(7) 0.0029(7) -0.0006(7) C4 0.0370(10) 0.0412(11) 0.0436(11) -0.0028(8) 0.0031(8) 0.0090(8) C5 0.0315(9) 0.0518(13) 0.0487(12) 0.0082(9) 0.0009(9) 0.0100(8) C6 0.0313(9) 0.0548(13) 0.0384(10) 0.0028(9) -0.0076(8) 0.0007(8) C7 0.0388(10) 0.0391(10) 0.0306(9) 0.0002(7) -0.0007(8) -0.0017(8) C8 0.0326(9) 0.0350(10) 0.0342(10) -0.0040(7) 0.0019(7) 0.0032(7) C9 0.0421(11) 0.0497(12) 0.0429(11) -0.0057(9) 0.0139(8) -0.0059(9) C10 0.0570(13) 0.0403(12) 0.0572(14) -0.0082(10) 0.0109(11) -0.0107(9) C11 0.0618(14) 0.0439(12) 0.0452(12) -0.0125(9) 0.0072(10) 0.0100(10) C12 0.0484(12) 0.0618(14) 0.0429(11) -0.0053(10) 0.0161(10) 0.0120(10) C13 0.0364(10) 0.0459(11) 0.0481(12) -0.0006(9) 0.0103(8) -0.0017(8) O1W 0.0314(7) 0.0460(8) 0.0435(8) -0.0058(6) 0.0063(6) -0.0032(5) O2W 0.0343(7) 0.0439(8) 0.0434(8) -0.0034(6) -0.0004(6) 0.0018(5) O3W 0.0426(8) 0.0596(9) 0.0301(7) -0.0010(6) 0.0052(6) -0.0075(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O2W Na O1W 103.43(7) 3_676 . O2W Na O2W 83.76(7) 3_676 . O1W Na O2W 99.36(7) . . O2W Na O1 117.64(6) 3_676 . O1W Na O1 138.62(7) . . O2W Na O1 90.33(6) . . O2W Na O1W 96.53(7) 3_676 3_677 O1W Na O1W 81.81(6) . 3_677 O2W Na O1W 178.71(6) . 3_677 O1 Na O1W 88.42(6) . 3_677 O2W Na Na 42.25(4) 3_676 3_676 O1W Na Na 105.35(6) . 3_676 O2W Na Na 41.51(4) . 3_676 O1 Na Na 108.25(5) . 3_676 O1W Na Na 138.77(6) 3_677 3_676 O2W Na Na 103.15(6) 3_676 3_677 O1W Na Na 41.81(4) . 3_677 O2W Na Na 141.17(6) . 3_677 O1 Na Na 117.95(5) . 3_677 O1W Na Na 39.99(4) 3_677 3_677 Na Na Na 132.73(5) 3_676 3_677 O2W Na H2W1 95.9 3_676 . O1W Na H2W1 111.2 . . O2W Na H2W1 19.5 . . O1 Na H2W1 71.1 . . O1W Na H2W1 159.3 3_677 . Na Na H2W1 55.3 3_676 . Na Na H2W1 149.9 3_677 . C1 O1 Na 124.68(11) . . C3 N1 C8 126.98(18) . . C3 N1 H1N 114(2) . . C8 N1 H1N 119(2) . . O2 C1 O1 122.33(16) . . O2 C1 C2 118.81(16) . . O1 C1 C2 118.83(15) . . C7 C2 C3 118.37(17) . . C7 C2 C1 118.87(17) . . C3 C2 C1 122.71(15) . . N1 C3 C4 120.47(18) . . N1 C3 C2 120.86(17) . . C4 C3 C2 118.61(17) . . C5 C4 C3 121.0(2) . . C5 C4 H4 119.5 . . C3 C4 H4 119.5 . . C4 C5 C6 120.48(19) . . C4 C5 H5 119.8 . . C6 C5 H5 119.8 . . C7 C6 C5 119.42(18) . . C7 C6 H6 120.3 . . C5 C6 H6 120.3 . . C6 C7 C2 122.04(19) . . C6 C7 H7 119.0 . . C2 C7 H7 119.0 . . C13 C8 C9 118.61(19) . . C13 C8 N1 122.21(19) . . C9 C8 N1 119.00(19) . . C10 C9 C8 120.5(2) . . C10 C9 H9 119.7 . . C8 C9 H9 119.7 . . C9 C10 C11 120.6(2) . . C9 C10 H10 119.7 . . C11 C10 H10 119.7 . . C12 C11 C10 119.3(2) . . C12 C11 H11 120.3 . . C10 C11 H11 120.3 . . C11 C12 C13 120.5(2) . . C11 C12 H12 119.7 . . C13 C12 H12 119.7 . . C12 C13 C8 120.4(2) . . C12 C13 H13 119.8 . . C8 C13 H13 119.8 . . Na O1W Na 98.19(6) . 3_677 Na O1W H1W1 108.4 . . Na O1W H1W1 99.1 3_677 . Na O1W H1W2 121.4 . . Na O1W H1W2 122.2 3_677 . H1W1 O1W H1W2 105.1 . . Na O2W Na 96.24(7) 3_676 . Na O2W H2W1 127.6 3_676 . Na O2W H2W1 92.1 . . Na O2W H2W2 110.8 3_676 . Na O2W H2W2 127.1 . . H2W1 O2W H2W2 104.3 . . H3W1 O3W H3W2 104.8 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Na O2W 2.3553(18) 3_676 Na O1W 2.3675(19) . Na O2W 2.3898(19) . Na O1 2.4129(18) . Na O1W 2.4559(19) 3_677 Na Na 3.533(2) 3_676 Na Na 3.646(2) 3_677 Na H2W1 2.5696 . O1 C1 1.267(2) . O2 C1 1.257(2) . N1 C3 1.380(3) . N1 C8 1.403(3) . N1 H1N 0.85(3) . C1 C2 1.497(2) . C2 C7 1.398(3) . C2 C3 1.417(3) . C3 C4 1.408(3) . C4 C5 1.379(3) . C4 H4 0.9300 . C5 C6 1.379(3) . C5 H5 0.9300 . C6 C7 1.379(3) . C6 H6 0.9300 . C7 H7 0.9300 . C8 C13 1.389(3) . C8 C9 1.390(3) . C9 C10 1.374(3) . C9 H9 0.9300 . C10 C11 1.380(4) . C10 H10 0.9300 . C11 C12 1.377(4) . C11 H11 0.9300 . C12 C13 1.379(3) . C12 H12 0.9300 . C13 H13 0.9300 . O1W Na 2.4559(19) 3_677 O1W H1W1 0.8572 . O1W H1W2 0.8582 . O2W Na 2.3553(19) 3_676 O2W H2W1 0.8593 . O2W H2W2 0.8611 . O3W H3W1 0.8590 . O3W H3W2 0.8587 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1N O2 0.85(3) 1.96(3) 2.634(2) 136(3) . O1W H1W1 O3W 0.86 1.91 2.753(2) 167.0 3_676 O1W H1W2 O1 0.86 1.98 2.833(2) 177.6 1_455 O2W H2W2 O3W 0.86 1.93 2.779(2) 166.4 1_455 O3W H3W1 O2 0.86 1.99 2.801(2) 156.0 . O3W H3W2 O1 0.86 1.97 2.722(2) 145.7 1_554 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 Na O1 C1 O2 2.2(2) Na O1 C1 C2 -179.69(11) O2 C1 C2 C7 171.67(17) O1 C1 C2 C7 -6.5(2) O2 C1 C2 C3 -6.0(3) O1 C1 C2 C3 175.79(17) C8 N1 C3 C4 -6.4(4) C8 N1 C3 C2 176.3(2) C7 C2 C3 N1 175.91(19) C1 C2 C3 N1 -6.4(3) C7 C2 C3 C4 -1.5(3) C1 C2 C3 C4 176.21(18) N1 C3 C4 C5 -177.3(2) C2 C3 C4 C5 0.1(3) C3 C4 C5 C6 1.4(4) C4 C5 C6 C7 -1.5(3) C5 C6 C7 C2 0.1(3) C3 C2 C7 C6 1.4(3) C1 C2 C7 C6 -176.35(18) C3 N1 C8 C13 -55.3(3) C3 N1 C8 C9 129.6(2) C13 C8 C9 C10 -0.2(3) N1 C8 C9 C10 175.1(2) C8 C9 C10 C11 0.7(4) C9 C10 C11 C12 -0.5(4) C10 C11 C12 C13 -0.3(4) C11 C12 C13 C8 0.8(3) C9 C8 C13 C12 -0.5(3) N1 C8 C13 C12 -175.7(2) _cod_database_fobs_code 2021771