#------------------------------------------------------------------------------ #$Date: 2021-09-21 01:16:08 +0300 (Tue, 21 Sep 2021) $ #$Revision: 269221 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564698.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_1564698 loop_ _publ_author_name 'Zhang, Shiyu' 'Panda, Dillip K.' 'Yadav, Ashok' 'Zhou, Wei' 'Saha, Sourav' _publ_section_title ; Effects of intervalence charge transfer interaction between \p-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal--organic frameworks ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC04338B _journal_year 2021 _chemical_formula_sum 'C20 H10 Na8 O21 S8' _chemical_formula_weight 1026.68 _space_group_crystal_system orthorhombic _space_group_IT_number 72 _space_group_name_Hall '-I 2 2c' _space_group_name_H-M_alt 'I b a m' _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2021-02-03 deposited with the CCDC. 2021-08-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.9733(6) _cell_length_b 23.7417(16) _cell_length_c 6.7824(4) _cell_measurement_reflns_used 4156 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.24 _cell_measurement_theta_min 2.21 _cell_volume 1605.96(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0488 _diffrn_reflns_av_unetI/netI 0.0211 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 9510 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.026 _diffrn_reflns_theta_max 25.026 _diffrn_reflns_theta_min 4.087 _exptl_absorpt_coefficient_mu 0.760 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour brown _exptl_crystal_density_diffrn 2.123 _exptl_crystal_description niddle _exptl_crystal_F_000 1028 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_transmission_factor_max 0.7461 _exptl_transmission_factor_min 0.6854 _refine_diff_density_max 0.705 _refine_diff_density_min -0.606 _refine_diff_density_rms 0.097 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 769 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.155 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0380 _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^)+(0.0407P)^2^+11.1428P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1007 _refine_ls_wR_factor_ref 0.1041 _reflns_Friedel_coverage 0.000 _reflns_number_gt 713 _reflns_number_total 769 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc04338b2.cif _cod_data_source_block MOF-1 _cod_database_code 1564698 _shelx_shelxl_version_number 2016/6 _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 trialA1_a.res in Ibam trialA1_a.res created by SHELXL-2016/6 at 19:56:03 on 16-Mar-2020 REM Old TITL trialA1 in Ibam REM SHELXT solution in Ibam REM R1 0.077, Rweak 0.003, Alpha 0.028, Orientation as input REM Formula found by SHELXT: C15 Na4 O8 S4 CELL 0.71073 9.9733 23.7417 6.7824 90.000 90.000 90.000 ZERR 2.000 0.0006 0.0016 0.0004 0.000 0.000 0.000 LATT 2 SYMM -X, -Y, Z SYMM 1/2-X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H NA O S UNIT 40 20 16 42 16 TEMP -173.160 L.S. 75 SHEL 0.84 5 BOND $H ACTA LIST 6 FMAP 2 PLAN 20 WGHT 0.040700 11.142800 FVAR 0.28523 NA1 3 0.750000 0.250000 0.250000 10.50000 0.01837 0.01473 = 0.01450 0.00190 -0.00057 0.00475 NA2 3 0.928631 0.335044 0.500000 10.50000 0.02902 0.02424 = 0.02744 0.00000 0.00000 -0.00480 S1 5 0.414668 0.414216 0.000000 10.50000 0.01545 0.01109 = 0.02361 0.00000 0.00000 0.00163 S2 5 0.693257 0.456587 0.000000 10.50000 0.01674 0.01084 = 0.02808 0.00000 0.00000 -0.00059 O1 4 0.377883 0.294524 0.000000 10.50000 0.01486 0.01370 = 0.01633 0.00000 0.00000 -0.00504 O2 4 0.593645 0.266492 0.000000 10.50000 0.01543 0.01153 = 0.01483 0.00000 0.00000 0.00360 O3 4 0.848739 0.338506 0.165955 11.00000 0.01660 0.01908 = 0.02212 0.00249 -0.00454 0.00109 C1 1 0.502024 0.303519 0.000000 10.50000 0.01688 0.01214 = 0.00726 0.00000 0.00000 -0.00056 C2 1 0.544637 0.364227 0.000000 10.50000 0.01669 0.01216 = 0.01297 0.00000 0.00000 0.00325 C3 1 0.669754 0.384147 0.000000 10.50000 0.02003 0.01336 = 0.01282 0.00000 0.00000 0.00183 C4 1 0.799653 0.350399 0.000000 10.50000 0.01344 0.01293 = 0.02435 0.00000 0.00000 -0.00422 C5 1 0.521329 0.473190 0.000000 10.50000 0.02079 0.01275 = 0.01598 0.00000 0.00000 0.00244 O2S 4 1.000000 0.500000 0.750000 10.12500 0.04924 0.05598 = 0.04848 0.00000 0.00000 0.00000 O3S 4 0.926137 0.433942 0.569827 10.50000 0.04949 0.03393 = 0.04343 0.00758 -0.00281 0.00835 HKLF 4 REM trialA1_a.res in Ibam REM R1 = 0.0380 for 713 Fo > 4sig(Fo) and 0.0417 for all 769 data REM 88 parameters refined using 0 restraints END WGHT 0.0407 11.1428 REM Highest difference peak 0.705, deepest hole -0.606, 1-sigma level 0.097 Q1 1 0.6019 0.4700 0.0000 10.50000 0.05 0.71 Q2 1 0.9147 0.3898 0.5000 10.50000 0.05 0.62 Q3 1 0.8423 0.3553 0.5000 10.50000 0.05 0.51 Q4 1 0.5699 0.2409 0.0000 10.50000 0.05 0.41 Q5 1 0.3221 0.3078 0.0000 10.50000 0.05 0.39 Q6 1 0.5675 0.2766 0.0000 10.50000 0.05 0.35 Q7 1 0.7301 0.3708 0.0000 10.50000 0.05 0.35 Q8 1 0.8902 0.3240 0.1778 11.00000 0.05 0.34 Q9 1 0.6766 0.4142 0.0000 10.50000 0.05 0.34 Q10 1 0.9724 0.4524 0.5000 10.50000 0.05 0.31 Q11 1 0.8181 0.3510 0.2745 11.00000 0.05 0.31 Q12 1 0.9758 0.4604 0.6613 11.00000 0.05 0.31 Q13 1 0.4905 0.3836 0.0000 10.50000 0.05 0.30 Q14 1 0.5000 0.5000 0.0000 10.25000 0.05 0.30 Q15 1 0.6068 0.3761 0.0000 10.50000 0.05 0.29 Q16 1 0.4799 0.4463 0.0000 10.50000 0.05 0.27 Q17 1 0.8695 0.3556 0.0942 11.00000 0.05 0.27 Q18 1 0.5219 0.3325 0.0000 10.50000 0.05 0.25 Q19 1 0.8354 0.4402 0.6453 11.00000 0.05 0.24 Q20 1 0.3658 0.2782 0.0551 11.00000 0.05 0.23 ; _shelx_res_checksum 12298 _shelx_hkl_file ; 0 -4 0 54.79 4.40 0 4 0 60.19 4.50 0 -6 0 16.10 2.40 0 -6 0 14.00 3.20 0 6 0 17.10 3.60 0 -8 0 337.87 15.80 0 8 0 279.07 15.00 0 -8 0 283.67 12.40 0 10 0 2915.51 90.09 0 -10 0 2866.41 84.69 0 -10 0 2721.23 89.19 0 -12 0 1004.00 40.00 0 -12 0 1029.90 35.30 0 12 0 1009.30 40.30 0 14 0 242.98 16.90 0 -14 0 259.67 17.20 0 -14 0 251.77 13.60 0 16 0 402.76 24.40 0 -16 0 401.46 23.70 0 -16 0 434.36 20.00 0 18 0 146.29 14.60 0 -18 0 143.89 11.00 0 -18 0 130.19 13.50 0 -20 0 277.27 21.20 0 -20 0 280.67 16.70 0 20 0 279.27 21.90 0 -22 0 29.10 5.90 0 22 0 36.20 10.00 0 22 0 46.20 9.60 0 -22 0 59.59 11.90 0 -24 0 1352.56 51.29 0 -24 0 1266.67 59.59 0 24 0 1390.36 57.89 0 -26 0 89.19 15.80 0 -26 0 72.19 11.00 0 26 0 120.79 18.80 0 28 0 184.58 18.50 0 -28 0 164.78 19.20 0 30 0 7.60 4.50 0 -30 0 17.70 5.50 0 32 0 28.50 10.10 0 -32 0 22.10 10.30 1 1 0 757.22 22.90 1 -1 0 702.53 23.00 1 1 0 757.32 23.30 1 -1 0 743.83 22.20 -1 -3 0 155.28 7.00 -1 3 0 161.98 7.50 -1 -3 0 165.18 7.20 1 -3 0 166.18 7.50 1 3 0 176.38 7.10 -1 5 0 45.50 4.50 -1 -5 0 49.60 4.00 -1 -5 0 37.10 3.90 1 -5 0 52.19 4.70 1 5 0 37.40 3.60 1 5 0 41.40 4.10 -1 7 0 2265.57 71.69 -1 -7 0 2284.57 71.19 -1 -7 0 2404.06 69.39 1 7 0 2281.87 69.09 1 7 0 2367.26 70.99 1 -7 0 2184.08 71.09 -1 -9 0 2927.71 87.29 -1 9 0 2795.52 90.49 -1 -9 0 3084.99 90.59 1 -9 0 2825.82 90.09 1 9 0 2892.31 89.89 -1 -11 0 109.69 9.70 -1 11 0 112.19 10.00 -1 -11 0 113.39 8.30 1 11 0 113.29 9.80 1 -11 0 91.69 9.10 -1 -13 0 560.84 26.80 -1 13 0 556.64 27.20 -1 -13 0 544.85 23.10 1 13 0 543.55 26.40 1 -13 0 522.85 26.20 1 -13 0 523.45 21.20 -1 15 0 56.69 9.80 -1 -15 0 63.49 10.30 -1 -15 0 66.99 6.90 1 15 0 62.59 10.00 1 -15 0 60.79 5.90 1 -15 0 47.10 8.70 -1 -17 0 687.83 30.40 -1 -17 0 777.82 36.10 -1 17 0 733.13 36.50 1 17 0 696.13 34.80 1 -17 0 757.22 36.00 1 -17 0 702.13 28.40 -1 -19 0 711.73 36.90 -1 -19 0 779.72 32.60 -1 19 0 711.43 38.00 1 19 0 783.52 38.20 1 -19 0 794.42 38.50 1 -19 0 740.63 30.30 -1 -21 0 490.35 24.60 -1 21 0 456.35 29.90 -1 -21 0 459.45 28.90 1 -21 0 448.06 22.20 1 21 0 459.45 26.30 1 21 0 464.35 29.30 1 -21 0 435.96 28.50 -1 -23 0 138.89 12.90 -1 -23 0 170.58 16.80 -1 23 0 145.79 15.30 1 23 0 151.18 14.70 1 -23 0 141.59 11.80 1 23 0 149.09 16.60 1 -23 0 158.18 16.60 -1 -25 0 68.49 13.50 -1 -25 0 67.49 10.30 -1 25 0 61.09 13.50 1 -25 0 43.10 7.30 1 25 0 40.00 12.50 1 25 0 62.99 11.40 1 -25 0 68.69 13.40 -1 -27 0 12.50 5.80 -1 27 0 -2.00 4.40 -1 -27 0 -1.40 3.40 1 27 0 8.40 5.00 1 -27 0 8.70 5.10 -1 29 0 44.00 10.60 -1 -29 0 38.80 10.50 -1 -29 0 38.10 10.50 1 -29 0 46.90 8.20 1 29 0 38.20 9.50 1 -29 0 45.20 12.10 -1 31 0 108.69 18.10 -1 -31 0 92.79 17.50 1 -31 0 117.99 20.50 -1 33 0 3.60 7.40 -1 -33 0 0.70 5.90 1 -33 0 -6.80 4.90 1 33 0 -2.20 6.00 1 -33 0 -14.80 6.00 -2 0 0 99.59 5.40 -2 0 0 93.39 4.40 -2 0 0 92.49 6.00 2 0 0 98.59 5.30 2 0 0 99.39 6.20 -2 2 0 196.98 8.70 -2 -2 0 202.88 9.90 -2 2 0 228.68 10.40 -2 -2 0 206.48 7.50 -2 -2 0 201.28 9.30 2 2 0 216.48 9.40 2 -2 0 225.08 10.40 2 -2 0 201.68 8.50 2 -2 0 211.98 8.70 -2 4 0 234.98 11.00 -2 -4 0 256.87 11.20 -2 -4 0 234.18 10.00 2 4 0 246.68 8.90 2 -4 0 233.48 7.90 2 -4 0 229.58 10.80 -2 6 0 84.89 6.90 -2 -6 0 97.69 7.00 -2 -6 0 104.79 7.10 2 6 0 98.19 6.20 2 6 0 85.79 6.50 2 -6 0 91.69 7.30 -2 -8 0 482.35 20.40 -2 -8 0 485.55 19.80 -2 8 0 427.16 20.20 2 8 0 467.35 19.40 2 -8 0 480.55 20.80 2 8 0 446.16 19.00 -2 -10 0 1805.62 56.69 -2 -10 0 1796.82 58.59 -2 10 0 1598.34 58.49 2 -10 0 1641.94 58.19 2 10 0 1755.12 56.39 2 10 0 1731.73 56.99 -2 -12 0 52.49 6.90 -2 12 0 50.29 8.50 -2 -12 0 50.99 7.80 2 12 0 38.30 6.70 2 -12 0 54.29 10.10 -2 14 0 784.22 35.60 -2 -14 0 791.22 31.60 -2 -14 0 696.03 36.60 2 -14 0 794.02 34.90 2 14 0 784.82 33.50 -2 -16 0 73.49 8.10 -2 -16 0 70.99 10.80 -2 16 0 54.19 10.30 2 16 0 57.79 9.60 2 -16 0 56.19 10.10 2 -16 0 58.89 5.80 -2 18 0 21.20 6.60 -2 -18 0 10.90 4.30 -2 -18 0 25.40 5.50 2 -18 0 18.60 4.20 2 -18 0 21.80 6.20 2 18 0 21.80 7.00 -2 20 0 620.54 35.00 -2 -20 0 575.74 28.40 -2 -20 0 559.74 32.40 2 -20 0 525.25 31.70 2 20 0 615.74 32.50 2 -20 0 574.74 24.90 2 20 0 593.34 29.10 -2 -22 0 4.90 3.80 -2 22 0 0.80 2.70 -2 22 0 11.10 5.20 -2 -22 0 8.30 4.70 2 -22 0 8.50 3.50 2 -22 0 5.20 4.30 2 22 0 8.80 6.70 2 22 0 8.70 4.30 -2 -24 0 119.69 12.40 -2 -24 0 106.89 16.40 -2 24 0 120.69 14.60 -2 24 0 93.09 20.00 2 24 0 116.99 14.30 2 -24 0 125.29 10.50 2 24 0 134.59 13.80 2 -24 0 108.49 17.40 -2 -26 0 17.50 7.00 -2 26 0 13.30 5.70 2 -26 0 14.50 4.60 2 -26 0 15.90 7.70 2 26 0 14.70 7.30 2 26 0 18.10 6.10 -2 -28 0 172.18 18.80 -2 -28 0 187.48 20.70 -2 28 0 171.68 19.10 2 28 0 209.68 18.30 2 -28 0 209.78 22.10 2 -28 0 169.48 14.40 -2 30 0 192.48 20.60 -2 -30 0 212.18 22.60 2 -30 0 201.68 15.60 2 30 0 211.58 19.30 2 -30 0 243.38 24.60 2 -30 0 175.38 16.90 -2 -32 0 6.10 7.70 -2 32 0 -1.50 6.50 2 -32 0 -3.30 9.50 2 -32 0 -13.50 5.40 2 -32 0 -6.10 4.70 2 32 0 7.70 6.40 -3 1 0 39.00 4.00 -3 -1 0 29.40 4.00 -3 1 0 32.70 3.40 -3 -1 0 29.70 2.70 -3 -1 0 40.80 4.50 -3 1 0 31.00 4.50 3 1 0 36.60 3.90 3 -1 0 27.80 4.40 3 -1 0 26.70 3.50 3 1 0 34.50 4.80 -3 3 0 1890.41 58.49 -3 -3 0 1952.00 56.29 -3 3 0 1872.01 53.49 -3 -3 0 1902.61 60.69 -3 -3 0 1944.91 59.49 -3 3 0 2007.40 61.19 3 -3 0 1876.21 57.49 3 3 0 1951.90 60.69 3 -3 0 1736.83 57.29 3 -3 0 1995.80 61.19 3 3 0 1950.80 59.39 -3 -5 0 91.09 7.60 -3 5 0 96.99 7.10 -3 -5 0 89.29 6.00 -3 -5 0 95.99 7.20 3 -5 0 84.39 6.50 3 5 0 79.29 6.60 3 -5 0 103.39 8.20 -3 7 0 1445.26 46.90 -3 -7 0 1359.26 44.90 -3 -7 0 1325.17 45.70 3 -7 0 1342.07 40.20 3 -7 0 1410.36 46.30 3 7 0 1350.06 45.80 3 7 0 1294.57 41.30 -3 9 0 266.27 15.80 -3 -9 0 253.87 14.60 -3 -9 0 285.07 15.20 3 -9 0 297.47 16.10 3 9 0 269.47 15.00 3 -9 0 281.57 11.40 3 9 0 291.67 13.30 -3 11 0 205.28 14.20 -3 -11 0 187.58 13.10 -3 -11 0 189.48 12.60 3 11 0 186.98 14.30 3 11 0 191.78 11.70 3 -11 0 178.68 13.40 -3 -13 0 792.32 33.70 -3 -13 0 780.92 32.00 -3 13 0 701.93 33.80 3 13 0 733.73 31.30 3 -13 0 789.12 34.10 3 13 0 769.02 31.00 -3 15 0 -0.80 2.60 -3 -15 0 1.10 2.20 -3 -15 0 -1.80 2.30 3 15 0 -0.20 2.30 3 -15 0 2.60 3.10 -3 17 0 137.59 14.10 -3 -17 0 142.29 12.20 -3 -17 0 133.49 13.20 3 17 0 127.29 12.00 3 -17 0 131.49 13.60 -3 -19 0 30.50 6.90 -3 -19 0 27.70 7.50 -3 19 0 30.70 8.70 3 19 0 24.30 5.70 3 -19 0 21.50 4.40 3 -19 0 27.60 7.80 -3 21 0 80.99 13.90 -3 21 0 93.09 15.30 -3 -21 0 77.99 11.30 -3 -21 0 81.09 13.30 3 -21 0 72.79 7.30 3 -21 0 101.29 15.40 3 21 0 81.79 9.40 3 21 0 84.79 12.40 -3 -23 0 314.77 21.90 -3 -23 0 340.77 25.40 -3 23 0 364.06 28.50 -3 23 0 356.86 26.30 3 -23 0 350.86 26.00 3 23 0 294.57 20.10 3 -23 0 332.87 26.10 3 23 0 289.37 22.30 -3 25 0 67.59 13.30 -3 -25 0 70.79 15.90 3 25 0 72.19 11.60 3 -25 0 74.79 8.20 3 -25 0 64.19 10.00 3 25 0 79.79 13.50 3 -25 0 69.09 13.80 -3 27 0 53.29 12.20 -3 -27 0 49.30 11.90 3 -27 0 33.60 9.20 3 27 0 33.30 10.30 3 -27 0 44.30 7.70 3 -27 0 50.39 9.20 3 27 0 46.50 8.90 -3 29 0 0.30 4.70 -3 -29 0 5.80 5.80 3 29 0 1.60 4.40 3 29 0 -4.00 6.70 3 -29 0 -3.40 6.40 3 -29 0 7.70 3.10 3 -29 0 1.30 4.10 -3 31 0 150.98 19.20 -3 -31 0 203.28 22.10 3 31 0 131.59 20.80 3 31 0 139.79 16.00 3 -31 0 94.19 21.50 3 -31 0 128.89 16.70 3 -31 0 169.38 14.20 -3 -33 0 17.40 8.40 -3 33 0 14.70 8.00 3 -33 0 3.10 7.50 3 33 0 19.60 8.10 3 -33 0 -4.30 6.90 -4 0 0 412.56 16.40 -4 0 0 457.15 16.50 -4 0 0 470.55 18.90 -4 0 0 451.05 20.70 4 0 0 425.76 20.00 4 0 0 430.16 18.20 -4 2 0 87.29 7.80 -4 2 0 76.99 6.10 -4 -2 0 84.69 6.80 -4 -2 0 75.69 7.30 -4 -2 0 81.69 5.10 4 2 0 80.79 7.60 4 -2 0 80.09 6.10 4 2 0 75.59 6.50 4 -2 0 73.59 7.40 -4 4 0 1130.79 40.50 -4 -4 0 1173.98 41.80 -4 -4 0 1228.88 38.40 -4 -4 0 1303.07 44.30 -4 4 0 1242.48 43.70 4 -4 0 1210.78 39.60 4 4 0 1242.98 42.00 4 -4 0 1167.28 39.40 4 -4 0 1252.57 44.00 -4 6 0 31.00 5.40 -4 -6 0 33.00 4.80 -4 -6 0 33.50 5.90 -4 -6 0 35.20 6.10 4 6 0 26.00 4.80 4 -6 0 27.50 5.50 4 -6 0 27.50 4.80 -4 8 0 647.74 27.20 -4 -8 0 616.64 26.70 -4 -8 0 616.64 27.70 -4 -8 0 566.94 24.60 4 -8 0 646.94 19.80 4 -8 0 672.13 26.80 4 8 0 596.34 26.20 4 -8 0 626.24 29.00 -4 -10 0 216.18 16.30 -4 10 0 212.08 14.60 -4 -10 0 217.28 13.60 4 -10 0 201.58 9.00 4 -10 0 220.68 14.50 4 10 0 203.68 8.90 4 10 0 200.18 9.20 4 10 0 218.38 13.90 -4 -12 0 110.39 10.10 -4 -12 0 96.29 9.40 -4 12 0 98.69 10.30 4 -12 0 76.19 9.00 4 12 0 104.99 9.80 4 12 0 89.89 6.80 4 12 0 94.59 6.30 4 -12 0 91.89 6.20 -4 14 0 355.06 22.20 -4 -14 0 353.96 20.30 4 14 0 349.67 15.80 4 14 0 346.27 20.00 4 -14 0 331.17 20.90 4 -14 0 339.67 15.30 4 14 0 325.17 16.70 -4 -16 0 716.63 32.70 -4 16 0 661.43 34.90 -4 -16 0 681.53 33.50 4 16 0 681.73 29.10 4 -16 0 727.23 34.70 4 -16 0 694.43 27.00 4 16 0 673.83 27.30 -4 -18 0 307.97 19.90 -4 -18 0 296.07 21.00 -4 18 0 274.67 21.60 4 18 0 308.97 16.50 4 -18 0 252.97 20.00 4 -18 0 322.27 16.40 4 18 0 271.27 17.20 -4 -20 0 143.09 13.80 -4 20 0 117.59 13.90 -4 -20 0 111.99 13.20 4 20 0 142.29 12.50 4 -20 0 133.99 10.80 4 20 0 116.29 10.50 4 -20 0 123.79 14.10 -4 -22 0 3.00 2.40 -4 -22 0 -5.50 2.50 -4 22 0 8.00 4.30 4 -22 0 4.20 2.80 4 -22 0 4.90 4.20 4 22 0 4.10 3.50 4 22 0 2.90 3.00 4 -22 0 10.20 3.40 -4 -24 0 41.70 10.20 -4 24 0 30.50 8.70 -4 -24 0 11.20 6.50 4 -24 0 21.00 7.50 4 24 0 31.30 7.50 4 -24 0 30.20 7.00 4 24 0 24.20 6.00 4 -24 0 38.10 7.40 -4 -26 0 33.10 9.10 -4 26 0 28.10 8.90 4 26 0 36.10 9.00 4 -26 0 58.49 12.70 4 -26 0 47.20 8.60 4 26 0 51.59 9.30 4 -26 0 33.00 6.20 -4 -28 0 185.48 20.70 -4 28 0 207.88 21.50 4 -28 0 211.98 22.70 4 28 0 233.58 19.20 4 -28 0 197.58 13.50 4 -28 0 179.68 16.20 -4 -30 0 0.70 5.30 -4 30 0 6.70 6.40 4 -30 0 13.70 5.30 4 30 0 15.60 5.10 4 -30 0 2.60 4.60 4 -30 0 10.70 7.50 4 30 0 -3.40 8.60 -4 -32 0 27.90 9.60 -4 32 0 43.00 12.60 4 32 0 21.30 8.50 4 -32 0 30.60 10.80 4 -32 0 13.80 7.90 -5 1 0 217.18 14.20 -5 -1 0 191.18 13.40 -5 -1 0 202.68 10.30 -5 1 0 197.78 10.60 -5 1 0 206.78 10.80 -5 -1 0 185.58 9.80 -5 -1 0 212.48 12.50 5 -1 0 199.58 11.60 5 1 0 217.88 14.10 5 1 0 220.58 12.40 -5 3 0 266.27 13.70 -5 -3 0 293.97 15.50 -5 -3 0 270.07 12.10 -5 -3 0 281.97 16.50 -5 3 0 247.38 13.50 -5 3 0 279.27 16.60 5 3 0 269.27 16.40 5 -3 0 249.88 15.80 5 -3 0 250.77 13.30 5 3 0 268.77 14.70 -5 -5 0 137.79 8.40 -5 -5 0 162.28 12.30 -5 -5 0 126.99 10.10 -5 5 0 157.78 12.00 -5 5 0 141.49 10.20 5 -5 0 131.09 8.70 5 -5 0 133.79 9.00 5 5 0 142.19 12.40 5 -5 0 133.79 11.60 -5 -7 0 176.78 10.60 -5 -7 0 180.18 13.70 -5 -7 0 198.38 15.30 -5 7 0 176.28 12.30 5 7 0 201.88 13.00 5 -7 0 163.28 9.80 5 -7 0 150.18 12.70 5 -7 0 157.28 11.10 -5 -9 0 1014.20 37.50 -5 -9 0 1006.80 39.90 -5 9 0 1013.50 43.40 -5 -9 0 1000.80 41.40 5 9 0 971.70 39.10 5 -9 0 1044.90 38.70 5 -9 0 954.80 41.50 -5 -11 0 334.27 19.80 -5 -11 0 331.17 18.60 -5 -11 0 409.36 22.90 -5 11 0 304.27 19.50 5 -11 0 364.26 20.00 5 11 0 351.26 19.70 5 -11 0 318.27 12.30 5 -11 0 338.67 21.30 -5 -13 0 1460.85 54.09 -5 -13 0 1426.06 52.79 -5 13 0 1366.76 54.59 5 13 0 1395.46 52.89 5 -13 0 1332.27 52.89 5 -13 0 1411.06 56.19 5 -13 0 1399.56 43.60 -5 -15 0 8.70 4.20 -5 15 0 16.00 6.10 -5 -15 0 17.60 5.10 5 -15 0 22.50 3.70 5 15 0 23.10 6.10 5 15 0 21.00 3.30 5 15 0 26.20 3.10 5 -15 0 17.90 6.10 -5 17 0 181.88 17.10 -5 -17 0 173.28 15.40 -5 -17 0 168.98 14.90 5 17 0 172.48 9.70 5 17 0 151.18 14.10 5 -17 0 182.08 16.40 5 17 0 181.28 10.70 5 -17 0 170.38 10.50 -5 -19 0 213.48 20.10 -5 19 0 189.08 17.70 -5 -19 0 180.78 16.70 5 19 0 168.08 11.40 5 19 0 176.88 10.90 5 -19 0 187.98 17.40 5 -19 0 195.28 12.00 -5 -21 0 11.70 5.60 5 -21 0 4.40 5.00 5 21 0 12.20 3.70 5 21 0 9.20 3.70 5 -21 0 5.90 2.80 -5 23 0 1.80 3.60 -5 -23 0 0.60 2.80 5 -23 0 -0.90 1.70 5 23 0 -2.60 2.40 5 -23 0 4.00 5.00 5 -23 0 -3.00 1.70 -5 -25 0 6.20 5.90 -5 25 0 6.80 5.90 5 -25 0 2.00 3.40 5 -25 0 0.60 2.70 5 25 0 6.50 4.90 5 -25 0 4.90 5.80 5 25 0 7.30 3.50 -5 27 0 58.69 13.20 -5 -27 0 54.49 11.80 5 -27 0 44.30 12.80 5 27 0 41.50 7.90 5 -27 0 36.20 7.70 -5 -29 0 47.90 12.90 -5 29 0 58.19 12.40 5 29 0 22.50 7.40 5 29 0 47.20 12.10 5 -29 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77.89 6.90 6 -8 0 72.59 7.40 -6 -10 0 3.60 2.30 -6 10 0 2.20 1.90 -6 -10 0 0.00 1.80 -6 -10 0 2.00 2.50 -6 10 0 0.40 2.20 6 -10 0 1.10 1.70 6 10 0 0.70 2.00 -6 12 0 1546.75 59.09 -6 12 0 1408.26 57.59 -6 -12 0 1499.55 57.89 -6 -12 0 1594.64 56.09 -6 -12 0 1561.14 61.09 6 -12 0 1538.45 50.59 6 12 0 1503.75 57.29 6 -12 0 1490.15 60.49 6 -12 0 1535.15 56.29 -6 -14 0 20.60 5.40 -6 14 0 12.90 5.50 -6 -14 0 23.90 6.10 -6 14 0 20.40 5.40 -6 -14 0 13.10 5.60 6 -14 0 22.90 6.50 6 -14 0 20.30 6.40 6 14 0 33.90 7.60 -6 -16 0 24.20 7.10 -6 -16 0 12.70 5.10 -6 16 0 23.30 7.20 -6 16 0 20.40 6.70 6 -16 0 10.60 5.00 6 -16 0 17.20 2.90 6 -16 0 8.10 4.80 6 16 0 14.40 5.20 -6 -18 0 306.87 21.90 -6 18 0 301.67 23.80 -6 18 0 304.07 23.40 6 -18 0 326.77 23.00 6 18 0 334.67 22.30 6 -18 0 300.47 24.00 6 -18 0 317.07 14.60 -6 -20 0 46.90 10.30 -6 -20 0 43.30 9.20 6 -20 0 54.79 11.40 6 -20 0 27.60 7.90 6 -20 0 44.30 5.90 -6 -22 0 10.80 5.50 -6 22 0 11.30 5.00 6 -22 0 4.70 4.30 6 -22 0 3.60 5.00 -6 -24 0 57.89 13.80 -6 24 0 41.30 10.90 6 -24 0 53.39 6.80 6 -24 0 53.09 11.90 6 -24 0 70.59 7.90 -6 -26 0 191.18 19.40 -6 26 0 155.38 20.00 6 -26 0 199.58 22.10 6 -26 0 154.08 10.60 6 -26 0 161.38 12.60 -6 28 0 12.90 8.60 -6 -28 0 19.10 6.70 6 -28 0 5.60 3.50 6 -28 0 -15.50 5.90 6 -28 0 6.30 4.90 -6 -30 0 20.40 9.30 -6 30 0 24.60 10.30 6 -30 0 18.80 7.10 -7 -1 0 164.68 14.20 -7 -1 0 132.39 11.60 -7 -1 0 152.88 10.10 -7 -1 0 153.68 10.30 -7 1 0 141.39 13.20 -7 1 0 148.69 10.50 -7 1 0 160.88 10.80 7 -1 0 142.49 11.20 7 -1 0 158.28 13.90 7 1 0 139.29 11.20 7 1 0 160.38 14.10 -7 -3 0 106.59 8.40 -7 -3 0 108.49 10.50 -7 -3 0 110.59 11.80 -7 3 0 99.69 11.40 -7 -3 0 124.09 9.00 -7 3 0 110.89 9.40 -7 3 0 110.99 9.70 7 3 0 125.79 12.40 7 -3 0 108.99 9.30 7 -3 0 110.49 11.80 7 3 0 108.29 10.30 -7 -5 0 239.58 16.20 -7 5 0 226.78 14.80 -7 -5 0 198.88 12.30 -7 5 0 206.68 16.50 -7 -5 0 222.78 17.20 -7 5 0 193.58 13.90 7 -5 0 234.08 14.30 7 -5 0 225.18 17.30 7 5 0 221.18 15.20 -7 -7 0 23.80 4.70 -7 7 0 17.20 5.00 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124.59 18.30 7 -21 0 125.99 9.60 -7 -23 0 406.16 29.00 -7 23 0 448.06 33.00 7 -23 0 424.76 32.20 7 -23 0 418.16 19.10 7 -23 0 436.76 30.30 -7 25 0 95.89 17.50 -7 -25 0 78.99 13.70 7 -25 0 95.89 16.30 7 -25 0 69.49 15.60 7 -25 0 65.69 6.90 7 -25 0 80.09 7.10 -7 -27 0 4.30 5.70 7 -27 0 -9.70 5.00 7 -27 0 -5.40 2.30 7 -27 0 -5.00 2.80 -7 -29 0 81.09 15.70 -7 29 0 115.99 21.40 7 -29 0 87.79 19.10 7 -29 0 61.69 16.10 -8 0 0 177.98 16.00 -8 0 0 203.58 13.20 -8 0 0 194.58 12.60 8 0 0 178.58 13.70 8 0 0 197.68 16.70 -8 2 0 799.72 32.70 -8 -2 0 762.92 31.20 -8 2 0 785.22 32.70 -8 2 0 800.72 38.90 -8 -2 0 783.92 38.40 -8 -2 0 854.01 36.80 -8 -2 0 787.02 31.70 8 2 0 797.72 34.90 8 -2 0 753.42 33.00 8 -2 0 800.22 38.80 8 2 0 811.32 38.80 -8 -4 0 487.35 21.80 -8 -4 0 435.96 20.50 -8 4 0 442.46 26.80 -8 4 0 368.76 21.70 -8 4 0 454.95 23.50 -8 -4 0 414.96 26.50 -8 -4 0 463.35 25.30 8 4 0 464.35 27.20 8 -4 0 404.86 21.50 8 -4 0 425.26 26.40 8 4 0 441.86 24.10 -8 6 0 14.60 4.60 -8 -6 0 12.70 3.80 -8 -6 0 12.60 5.60 -8 6 0 10.60 4.20 -8 -6 0 19.00 5.60 8 -6 0 9.10 4.90 8 6 0 5.70 3.30 8 -6 0 15.40 4.50 -8 8 0 221.58 16.80 -8 -8 0 245.78 18.40 -8 -8 0 231.28 20.80 -8 -8 0 215.48 14.50 -8 8 0 233.18 17.30 8 -8 0 269.37 20.60 8 -8 0 231.38 13.20 8 -8 0 218.28 14.10 8 8 0 219.58 17.00 -8 10 0 224.48 17.50 -8 10 0 227.18 17.40 -8 -10 0 208.48 14.90 -8 -10 0 189.68 17.10 8 -10 0 189.38 17.90 8 -10 0 190.08 13.70 8 10 0 197.68 16.50 8 -10 0 204.28 13.20 -8 12 0 34.80 7.80 -8 12 0 19.00 6.70 8 -12 0 19.30 6.50 8 -12 0 28.70 6.40 8 12 0 31.70 8.00 -8 14 0 -0.50 2.90 -8 -14 0 3.30 3.70 -8 14 0 -0.10 2.70 8 -14 0 0.20 2.20 8 -14 0 3.10 2.90 8 14 0 3.80 3.90 8 -14 0 9.20 5.10 -8 16 0 163.88 17.30 -8 16 0 167.98 17.70 -8 -16 0 168.78 15.70 8 16 0 181.88 17.00 8 -16 0 178.18 15.70 8 -16 0 178.68 18.50 8 -16 0 174.38 11.20 -8 -18 0 108.79 13.30 -8 18 0 139.69 16.40 8 18 0 130.09 14.40 8 -18 0 114.09 13.10 8 -18 0 119.39 9.10 8 -18 0 124.79 17.80 -8 20 0 11.90 6.50 -8 -20 0 15.60 7.20 8 -20 0 31.70 9.30 8 -20 0 21.70 4.50 8 -20 0 22.50 8.10 -8 -22 0 326.17 24.90 -8 22 0 310.17 26.60 8 -22 0 364.66 30.20 8 -22 0 293.67 24.30 8 -22 0 326.57 15.50 -8 -24 0 46.70 10.20 -8 24 0 48.20 12.30 8 -24 0 33.70 10.70 8 -24 0 13.60 8.60 8 -24 0 31.30 4.60 -8 26 0 76.99 15.20 -8 -26 0 99.29 16.50 8 -26 0 81.89 17.60 8 -26 0 61.39 14.80 -8 -28 0 2.70 7.50 -9 1 0 25.80 7.00 -9 -1 0 39.60 6.80 -9 1 0 32.60 6.60 -9 -1 0 29.20 5.90 9 -1 0 27.40 7.30 9 1 0 28.30 6.70 9 -1 0 28.30 6.60 9 1 0 33.50 8.60 -9 -3 0 128.79 10.70 -9 -3 0 132.09 11.20 -9 3 0 120.69 11.40 -9 3 0 116.69 11.70 -9 3 0 133.79 5.30 9 3 0 130.29 12.60 9 -3 0 125.99 14.40 9 -3 0 132.69 11.70 9 3 0 134.89 14.50 -9 -5 0 191.38 16.50 -9 5 0 177.08 14.60 -9 -5 0 200.88 13.80 -9 5 0 193.68 15.20 -9 -5 0 178.38 12.80 9 -5 0 186.48 17.30 9 -5 0 180.18 13.60 9 5 0 172.68 15.00 -9 7 0 57.99 10.00 -9 -7 0 52.49 8.20 -9 7 0 45.90 8.90 9 7 0 71.29 11.30 9 -7 0 56.39 10.70 9 -7 0 43.40 7.60 -9 9 0 99.99 11.50 -9 -9 0 79.59 9.30 -9 -9 0 52.29 9.70 -9 9 0 81.49 12.30 9 -9 0 65.19 11.80 9 -9 0 61.39 8.60 9 9 0 67.29 11.50 -9 -11 0 38.70 9.40 -9 11 0 46.10 9.50 -9 -11 0 50.69 9.00 -9 11 0 55.99 11.20 9 -11 0 43.10 7.10 9 11 0 34.40 8.10 9 -11 0 50.09 19.00 -9 -13 0 16.90 5.70 -9 13 0 29.40 8.10 -9 13 0 37.30 8.70 9 -13 0 31.50 5.80 9 -13 0 21.30 7.10 9 13 0 33.70 8.10 9 -13 0 25.00 6.30 -9 15 0 29.00 9.80 -9 -15 0 32.40 8.30 9 15 0 32.20 8.70 9 -15 0 43.30 8.80 9 -15 0 33.30 9.50 9 -15 0 23.80 5.20 -9 17 0 18.40 7.60 -9 -17 0 8.50 6.00 9 -17 0 11.10 2.80 9 -17 0 20.30 6.30 9 17 0 6.10 4.20 9 -17 0 11.50 6.60 -9 -19 0 20.60 6.10 -9 19 0 21.30 8.00 9 19 0 22.10 7.50 9 -19 0 23.40 6.80 9 -19 0 13.10 5.70 9 -19 0 15.70 7.00 -9 -21 0 7.30 5.60 -9 21 0 20.80 8.10 9 -21 0 11.60 3.30 9 -21 0 7.70 7.20 9 -21 0 27.90 8.00 -9 -23 0 -8.60 4.70 -9 23 0 22.30 9.00 9 -23 0 12.00 5.80 9 -23 0 5.80 7.50 9 -23 0 -2.50 2.00 -9 -25 0 33.70 9.90 -9 25 0 35.30 10.10 9 -25 0 6.50 8.10 9 -25 0 33.60 9.70 -10 0 0 82.29 9.70 -10 0 0 83.69 9.50 10 0 0 92.19 15.10 10 0 0 98.39 11.00 -10 2 0 317.67 20.10 -10 2 0 294.27 19.40 -10 -2 0 305.87 18.20 -10 -2 0 280.87 18.60 -10 2 0 314.77 11.70 10 -2 0 309.47 20.10 10 2 0 350.76 22.20 10 2 0 283.17 23.30 10 -2 0 311.17 24.80 -10 4 0 28.20 7.60 -10 -4 0 24.90 7.00 -10 4 0 33.60 7.50 -10 -4 0 24.10 5.60 10 -4 0 32.80 6.70 10 4 0 36.30 8.20 -10 -6 0 49.10 11.10 -10 6 0 87.49 10.60 -10 -6 0 75.29 8.70 -10 6 0 80.79 12.00 10 -6 0 74.79 10.10 10 -6 0 82.29 13.90 10 6 0 81.79 12.30 -10 -8 0 181.98 14.30 -10 -8 0 205.08 15.30 -10 8 0 190.78 16.80 -10 8 0 183.98 16.60 10 8 0 179.68 19.90 10 -8 0 189.18 14.40 10 -8 0 223.28 20.70 -10 10 0 62.19 11.00 -10 -10 0 55.39 9.60 -10 10 0 48.50 10.10 10 -10 0 52.39 12.50 10 -10 0 40.70 7.20 10 10 0 54.19 10.50 -10 -12 0 195.58 16.30 -10 12 0 178.98 17.30 -10 12 0 167.38 17.00 10 12 0 187.18 17.90 10 -12 0 179.68 19.60 10 -12 0 179.28 13.20 -10 14 0 -3.10 3.80 -10 -14 0 1.60 4.70 10 -14 0 -3.50 2.00 10 -14 0 1.90 3.50 10 14 0 -0.40 3.90 10 -14 0 -6.30 2.70 -10 -16 0 100.39 12.30 -10 16 0 82.69 14.50 10 16 0 99.59 15.80 10 -16 0 80.69 11.80 10 -16 0 103.89 9.40 10 -16 0 81.69 15.80 -10 18 0 22.20 7.90 -10 -18 0 14.30 6.60 10 18 0 18.10 8.50 10 -18 0 28.70 7.10 10 -18 0 23.70 5.20 10 -18 0 15.30 8.10 -10 -20 0 14.80 6.60 -10 20 0 27.10 9.90 10 -20 0 8.00 7.10 10 -20 0 12.50 8.10 -10 -22 0 259.67 23.40 10 -22 0 271.67 27.90 -10 24 0 12.40 8.60 -10 -24 0 -4.70 4.70 10 -24 0 14.10 7.00 -11 1 0 226.38 17.80 -11 -1 0 261.67 18.80 -11 1 0 266.57 18.60 -11 1 0 259.37 10.80 -11 -1 0 235.78 17.20 11 -1 0 258.47 23.00 11 -1 0 239.88 18.70 11 1 0 249.97 22.40 11 1 0 252.47 19.60 -11 3 0 5.00 4.40 -11 -3 0 3.10 3.30 -11 -3 0 6.50 3.60 -11 3 0 -1.20 3.80 11 -3 0 2.80 2.50 11 3 0 -0.50 1.80 11 -3 0 5.60 4.30 -11 -5 0 24.10 5.60 -11 5 0 19.60 7.30 -11 5 0 14.30 6.80 -11 -5 0 18.80 5.60 11 5 0 27.20 8.30 11 -5 0 31.20 6.70 11 -5 0 22.60 7.80 -11 -7 0 159.08 13.90 -11 7 0 187.08 17.60 -11 -7 0 188.88 15.00 -11 7 0 129.89 20.20 11 7 0 180.38 17.50 11 -7 0 164.88 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5.00 6.70 1 13 8 -1.10 4.00 1 -13 -8 -3.80 1.70 1 -13 -8 -2.80 2.10 -1 -11 -8 4.10 5.80 -1 11 8 -0.30 3.90 1 11 8 6.50 5.10 1 -11 -8 2.40 5.90 -1 -9 -8 29.90 10.00 1 -9 -8 37.00 10.00 -1 -7 -8 129.79 20.90 -1 -5 -8 4.00 5.50 1 -5 -8 5.30 5.70 1 -5 -8 -5.00 4.80 -1 -3 -8 -0.40 5.00 1 -3 -8 -3.70 5.60 1 -3 -8 3.40 4.30 -1 -1 -8 214.38 20.90 1 -1 -8 186.68 18.20 1 -1 -8 186.38 17.40 -1 1 -8 194.58 19.60 -1 1 -8 187.18 20.90 1 1 -8 160.38 15.60 1 1 -8 179.78 17.80 -1 3 -8 2.90 5.70 -1 3 -8 -9.50 6.80 1 3 -8 0.10 4.40 1 3 -8 0.80 4.50 -1 5 -8 7.60 7.40 -1 5 -8 1.10 6.50 1 5 -8 8.30 5.40 1 5 -8 9.30 5.80 -1 7 -8 98.99 19.00 1 7 -8 104.59 12.90 1 7 -8 115.39 14.50 -1 -9 8 25.70 9.80 -1 9 -8 14.80 8.10 -1 9 -8 12.10 9.10 1 9 -8 11.40 7.30 1 9 -8 33.70 6.90 1 -9 8 24.70 11.20 -1 11 -8 -2.40 4.10 -1 -11 8 -12.00 5.00 -1 11 -8 8.10 7.30 1 11 -8 7.90 5.50 1 -11 8 -7.80 6.40 1 11 -8 -6.10 5.20 -1 -13 8 -1.70 6.00 -1 13 -8 8.90 6.50 1 13 -8 -1.30 5.40 1 13 -8 20.70 7.10 1 -13 8 3.90 6.60 -1 -15 8 3.80 7.30 -1 15 -8 2.50 7.00 1 15 -8 -2.40 6.20 1 -15 8 -1.60 5.30 1 15 -8 4.40 7.00 -1 -17 8 56.99 14.30 -1 17 -8 75.29 14.00 1 -17 8 94.99 18.60 -1 -19 8 41.20 12.50 1 -19 8 52.89 15.90 -2 -18 -8 29.10 11.60 2 -18 -8 17.50 8.00 2 18 8 3.80 4.70 2 -18 -8 3.90 4.80 -2 -16 -8 15.60 7.50 -2 -16 -8 18.60 13.10 -2 16 8 24.90 4.90 2 16 8 20.30 6.40 2 -16 -8 29.00 9.40 -2 14 8 32.80 6.30 -2 -14 -8 35.10 13.70 2 14 8 55.29 10.40 -2 -12 -8 10.90 8.90 -2 12 8 8.90 4.70 -2 -12 -8 5.00 2.80 2 -12 -8 21.80 8.70 2 12 8 15.00 5.20 -2 -10 -8 119.59 21.10 2 10 8 116.79 16.00 -2 -8 -8 14.40 8.10 2 -8 -8 16.00 6.80 2 -8 -8 12.00 6.20 -2 -6 -8 33.50 10.80 2 -6 -8 34.20 9.70 2 -6 -8 23.90 8.20 -2 -4 -8 59.39 14.50 2 -4 -8 56.79 9.90 2 -4 -8 39.60 9.20 -2 -2 -8 -3.30 5.40 2 -2 -8 -3.50 3.70 2 -2 -8 -5.10 5.40 -2 0 -8 1.30 4.50 2 0 -8 -2.60 3.60 2 0 -8 -4.30 4.60 -2 2 -8 -3.00 4.80 2 2 -8 1.00 4.40 2 2 -8 -3.10 4.30 -2 4 -8 60.99 14.40 2 4 -8 51.39 8.60 -2 6 -8 57.29 14.90 2 6 -8 49.30 8.20 2 6 -8 47.30 6.80 -2 -8 8 31.30 9.70 -2 8 -8 15.70 8.80 2 8 -8 14.60 4.30 -2 -10 8 118.59 19.60 -2 10 -8 177.98 20.30 2 10 -8 111.39 13.90 2 -10 8 130.19 21.50 2 10 -8 136.29 10.20 -2 12 -8 23.90 9.60 -2 -12 8 6.10 8.30 2 -12 8 14.60 8.80 2 12 -8 1.10 3.20 2 12 -8 -0.80 3.40 -2 14 -8 45.20 11.20 -2 -14 8 41.40 11.50 2 -14 8 42.90 13.40 -2 16 -8 22.60 9.30 -2 -16 8 34.10 11.40 2 -16 8 23.30 12.40 -2 18 -8 0.40 11.20 -2 -18 8 6.90 9.80 2 -18 8 10.80 10.20 -3 -17 -8 19.90 9.80 3 -17 -8 21.80 10.00 3 17 8 22.10 5.80 -3 -15 -8 21.10 7.60 -3 -15 -8 41.80 13.80 -3 15 8 27.20 4.40 3 15 8 43.00 9.00 3 -15 -8 35.50 10.00 -3 13 8 10.40 4.10 -3 -13 -8 17.60 11.10 3 -13 -8 4.60 6.30 3 -13 -8 16.90 9.90 3 13 8 8.60 6.10 -3 -11 -8 5.50 7.50 -3 11 8 0.30 4.10 -3 -11 -8 5.90 3.00 3 11 8 16.20 5.50 3 -11 -8 17.40 12.80 3 -11 -8 13.60 8.30 -3 -9 -8 13.90 8.30 3 -9 -8 13.50 6.40 3 9 8 4.60 5.20 3 -9 -8 17.80 5.70 -3 -7 -8 -5.90 6.70 3 -7 -8 8.60 5.50 3 -7 -8 15.30 5.70 -3 -5 -8 -7.10 6.50 3 -5 -8 -9.20 4.30 3 -5 -8 7.70 4.40 -3 -3 -8 0.70 7.10 3 -3 -8 -6.70 5.00 3 -3 -8 10.60 4.10 -3 -1 -8 33.30 10.60 3 -1 -8 23.10 4.80 3 -1 -8 12.40 5.10 -3 1 -8 16.10 8.20 3 1 -8 22.40 4.50 3 1 -8 21.20 4.60 -3 3 -8 12.60 5.70 3 3 -8 7.00 2.30 3 3 -8 7.00 2.40 -3 5 -8 -4.50 5.50 -3 7 -8 3.10 7.40 -3 9 -8 40.70 11.00 -3 -9 8 -1.20 7.20 -3 11 -8 27.20 10.00 -3 -11 8 -5.30 6.00 3 -11 8 0.40 7.50 -3 13 -8 -1.40 7.90 -3 -13 8 25.70 8.90 -3 -15 8 52.49 13.30 -3 15 -8 36.60 13.60 3 -15 8 29.30 13.10 -3 -17 8 20.40 8.60 -3 17 -8 14.40 11.30 3 -17 8 7.70 11.50 -4 -16 -8 23.20 12.70 4 16 8 16.70 7.90 4 -16 -8 56.39 10.10 -4 -14 -8 43.80 12.10 -4 -14 -8 10.10 8.30 -4 14 8 17.10 3.50 4 -14 -8 21.70 12.00 4 14 8 9.60 6.80 4 -14 -8 42.00 9.30 -4 12 8 -2.70 3.40 -4 -12 -8 -4.90 4.10 4 -12 -8 -5.40 2.30 4 -12 -8 13.00 4.90 4 12 8 -11.00 5.10 4 -12 -8 15.90 7.40 -4 -10 -8 66.69 17.70 -4 -10 -8 45.30 6.40 4 -10 -8 63.49 12.00 4 10 8 86.49 13.90 -4 -8 -8 13.30 9.80 4 8 8 12.30 7.40 4 -8 -8 31.50 6.50 4 -8 -8 1.40 7.60 -4 -6 -8 12.10 8.80 4 6 8 10.00 7.00 4 -6 -8 9.70 5.20 4 -6 -8 7.10 4.90 -4 -4 -8 23.40 9.20 4 -4 -8 21.20 3.60 4 -4 -8 24.20 3.90 -4 -2 -8 2.60 7.90 -4 0 -8 -1.10 6.90 -4 2 -8 19.20 9.00 -4 4 -8 23.20 10.10 -4 6 -8 27.40 10.90 -4 8 -8 14.80 7.40 -4 10 -8 63.29 16.60 -4 -10 8 64.49 14.20 -4 12 -8 5.00 8.80 -4 -12 8 -0.50 6.40 4 -12 8 -3.40 8.50 -4 14 -8 15.70 10.90 -4 -14 8 14.20 9.70 4 -14 8 9.00 10.50 -4 -16 8 31.10 11.40 4 -16 8 15.90 11.60 5 -15 -8 -5.00 4.80 -5 -13 -8 220.48 27.20 -5 -11 -8 20.50 10.80 -5 -11 -8 21.30 7.20 -5 11 8 38.20 5.20 5 11 8 35.00 10.10 -5 9 8 50.79 7.80 5 9 8 66.69 11.70 -5 -7 -8 30.70 11.70 -5 7 8 36.50 7.80 5 7 8 31.00 8.70 -5 5 8 28.00 7.30 -5 -5 -8 56.19 13.00 5 5 8 31.20 9.50 -5 -3 -8 17.40 10.70 -5 -1 -8 -3.70 5.10 -5 1 -8 -4.80 6.00 -5 3 -8 17.80 10.30 -5 5 -8 37.40 12.80 -5 7 -8 39.50 13.60 -5 9 -8 57.39 16.10 -5 11 -8 35.30 13.80 -5 -11 8 61.29 13.60 -5 13 -8 245.38 29.70 -5 -13 8 213.78 23.50 5 -13 8 278.17 30.40 -5 -15 8 -9.30 7.10 -6 -12 -8 368.76 37.20 6 12 8 275.67 40.90 -6 -10 -8 -0.90 9.40 6 10 8 5.00 10.30 -6 -8 -8 12.60 11.50 -6 -8 -8 2.00 5.40 -6 -6 -8 76.09 18.50 6 6 8 85.99 16.00 -6 4 8 6.50 5.70 6 4 8 -3.70 4.90 -6 2 8 40.80 9.20 -6 -2 -8 51.59 15.30 -6 0 -8 48.80 14.00 -6 2 -8 76.49 17.80 -6 4 -8 2.60 5.90 -6 8 -8 7.70 9.90 -6 10 -8 0.70 9.30 -6 -12 8 322.57 27.60 7 9 8 -2.60 5.30 -7 -7 -8 46.50 16.90 7 7 8 50.29 11.00 -7 -5 -8 87.99 17.50 7 5 8 75.99 15.50 -7 3 8 54.09 14.10 -7 -3 -8 89.09 20.50 7 3 8 71.69 16.30 -7 -1 -8 6.90 8.60 7 1 8 1.20 8.50 -7 1 -8 11.70 9.10 -7 3 -8 67.69 16.60 -7 5 -8 51.69 15.90 -7 7 -8 39.20 14.00 -7 9 -8 5.60 8.40 8 0 8 6.70 9.10 0 -11 -9 -2.70 8.40 0 11 9 -8.00 3.60 0 -9 -9 -7.60 6.70 0 -7 -9 -2.10 6.80 0 -5 -9 2.00 6.40 0 -3 -9 -7.60 6.00 0 -1 -9 -4.10 5.60 0 1 -9 -9.20 6.10 0 3 -9 -7.70 5.20 0 5 -9 -7.70 6.70 0 5 -9 -7.00 10.30 0 7 -9 -10.40 6.00 0 9 -9 -5.40 7.50 1 12 9 2.70 4.50 1 -12 -9 14.30 7.70 -1 10 9 70.69 11.90 -1 -10 -9 72.09 17.20 1 -10 -9 74.69 16.10 1 10 9 80.19 13.30 -1 -8 -9 19.30 9.70 1 -8 -9 -0.30 7.60 -1 -6 -9 -9.40 6.70 1 -6 -9 6.00 7.30 -1 -4 -9 36.70 12.70 1 -4 -9 20.10 8.50 -1 -2 -9 -3.60 5.60 1 -2 -9 1.80 9.70 -1 0 -9 -8.40 7.00 1 0 -9 -9.50 9.50 1 0 -9 17.20 7.10 -1 2 -9 11.30 8.10 1 2 -9 -4.90 5.30 1 2 -9 10.30 9.20 -1 4 -9 16.10 9.80 1 4 -9 41.10 9.90 1 4 -9 41.00 10.20 -1 6 -9 8.40 8.20 1 6 -9 11.40 6.60 1 6 -9 21.40 8.50 -1 8 -9 3.90 8.50 1 8 -9 42.00 9.10 1 8 -9 14.10 7.20 -1 10 -9 99.69 17.50 -1 -12 9 -5.20 8.80 -1 12 -9 14.30 9.10 1 12 -9 5.70 7.10 1 -12 9 -5.00 8.50 -2 11 9 4.80 4.70 -2 -11 -9 16.50 9.50 2 11 9 -6.10 5.90 2 -11 -9 20.40 8.50 2 -9 -9 170.58 18.60 2 9 9 198.38 20.80 -2 -7 -9 40.20 14.10 2 -7 -9 62.79 11.40 -2 -5 -9 -6.90 6.50 2 -5 -9 11.40 6.10 -2 -3 -9 -8.20 8.20 2 -3 -9 -8.30 7.70 2 -3 -9 7.60 6.20 -2 -1 -9 6.20 8.90 2 -1 -9 9.40 5.90 2 -1 -9 28.50 8.00 -2 1 -9 18.80 11.00 2 1 -9 1.00 6.80 2 1 -9 6.70 6.80 -2 3 -9 -10.60 6.90 2 3 -9 9.30 6.10 2 3 -9 -6.90 6.20 -2 5 -9 -7.50 6.60 2 5 -9 -5.20 5.00 -2 7 -9 33.80 10.70 -2 9 -9 152.48 23.50 -2 11 -9 17.30 9.20 -3 -10 -9 104.89 20.80 3 10 9 39.50 10.40 -3 -8 -9 -7.30 7.90 3 -8 -9 4.50 6.40 3 8 9 -4.60 5.40 3 -6 -9 -2.50 5.10 -3 -4 -9 -0.20 9.00 3 -4 -9 3.20 5.50 3 -4 -9 8.30 8.50 -3 -2 -9 95.39 20.50 3 -2 -9 3.00 9.20 -3 0 -9 -10.60 6.90 3 0 -9 -0.10 3.70 3 0 -9 2.90 4.30 -3 2 -9 81.49 17.90 -3 4 -9 0.30 8.10 -3 6 -9 1.70 9.30 -3 8 -9 -3.20 6.70 -3 10 -9 50.59 14.50 -4 -5 -9 47.60 16.10 -4 -3 -9 104.39 21.00 -4 -1 -9 -7.40 9.50 -4 7 -9 -4.60 8.80 -5 -2 -9 9.00 10.30 -5 0 -9 -12.50 7.90 -5 2 -9 9.00 10.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 2373 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1, y+1, -z+1/2' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x, -y, z+1/2' '-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 0.750000 0.250000 0.250000 0.0159(4) Uani 1 2 d S . P . . Na2 Na 0.9286(2) 0.33504(9) 0.500000 0.0269(5) Uani 1 2 d S T P . . S1 S 0.41467(11) 0.41422(5) 0.000000 0.0167(3) Uani 1 2 d S T P . . S2 S 0.69326(11) 0.45659(5) 0.000000 0.0186(3) Uani 1 2 d S T P . . O1 O 0.3779(3) 0.29452(13) 0.000000 0.0150(7) Uani 1 2 d S T P . . O2 O 0.5936(3) 0.26649(12) 0.000000 0.0139(7) Uani 1 2 d S T P . . O3 O 0.8487(2) 0.33851(9) 0.1660(4) 0.0193(6) Uani 1 1 d . . . . . C1 C 0.5020(5) 0.30352(17) 0.000000 0.0121(9) Uani 1 2 d S T P . . C2 C 0.5446(4) 0.36423(18) 0.000000 0.0139(9) Uani 1 2 d S T P . . C3 C 0.6698(5) 0.38415(18) 0.000000 0.0154(10) Uani 1 2 d S T P . . C4 C 0.7997(4) 0.35040(19) 0.000000 0.0169(10) Uani 1 2 d S T P . . C5 C 0.5213(5) 0.47319(19) 0.000000 0.0165(10) Uani 1 2 d S T P . . O2S O 1.000000 0.500000 0.750000 0.051(3) Uani 0.5 4 d S T P . . O3S O 0.9261(6) 0.4339(2) 0.5698(9) 0.0423(16) Uani 0.5 1 d . . P . . 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 0.0184(9) 0.0147(8) 0.0145(9) 0.0019(7) -0.0006(7) 0.0047(7) Na2 0.0290(11) 0.0242(11) 0.0274(11) 0.000 0.000 -0.0048(8) S1 0.0154(6) 0.0111(6) 0.0236(6) 0.000 0.000 0.0016(4) S2 0.0167(6) 0.0108(6) 0.0281(7) 0.000 0.000 -0.0006(4) O1 0.0149(16) 0.0137(15) 0.0163(16) 0.000 0.000 -0.0050(13) O2 0.0154(16) 0.0115(15) 0.0148(16) 0.000 0.000 0.0036(12) O3 0.0166(11) 0.0191(11) 0.0221(13) 0.0025(10) -0.0045(10) 0.0011(9) C1 0.017(2) 0.012(2) 0.007(2) 0.000 0.000 -0.0006(18) C2 0.017(2) 0.012(2) 0.013(2) 0.000 0.000 0.0032(17) C3 0.020(2) 0.013(2) 0.013(2) 0.000 0.000 0.0018(18) C4 0.013(2) 0.013(2) 0.024(3) 0.000 0.000 -0.0042(17) C5 0.021(2) 0.013(2) 0.016(2) 0.000 0.000 0.0024(18) O2S 0.049(7) 0.056(8) 0.048(8) 0.000 0.000 0.000 O3S 0.049(3) 0.034(3) 0.043(4) 0.008(2) -0.003(3) 0.008(2) 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' 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_ _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 O2 Na1 O2 180.0 . 13_655 ? O2 Na1 O1 85.11(8) . 11_665 ? O2 Na1 O1 94.89(8) 13_655 11_665 ? O2 Na1 O1 94.89(8) . 7_545 ? O2 Na1 O1 85.11(8) 13_655 7_545 ? O1 Na1 O1 180.0 11_665 7_545 ? O2 Na1 O3 87.40(9) . . ? O2 Na1 O3 92.61(9) 13_655 . ? O1 Na1 O3 89.99(9) 11_665 . ? O1 Na1 O3 90.01(9) 7_545 . ? O2 Na1 O3 92.60(9) . 13_655 ? O2 Na1 O3 87.39(9) 13_655 13_655 ? O1 Na1 O3 90.01(9) 11_665 13_655 ? O1 Na1 O3 89.99(9) 7_545 13_655 ? O3 Na1 O3 180.0 . 13_655 ? O2 Na1 C4 64.03(10) . . ? O2 Na1 C4 115.98(10) 13_655 . ? O1 Na1 C4 81.93(9) 11_665 . ? O1 Na1 C4 98.07(9) 7_545 . ? O3 Na1 C4 24.27(8) . . ? O3 Na1 C4 155.73(8) 13_655 . ? O2 Na1 C4 115.97(10) . 13_655 ? O2 Na1 C4 64.03(10) 13_655 13_655 ? O1 Na1 C4 98.07(9) 11_665 13_655 ? O1 Na1 C4 81.93(9) 7_545 13_655 ? O3 Na1 C4 155.73(8) . 13_655 ? O3 Na1 C4 24.27(8) 13_655 13_655 ? C4 Na1 C4 180.0 . 13_655 ? O2 Na1 Na2 130.84(8) . . ? O2 Na1 Na2 49.16(8) 13_655 . ? O1 Na1 Na2 111.28(8) 11_665 . ? O1 Na1 Na2 68.72(8) 7_545 . ? O3 Na1 Na2 48.58(6) . . ? O3 Na1 Na2 131.42(6) 13_655 . ? C4 Na1 Na2 72.62(6) . . ? C4 Na1 Na2 107.38(6) 13_655 . ? O2 Na1 Na2 49.16(8) . 13_655 ? O2 Na1 Na2 130.84(8) 13_655 13_655 ? O1 Na1 Na2 68.72(8) 11_665 13_655 ? O1 Na1 Na2 111.28(8) 7_545 13_655 ? O3 Na1 Na2 131.42(6) . 13_655 ? O3 Na1 Na2 48.58(6) 13_655 13_655 ? C4 Na1 Na2 107.38(6) . 13_655 ? C4 Na1 Na2 72.62(6) 13_655 13_655 ? Na2 Na1 Na2 180.00(6) . 13_655 ? O2 Na1 Na1 136.52(5) . 6_655 ? O2 Na1 Na1 43.48(5) 13_655 6_655 ? O1 Na1 Na1 135.67(5) 11_665 6_655 ? O1 Na1 Na1 44.33(5) 7_545 6_655 ? O3 Na1 Na1 103.80(6) . 6_655 ? O3 Na1 Na1 76.20(6) 13_655 6_655 ? C4 Na1 Na1 124.86(5) . 6_655 ? C4 Na1 Na1 55.14(5) 13_655 6_655 ? Na2 Na1 Na1 57.801(19) . 6_655 ? Na2 Na1 Na1 122.198(19) 13_655 6_655 ? O2 Na1 Na1 43.48(5) . 6_654 ? O2 Na1 Na1 136.52(5) 13_655 6_654 ? O1 Na1 Na1 44.33(5) 11_665 6_654 ? O1 Na1 Na1 135.67(5) 7_545 6_654 ? O3 Na1 Na1 76.20(6) . 6_654 ? O3 Na1 Na1 103.80(6) 13_655 6_654 ? C4 Na1 Na1 55.14(5) . 6_654 ? C4 Na1 Na1 124.86(5) 13_655 6_654 ? Na2 Na1 Na1 122.199(19) . 6_654 ? Na2 Na1 Na1 57.802(19) 13_655 6_654 ? Na1 Na1 Na1 180.0 6_655 6_654 ? O3S Na2 O3S 22.8(3) . 10_556 ? O3S Na2 O3 98.59(16) . . ? O3S Na2 O3 77.09(16) 10_556 . ? O3S Na2 O3 77.09(16) . 10_556 ? O3S Na2 O3 98.59(16) 10_556 10_556 ? O3 Na2 O3 141.06(14) . 10_556 ? O3S Na2 O2 167.19(15) . 13_655 ? O3S Na2 O2 167.19(15) 10_556 13_655 ? O3 Na2 O2 90.21(8) . 13_655 ? O3 Na2 O2 90.21(8) 10_556 13_655 ? O3S Na2 O3 83.54(15) . 16_755 ? O3S Na2 O3 93.80(16) 10_556 16_755 ? O3 Na2 O3 136.10(10) . 16_755 ? O3 Na2 O3 82.44(8) 10_556 16_755 ? O2 Na2 O3 96.59(11) 13_655 16_755 ? O3S Na2 O3 93.80(16) . 7_645 ? O3S Na2 O3 83.54(15) 10_556 7_645 ? O3 Na2 O3 82.44(8) . 7_645 ? O3 Na2 O3 136.10(10) 10_556 7_645 ? O2 Na2 O3 96.59(11) 13_655 7_645 ? O3 Na2 O3 53.73(12) 16_755 7_645 ? O3S Na2 C4 83.08(18) . 7_645 ? O3S Na2 C4 83.08(18) 10_556 7_645 ? O3 Na2 C4 108.91(7) . 7_645 ? O3 Na2 C4 108.91(7) 10_556 7_645 ? O2 Na2 C4 102.93(14) 13_655 7_645 ? O3 Na2 C4 27.39(6) 16_755 7_645 ? O3 Na2 C4 27.39(6) 7_645 7_645 ? O3S Na2 Na1 136.18(15) . . ? O3S Na2 Na1 120.72(15) 10_556 . ? O3 Na2 Na1 48.22(6) . . ? O3 Na2 Na1 109.78(8) 10_556 . ? O2 Na2 Na1 46.90(6) 13_655 . ? O3 Na2 Na1 139.54(9) 16_755 . ? O3 Na2 Na1 106.22(6) 7_645 . ? C4 Na2 Na1 129.75(9) 7_645 . ? O3S Na2 Na1 120.72(15) . 6_655 ? O3S Na2 Na1 136.18(16) 10_556 6_655 ? O3 Na2 Na1 109.78(8) . 6_655 ? O3 Na2 Na1 48.22(6) 10_556 6_655 ? O2 Na2 Na1 46.90(6) 13_655 6_655 ? O3 Na2 Na1 106.22(6) 16_755 6_655 ? O3 Na2 Na1 139.54(9) 7_645 6_655 ? C4 Na2 Na1 129.75(9) 7_645 6_655 ? Na1 Na2 Na1 64.40(4) . 6_655 ? O3S Na2 Na2 79.73(14) . 7_646 ? O3S Na2 Na2 100.74(15) 10_556 7_646 ? O3 Na2 Na2 176.08(11) . 7_646 ? O3 Na2 Na2 42.18(5) 10_556 7_646 ? O2 Na2 Na2 92.04(3) 13_655 7_646 ? O3 Na2 Na2 40.38(6) 16_755 7_646 ? O3 Na2 Na2 94.11(10) 7_645 7_646 ? C4 Na2 Na2 67.44(6) 7_645 7_646 ? Na1 Na2 Na2 135.07(3) . 7_646 ? Na1 Na2 Na2 74.06(3) 6_655 7_646 ? O3S Na2 Na2 100.74(15) . 7_645 ? O3S Na2 Na2 79.73(14) 10_556 7_645 ? O3 Na2 Na2 42.18(5) . 7_645 ? O3 Na2 Na2 176.08(11) 10_556 7_645 ? O2 Na2 Na2 92.04(3) 13_655 7_645 ? O3 Na2 Na2 94.11(10) 16_755 7_645 ? O3 Na2 Na2 40.38(6) 7_645 7_645 ? C4 Na2 Na2 67.44(6) 7_645 7_645 ? Na1 Na2 Na2 74.06(3) . 7_645 ? Na1 Na2 Na2 135.07(3) 6_655 7_645 ? Na2 Na2 Na2 134.46(12) 7_646 7_645 ? C2 S1 C5 95.3(2) . . ? C3 S2 C5 95.2(2) . . ? C1 O1 Na1 127.30(13) . 4_455 ? C1 O1 Na1 127.30(13) . 7_545 ? Na1 O1 Na1 91.34(10) 4_455 7_545 ? C1 O2 Na1 126.66(13) . . ? C1 O2 Na1 126.66(13) . 6_654 ? Na1 O2 Na1 93.05(11) . 6_654 ? C1 O2 Na2 128.6(3) . 13_655 ? Na1 O2 Na2 83.94(9) . 13_655 ? Na1 O2 Na2 83.94(9) 6_654 13_655 ? C4 O3 Na1 104.5(2) . . ? C4 O3 Na2 168.3(2) . . ? Na1 O3 Na2 83.20(9) . . ? C4 O3 Na2 87.1(2) . 7_645 ? Na1 O3 Na2 116.50(10) . 7_645 ? Na2 O3 Na2 97.43(8) . 7_645 ? O1 C1 O2 126.3(4) . . ? O1 C1 C2 116.2(4) . . ? O2 C1 C2 117.5(4) . . ? C3 C2 C1 127.2(4) . . ? C3 C2 S1 116.8(3) . . ? C1 C2 S1 116.0(3) . . ? C2 C3 C4 127.5(4) . . ? C2 C3 S2 118.5(3) . . ? C4 C3 S2 114.0(3) . . ? O3 C4 O3 126.7(4) 10 . ? O3 C4 C3 116.6(2) 10 . ? O3 C4 C3 116.6(2) . . ? O3 C4 Na2 65.5(2) 10 7_645 ? O3 C4 Na2 65.5(2) . 7_645 ? C3 C4 Na2 155.9(3) . 7_645 ? O3 C4 Na1 51.25(18) 10 6_654 ? O3 C4 Na1 113.3(3) . 6_654 ? C3 C4 Na1 106.3(2) . 6_654 ? Na2 C4 Na1 93.34(13) 7_645 6_654 ? O3 C4 Na1 113.3(3) 10 . ? O3 C4 Na1 51.24(18) . . ? C3 C4 Na1 106.3(2) . . ? Na2 C4 Na1 93.34(13) 7_645 . ? Na1 C4 Na1 69.71(10) 6_654 . ? C5 C5 S1 124.3(5) 9_665 . ? C5 C5 S2 121.4(5) 9_665 . ? S1 C5 S2 114.3(2) . . ? O3S O3S Na2 78.60(14) 10_556 . ? 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 O2 2.337(2) . ? Na1 O2 2.337(2) 13_655 ? Na1 O1 2.370(2) 11_665 ? Na1 O1 2.370(2) 7_545 ? Na1 O3 2.390(2) . ? Na1 O3 2.390(2) 13_655 ? Na1 C4 2.967(4) . ? Na1 C4 2.967(4) 13_655 ? Na1 Na2 3.1821(17) . ? Na1 Na2 3.1821(17) 13_655 ? Na1 Na1 3.3912(2) 6_655 ? Na1 Na1 3.3912(2) 6_654 ? Na2 O3S 2.395(6) . ? Na2 O3S 2.395(6) 10_556 ? Na2 O3 2.403(2) . ? Na2 O3 2.403(2) 10_556 ? Na2 O2 2.421(4) 13_655 ? Na2 O3 2.491(3) 16_755 ? Na2 O3 2.491(3) 7_645 ? Na2 C4 2.734(5) 7_645 ? Na2 Na2 3.6779(16) 7_646 ? Na2 Na2 3.6779(16) 7_645 ? S1 C2 1.757(4) . ? S1 C5 1.758(5) . ? S2 C3 1.736(4) . ? S2 C5 1.759(5) . ? O1 C1 1.256(6) . ? O2 C1 1.268(5) . ? O3 C4 1.259(3) . ? C1 C2 1.503(6) . ? C2 C3 1.334(7) . ? C3 C4 1.523(6) . ? C5 C5 1.342(9) 9_665 ? O3S O3S 0.947(12) 10_556 ?