#------------------------------------------------------------------------------ #$Date: 2022-04-03 21:34:41 +0100 (Sun, 03 Apr 2022) $ #$Revision: 274276 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/94/4519425.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_4519425 loop_ _publ_author_name 'Zhang, Xiaodong' 'Cao, Dongxu' 'Yang, Daqing' 'Wang, Ying' 'Wu, Kui' 'Lee, Ming-Hsien' 'Zhang, Bingbing' _publ_section_title ; Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence ; _journal_name_full 'ACS Materials Letters' _journal_page_first 572 _journal_page_last 576 _journal_paper_doi 10.1021/acsmaterialslett.2c00114 _journal_year 2022 _chemical_formula_sum 'C4 H3 Na O5' _chemical_formula_weight 154.05 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 97.981(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.6294(6) _cell_length_b 8.1444(13) _cell_length_c 9.4044(16) _cell_measurement_temperature 273(2) _cell_volume 275.29(8) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.995 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0215 _diffrn_reflns_av_unetI/netI 0.0127 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 8945 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.453 _diffrn_reflns_theta_min 2.501 _exptl_absorpt_coefficient_mu 0.237 _exptl_crystal_density_diffrn 1.858 _exptl_crystal_F_000 156 _refine_diff_density_max 0.280 _refine_diff_density_min -0.160 _refine_diff_density_rms 0.035 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.2(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1263 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0209 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0221P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.0557 _reflns_Friedel_coverage 0.986 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 1226 _reflns_number_total 1263 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file tz2c00114_si_002.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P c' _cod_database_code 4519425 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL 1_a.res in Pc 1.res created by SHELXL-2018/3 at 16:24:27 on 17-Aug-2021 REM Old TITL 1 in P2/c REM SHELXT solution in Pc: R1 0.087, Rweak 0.006, Alpha 0.003 REM 0.869 for 42 systematic absences, Orientation as input REM Flack x = 0.199 ( 0.088 ) from 531 Parsons' quotients REM Formula found by SHELXT: C4 O5 Na CELL 0.71073 3.6294 8.1444 9.4044 90 97.981 90 ZERR 2 0.0006 0.0013 0.0016 0 0.006 0 LATT -1 SYMM +X,-Y,0.5+Z SFAC C H O Na UNIT 8 6 10 2 L.S. 4 PLAN 50 TEMP 0 BOND HTAB EQIV $9 x-1, -y, z-1/2 HTAB O2 O1_$9 EQIV $10 x+1, y+1, z HTAB O4 O2_$10 EQIV $3 x+1, y, z HTAB O4 O3_$3 list 4 DFIX 0.88 O2 H1 O4 H2 O4 H3 TWIN ACTA OMIT 0 9 0 fmap 2 REM REM REM WGHT 0.035800 0.022100 BASF 0.17860 FVAR 1.71377 NA1 4 0.549086 0.637418 0.652842 11.00000 0.03120 0.02416 = 0.02886 -0.00335 -0.00547 -0.00051 C1 1 0.184849 0.234652 0.431951 11.00000 0.02161 0.01838 = 0.01786 -0.00055 -0.00175 0.00082 C2 1 0.172602 0.058714 0.440002 11.00000 0.01971 0.01769 = 0.01718 0.00042 -0.00167 -0.00018 C3 1 0.416124 0.053549 0.573041 11.00000 0.01938 0.01693 = 0.01742 -0.00009 -0.00018 -0.00023 C4 1 0.429252 0.237680 0.575063 11.00000 0.02279 0.01725 = 0.01929 0.00033 -0.00238 0.00020 O1 3 0.566336 -0.058324 0.653134 11.00000 0.02970 0.01860 = 0.02083 0.00234 -0.00776 0.00219 O2 3 0.005948 -0.056348 0.358845 11.00000 0.03444 0.01712 = 0.02151 0.00006 -0.00941 -0.00218 H1 2 -0.144755 -0.013866 0.286455 11.00000 -1.20000 O3 3 0.054283 0.339824 0.342651 11.00000 0.04010 0.01922 = 0.02416 0.00332 -0.00833 0.00285 O4 3 0.993853 0.634524 0.490727 11.00000 0.04061 0.02089 = 0.02752 0.00053 -0.00155 0.00043 H2 2 0.965028 0.715269 0.433246 11.00000 -1.40000 H3 2 0.986984 0.551341 0.433590 11.00000 -1.40000 O5 3 0.575540 0.342418 0.656164 11.00000 0.04062 0.01952 = 0.02997 -0.00376 -0.01077 -0.00336 HKLF 4 REM 1_a.res in Pc REM wR2 = 0.0557, GooF = S = 1.060, Restrained GooF = 1.059 for all data REM R1 = 0.0209 for 1226 Fo > 4sig(Fo) and 0.0216 for all 1263 data REM 101 parameters refined using 5 restraints END WGHT 0.0361 0.0196 REM Instructions for potential hydrogen bonds HTAB O2 O1_$9 HTAB O4 O2_$10 HTAB O4 O3_$3 REM Highest difference peak 0.280, deepest hole -0.160, 1-sigma level 0.035 Q1 1 0.1363 0.1447 0.4220 11.00000 0.05 0.28 Q2 1 0.4507 0.1433 0.5879 11.00000 0.05 0.24 Q3 1 0.3031 0.0391 0.5048 11.00000 0.05 0.23 Q4 1 0.3096 0.2581 0.5042 11.00000 0.05 0.21 Q5 1 -0.3321 -0.1508 0.2319 11.00000 0.05 0.16 Q6 1 -0.0106 -0.1454 0.3936 11.00000 0.05 0.14 Q7 1 0.3909 -0.1537 0.5813 11.00000 0.05 0.11 Q8 1 0.7130 -0.1567 0.7240 11.00000 0.05 0.11 Q9 1 0.7763 0.7441 0.3141 11.00000 0.05 0.10 Q10 1 0.5743 0.4435 0.6540 11.00000 0.05 0.10 Q11 1 0.3669 0.4507 0.6073 11.00000 0.05 0.10 Q12 1 0.5761 0.2763 0.6383 11.00000 0.05 0.10 Q13 1 0.6849 -0.0403 0.7070 11.00000 0.05 0.09 Q14 1 0.5916 -0.1477 0.6449 11.00000 0.05 0.09 Q15 1 1.3282 0.5537 0.4841 11.00000 0.05 0.09 Q16 1 0.1181 0.4274 0.3439 11.00000 0.05 0.08 Q17 1 -0.0950 0.2719 0.3031 11.00000 0.05 0.08 Q18 1 0.0063 0.2989 0.3982 11.00000 0.05 0.08 Q19 1 0.2291 -0.1473 0.3224 11.00000 0.05 0.08 Q20 1 1.2873 0.4325 0.5070 11.00000 0.05 0.07 Q21 1 0.9717 0.4372 0.4059 11.00000 0.05 0.07 Q22 1 0.6760 0.4428 0.7213 11.00000 0.05 0.07 Q23 1 -0.1154 0.1803 0.4950 11.00000 0.05 0.07 Q24 1 -0.0912 0.1482 0.2852 11.00000 0.05 0.07 Q25 1 1.1478 0.5454 0.3902 11.00000 0.05 0.07 Q26 1 0.0477 0.2960 0.2624 11.00000 0.05 0.06 Q27 1 0.2212 0.5390 0.6523 11.00000 0.05 0.06 Q28 1 1.2628 0.7155 0.4809 11.00000 0.05 0.06 Q29 1 1.3090 0.6388 0.4906 11.00000 0.05 0.06 Q30 1 -0.0718 -0.0540 0.3266 11.00000 0.05 0.06 Q31 1 0.3208 -0.0876 0.7603 11.00000 0.05 0.06 Q32 1 0.9142 -0.1317 0.6585 11.00000 0.05 0.06 Q33 1 0.3781 0.5607 0.5741 11.00000 0.05 0.06 Q34 1 0.8821 -0.0664 0.6432 11.00000 0.05 0.06 Q35 1 0.3851 0.4427 0.7342 11.00000 0.05 0.06 Q36 1 0.2621 0.3484 0.2465 11.00000 0.05 0.06 Q37 1 0.4688 0.6466 0.5535 11.00000 0.05 0.06 Q38 1 0.7447 0.5531 0.3508 11.00000 0.05 0.06 Q39 1 0.3953 -0.1635 0.7489 11.00000 0.05 0.06 Q40 1 0.6002 0.3203 0.7306 11.00000 0.05 0.05 Q41 1 0.1705 0.2475 0.6713 11.00000 0.05 0.05 Q42 1 0.1893 -0.0816 0.2360 11.00000 0.05 0.05 Q43 1 0.8104 0.7567 0.6992 11.00000 0.05 0.05 Q44 1 -0.2510 0.3868 0.3445 11.00000 0.05 0.05 Q45 1 -0.2389 -0.0616 0.4007 11.00000 0.05 0.05 Q46 1 0.9421 0.5635 0.4697 11.00000 0.05 0.05 Q47 1 0.3357 0.2053 0.7449 11.00000 0.05 0.05 Q48 1 0.9571 0.5405 0.2848 11.00000 0.05 0.05 Q49 1 0.9358 0.4707 0.6322 11.00000 0.05 0.05 Q50 1 0.8168 -0.1212 0.5262 11.00000 0.05 0.05 ; _shelx_res_checksum 42841 _shelx_hkl_file ; 1 0 0 475.25 10.00 1 0 0 463.25 10.70 1 0 0 457.65 9.30 -1 0 0 467.95 9.60 -1 0 0 456.75 10.00 -1 0 0 475.95 10.60 -1 0 0 478.45 10.20 1 0 0 471.35 9.70 1 0 0 474.25 9.00 1 0 0 472.95 10.20 -2 0 0 5452.05 98.29 -2 0 0 5322.07 99.49 2 0 0 5301.37 99.39 2 0 0 5339.07 101.69 2 0 0 5405.16 100.89 2 0 0 5551.54 100.19 -2 0 0 5462.75 101.49 3 0 0 109.29 4.60 3 0 0 114.09 3.30 3 0 0 106.49 6.10 3 0 0 109.19 5.30 -3 0 0 111.79 5.50 -3 0 0 116.39 5.20 -3 0 0 111.19 4.60 -4 0 0 13.60 2.60 4 0 0 13.50 2.20 -4 0 0 11.70 1.90 -4 0 0 18.10 2.60 0 -1 0 361.46 6.60 0 -1 0 355.56 6.80 0 -1 0 357.06 6.70 0 -1 0 351.66 6.80 0 -1 0 346.17 6.90 0 -1 0 363.66 6.70 0 -1 0 343.37 7.50 0 -1 0 358.26 6.50 0 -1 0 365.46 6.80 0 -1 0 362.76 7.70 0 1 0 332.37 6.50 0 1 0 349.27 6.70 0 1 0 353.96 6.90 0 1 0 338.07 6.70 0 1 0 357.16 7.70 0 1 0 345.37 6.60 0 1 0 335.97 7.60 -1 -1 0 375.46 7.20 -1 -1 0 384.56 7.90 -1 -1 0 362.06 8.00 -1 -1 0 373.16 7.10 1 -1 0 369.76 8.50 1 -1 0 368.96 8.10 1 -1 0 373.06 8.40 1 -1 0 370.86 7.70 -1 -1 0 378.86 9.00 1 -1 0 346.37 7.60 1 -1 0 373.16 7.40 -1 -1 0 373.06 8.10 1 1 0 367.76 7.00 -1 1 0 372.06 8.20 1 1 0 345.27 7.30 -1 1 0 362.66 7.60 -1 1 0 362.66 8.20 1 1 0 364.66 8.70 1 1 0 376.26 9.20 1 1 0 376.46 9.60 -1 1 0 366.86 8.50 1 1 0 362.16 8.20 -2 -1 0 141.79 4.20 -2 -1 0 146.49 4.80 -2 -1 0 147.79 5.80 2 -1 0 144.29 4.50 2 -1 0 141.09 5.50 2 -1 0 154.08 3.80 -2 -1 0 134.99 4.80 -2 1 0 151.88 5.20 2 1 0 140.29 5.30 2 1 0 144.79 3.40 2 1 0 149.49 5.60 -2 1 0 143.59 4.50 2 1 0 143.69 6.10 2 1 0 145.29 4.90 -2 1 0 148.49 5.60 3 -1 0 44.80 2.70 -3 -1 0 49.20 3.60 -3 -1 0 42.40 3.00 -3 -1 0 42.20 2.20 -3 -1 0 40.90 2.70 3 -1 0 40.70 3.80 -3 1 0 40.40 2.90 -3 1 0 41.80 3.10 3 1 0 39.20 3.20 3 1 0 46.10 4.30 3 1 0 39.50 2.70 3 1 0 44.20 3.30 4 -1 0 86.29 4.40 -4 -1 0 80.69 4.70 -4 -1 0 86.49 5.40 4 -1 0 86.99 5.80 -4 -1 0 85.29 4.80 4 1 0 83.59 6.40 4 1 0 86.09 5.50 -4 1 0 85.59 4.50 4 1 0 83.89 4.80 -4 1 0 89.99 5.00 0 -2 0 9.40 0.50 0 -2 0 10.50 0.70 0 -2 0 9.60 0.60 0 -2 0 10.00 0.50 0 -2 0 10.10 0.70 0 2 0 10.50 0.50 0 2 0 9.40 1.00 0 2 0 9.50 0.60 0 2 0 11.30 1.10 0 2 0 10.80 0.50 0 2 0 9.80 0.60 -1 -2 0 78.09 2.30 1 -2 0 77.39 2.50 1 -2 0 77.89 2.20 -1 -2 0 76.69 3.10 -1 -2 0 77.39 2.70 1 -2 0 79.69 2.90 -1 -2 0 75.59 2.10 1 -2 0 79.29 2.40 1 -2 0 78.79 2.20 1 -2 0 76.79 3.00 -1 -2 0 73.09 2.60 1 -2 0 76.59 2.60 -1 -2 0 79.49 2.40 -1 2 0 78.59 2.20 1 2 0 75.49 4.00 1 2 0 73.99 2.80 1 2 0 74.39 3.60 -1 2 0 77.59 2.70 1 2 0 74.49 3.40 2 -2 0 21.50 2.20 -2 -2 0 23.70 1.70 -2 -2 0 20.80 1.60 2 -2 0 21.80 1.50 2 -2 0 22.10 1.20 2 -2 0 21.10 1.40 -2 -2 0 21.30 1.50 2 -2 0 22.80 2.00 -2 -2 0 18.30 1.90 2 2 0 23.60 2.10 2 2 0 22.10 1.80 2 2 0 21.40 0.80 2 2 0 22.20 2.40 2 2 0 19.00 2.20 -2 2 0 21.60 1.80 3 -2 0 16.90 1.20 -3 -2 0 18.20 1.90 3 -2 0 17.20 2.70 -3 -2 0 12.40 1.70 -3 -2 0 17.10 1.50 -3 -2 0 19.40 2.40 3 -2 0 19.60 1.70 3 2 0 19.00 3.10 -3 2 0 15.70 1.70 3 2 0 18.50 2.70 -3 2 0 17.50 2.00 3 2 0 16.50 1.90 3 2 0 20.70 2.30 -3 2 0 21.60 2.20 4 -2 0 2.30 1.70 4 -2 0 0.60 1.00 -4 -2 0 1.30 0.80 4 -2 0 2.20 0.90 -4 -2 0 2.00 1.00 4 -2 0 3.00 1.50 -4 -2 0 2.50 1.30 -4 2 0 2.10 1.20 -4 2 0 2.40 1.10 4 2 0 1.50 1.00 4 2 0 1.80 2.20 -4 2 0 1.50 0.80 4 2 0 2.60 1.30 0 -3 0 9999.00 199.88 0 -3 0 9934.31 202.28 -1 -3 0 125.59 3.30 -1 -3 0 123.49 3.20 1 -3 0 125.09 3.90 1 -3 0 121.09 4.10 1 -3 0 110.89 4.50 1 -3 0 130.79 3.60 -1 -3 0 121.99 3.50 -1 -3 0 127.89 4.00 -1 -3 0 120.59 3.80 -1 -3 0 119.39 4.20 1 -3 0 125.49 3.50 1 3 0 113.19 5.80 1 3 0 124.89 5.30 1 3 0 124.29 4.10 -1 3 0 123.69 3.20 -1 3 0 131.29 6.80 1 3 0 117.29 5.40 -1 3 0 121.99 3.70 -2 -3 0 2100.69 40.30 2 -3 0 2077.99 38.80 2 -3 0 2083.69 39.20 2 -3 0 2026.20 41.70 -2 -3 0 2096.59 40.60 2 -3 0 2062.69 40.00 -2 -3 0 2138.09 40.90 2 -3 0 2100.69 40.10 -2 -3 0 2144.99 39.30 2 -3 0 2083.59 41.60 -2 -3 0 2067.69 42.30 2 3 0 2050.19 45.20 2 3 0 2069.99 44.60 -2 3 0 2087.09 40.30 2 3 0 2119.39 43.20 -2 3 0 2122.19 41.10 2 3 0 2094.39 41.40 -3 -3 0 81.89 4.90 -3 -3 0 76.19 3.80 -3 -3 0 86.39 3.80 3 -3 0 75.89 4.80 3 -3 0 77.69 3.00 3 -3 0 79.29 4.70 -3 -3 0 84.09 4.20 3 -3 0 84.39 3.60 3 3 0 78.19 5.40 -3 3 0 88.39 4.50 3 3 0 80.59 5.50 3 3 0 88.69 4.50 3 3 0 77.19 4.80 -3 3 0 76.29 4.10 -3 3 0 81.29 3.70 4 -3 0 91.89 6.10 -4 -3 0 91.49 5.00 -4 -3 0 94.39 4.90 4 -3 0 86.59 5.70 -4 -3 0 86.59 5.70 4 -3 0 96.89 4.30 -4 3 0 83.99 5.00 4 3 0 92.09 5.20 4 3 0 83.99 6.00 -4 3 0 91.89 5.10 4 3 0 89.29 7.20 4 3 0 83.29 5.70 0 -4 0 929.41 19.30 0 -4 0 928.01 18.90 0 -4 0 962.60 18.90 0 -4 0 944.21 19.00 0 4 0 986.60 22.60 0 4 0 911.41 22.40 0 4 0 925.11 18.70 1 -4 0 324.17 7.70 1 -4 0 338.77 7.60 1 -4 0 335.57 7.20 1 -4 0 336.27 8.60 1 -4 0 317.37 8.10 -1 -4 0 334.97 7.60 -1 -4 0 329.47 8.40 -1 -4 0 319.07 8.40 -1 -4 0 329.57 7.90 -1 -4 0 316.17 7.90 1 4 0 324.87 10.80 1 4 0 331.47 8.60 1 4 0 317.27 11.70 -1 4 0 323.37 7.20 -1 4 0 331.27 7.60 -1 4 0 329.27 11.00 1 4 0 318.47 10.40 2 -4 0 860.91 18.60 -2 -4 0 875.71 17.90 -2 -4 0 874.71 19.00 2 -4 0 857.41 17.90 2 -4 0 845.42 18.50 2 -4 0 871.51 20.70 -2 -4 0 871.01 19.00 2 -4 0 858.91 17.50 -2 -4 0 878.71 17.90 -2 -4 0 868.51 20.00 -2 4 0 882.41 19.00 2 4 0 847.42 23.10 -2 4 0 869.31 23.30 2 4 0 876.71 21.60 2 4 0 850.81 19.70 2 4 0 873.91 23.90 -3 -4 0 116.69 4.70 3 -4 0 115.79 5.80 -3 -4 0 113.39 5.20 -3 -4 0 115.39 5.90 3 -4 0 123.39 4.80 3 -4 0 121.09 4.00 -3 -4 0 120.29 5.00 -3 -4 0 114.19 3.70 3 4 0 122.69 5.70 -3 4 0 128.99 7.90 -3 4 0 116.59 4.60 3 4 0 124.49 6.50 3 4 0 101.59 6.90 3 4 0 116.79 7.30 -3 4 0 118.79 5.30 -4 -4 0 177.08 7.00 4 -4 0 189.68 6.80 -4 -4 0 166.68 8.30 -4 -4 0 186.58 7.70 4 -4 0 180.18 8.40 4 -4 0 180.28 8.40 4 4 0 164.28 9.20 4 4 0 190.08 10.60 -4 4 0 192.18 11.20 4 4 0 177.58 8.80 -4 4 0 174.88 7.50 4 4 0 173.48 7.80 -4 4 0 171.08 8.20 0 -5 0 20.00 1.50 0 -5 0 18.00 1.50 0 -5 0 19.00 1.40 0 -5 0 17.70 1.40 0 5 0 18.00 1.40 0 5 0 19.40 2.40 0 5 0 24.30 2.70 1 -5 0 13.30 1.30 -1 -5 0 12.00 1.20 1 -5 0 12.40 1.10 -1 -5 0 12.60 1.30 -1 -5 0 12.50 1.10 -1 -5 0 12.60 1.30 1 -5 0 15.10 1.00 -1 -5 0 13.30 1.20 1 -5 0 13.00 1.00 1 -5 0 15.10 1.50 1 5 0 11.00 2.20 -1 5 0 12.50 2.40 -1 5 0 13.90 1.00 1 5 0 9.20 2.20 -1 5 0 17.00 2.90 1 5 0 12.20 1.40 1 5 0 10.80 2.20 -1 5 0 13.00 1.00 -2 -5 0 8.60 1.50 -2 -5 0 8.20 0.90 2 -5 0 7.00 1.50 2 -5 0 7.80 0.80 -2 -5 0 8.10 1.00 -2 -5 0 6.30 0.80 -2 -5 0 7.70 1.60 -2 -5 0 6.50 1.20 2 -5 0 7.60 1.10 -2 5 0 7.10 2.20 2 5 0 4.10 1.30 2 5 0 9.30 2.50 -2 5 0 8.50 1.00 2 5 0 8.40 2.50 2 5 0 7.10 1.40 -2 5 0 4.90 0.90 3 -5 0 3.40 0.90 -3 -5 0 7.30 1.10 -3 -5 0 5.20 1.70 -3 -5 0 6.20 1.20 -3 -5 0 7.80 1.90 3 5 0 7.70 2.60 -3 5 0 6.10 1.30 3 5 0 8.90 2.40 3 5 0 5.30 1.90 3 5 0 5.60 1.50 -3 5 0 6.50 1.30 -3 5 0 10.00 3.80 4 -5 0 2.30 1.10 4 -5 0 2.60 1.30 -4 -5 0 3.70 1.20 -4 -5 0 2.80 2.20 4 5 0 3.40 2.40 4 5 0 2.80 1.80 -4 5 0 1.20 1.00 4 5 0 3.40 1.50 -4 5 0 3.10 1.30 -4 5 0 1.50 2.30 0 -6 0 2.20 0.60 0 -6 0 1.70 0.70 0 -6 0 1.20 0.50 0 -6 0 1.40 0.50 0 6 0 3.20 0.70 0 6 0 3.40 1.40 0 6 0 2.90 1.30 -1 -6 0 151.68 5.50 1 -6 0 145.29 5.20 1 -6 0 157.88 4.50 -1 -6 0 152.38 5.20 -1 -6 0 155.08 5.00 1 -6 0 146.09 5.10 -1 -6 0 152.88 4.20 1 -6 0 145.29 5.70 -1 -6 0 151.28 4.80 -1 -6 0 148.09 4.70 -1 6 0 163.68 8.70 1 6 0 157.28 5.70 1 6 0 149.69 8.60 1 6 0 133.19 7.80 1 6 0 148.39 8.00 -1 6 0 142.29 7.70 -2 -6 0 120.19 4.60 -2 -6 0 111.29 5.00 -2 -6 0 117.89 4.80 2 -6 0 120.69 4.40 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3.30 1 2 4 72.39 2.70 2 -2 4 21.30 1.60 2 -2 4 21.90 2.10 -2 -2 -4 21.60 2.20 2 -2 4 23.20 1.90 2 -2 4 24.40 1.30 -2 -2 -4 24.10 2.10 -2 -2 -4 20.00 3.40 2 2 4 23.60 1.50 2 2 4 25.30 2.50 -2 2 -4 20.50 2.10 -2 2 -4 27.10 3.10 2 2 4 22.70 2.30 -2 2 -4 24.20 2.40 -2 2 -4 24.20 1.80 2 2 4 21.50 2.30 3 -2 4 10.80 1.80 3 -2 4 9.60 2.00 -3 -2 -4 10.80 1.80 -3 -2 -4 10.40 1.70 -3 -2 -4 7.70 1.70 3 -2 4 11.50 1.30 3 2 4 14.50 2.10 -3 2 -4 13.80 3.00 3 2 4 8.00 2.40 3 2 4 11.80 1.10 3 2 4 9.30 2.10 -3 2 -4 10.40 1.80 -3 2 -4 9.90 2.00 4 -2 4 0.00 1.30 4 -2 4 0.20 0.50 -4 -2 -4 -0.80 2.50 -4 -2 -4 2.20 1.30 -4 -2 -4 0.20 0.90 -4 -2 -4 -1.40 0.80 4 2 4 1.10 0.50 -4 2 -4 -0.30 1.60 4 2 4 -0.70 2.10 -4 2 -4 0.60 1.10 4 2 4 1.80 1.00 -4 2 -4 2.10 1.20 -4 -3 4 46.20 2.80 -4 -3 4 40.70 3.40 -4 -3 4 43.20 3.40 4 -3 -4 46.40 5.00 4 -3 -4 41.90 4.20 4 -3 -4 43.40 3.70 4 -3 -4 41.10 3.90 4 3 -4 43.80 4.90 4 3 -4 43.00 5.30 -4 3 4 42.00 5.10 -4 3 4 43.10 3.40 4 3 -4 41.70 3.60 4 3 -4 47.80 3.90 -4 3 4 37.70 2.90 4 3 -4 44.70 5.40 3 -3 -4 204.38 8.60 -3 -3 4 198.48 5.80 3 -3 -4 202.08 7.70 3 -3 -4 211.68 7.80 -3 -3 4 208.38 7.10 3 -3 -4 213.98 9.20 -3 -3 4 208.18 6.10 -3 -3 4 207.38 7.40 3 3 -4 203.88 7.70 -3 3 4 204.18 6.50 3 3 -4 203.98 10.00 3 3 -4 217.78 8.40 -3 3 4 209.08 10.20 3 3 -4 206.28 10.30 -3 3 4 206.38 7.20 3 3 -4 206.98 7.50 -2 -3 4 575.84 12.10 -2 -3 4 554.04 12.60 2 -3 -4 575.84 13.40 2 -3 -4 566.54 13.50 -2 -3 4 563.54 13.00 2 -3 -4 588.24 15.70 2 -3 -4 563.44 14.20 2 3 -4 569.04 18.20 2 3 -4 566.64 15.10 -2 3 4 563.14 16.80 2 3 -4 583.04 13.30 2 3 -4 576.74 13.80 -2 3 4 568.44 13.60 -2 3 4 569.94 12.50 2 3 -4 562.54 16.60 1 -3 -4 1226.28 25.50 1 -3 -4 1229.48 24.00 -1 -3 4 1197.88 23.60 -1 -3 4 1224.58 24.50 -1 -3 4 1244.08 24.80 1 -3 -4 1208.38 26.60 -1 -3 4 1257.97 23.60 1 -3 -4 1177.18 27.90 -1 -3 4 1248.98 24.90 1 3 -4 1257.37 29.90 1 3 -4 1209.78 28.00 -1 3 4 1225.28 28.60 1 3 -4 1209.78 24.30 1 3 -4 1218.58 26.60 -1 3 4 1241.38 25.10 -1 3 4 1229.08 23.80 0 -3 4 1063.49 21.50 0 -3 -4 1087.39 22.70 0 -3 -4 1077.99 23.90 0 -3 4 1092.79 21.80 0 -3 -4 1049.89 20.90 0 -3 4 1052.69 22.20 0 -3 4 1073.49 21.40 0 -3 4 1049.09 21.20 0 -3 -4 1091.79 23.40 0 -3 -4 1060.69 23.20 0 3 -4 1110.79 25.60 0 3 4 1078.89 25.50 0 3 -4 1088.79 24.00 0 3 4 1085.69 25.40 0 3 -4 1091.39 23.70 0 3 4 1086.99 22.70 -1 -3 -4 1015.90 24.80 1 -3 4 1030.30 20.50 1 -3 4 1021.60 21.10 1 -3 4 1037.30 21.00 1 -3 4 997.80 21.90 1 -3 4 1038.40 21.50 -1 -3 -4 1036.50 21.80 -1 -3 -4 1043.50 22.50 -1 -3 -4 1056.59 23.20 -1 -3 -4 1049.89 22.40 -1 3 -4 1059.19 25.10 1 3 4 1005.20 22.30 -1 3 -4 1049.59 23.00 1 3 4 1025.10 24.70 -1 3 -4 1023.70 22.70 1 3 4 1028.80 20.50 -1 3 -4 1051.99 22.70 2 -3 4 378.46 13.30 2 -3 4 409.26 10.20 2 -3 4 417.26 11.00 2 -3 4 412.86 9.50 -2 -3 -4 405.06 11.70 -2 -3 -4 415.36 11.80 -2 -3 -4 411.36 14.20 2 -3 4 409.16 9.70 -2 -3 -4 410.26 11.60 2 3 4 416.96 13.00 2 3 4 415.86 13.30 -2 3 -4 416.06 13.90 -2 3 -4 404.76 10.90 -2 3 -4 419.36 12.30 2 3 4 423.36 9.50 2 3 4 428.36 11.50 -3 -3 -4 198.68 7.70 -3 -3 -4 212.98 10.30 3 -3 4 212.38 6.60 3 -3 4 210.78 5.90 3 -3 4 211.38 8.20 -3 -3 -4 217.78 8.20 -3 -3 -4 205.48 8.20 3 3 4 209.28 5.70 3 3 4 204.48 9.20 3 3 4 204.38 8.90 -3 3 -4 223.28 9.00 -3 3 -4 210.58 6.80 3 3 4 207.18 8.00 -3 3 -4 193.58 9.70 -4 -4 4 26.70 2.80 4 -4 -4 26.40 3.50 -4 -4 4 24.90 2.10 4 -4 -4 31.40 3.30 -4 -4 4 28.90 3.00 4 -4 -4 31.10 4.60 4 -4 -4 25.90 3.10 4 4 -4 20.60 3.40 4 4 -4 32.60 3.40 4 4 -4 32.70 5.20 -4 4 4 22.60 4.70 -4 4 4 23.60 2.60 -4 4 4 27.10 2.40 4 4 -4 24.50 4.40 4 4 -4 25.80 2.90 3 -4 -4 74.29 4.20 -3 -4 4 74.89 4.20 3 -4 -4 74.69 4.40 -3 -4 4 70.79 3.20 3 -4 -4 69.59 4.70 -3 -4 4 70.19 3.80 -3 -4 4 69.59 3.00 3 -4 -4 72.39 5.20 3 4 -4 67.29 4.10 3 4 -4 70.29 4.20 3 4 -4 69.79 6.20 -3 4 4 70.29 3.40 -3 4 4 66.69 3.80 -3 4 4 78.59 6.40 3 4 -4 80.09 5.90 -2 -4 4 15.10 1.60 2 -4 -4 15.30 1.60 2 -4 -4 12.70 1.90 -2 -4 4 16.70 1.40 -2 -4 4 15.30 1.50 -2 -4 4 15.40 1.10 2 -4 -4 20.00 2.80 2 4 -4 15.90 1.70 -2 4 4 14.40 2.80 2 4 -4 13.70 2.60 -2 4 4 15.80 1.30 2 4 -4 17.90 3.50 2 4 -4 16.90 1.70 -1 -4 4 1068.99 21.00 -1 -4 4 1050.89 21.90 -1 -4 4 1098.79 21.10 -1 -4 4 1104.79 22.40 1 -4 -4 1075.79 23.20 1 -4 -4 1075.79 22.90 1 -4 -4 1074.49 21.90 -1 -4 4 1091.39 22.50 1 -4 -4 1142.39 24.80 1 4 -4 1065.39 24.50 1 4 -4 1087.19 27.00 -1 4 4 1092.99 21.20 -1 4 4 1045.60 27.00 1 4 -4 1063.99 22.00 -1 4 4 1063.29 23.00 1 4 -4 1100.19 22.60 1 4 -4 1108.79 28.50 0 -4 -4 263.57 6.70 0 -4 4 262.07 6.90 0 -4 4 263.17 7.20 0 -4 4 271.37 6.70 0 -4 4 262.27 7.30 0 -4 -4 277.27 8.40 0 -4 4 268.67 7.60 0 -4 -4 266.07 7.90 0 -4 -4 273.37 8.30 0 -4 -4 261.57 6.70 0 4 -4 270.47 8.00 0 4 -4 297.17 8.90 0 4 -4 254.47 9.40 0 4 4 276.47 9.70 0 4 4 266.27 8.00 0 4 4 258.07 10.20 0 4 -4 273.67 10.70 0 4 4 273.67 7.40 -1 -4 -4 817.42 20.60 1 -4 4 817.52 17.20 -1 -4 -4 797.52 19.20 1 -4 4 825.02 17.10 -1 -4 -4 814.82 18.20 1 -4 4 805.12 18.00 1 -4 4 815.32 17.50 1 -4 4 820.92 18.40 1 4 4 796.72 18.80 -1 4 -4 802.42 21.50 -1 4 -4 835.12 21.10 -1 4 -4 812.02 18.80 1 4 4 808.12 21.80 -1 4 -4 808.62 18.60 1 4 4 815.92 21.40 -1 4 -4 812.42 20.00 2 -4 4 598.54 14.90 -2 -4 -4 580.74 15.20 -2 -4 -4 585.74 17.70 -2 -4 -4 577.14 15.40 2 -4 4 574.24 13.40 -2 -4 -4 576.94 14.80 2 -4 4 565.94 13.10 2 -4 4 577.14 14.40 2 -4 4 567.74 13.00 2 4 4 569.94 15.30 2 4 4 589.04 12.40 -2 4 -4 567.34 17.30 2 4 4 596.14 17.90 -2 4 -4 585.64 15.60 2 4 4 576.04 17.50 3 -4 4 47.00 2.70 -3 -4 -4 45.20 2.50 3 -4 4 44.30 2.50 -3 -4 -4 45.10 3.60 -3 -4 -4 47.50 4.80 -3 -4 -4 41.30 3.50 -3 -4 -4 42.50 3.40 3 -4 4 52.39 3.90 3 4 4 39.80 3.40 3 4 4 39.70 4.20 -3 4 -4 53.49 4.10 3 4 4 48.00 4.40 -3 4 -4 45.30 2.70 -3 4 -4 53.19 4.90 3 4 4 39.70 4.10 4 -5 -4 2.20 1.60 -4 -5 4 2.50 1.30 4 -5 -4 2.00 1.60 4 -5 -4 2.20 1.50 -4 -5 4 4.40 1.50 4 -5 -4 1.50 1.40 -4 -5 4 2.40 1.00 4 5 -4 1.10 2.40 4 5 -4 0.20 2.20 4 5 -4 4.20 1.70 -4 5 4 0.10 1.80 -4 5 4 2.50 1.20 3 -5 -4 19.40 2.90 3 -5 -4 19.70 2.10 3 -5 -4 18.90 1.60 -3 -5 4 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2.50 3 -6 -4 15.40 2.30 -3 -6 4 16.80 1.90 -3 -6 4 18.50 1.90 -3 -6 4 18.70 1.50 3 -6 -4 16.80 1.70 3 -6 -4 19.60 3.10 -3 -6 4 14.00 2.30 -3 6 4 19.00 3.80 -3 6 4 22.00 1.80 3 6 -4 19.90 2.80 3 6 -4 20.30 4.20 3 6 -4 16.20 2.50 3 6 -4 14.50 3.60 -2 -6 4 56.99 2.70 -2 -6 4 61.59 3.60 2 -6 -4 58.49 3.50 2 -6 -4 54.59 3.30 2 -6 -4 58.79 3.40 2 -6 -4 57.39 4.10 -2 -6 4 55.39 3.10 -2 -6 4 59.19 3.40 -2 -6 4 63.19 2.40 -2 6 4 61.49 2.70 2 6 -4 56.69 3.50 2 6 -4 61.19 5.80 -2 6 4 58.89 3.60 2 6 -4 63.39 6.30 -2 6 4 58.29 5.70 2 6 -4 57.49 3.80 1 -6 -4 292.77 8.60 -1 -6 4 308.27 8.90 1 -6 -4 301.87 8.60 1 -6 -4 303.17 8.70 -1 -6 4 305.77 8.80 1 -6 -4 304.67 9.50 -1 -6 4 305.97 8.50 1 -6 -4 295.87 10.30 1 6 -4 299.57 12.80 1 6 -4 291.97 13.50 1 6 -4 299.27 8.20 -1 6 4 316.87 9.50 -1 6 4 316.67 12.60 -1 6 4 315.77 13.40 1 6 -4 312.47 10.30 -1 6 4 293.87 7.20 0 -6 -4 8.40 1.10 0 -6 4 6.20 1.00 0 -6 -4 6.60 1.40 0 -6 -4 4.10 1.10 0 -6 4 7.30 1.30 0 -6 -4 5.80 1.40 0 -6 4 6.50 1.20 0 -6 -4 6.70 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180.38 8.70 -1 -4 9 173.38 7.00 1 -4 -9 160.48 7.60 1 -4 -9 174.88 8.40 -1 -4 9 173.48 7.40 1 -4 -9 155.28 8.90 -1 -4 9 164.08 6.10 1 4 -9 151.68 14.50 -1 4 9 159.98 5.40 -1 4 9 167.18 7.50 -1 4 9 173.18 9.00 1 4 -9 154.18 10.00 -1 4 9 160.68 7.10 1 4 -9 177.48 9.40 1 4 -9 169.18 6.50 1 4 -9 168.58 7.40 0 -4 9 31.10 2.70 0 -4 -9 33.40 2.00 0 -4 9 30.00 2.90 0 -4 -9 39.00 4.90 0 -4 -9 39.50 4.00 0 -4 -9 35.10 3.60 0 -4 9 29.00 3.00 0 -4 -9 30.20 3.10 0 4 9 33.90 3.10 0 4 9 28.60 3.80 0 4 9 32.80 2.10 0 4 -9 31.50 3.80 0 4 -9 32.60 5.00 0 4 -9 31.40 2.60 0 4 9 30.70 3.80 0 4 -9 36.30 4.90 -1 -4 -9 38.80 5.00 1 -4 9 38.30 2.90 1 -4 9 28.60 3.60 -1 -4 -9 36.10 3.80 1 -4 9 38.90 3.40 -1 -4 -9 36.90 3.60 -1 -4 -9 39.10 4.00 -1 -4 -9 38.30 3.30 -1 4 -9 37.40 3.80 1 4 9 43.00 2.90 -1 4 -9 30.70 5.60 1 4 9 31.20 2.20 1 4 9 37.90 3.40 1 4 9 36.80 4.00 -1 4 -9 31.10 5.40 -1 4 -9 51.19 5.40 -2 -4 -9 3.00 2.60 -2 -4 -9 1.30 1.90 -2 -4 -9 1.50 1.50 2 -4 9 1.20 0.90 2 -4 9 1.80 1.10 -2 4 -9 -0.30 2.30 -2 4 -9 2.30 2.10 -2 4 -9 1.90 1.70 2 4 9 -0.70 1.20 2 4 9 2.30 0.80 2 4 9 0.40 1.30 -2 -5 9 130.79 6.30 -2 -5 9 122.19 4.90 2 -5 -9 125.49 7.90 2 -5 -9 125.09 6.90 -2 -5 9 134.49 5.30 2 -5 -9 134.89 7.10 -2 -5 9 118.99 6.30 -2 5 9 128.89 5.50 2 5 -9 119.59 6.00 2 5 -9 128.19 9.90 -2 5 9 133.29 6.80 2 5 -9 149.69 8.70 -2 5 9 114.69 8.50 1 -5 -9 298.67 12.10 1 -5 -9 268.07 10.90 -1 -5 9 288.37 8.60 1 -5 -9 282.67 10.80 -1 -5 9 288.47 10.30 -1 -5 9 291.67 9.80 -1 5 9 288.07 10.70 1 5 -9 287.77 14.10 1 5 -9 273.07 13.70 1 5 -9 271.37 10.40 -1 5 9 286.17 13.10 1 5 -9 295.07 9.00 -1 5 9 286.37 12.00 -1 5 9 283.97 8.70 1 5 -9 273.57 12.50 0 -5 9 1.10 1.30 0 -5 9 1.10 0.90 0 -5 -9 -0.40 1.20 0 -5 -9 1.50 1.30 0 -5 -9 1.30 1.00 0 -5 -9 1.40 0.60 0 -5 9 2.20 1.10 0 -5 -9 3.80 2.20 0 5 -9 1.10 2.10 0 5 -9 4.20 1.80 0 5 9 -0.70 1.90 0 5 9 3.30 1.20 0 5 9 0.00 1.40 0 5 -9 1.70 1.60 -1 -5 -9 20.90 3.30 -1 -5 -9 27.10 3.00 -1 -5 -9 23.20 3.20 1 -5 9 28.70 3.00 1 -5 9 24.80 2.50 -1 -5 -9 25.80 3.20 1 -5 9 28.00 2.50 -1 -5 -9 24.30 4.20 1 -5 9 26.40 3.00 -1 5 -9 29.00 3.30 1 5 9 28.30 2.40 -1 5 -9 26.10 5.40 -1 5 -9 24.30 4.40 1 5 9 31.70 3.80 1 5 9 25.90 2.90 2 -6 -9 27.30 4.20 -2 -6 9 23.80 4.10 2 -6 -9 22.90 3.20 2 -6 -9 21.90 2.40 2 -6 -9 16.20 2.90 -2 -6 9 22.50 2.70 2 6 -9 23.80 5.30 -2 6 9 19.00 2.00 -2 6 9 14.50 2.70 2 6 -9 25.00 2.90 2 6 -9 18.60 3.50 2 6 -9 15.90 3.20 -2 6 9 17.40 4.30 1 -6 -9 317.77 12.60 1 -6 -9 300.67 9.30 1 -6 -9 319.27 11.70 -1 -6 9 303.87 10.40 1 -6 -9 331.87 11.80 -1 -6 9 297.77 9.20 -1 -6 9 301.57 10.90 -1 6 9 316.27 13.80 -1 6 9 321.57 9.50 1 6 -9 316.27 12.00 1 6 -9 308.27 15.10 -1 6 9 305.87 14.50 1 6 -9 339.47 15.70 1 6 -9 322.77 13.70 0 -6 9 28.80 3.00 0 -6 -9 20.50 3.20 0 -6 -9 26.60 2.00 0 -6 -9 25.60 3.90 0 -6 9 29.50 3.00 0 -6 9 22.40 2.10 0 -6 -9 25.90 3.10 0 6 -9 22.10 4.30 0 6 9 20.00 3.00 0 6 9 21.30 3.80 0 6 -9 24.60 4.90 0 6 -9 20.80 4.10 0 6 9 27.30 4.50 0 6 -9 23.00 4.10 1 -6 9 90.39 4.60 1 -6 9 89.49 4.30 -1 -6 -9 85.89 6.20 1 -6 9 85.79 5.30 1 -6 9 81.79 6.20 1 -6 9 103.19 4.90 -1 -6 -9 83.69 5.70 -1 -6 -9 94.29 6.20 -1 -6 -9 102.79 7.80 -1 6 -9 87.89 5.80 1 6 9 90.29 4.40 1 6 9 91.79 7.10 1 6 9 84.69 7.20 -1 6 -9 82.99 7.10 -1 6 -9 83.49 8.20 -1 -7 9 1.60 0.90 -1 -7 9 -1.10 0.80 1 -7 -9 0.40 1.30 1 -7 -9 1.00 0.70 -1 -7 9 0.90 1.10 1 -7 -9 1.40 1.30 -1 7 9 -0.40 1.10 1 7 -9 -0.10 1.40 -1 7 9 2.50 2.30 1 7 -9 -1.00 1.90 -1 7 9 0.80 2.30 1 7 -9 -1.20 2.20 1 7 -9 0.50 2.20 0 -7 9 1.30 1.00 0 -7 9 2.90 1.20 0 -7 9 2.90 1.30 0 -7 -9 6.90 2.20 0 -7 -9 0.70 1.30 0 -7 -9 6.10 1.80 0 7 -9 4.40 2.30 0 7 -9 0.60 2.50 0 7 -9 2.80 2.50 0 7 9 1.40 2.10 0 7 9 3.30 3.30 0 7 9 1.70 1.50 0 7 -9 3.90 1.50 3 0 -10 59.79 5.80 3 0 -10 61.39 6.30 -3 0 10 65.29 5.20 3 0 -10 63.69 11.50 3 0 -10 64.19 5.40 -3 0 10 58.79 4.10 -2 0 10 1.40 0.70 -2 0 10 2.70 1.10 2 0 -10 2.50 1.50 -2 0 10 -0.90 0.80 2 0 -10 0.60 1.50 2 0 -10 -0.90 2.40 2 0 -10 6.40 2.60 2 0 -10 4.60 2.20 1 0 -10 204.88 12.40 1 0 -10 204.38 8.50 1 0 -10 217.88 11.70 -1 0 10 213.08 7.50 -1 0 10 204.38 7.70 -1 0 10 210.88 7.50 1 0 -10 211.48 11.70 0 0 10 657.83 15.60 0 0 -10 643.84 22.80 0 0 -10 654.73 17.40 0 0 10 657.23 16.40 0 0 -10 628.44 20.00 0 0 10 655.13 16.80 0 0 -10 688.23 22.90 -1 0 -10 89.09 6.20 -1 0 -10 88.39 5.10 1 0 10 96.39 4.90 1 0 10 94.59 5.00 -1 0 -10 88.19 6.80 -1 0 -10 98.59 8.30 -1 0 -10 97.79 5.10 -2 0 -10 982.10 26.90 -2 0 -10 913.81 31.00 2 0 10 958.70 22.70 2 0 10 943.21 23.00 -2 0 -10 934.51 26.00 -2 0 -10 981.50 24.10 -3 -1 10 17.60 2.50 3 -1 -10 21.40 4.60 -3 -1 10 22.90 2.50 3 -1 -10 20.70 3.80 3 -1 -10 23.50 4.70 3 -1 -10 18.10 5.60 3 1 -10 18.40 4.00 3 1 -10 21.40 5.50 3 1 -10 24.90 3.80 -3 1 10 27.60 2.50 -3 1 10 22.10 2.50 3 1 -10 21.50 3.20 -2 -1 10 17.00 2.30 -2 -1 10 24.80 2.20 -2 -1 10 18.70 2.30 2 -1 -10 30.90 4.90 2 -1 -10 19.80 4.00 2 -1 -10 23.30 3.70 2 -1 -10 24.10 2.90 2 -1 -10 23.70 5.30 2 1 -10 24.80 2.90 -2 1 10 18.60 3.20 2 1 -10 25.70 3.10 -2 1 10 20.30 2.80 -2 1 10 19.50 2.10 2 1 -10 13.60 4.00 2 1 -10 20.00 3.70 1 -1 -10 59.19 6.50 -1 -1 10 61.29 5.30 1 -1 -10 72.69 6.80 -1 -1 10 56.89 3.60 -1 -1 10 69.09 3.90 -1 -1 10 62.49 3.60 -1 1 10 69.99 3.90 1 1 -10 64.09 8.00 -1 1 10 66.59 3.80 1 1 -10 63.39 6.50 1 1 -10 70.69 4.60 -1 1 10 68.79 4.10 1 1 -10 61.59 6.10 0 -1 -10 34.90 5.30 0 -1 -10 23.50 2.80 0 -1 10 22.60 4.00 0 -1 10 27.70 2.40 0 -1 -10 23.50 3.80 0 -1 -10 26.40 5.00 0 1 10 25.80 2.40 0 1 -10 28.40 3.00 0 1 -10 27.10 4.70 0 1 10 29.40 2.50 0 1 -10 20.30 3.80 0 1 -10 28.30 5.50 0 1 10 29.10 2.50 -1 -1 -10 29.40 5.50 -1 -1 -10 41.30 4.10 -1 -1 -10 31.10 3.20 -1 -1 -10 37.20 4.30 1 -1 10 42.50 3.10 -1 -1 -10 37.90 3.30 1 -1 10 36.60 3.10 -1 1 -10 35.80 3.20 -1 1 -10 36.20 3.70 -1 1 -10 37.20 6.00 1 1 10 40.50 3.00 1 1 10 35.00 2.80 1 1 10 35.00 2.90 -1 1 -10 40.10 4.00 -1 1 -10 35.90 5.30 1 1 10 43.10 3.10 -2 -1 -10 46.50 4.70 -2 -1 -10 44.30 4.10 2 -1 10 35.80 3.70 -2 -1 -10 46.00 4.70 -2 -1 -10 39.40 6.70 2 -1 10 47.20 3.70 -2 1 -10 46.70 4.80 2 1 10 39.80 3.20 -2 1 -10 47.50 6.50 2 1 10 40.80 3.70 -2 1 -10 47.60 3.90 2 1 10 44.70 3.30 -2 1 -10 44.70 4.60 3 -2 -10 1.00 3.20 3 -2 -10 0.30 3.10 3 -2 -10 2.20 1.70 3 -2 -10 3.80 2.00 -3 -2 10 0.80 1.00 -3 -2 10 1.00 0.80 -3 2 10 1.10 1.00 3 2 -10 -0.80 2.10 3 2 -10 1.60 1.70 -3 2 10 2.00 0.90 -3 2 10 -0.20 0.70 3 2 -10 0.00 2.40 3 2 -10 0.40 2.20 2 -2 -10 5.90 1.90 -2 -2 10 10.00 1.70 2 -2 -10 7.40 3.60 -2 -2 10 8.30 1.80 -2 -2 10 6.20 1.20 2 -2 -10 15.70 3.90 2 2 -10 4.30 1.60 -2 2 10 10.40 1.80 -2 2 10 8.10 1.80 2 2 -10 8.20 3.60 -2 2 10 9.90 1.80 2 2 -10 9.60 2.50 2 2 -10 10.30 2.90 -1 -2 10 15.60 1.80 1 -2 -10 23.50 4.80 1 -2 -10 12.30 2.40 1 -2 -10 16.40 3.70 1 -2 -10 22.70 4.20 -1 -2 10 14.90 2.30 -1 2 10 12.40 1.80 1 2 -10 16.30 3.70 -1 2 10 16.60 1.80 -1 2 10 14.10 2.30 1 2 -10 19.60 3.00 1 2 -10 9.10 2.90 1 2 -10 17.10 4.00 0 -2 -10 29.10 3.00 0 -2 10 25.60 2.60 0 -2 10 25.70 2.40 0 -2 -10 17.40 4.10 0 -2 -10 23.00 3.90 0 -2 -10 28.70 3.90 0 2 -10 26.20 4.40 0 2 10 25.00 2.90 0 2 -10 30.20 5.30 0 2 -10 19.90 3.80 0 2 -10 29.60 2.80 0 2 10 28.00 2.40 0 2 10 22.30 2.50 0 2 10 23.30 2.20 -1 -2 -10 16.70 4.20 -1 -2 -10 8.90 2.30 1 -2 10 11.90 2.00 -1 -2 -10 16.40 2.80 1 -2 10 10.50 1.70 -1 -2 -10 10.60 2.60 -1 -2 -10 14.80 2.30 -1 2 -10 11.10 2.90 1 2 10 14.70 1.80 -1 2 -10 13.30 3.90 -1 2 -10 9.00 2.00 -1 2 -10 9.10 1.90 1 2 10 12.60 2.30 1 2 10 9.60 1.90 1 2 10 8.00 1.40 -1 2 -10 12.20 3.80 -2 -3 10 36.50 3.30 -2 -3 10 40.00 2.80 2 -3 -10 41.00 3.90 2 -3 -10 36.70 5.30 -2 -3 10 41.00 2.90 2 -3 -10 36.00 5.10 -2 -3 10 36.10 2.80 2 -3 -10 36.30 5.50 -2 3 10 49.00 3.80 -2 3 10 41.30 4.90 2 3 -10 41.50 4.10 2 3 -10 45.30 5.00 2 3 -10 37.60 3.60 -2 3 10 35.40 2.70 2 3 -10 31.40 5.70 -2 3 10 37.40 2.90 1 -3 -10 40.10 5.20 -1 -3 10 50.09 3.30 1 -3 -10 46.20 4.80 1 -3 -10 46.90 5.00 -1 -3 10 42.40 3.50 1 -3 -10 45.70 4.00 1 3 -10 45.10 3.60 -1 3 10 48.20 3.80 1 3 -10 55.19 6.20 1 3 -10 52.39 5.20 -1 3 10 51.89 6.30 -1 3 10 46.30 3.00 -1 3 10 49.20 3.20 1 3 -10 49.20 6.00 0 -3 10 209.98 8.50 0 -3 -10 215.08 10.20 0 -3 10 200.68 7.50 0 -3 -10 221.88 9.10 0 -3 -10 190.98 12.50 0 -3 -10 206.88 11.40 0 3 -10 206.68 10.70 0 3 10 216.68 7.10 0 3 -10 206.88 7.70 0 3 -10 229.08 11.70 0 3 -10 210.68 12.40 0 3 10 208.48 8.40 0 3 10 222.88 9.00 -1 -3 -10 33.70 5.80 -1 -3 -10 46.50 3.50 1 -3 10 44.50 3.70 -1 -3 -10 41.20 4.10 1 -3 10 39.30 3.10 -1 -3 -10 39.60 3.80 -1 -3 -10 38.60 4.40 1 3 10 40.00 2.80 -1 3 -10 33.00 5.60 1 3 10 34.60 3.70 -1 3 -10 49.60 6.20 1 3 10 37.80 3.00 1 3 10 39.50 3.50 -1 3 -10 44.20 4.20 2 -4 -10 72.99 5.90 2 -4 -10 82.99 5.70 -2 -4 10 73.79 4.00 -2 -4 10 79.69 5.10 2 -4 -10 77.39 6.90 -2 -4 10 82.49 4.20 2 -4 -10 79.59 6.50 2 4 -10 78.89 5.00 -2 4 10 74.49 6.60 -2 4 10 75.59 5.20 -2 4 10 79.89 4.30 2 4 -10 66.49 6.30 2 4 -10 73.79 5.90 -2 4 10 73.39 5.00 2 4 -10 81.19 8.10 -1 -4 10 94.99 4.60 1 -4 -10 94.59 5.90 -1 -4 10 86.89 5.40 1 -4 -10 92.19 7.30 1 -4 -10 105.89 6.70 1 -4 -10 100.99 6.70 -1 4 10 84.29 6.50 -1 4 10 84.39 5.40 -1 4 10 90.79 4.60 1 4 -10 91.29 7.10 1 4 -10 102.89 8.40 -1 4 10 95.39 6.40 1 4 -10 100.69 8.60 1 4 -10 90.29 4.90 0 -4 -10 22.50 3.50 0 -4 -10 20.90 4.30 0 -4 -10 20.70 3.30 0 -4 10 26.90 2.80 0 -4 10 26.40 2.40 0 -4 -10 22.40 3.30 0 4 -10 17.10 4.30 0 4 10 26.50 2.90 0 4 -10 17.30 4.10 0 4 10 24.40 4.00 -1 -4 -10 72.69 5.50 1 -4 10 66.29 4.70 -1 -4 -10 73.39 7.10 -1 -4 -10 73.69 5.20 -1 -4 -10 68.89 5.60 -1 -4 -10 65.49 4.60 1 -4 10 62.99 4.00 -1 4 -10 58.09 5.00 -1 4 -10 71.59 7.60 1 4 10 58.69 5.10 1 4 10 60.89 3.80 1 4 10 66.09 4.70 -1 4 -10 67.79 7.20 2 -5 -10 10.40 2.60 -2 -5 10 7.00 1.50 -2 -5 10 5.60 2.20 -2 -5 10 9.30 1.70 2 -5 -10 9.20 2.60 -2 -5 10 7.60 1.80 2 -5 -10 12.70 2.50 -2 5 10 10.60 1.80 2 5 -10 12.10 3.20 2 5 -10 9.80 2.90 -2 5 10 9.50 2.10 2 5 -10 4.70 1.60 -2 5 10 10.10 3.30 -1 -5 10 9.80 2.20 1 -5 -10 10.70 2.60 -1 -5 10 8.50 2.00 1 -5 -10 8.60 2.40 -1 -5 10 13.20 1.90 1 -5 -10 10.30 2.20 1 5 -10 13.00 3.90 -1 5 10 8.40 2.00 1 5 -10 8.30 2.60 1 5 -10 7.40 3.20 -1 5 10 5.20 2.30 -1 5 10 8.70 1.60 -1 5 10 3.00 2.90 0 -5 10 8.80 1.70 0 -5 -10 15.10 3.80 0 -5 10 5.80 1.60 0 -5 10 8.10 2.10 0 -5 -10 7.60 2.10 0 -5 -10 6.20 2.10 0 -5 -10 5.50 2.20 0 5 10 6.10 1.80 0 5 -10 6.20 3.00 0 5 -10 8.10 2.90 0 5 -10 13.30 3.60 0 5 10 5.60 2.40 2 0 -11 2.50 2.90 -2 0 11 -0.50 0.50 2 0 -11 -1.20 2.10 2 0 -11 -0.40 1.60 2 0 -11 -0.90 2.30 2 0 -11 -1.40 1.30 -2 0 11 2.20 0.90 -2 0 11 2.20 1.10 -1 0 11 -0.20 0.60 1 0 -11 0.70 2.60 1 0 -11 0.20 2.70 -1 0 11 -0.10 0.60 1 0 -11 2.30 2.00 1 0 -11 -1.20 1.10 -1 0 11 -0.10 1.00 0 0 -11 4.10 1.50 0 0 -11 0.20 2.10 0 0 -11 3.40 2.70 0 0 11 5.80 1.50 0 0 11 5.20 1.30 0 0 11 5.10 1.30 1 0 11 0.50 0.70 -1 0 -11 0.00 1.10 1 0 11 1.10 0.90 -1 0 -11 1.40 1.30 -1 0 -11 -2.40 1.50 2 -1 -11 64.39 5.20 2 -1 -11 83.89 8.10 -2 -1 11 71.89 4.70 2 -1 -11 72.99 7.10 2 -1 -11 81.39 4.90 -2 -1 11 65.39 4.20 2 -1 -11 76.89 7.80 -2 -1 11 79.19 4.40 2 1 -11 74.69 8.20 -2 1 11 73.59 4.30 2 1 -11 69.89 7.00 2 1 -11 78.49 4.90 -2 1 11 73.59 4.40 -2 1 11 61.69 4.40 2 1 -11 76.69 5.50 2 1 -11 75.89 7.60 1 -1 -11 28.70 5.30 1 -1 -11 28.80 5.40 1 -1 -11 36.60 6.20 1 -1 -11 35.40 3.70 -1 -1 11 33.70 2.80 -1 -1 11 44.90 3.50 -1 -1 11 36.90 3.00 1 1 -11 37.90 3.70 1 1 -11 54.69 6.30 -1 1 11 37.70 3.10 1 1 -11 32.60 5.70 -1 1 11 39.10 3.30 1 1 -11 38.50 6.00 0 -1 -11 42.50 5.70 0 -1 -11 55.29 5.80 0 -1 11 53.09 4.00 0 -1 -11 52.79 5.10 0 -1 11 55.59 3.70 0 -1 -11 48.20 4.20 0 1 -11 51.69 7.30 0 1 -11 54.09 6.60 0 1 11 57.29 3.80 0 1 11 53.19 3.70 0 1 -11 55.49 5.90 0 1 11 52.79 3.60 0 1 -11 47.70 4.10 -1 -1 -11 88.19 6.60 -1 -1 -11 86.39 6.70 -1 -1 -11 97.09 9.00 1 -1 11 86.89 5.20 1 -1 11 82.29 5.50 -1 -1 -11 105.19 6.00 1 1 11 91.49 5.00 1 1 11 93.09 4.70 -1 1 -11 81.99 7.20 -1 1 -11 90.39 5.30 1 1 11 88.09 4.90 -1 1 -11 89.69 7.40 -2 -2 11 63.69 4.00 2 -2 -11 60.99 7.40 2 -2 -11 54.29 6.70 -2 -2 11 61.99 4.40 2 -2 -11 60.39 5.50 2 -2 -11 47.90 6.50 -2 -2 11 59.89 3.80 2 2 -11 55.39 5.30 -2 2 11 59.49 3.80 2 2 -11 59.09 4.70 -2 2 11 62.39 4.60 2 2 -11 59.99 6.50 2 2 -11 61.99 7.20 2 2 -11 66.89 7.60 -2 2 11 57.39 4.00 -1 -2 11 13.60 2.40 1 -2 -11 10.00 3.20 1 -2 -11 11.10 3.10 1 -2 -11 5.50 3.00 1 -2 -11 12.00 2.50 -1 -2 11 8.40 1.60 1 2 -11 13.40 4.10 1 2 -11 16.50 4.00 -1 2 11 14.00 2.40 -1 2 11 9.60 1.80 -1 2 11 13.80 2.10 1 2 -11 5.70 2.20 1 2 -11 15.10 3.70 0 -2 11 50.39 3.60 0 -2 -11 49.50 5.30 0 -2 11 48.90 3.90 0 -2 -11 46.80 4.50 0 -2 -11 52.99 4.40 0 -2 -11 51.09 6.20 0 2 -11 54.19 7.30 0 2 -11 51.29 3.90 0 2 -11 41.20 6.10 0 2 11 48.80 3.50 0 2 11 46.50 3.70 0 2 -11 44.80 6.20 0 2 11 48.00 3.30 -1 -2 -11 36.00 3.70 1 -2 11 30.20 3.10 1 -2 11 33.60 3.00 -1 -2 -11 32.40 3.20 -1 -2 -11 30.00 5.30 -1 -2 -11 22.80 4.80 -1 -2 -11 23.60 5.40 1 2 11 28.10 2.70 -1 2 -11 33.80 6.10 -1 2 -11 30.60 6.20 -1 2 -11 27.80 5.20 1 2 11 35.80 3.30 1 2 11 28.90 2.60 -1 2 -11 33.40 3.20 -2 -3 11 26.90 3.00 -2 -3 11 34.20 3.00 2 -3 -11 30.30 3.80 2 -3 -11 26.70 4.50 -2 -3 11 22.60 2.50 2 -3 -11 34.90 5.40 2 -3 -11 27.00 5.10 -2 3 11 29.40 2.70 2 3 -11 30.00 4.80 2 3 -11 19.50 4.80 2 3 -11 37.10 3.80 -2 3 11 34.20 2.80 2 3 -11 25.40 5.40 1 -3 -11 13.10 2.60 1 -3 -11 6.40 2.80 1 -3 -11 7.30 2.70 -1 -3 11 9.20 1.70 -1 -3 11 13.60 2.20 1 -3 -11 13.60 3.80 -1 3 11 13.30 2.50 1 3 -11 16.30 3.90 1 3 -11 6.30 3.30 1 3 -11 7.80 2.10 -1 3 11 9.70 1.70 1 3 -11 14.00 3.70 0 -3 -11 25.00 5.40 0 -3 -11 22.40 3.30 0 -3 11 28.40 3.00 0 -3 -11 25.10 3.60 0 -3 -11 26.70 4.20 0 -3 11 27.00 2.60 0 3 11 25.30 2.30 0 3 -11 31.10 3.10 0 3 11 27.20 3.00 0 3 11 25.90 2.60 0 3 -11 30.20 5.60 0 3 -11 24.30 5.30 0 3 -11 25.50 4.90 1 -4 -11 10.00 2.90 -1 -4 11 12.10 1.90 1 -4 -11 7.70 2.70 1 -4 -11 12.60 2.90 -1 -4 11 9.20 2.00 1 -4 -11 9.50 3.50 -1 4 11 11.20 2.40 1 4 -11 6.30 3.10 1 4 -11 9.00 2.30 1 4 -11 10.00 4.50 1 4 -11 4.40 2.90 0 -4 11 18.90 2.30 0 -4 11 16.30 2.80 0 -4 -11 14.50 3.30 0 -4 -11 22.90 3.60 0 -4 -11 22.30 4.50 0 -4 -11 22.30 4.20 0 4 -11 25.10 4.70 0 4 -11 15.20 4.00 0 4 11 16.90 3.70 0 4 11 22.00 2.50 0 4 11 21.70 3.20 -1 0 12 171.38 6.90 1 0 -12 166.88 11.00 1 0 -12 169.48 14.30 1 0 -12 150.88 7.80 1 0 -12 162.18 11.90 -1 0 12 152.98 7.00 -1 0 12 165.08 7.40 0 0 -12 204.18 13.50 0 0 -12 205.58 10.60 0 0 12 219.48 8.70 0 0 -12 203.98 9.20 0 0 12 201.78 8.10 0 0 -12 195.68 12.20 1 -1 -12 24.80 3.60 -1 -1 12 25.30 2.90 -1 -1 12 24.70 3.50 1 -1 -12 27.70 5.80 1 -1 -12 16.80 4.30 1 -1 -12 24.70 4.90 -1 1 12 25.50 3.00 1 1 -12 30.00 5.60 1 1 -12 19.80 5.30 1 1 -12 23.10 5.80 -1 1 12 24.80 2.80 1 1 -12 25.20 3.70 -1 1 12 20.20 2.40 0 -1 -12 20.10 3.50 0 -1 -12 27.60 3.80 0 -1 -12 26.20 5.00 0 -1 12 28.20 2.70 0 -1 12 22.60 2.80 0 1 12 26.70 3.00 0 1 12 27.20 2.70 0 1 12 25.70 2.80 0 1 -12 18.30 4.80 0 1 -12 23.50 4.60 0 1 -12 23.70 3.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 44021 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Na1 Na 0.5491(2) 0.63742(8) 0.65284(9) 0.0290(2) Uani 1 1 d . . . . . C1 C 0.1848(4) 0.23465(19) 0.43195(18) 0.0197(3) Uani 1 1 d . . . . . C2 C 0.1726(4) 0.05871(19) 0.44000(17) 0.0186(3) Uani 1 1 d . . . . . C3 C 0.4161(4) 0.05355(19) 0.57304(17) 0.0182(3) Uani 1 1 d . . . . . C4 C 0.4293(4) 0.23768(19) 0.57506(18) 0.0203(3) Uani 1 1 d . . . . . O1 O 0.5663(4) -0.05832(13) 0.65313(15) 0.0241(3) Uani 1 1 d . . . . . O2 O 0.0059(4) -0.05635(15) 0.35884(15) 0.0256(3) Uani 1 1 d D . . . . H1 H -0.145(6) -0.014(3) 0.286(2) 0.031 Uiso 1 1 d D U . . . O3 O 0.0543(4) 0.33982(14) 0.34265(17) 0.0290(3) Uani 1 1 d . . . . . O4 O 0.9939(4) 0.63452(15) 0.49073(16) 0.0303(3) Uani 1 1 d D . . . . H2 H 0.965(8) 0.715(3) 0.433(3) 0.042 Uiso 1 1 d D U . . . H3 H 0.987(7) 0.551(3) 0.434(3) 0.042 Uiso 1 1 d D U . . . O5 O 0.5755(5) 0.34242(14) 0.6562(2) 0.0315(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1 0.0312(4) 0.0242(3) 0.0289(4) -0.0033(3) -0.0055(3) -0.0005(3) C1 0.0216(7) 0.0184(8) 0.0179(7) -0.0005(6) -0.0017(5) 0.0008(6) C2 0.0197(7) 0.0177(8) 0.0172(7) 0.0004(6) -0.0017(5) -0.0002(5) C3 0.0194(7) 0.0169(7) 0.0174(7) -0.0001(6) -0.0002(5) -0.0002(5) C4 0.0228(7) 0.0173(7) 0.0193(8) 0.0003(6) -0.0024(6) 0.0002(6) O1 0.0297(6) 0.0186(5) 0.0208(5) 0.0023(5) -0.0078(4) 0.0022(5) O2 0.0344(7) 0.0171(6) 0.0215(6) 0.0001(5) -0.0094(5) -0.0022(5) O3 0.0401(7) 0.0192(6) 0.0242(6) 0.0033(5) -0.0083(5) 0.0029(5) O4 0.0406(8) 0.0209(6) 0.0275(7) 0.0005(5) -0.0015(6) 0.0004(5) O5 0.0406(7) 0.0195(6) 0.0300(7) -0.0038(6) -0.0108(5) -0.0034(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O4 Na1 O4 100.47(6) 1_455 . ? O4 Na1 O3 170.96(6) 1_455 2_665 ? O4 Na1 O3 87.75(6) . 2_665 ? O4 Na1 O5 91.57(6) 1_455 . ? O4 Na1 O5 88.22(6) . . ? O3 Na1 O5 92.45(6) 2_665 . ? O4 Na1 O1 91.72(5) 1_455 1_565 ? O4 Na1 O1 89.50(6) . 1_565 ? O3 Na1 O1 84.53(5) 2_665 1_565 ? O5 Na1 O1 176.29(7) . 1_565 ? O4 Na1 O3 80.86(5) 1_455 2_565 ? O4 Na1 O3 176.41(5) . 2_565 ? O3 Na1 O3 90.72(6) 2_665 2_565 ? O5 Na1 O3 95.09(6) . 2_565 ? O1 Na1 O3 87.12(5) 1_565 2_565 ? O4 Na1 Na1 39.94(4) 1_455 1_455 ? O4 Na1 Na1 140.41(4) . 1_455 ? O3 Na1 Na1 131.74(5) 2_665 1_455 ? O5 Na1 Na1 92.19(5) . 1_455 ? O1 Na1 Na1 91.44(4) 1_565 1_455 ? O3 Na1 Na1 41.01(4) 2_565 1_455 ? O4 Na1 Na1 140.06(4) 1_455 1_655 ? O4 Na1 Na1 39.59(4) . 1_655 ? O3 Na1 Na1 48.26(5) 2_665 1_655 ? O5 Na1 Na1 87.82(5) . 1_655 ? O1 Na1 Na1 88.56(4) 1_565 1_655 ? O3 Na1 Na1 138.99(4) 2_565 1_655 ? Na1 Na1 Na1 180.0 1_455 1_655 ? O3 C1 C2 135.22(17) . . ? O3 C1 C4 135.46(16) . . ? C2 C1 C4 89.31(13) . . ? O2 C2 C3 132.23(14) . . ? O2 C2 C1 134.58(14) . . ? C3 C2 C1 93.19(14) . . ? O1 C3 C2 135.24(15) . . ? O1 C3 C4 134.94(14) . . ? C2 C3 C4 89.79(13) . . ? O5 C4 C3 136.00(15) . . ? O5 C4 C1 136.37(16) . . ? C3 C4 C1 87.63(12) . . ? C3 O1 Na1 135.64(10) . 1_545 ? C1 O3 Na1 137.70(13) . 2_464 ? C1 O3 Na1 105.44(12) . 2_564 ? Na1 O3 Na1 90.72(6) 2_464 2_564 ? Na1 O4 Na1 100.47(6) 1_655 . ? C4 O5 Na1 132.81(13) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Na1 O4 2.3522(16) 1_455 ? Na1 O4 2.3694(16) . ? Na1 O3 2.3820(18) 2_665 ? Na1 O5 2.4045(15) . ? Na1 O1 2.4788(13) 1_565 ? Na1 O3 2.7085(19) 2_565 ? Na1 Na1 3.6294(6) 1_455 ? Na1 Na1 3.6294(6) 1_655 ? C1 O3 1.246(2) . ? C1 C2 1.436(2) . ? C1 C4 1.5058(18) . ? C2 O2 1.3032(19) . ? C2 C3 1.4287(19) . ? C3 O1 1.2573(19) . ? C3 C4 1.500(2) . ? C4 O5 1.216(2) . ? 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 _geom_hbond_publ_flag O2 H1 O1 0.883(19) 1.629(19) 2.5107(16) 178(2) 2_454 yes O4 H2 O2 0.85(2) 2.00(2) 2.8096(17) 159(3) 1_665 yes O4 H3 O3 0.86(2) 1.95(2) 2.7987(18) 166(2) 1_655 yes