#------------------------------------------------------------------------------ #$Date: 2021-09-28 01:09:40 +0300 (Tue, 28 Sep 2021) $ #$Revision: 269325 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564730.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_1564730 loop_ _publ_author_name 'Hu, Shuaifeng' 'Truong, Minh Anh' 'Otsuka, Kento' 'Handa, Taketo' 'Yamada, Takumi' 'Nishikubo, Ryosuke' 'Iwasaki, Yasuko' 'Saeki, Akinori' 'Murdey, Richard' 'Kanemitsu, Yoshihiko' 'Wakamiya, Atsushi' _publ_section_title ; Mixed lead--tin perovskite films with >7 \ms charge carrier lifetimes realized by maltol post-treatment ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC04221A _journal_year 2021 _chemical_formula_moiety 'C12 H10 O6 Sn' _chemical_formula_sum 'C12 H10 O6 Sn' _chemical_formula_weight 368.89 _chemical_name_common Sn(maltol)2 _chemical_name_systematic Sn(maltol)2 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-24 deposited with the CCDC. 2021-09-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.909(2) _cell_length_b 26.360(3) _cell_length_c 4.9742(5) _cell_measurement_reflns_used 2417 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.16 _cell_measurement_theta_min 3.77 _cell_volume 2479.3(5) _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-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.950 _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 0.0171 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.950 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 3213 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.881 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.224 _diffrn_reflns_theta_min 3.769 _exptl_absorpt_coefficient_mu 2.081 _exptl_absorpt_correction_T_max 0.883 _exptl_absorpt_correction_T_min 0.779 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.976 _exptl_crystal_density_meas ? _exptl_crystal_description neddle _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.060 _exptl_transmission_factor_max 0.7455 _exptl_transmission_factor_min 0.6788 _refine_diff_density_max 0.230 _refine_diff_density_min -0.204 _refine_diff_density_rms 0.052 _refine_ls_abs_structure_details ; Flack x determined using 462 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.01(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 1233 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0156 _refine_ls_R_factor_gt 0.0146 _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^)+(0.0140P)^2^+0.4429P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0329 _refine_ls_wR_factor_ref 0.0333 _reflns_Friedel_coverage 0.664 _reflns_Friedel_fraction_full 0.951 _reflns_Friedel_fraction_max 0.795 _reflns_number_gt 1186 _reflns_number_total 1233 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc04221a2.cif _cod_data_source_block Snmaltol2 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 2479.4(4) _cod_database_code 1564730 _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_estimated_absorpt_t_min 0.706 _shelx_estimated_absorpt_t_max 0.885 _shelx_res_file ; TITL 2_1_0ma_b.res in Fdd2 2_1_0ma_b.res created by SHELXL-2018/3 at 09:48:11 on 24-Apr-2021 REM Old TITL 2_1_0ma in Fdd2 REM SHELXT solution in Fdd2 REM R1 0.070, Rweak 0.005, Alpha 0.011, Orientation as input REM Flack x = -0.002 ( 0.019 ) from Parsons' quotients REM Formula found by SHELXT: C12 O6 Sn CELL 0.71073 18.9091 26.3601 4.9742 90.000 90.000 90.000 ZERR 8 0.0020 0.0028 0.0005 0.000 0.000 0.000 LATT -4 SYMM -X, -Y, Z SYMM 1/4+X, 1/4-Y, 1/4+Z SYMM 1/4-X, 1/4+Y, 1/4+Z SFAC C H O SN UNIT 96 80 48 8 TEMP -173 L.S. 30 BOND $H ACTA SIZE 0.06 0.10 0.18 LIST 6 FMAP 2 PLAN 5 WGHT 0.014000 0.442900 FVAR 0.22770 SN01 4 0.500000 0.500000 0.863115 10.50000 0.01201 0.02869 = 0.01271 0.00000 0.00000 -0.00195 O002 3 0.422880 0.478535 0.572785 11.00000 0.01511 0.01399 = 0.01579 0.00265 -0.00261 -0.00079 O003 3 0.448497 0.575266 0.718829 11.00000 0.01696 0.02193 = 0.02523 -0.00819 0.00043 -0.00329 O004 3 0.303722 0.547293 0.136475 11.00000 0.01699 0.02221 = 0.01830 0.00225 -0.00182 0.00494 C005 1 0.387352 0.516013 0.454484 11.00000 0.01153 0.01615 = 0.01480 0.00025 0.00397 0.00039 C006 1 0.402437 0.567634 0.538163 11.00000 0.01146 0.01849 = 0.01916 -0.00109 0.00702 -0.00055 C007 1 0.338980 0.507768 0.256450 11.00000 0.01184 0.01992 = 0.01569 -0.00001 0.00418 0.00253 C008 1 0.363462 0.606877 0.407907 11.00000 0.02126 0.01429 = 0.03005 -0.00307 0.00764 0.00112 AFIX 43 H008 2 0.370772 0.641299 0.457193 11.00000 -1.20000 AFIX 0 C009 1 0.316639 0.595192 0.216423 11.00000 0.02136 0.01879 = 0.02810 0.00515 0.00634 0.00810 AFIX 43 H009 2 0.291248 0.621978 0.132699 11.00000 -1.20000 AFIX 0 C00A 1 0.317984 0.457963 0.142704 11.00000 0.01743 0.02307 = 0.01966 -0.00300 -0.00149 -0.00394 AFIX 137 H00A 2 0.322269 0.458990 -0.053563 11.00000 -1.50000 H00B 2 0.268871 0.450599 0.192052 11.00000 -1.50000 H00C 2 0.348945 0.431404 0.214493 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2_1_0ma_b.res in Fdd2 REM wR2 = 0.0333, GooF = S = 1.044, Restrained GooF = 1.044 for all data REM R1 = 0.0146 for 1186 Fo > 4sig(Fo) and 0.0156 for all 1233 data REM 88 parameters refined using 1 restraints END WGHT 0.0131 0.4652 REM Highest difference peak 0.230, deepest hole -0.204, 1-sigma level 0.052 Q1 1 0.3804 0.5877 0.4906 11.00000 0.05 0.23 Q2 1 0.3853 0.5435 0.5323 11.00000 0.05 0.22 Q3 1 0.3992 0.4835 0.4630 11.00000 0.05 0.20 Q4 1 0.3176 0.5694 0.1700 11.00000 0.05 0.19 Q5 1 0.4348 0.5729 0.6183 11.00000 0.05 0.19 ; _shelx_res_checksum 33996 _shelx_hkl_file ; 0 0 -2 -0.60 1.30 0 0 2 -1.30 1.40 0 0 4 1746.73 50.99 0 0 -4 1620.24 49.90 0 0 6 4.70 5.30 -2 0 0 0.70 0.70 -2 0 -2 6158.08 154.48 2 0 2 6229.28 153.18 2 0 2 6234.88 154.38 2 0 4 2.90 3.10 -2 0 4 0.30 2.90 -2 0 -4 -0.50 2.30 -2 0 4 -1.00 2.60 2 0 4 1.50 2.80 2 0 6 1164.18 42.10 -2 0 6 1083.89 41.00 -4 0 0 358.66 12.20 4 0 2 0.00 1.30 -4 0 -2 0.00 1.50 4 0 2 -0.30 1.70 -4 0 2 1.30 2.00 -4 0 -4 2387.36 68.49 -4 0 4 2419.96 68.99 -4 0 4 2322.87 70.29 4 0 4 2484.85 68.79 4 0 6 -5.40 4.90 -6 0 0 0.40 1.80 -6 0 -2 6180.78 155.58 6 0 2 6044.00 154.48 -6 0 2 6086.29 156.38 6 0 2 6341.47 150.68 6 0 4 0.00 3.60 -6 0 4 -2.60 2.80 6 0 6 557.64 36.90 -6 0 6 481.05 27.40 -8 0 0 305.17 13.50 8 0 2 1.40 2.50 -8 0 -2 0.60 2.10 -8 0 2 2.50 3.00 8 0 2 1.50 1.10 8 0 4 1298.27 42.70 -8 0 4 1321.37 44.50 -10 0 0 1.70 2.60 -10 0 -2 1300.27 43.20 -10 0 2 1438.66 44.60 10 0 2 1448.16 41.70 10 0 4 -0.50 3.70 -10 0 4 -6.20 3.20 -12 0 0 3009.00 84.29 12 0 2 0.60 3.00 -12 0 -2 2.20 3.00 -12 0 2 -3.00 2.80 12 0 4 1461.85 48.10 -12 0 4 1487.15 51.49 -14 0 0 1.20 2.70 -14 0 -2 2250.27 68.89 -14 0 2 2244.68 69.39 14 0 2 2255.27 64.89 14 0 4 0.70 4.60 -14 0 4 0.10 5.20 -16 0 0 3127.09 91.69 -16 0 2 0.70 4.00 -16 0 -2 4.50 4.40 -16 0 4 1387.96 52.79 16 0 4 1385.66 48.30 -18 0 0 6.90 5.10 -18 0 2 1903.21 66.79 -18 0 -2 2093.29 67.49 -18 0 4 -4.50 5.50 -20 0 0 1535.45 56.59 -20 0 2 6.60 6.00 -20 0 -2 5.60 5.10 -22 0 0 -3.40 4.40 -22 0 -2 678.53 35.30 -1 1 1 2280.77 59.29 -1 -1 -1 2428.06 59.09 1 1 -1 2442.86 60.29 1 -1 1 2355.36 59.39 1 1 1 2288.47 59.29 -1 1 -1 2446.26 60.19 -1 1 3 1884.91 54.69 1 1 -3 1939.01 54.49 1 -1 3 1940.41 53.49 -1 -1 -3 1947.31 53.39 1 1 3 1959.00 53.69 1 -1 -3 1914.11 53.39 -1 1 -3 1935.21 54.39 1 -1 5 542.55 23.40 -1 1 5 502.35 23.70 -1 -1 5 517.75 23.70 -1 -1 5 523.45 23.00 1 1 5 545.45 23.70 3 -1 1 8087.69 199.68 -3 1 1 8167.68 200.48 -3 -1 -1 8367.56 199.88 3 1 1 8080.69 199.88 -3 -1 1 8231.58 201.08 3 -1 3 727.03 22.90 -3 1 3 737.23 24.70 -3 1 3 738.43 26.00 3 -1 3 709.33 24.20 -3 -1 -3 728.83 23.90 -3 1 -3 693.03 24.70 3 1 3 706.23 24.40 3 1 3 714.73 23.20 -3 -1 3 748.03 25.60 -3 1 5 679.33 29.30 3 -1 5 673.63 27.60 -3 -1 5 686.33 29.20 3 1 5 682.93 27.80 -5 -1 -1 9139.69 237.58 5 -1 1 9999.00 236.98 -5 1 1 9922.31 238.58 -5 -1 1 9706.63 238.88 5 1 1 9956.50 237.08 -5 1 -1 9446.66 238.38 5 -1 3 1518.15 40.90 5 -1 3 1540.95 44.50 -5 -1 -3 1505.15 44.10 -5 1 3 1461.65 45.00 -5 -1 3 1481.65 45.70 5 1 3 1563.04 44.80 5 1 3 1526.05 41.60 -5 1 -3 1505.75 45.10 5 -1 5 353.46 19.10 -5 1 5 391.76 21.90 5 1 5 353.66 19.20 -5 -1 5 373.36 21.50 -7 1 1 1775.82 49.70 7 -1 1 1812.72 47.60 -7 -1 -1 1745.93 49.20 7 1 1 1767.22 47.40 -7 1 -1 1694.13 49.40 -7 -1 1 1761.72 49.90 7 1 1 1783.62 45.10 -7 1 3 757.32 27.80 7 -1 3 782.32 26.60 -7 -1 -3 737.93 26.70 -7 1 -3 769.52 27.70 7 1 3 792.32 26.90 -7 -1 3 785.42 28.60 -7 1 5 1066.29 42.30 7 -1 5 1060.19 38.80 -7 -1 5 1138.79 43.00 7 1 5 1083.79 39.20 -9 1 1 1915.11 56.09 -9 -1 -1 1963.50 55.89 9 -1 1 1918.81 53.29 9 1 1 1956.70 53.29 -9 -1 1 1999.20 56.69 -9 1 -1 1998.80 56.09 -9 -1 -3 1226.48 39.20 -9 1 3 1186.98 40.30 9 -1 3 1162.18 38.00 -9 1 -3 1243.88 40.50 -9 -1 3 1244.88 41.10 9 1 3 1192.08 38.30 9 -1 5 639.84 27.70 -9 1 5 611.54 31.00 9 1 5 655.83 28.30 -9 -1 5 655.93 31.40 -11 1 1 1343.47 42.00 -11 -1 -1 1204.08 40.90 -11 -1 1 1332.67 42.30 -11 1 -1 1239.18 41.30 11 1 1 1390.36 38.90 -11 -1 -3 2563.94 74.19 11 -1 3 2567.54 72.29 -11 1 3 2496.25 74.99 -11 -1 3 2526.25 75.89 -11 1 -3 2572.24 75.09 11 1 3 2645.84 72.59 11 -1 5 316.87 18.80 -11 1 5 277.17 20.80 11 1 5 270.07 17.80 -11 -1 5 256.77 19.80 -13 -1 -1 1369.16 44.50 -13 1 -1 1328.07 44.30 -13 -1 1 1286.47 44.20 -13 1 3 1252.87 44.20 13 -1 3 1250.77 40.60 -13 -1 -3 1168.68 42.40 -13 -1 3 1241.68 44.40 13 1 3 1259.67 40.80 -13 1 -3 1153.28 42.80 13 -1 5 427.16 24.10 -13 -1 5 365.06 41.50 -15 1 1 1249.18 44.80 -15 -1 -1 1313.67 45.10 -15 -1 1 1283.87 45.20 -15 1 -1 1239.08 44.40 -15 1 3 560.04 27.70 15 -1 3 606.74 25.20 -15 -1 -3 541.65 26.30 15 1 3 547.05 24.30 -15 1 -3 604.04 28.10 -15 -1 3 523.95 27.50 -17 1 1 553.34 27.70 -17 -1 -1 574.04 27.80 -17 -1 1 585.64 28.30 -17 1 -1 592.24 27.90 17 -1 3 430.36 21.90 -17 -1 -3 410.66 23.50 -17 1 3 467.15 25.80 17 1 3 428.46 22.00 -17 1 -3 476.15 25.80 -17 -1 3 454.05 26.00 -19 1 1 722.03 33.90 -19 -1 -1 783.82 34.60 -19 1 -1 746.23 34.10 -19 -1 1 681.23 33.60 -19 -1 -3 295.27 20.30 -19 1 3 275.77 21.50 -19 -1 3 264.67 20.80 -19 1 -3 294.37 20.90 -21 1 1 619.64 32.90 -21 -1 -1 650.23 32.80 -21 1 -1 638.04 33.10 -21 -1 1 655.83 33.40 -21 1 -3 335.67 23.90 -23 -1 -1 425.16 30.40 0 2 0 0.20 0.30 0 2 0 -0.10 0.30 0 2 -2 885.31 26.30 0 -2 -2 866.41 24.30 0 2 2 802.92 25.50 0 -2 4 -0.50 2.80 0 2 4 6.20 3.60 0 2 -4 -1.70 2.30 0 -2 4 -0.10 2.90 0 -2 6 584.34 26.30 0 2 6 542.65 26.40 -2 2 2 14.00 2.80 -2 2 2 19.40 3.60 2 2 -2 17.00 3.40 2 -2 2 18.20 3.20 -2 -2 -2 19.40 2.90 -2 2 -2 16.20 3.30 2 2 2 16.00 2.80 2 2 -4 1749.53 51.49 2 -2 4 1615.24 48.30 -2 2 4 1553.34 50.89 -2 2 4 1626.34 51.09 2 -2 4 1639.14 49.30 2 2 4 1652.63 49.40 2 2 4 1715.13 50.49 -2 -2 4 1663.03 50.99 -2 2 -4 1714.53 51.09 -2 2 6 12.80 6.30 2 -2 6 33.50 7.90 2 2 6 24.60 7.70 -2 -2 6 21.30 7.00 -4 2 0 8.10 2.10 -4 -2 0 11.80 2.40 -4 -2 -2 4143.99 105.49 -4 2 2 4169.98 106.49 4 -2 2 4078.79 105.79 4 -2 2 4228.68 102.99 -4 -2 2 4223.38 108.09 -4 2 -2 4185.38 107.49 4 2 2 4208.68 104.49 4 2 2 4193.98 106.49 4 -2 4 40.60 6.70 -4 2 4 49.60 7.00 -4 2 4 30.00 6.60 4 2 4 44.90 7.30 -4 -2 4 41.90 7.20 4 2 4 32.00 5.90 -4 2 -4 38.40 6.70 4 -2 6 942.61 37.00 -4 2 6 906.41 39.40 4 2 6 1009.70 38.30 -6 -2 0 5295.47 134.49 -6 2 0 5408.86 134.69 6 -2 2 1134.29 32.90 -6 -2 -2 1077.29 33.00 -6 2 2 1144.79 34.30 6 -2 2 1148.79 28.20 -6 2 -2 1113.09 34.60 -6 -2 2 1124.49 35.30 6 2 2 1063.49 32.90 6 2 2 1129.69 30.50 6 -2 4 1887.11 55.09 -6 2 4 1857.01 58.69 -6 2 4 1842.32 55.59 -6 2 -4 1756.82 56.09 -6 -2 4 1864.01 57.39 6 2 4 1861.41 55.69 6 -2 6 -2.90 5.10 -6 2 6 13.00 7.30 -6 -2 6 -0.10 5.90 -8 2 0 10.20 3.30 -8 -2 0 8.00 3.00 -8 -2 -2 7870.11 201.58 -8 2 2 8235.78 202.98 8 -2 2 7934.91 200.38 8 2 2 8080.79 196.78 -8 2 -2 7898.91 203.18 8 2 2 8078.99 200.88 -8 -2 2 8199.08 204.18 -8 2 4 11.40 5.10 8 -2 4 15.80 5.10 -8 2 4 19.70 6.40 -8 2 -4 16.30 5.10 -8 -2 4 22.40 6.30 8 2 4 24.60 5.80 -10 2 0 5730.93 148.29 -10 -2 0 5772.32 148.39 -10 2 2 168.88 11.20 -10 -2 -2 157.58 10.40 10 -2 2 153.58 9.40 -10 2 -2 145.19 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28.00 -9 11 1 854.71 29.10 -9 11 1 861.71 29.60 -9 11 -1 815.22 30.90 9 11 1 858.91 26.30 -9 -11 1 829.72 30.80 -9 11 -1 827.32 24.30 9 11 1 885.41 28.60 -9 11 3 690.83 29.30 9 -11 3 670.93 24.70 9 11 3 673.53 25.30 -9 11 -3 645.24 29.70 9 11 3 729.63 26.70 -9 -11 3 756.92 31.50 -9 11 5 296.87 21.70 9 11 5 318.17 19.70 -9 -11 5 321.27 22.60 -9 11 -5 282.97 21.20 -11 -11 -1 1623.84 49.20 -11 11 1 1636.64 50.79 -11 11 1 1615.24 49.10 11 11 1 1651.93 46.50 11 11 1 1612.84 48.40 -11 11 -1 1639.24 52.59 -11 -11 1 1619.54 51.99 11 -11 3 843.82 29.20 -11 11 3 813.42 33.60 -11 11 -3 787.22 34.60 11 11 3 779.02 29.50 -11 -11 3 799.32 34.70 11 -11 5 482.25 25.40 -11 11 -5 568.64 31.00 -11 -11 5 499.95 29.90 -13 -11 -1 862.81 31.90 -13 11 1 853.51 30.60 -13 11 1 880.51 33.20 13 11 1 889.11 30.20 -13 -11 1 817.22 33.50 -13 11 -1 819.12 33.70 13 11 1 858.91 28.50 -13 11 3 658.83 30.10 -13 11 -3 643.34 31.40 -13 -11 3 646.64 31.60 13 11 3 670.53 26.90 13 -11 5 245.98 18.00 -13 11 -5 189.38 26.90 -15 11 1 568.14 26.90 -15 11 1 605.24 24.80 -15 -11 -1 578.34 26.20 -15 -11 1 595.04 28.00 -15 11 -1 597.24 28.30 -15 11 3 366.66 21.70 -15 -11 3 313.87 22.10 -15 11 -3 301.27 21.90 15 11 3 329.17 18.20 -17 11 1 439.16 24.20 -17 -11 -1 431.76 23.20 -17 -11 1 430.66 24.60 -17 11 -1 426.56 24.60 -17 11 3 594.44 30.10 -17 -11 3 574.44 31.90 -17 11 -3 616.54 32.60 17 11 3 642.64 27.60 -19 -11 -1 553.74 28.30 -19 11 -1 546.65 29.70 -19 -11 1 559.34 29.80 -19 11 3 317.37 21.90 19 11 3 264.47 17.90 -21 11 1 418.86 26.50 -21 -11 -1 442.06 26.30 -21 -11 1 450.55 28.00 -21 11 -1 389.96 26.70 0 12 0 4433.46 112.49 0 12 0 4361.96 111.79 0 12 -2 1.30 2.60 0 -12 2 1.70 1.20 0 12 2 0.60 2.10 0 12 -4 304.27 18.90 0 12 4 275.67 16.70 2 12 0 0.90 1.80 -2 12 0 3.40 2.20 -2 12 0 0.50 1.90 2 12 0 2.90 2.20 2 -12 2 1270.57 33.80 -2 12 2 1295.67 39.80 2 12 -2 1348.07 41.50 -2 12 2 1225.78 32.60 -2 12 -2 1196.38 40.50 -2 -12 2 1233.48 31.90 2 12 2 1242.88 38.90 2 12 -4 226.88 17.00 -2 12 4 245.88 16.10 -2 12 -4 253.47 17.40 2 12 4 263.17 15.80 -4 -12 0 2420.36 64.89 -4 12 0 2398.76 64.19 4 12 0 2373.26 65.29 -4 12 0 2453.85 65.49 4 12 0 2365.66 59.99 4 -12 2 133.29 6.90 4 12 -2 127.69 10.10 -4 12 2 129.29 6.80 -4 12 2 119.49 9.30 -4 12 -2 140.79 10.70 4 12 2 129.49 9.00 4 12 2 141.59 8.60 4 12 -4 1488.75 52.79 -4 12 4 1534.75 51.49 4 12 4 1512.45 48.60 -4 12 -4 1528.95 53.09 4 12 4 1520.95 48.90 -6 -12 0 539.15 20.20 -6 12 0 536.55 19.00 6 12 0 554.54 16.20 -6 12 0 570.04 21.10 6 12 0 554.74 20.50 -6 12 2 3454.05 95.19 -6 12 2 3499.35 90.99 -6 12 -2 3399.06 96.89 -6 -12 2 3561.44 97.59 6 12 2 3485.25 91.99 6 12 2 3574.04 93.39 -6 12 4 66.39 10.50 6 -12 4 47.60 6.70 6 12 4 48.90 7.70 -6 12 -4 63.59 10.30 6 12 4 44.10 7.70 -6 -12 4 51.29 9.70 -8 -12 0 3234.08 88.39 -8 12 0 3317.37 85.99 8 12 0 3209.48 87.99 -8 12 0 3357.26 89.39 8 12 0 3279.77 82.99 -8 12 2 58.79 8.60 -8 12 2 82.49 8.20 8 12 2 63.19 7.00 8 12 2 74.59 8.30 -8 12 -2 71.79 10.10 -8 -12 2 62.89 9.50 -8 12 4 2023.90 65.59 8 -12 4 1960.00 57.99 -8 -12 4 1919.91 65.79 -8 12 -4 1930.71 66.49 8 12 4 2081.29 61.69 10 12 0 306.47 15.00 -10 12 0 274.07 12.70 -10 12 0 296.47 15.80 -10 -12 0 302.87 15.50 -10 12 2 3088.29 86.79 -10 12 2 3088.99 84.59 -10 12 -2 2972.80 89.19 10 12 2 3046.80 82.59 10 12 2 3080.29 83.59 -10 -12 2 3082.49 89.39 10 -12 4 52.39 8.10 -10 12 4 54.09 10.70 -10 -12 4 48.30 10.30 10 12 4 38.70 7.50 -10 12 -4 35.10 8.70 -12 -12 0 2296.07 67.19 12 12 0 2330.27 65.79 -12 12 0 2223.58 62.39 -12 12 0 2199.88 67.89 -12 12 2 6.20 4.00 -12 12 2 15.20 4.90 12 12 2 14.90 4.50 12 12 2 12.80 4.20 -12 -12 2 7.70 5.10 -12 12 -2 11.20 5.00 12 -12 4 935.71 34.20 -12 12 4 919.11 39.90 -12 -12 4 966.40 41.60 12 12 4 937.01 35.80 -12 12 -4 939.01 41.30 -14 12 0 4.00 3.80 -14 -12 0 4.30 4.10 -14 12 2 1062.39 38.80 -14 12 2 1083.49 39.20 14 12 2 1016.10 35.50 -14 12 -2 1022.20 41.60 -14 -12 2 1048.70 41.50 14 12 2 1019.40 35.10 -14 12 4 16.00 7.20 14 12 4 5.30 5.70 -14 12 -4 2.60 5.50 -14 -12 4 11.40 7.40 -16 -12 0 798.42 33.60 -16 12 0 794.22 34.40 -16 12 2 80.49 11.40 -16 12 2 89.69 12.00 16 12 2 68.09 9.00 -16 12 -2 70.29 12.40 -16 -12 2 80.39 12.90 -18 -12 0 36.90 9.00 -18 12 0 38.70 9.60 -18 12 2 644.94 30.10 -18 12 2 655.13 31.40 -18 12 -2 698.63 34.70 -18 -12 2 639.14 33.30 18 12 2 673.23 27.50 -20 12 0 1044.90 45.50 -20 -12 0 1134.59 45.90 -20 12 2 10.10 6.20 -22 -12 0 -0.10 5.00 1 13 -1 1980.30 53.39 -1 13 1 1890.21 50.69 1 13 -1 2030.30 55.59 -1 13 1 1813.62 53.99 1 13 1 1817.52 53.99 1 13 1 1856.91 49.99 -1 13 -1 2005.00 55.69 -1 13 -1 1995.00 52.89 -1 13 3 790.92 29.90 1 13 -3 775.92 31.70 1 13 3 823.52 29.90 -1 13 -3 797.92 31.90 -1 13 5 928.21 36.80 1 13 -5 823.82 37.80 -1 13 -5 860.31 38.50 1 13 5 877.11 35.60 -3 13 1 3235.78 82.59 3 13 -1 3212.28 86.49 -3 -13 -1 3189.28 81.39 -3 13 1 3295.47 85.89 3 13 -1 3195.98 85.19 -3 13 -1 3100.29 86.49 3 13 1 3226.98 85.39 -3 13 -1 3168.58 82.89 -3 13 3 1624.74 51.99 3 13 -3 1750.42 54.69 3 -13 3 1587.04 45.10 -3 13 -3 1684.83 53.99 3 13 3 1609.54 50.29 -3 13 5 216.68 17.10 3 13 -5 270.87 19.90 -3 13 -5 216.38 18.50 3 13 5 223.28 16.00 3 13 5 216.38 16.30 5 13 -1 1045.50 34.60 -5 13 1 1133.79 35.20 -5 -13 -1 1114.69 32.10 -5 13 1 1120.49 33.50 -5 13 -1 1076.99 31.80 5 13 1 1143.19 35.00 -5 13 -1 1107.09 36.60 5 13 1 1131.39 31.80 -5 13 3 618.44 26.10 5 13 -3 571.44 26.70 5 -13 3 599.24 20.60 5 13 3 663.23 24.10 -5 13 -3 530.85 26.20 5 13 3 622.64 24.30 -5 13 5 440.66 25.10 5 13 5 433.16 23.00 -5 13 -5 442.06 26.40 -5 -13 5 440.86 26.20 -7 13 1 1371.56 41.00 7 13 -1 1237.88 40.70 -7 13 1 1359.36 40.20 -7 -13 -1 1299.57 38.50 -7 -13 1 1367.86 42.80 7 13 1 1385.36 40.90 -7 13 -1 1240.38 42.40 -7 13 -1 1269.27 36.70 7 13 1 1356.56 37.40 7 -13 3 685.43 23.60 -7 13 3 686.43 28.70 7 13 3 674.73 25.80 -7 -13 3 684.63 30.00 7 13 3 666.53 25.70 -7 13 -3 646.04 29.50 -7 13 5 358.06 23.10 7 13 5 313.97 20.10 -7 13 -5 354.66 23.70 -7 -13 5 340.07 23.30 -9 13 1 1393.46 43.20 -9 13 1 1364.46 42.60 -9 -13 -1 1384.36 41.70 9 13 1 1350.46 42.40 -9 13 -1 1378.66 45.60 -9 -13 1 1393.46 45.30 9 13 1 1365.56 39.30 -9 13 3 968.80 38.20 9 -13 3 1064.19 33.50 9 13 3 1017.20 35.10 -9 13 -3 1034.20 40.40 -9 -13 3 1052.89 40.60 9 13 3 1003.20 34.60 -9 13 5 253.07 34.00 -9 -13 5 247.98 20.50 -9 13 -5 186.88 19.90 9 13 5 221.48 21.40 -11 -13 -1 148.39 10.50 -11 13 1 141.29 10.20 -11 13 1 150.18 11.40 11 13 1 160.48 10.70 11 13 1 158.18 9.20 -11 13 -1 201.28 13.80 -11 -13 1 147.49 12.20 -11 13 3 825.52 33.70 11 13 3 786.32 29.50 -11 13 -3 732.03 33.90 -11 -13 3 739.53 34.20 11 13 3 825.52 34.80 -11 13 -5 312.17 23.70 -13 13 1 557.64 24.80 -13 13 1 585.94 23.10 -13 -13 -1 462.85 22.00 -13 13 -1 473.55 24.80 13 13 1 522.15 20.00 13 13 1 525.65 22.00 -13 -13 1 530.85 25.40 -13 13 3 674.93 31.30 -13 -13 3 692.73 33.40 -13 13 -3 699.73 33.60 13 13 3 713.23 28.00 -15 -13 -1 1379.36 46.50 -15 13 1 1266.47 47.00 -15 13 1 1274.87 43.90 -15 13 -1 1441.46 50.09 -15 -13 1 1305.27 48.30 15 13 1 1393.36 44.50 15 13 1 1362.06 41.80 -15 13 3 360.96 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2 2785.92 74.59 -4 14 -2 2838.02 80.39 -4 14 -2 2728.83 72.29 4 14 -4 76.99 11.90 -4 14 4 62.29 9.90 4 14 4 65.59 9.20 -4 14 -4 76.99 11.70 4 14 4 55.69 8.90 -6 14 0 1287.17 38.30 -6 -14 0 1267.57 39.40 6 14 0 1281.17 39.90 -6 14 0 1294.07 40.20 6 14 0 1313.87 34.20 -6 14 2 80.29 6.40 -6 14 2 94.19 10.00 6 14 2 89.59 8.10 6 14 2 76.89 8.80 -6 14 -2 71.59 9.20 -6 14 4 895.81 37.20 6 14 4 919.61 34.50 -6 -14 4 947.31 39.40 6 14 4 941.21 34.50 -6 14 -4 938.51 39.10 -8 14 0 368.86 17.60 -8 -14 0 374.66 16.90 -8 14 0 360.96 15.20 8 14 0 365.06 16.80 8 14 0 367.76 12.50 -8 14 2 932.61 30.20 -8 14 2 916.21 33.10 -8 -14 2 878.71 34.30 8 14 2 887.51 30.90 -8 14 -2 843.62 34.10 8 14 2 899.11 29.50 -8 14 4 21.50 7.00 -8 -14 4 30.20 8.70 -8 14 -4 44.60 10.10 8 14 4 30.00 6.90 -10 -14 0 1068.79 36.10 -10 14 0 1048.40 36.70 -10 14 0 1026.00 32.90 10 14 0 1054.79 35.40 -10 14 2 218.88 14.10 -10 14 2 204.78 12.70 -10 -14 2 218.68 15.50 10 14 2 184.58 11.10 -10 14 -2 219.38 15.60 10 14 2 214.08 12.80 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470.25 27.70 1 15 -1 1573.34 46.40 1 15 -1 1626.04 48.40 -1 15 1 1625.64 43.80 -1 15 1 1500.95 47.10 -1 15 -1 1621.44 46.00 1 15 1 1600.04 47.50 1 15 1 1611.94 43.30 -1 15 -1 1610.04 48.40 -1 15 3 619.24 26.10 1 15 -3 632.44 28.10 1 15 3 607.94 25.60 -1 15 -3 632.44 28.10 1 15 -5 388.16 24.90 -1 15 5 397.36 23.40 -1 15 -5 411.36 25.80 1 15 5 434.66 23.70 3 15 -1 985.50 34.00 -3 -15 -1 1037.70 29.90 -3 15 1 1056.39 30.90 -3 15 1 1019.10 33.40 3 15 -1 1010.80 33.10 3 15 1 1046.70 33.70 -3 15 -1 1029.90 31.40 -3 15 -1 1019.30 34.80 3 15 -3 270.17 17.50 -3 15 3 248.68 15.80 -3 15 -3 296.57 18.00 3 15 3 309.07 16.40 3 15 -5 182.28 19.90 -3 15 5 141.49 16.30 -3 15 -5 154.08 18.60 3 15 5 161.88 16.60 3 15 5 197.18 15.10 -5 -15 -1 1290.77 35.90 5 15 -1 1282.17 39.40 5 15 -1 1300.67 40.60 -5 15 1 1177.68 36.70 -5 15 1 1179.48 38.80 -5 15 -1 1240.28 40.60 -5 15 -1 1236.38 36.10 5 15 1 1219.08 38.90 5 15 1 1201.38 34.90 -5 15 3 711.93 29.00 5 15 3 652.33 26.60 -5 15 -3 704.83 30.50 5 15 3 635.74 25.20 -5 15 5 576.24 29.60 -5 15 -5 557.04 30.80 -5 -15 5 550.84 30.50 5 15 5 561.04 27.00 -7 -15 -1 1116.69 34.20 7 15 -1 1083.49 36.90 -7 15 1 1196.18 36.30 -7 15 1 1136.69 36.60 7 15 1 1134.99 36.70 -7 15 -1 1071.59 32.90 -7 15 -1 1088.29 38.40 7 15 1 1112.99 32.60 -7 -15 1 1147.89 38.50 -7 15 3 1366.76 48.10 -7 -15 3 1446.56 50.59 -7 15 -3 1394.96 50.59 7 15 3 1443.06 45.60 7 15 3 1416.66 44.80 -7 15 5 376.66 24.50 -7 15 -5 382.86 25.60 7 15 5 349.67 21.30 -7 -15 5 385.36 25.40 -9 15 1 580.44 23.30 -9 15 1 588.24 23.60 9 15 -1 576.04 24.30 -9 -15 -1 573.94 22.10 9 15 1 621.34 20.40 -9 15 -1 628.14 26.20 9 15 1 605.54 23.90 -9 -15 1 601.14 25.50 -9 15 3 832.62 34.60 9 15 3 916.31 31.90 9 15 3 846.22 31.70 -9 -15 3 939.61 37.80 -9 15 -3 838.92 36.40 -9 15 -5 280.67 23.60 -11 15 1 1222.68 40.40 -11 15 1 1224.68 41.80 -11 -15 -1 1281.17 40.50 -11 15 -1 1239.58 44.20 11 15 1 1248.08 37.00 -11 -15 1 1245.58 43.70 11 15 1 1203.28 40.40 -11 15 3 506.55 25.90 -11 15 -3 556.24 28.60 11 15 3 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1833.92 56.79 -2 16 -2 1784.12 51.19 2 16 2 1751.22 54.39 -2 16 4 171.18 14.20 2 16 -4 155.08 16.40 -2 16 -4 166.68 17.10 2 16 4 173.78 13.80 4 16 0 2260.67 63.69 -4 16 0 2235.18 63.19 4 16 0 2186.88 56.39 -4 16 0 2181.58 62.09 4 16 0 2324.67 62.59 4 16 -2 31.80 6.30 -4 16 2 55.49 8.40 4 16 2 34.70 6.50 4 16 2 38.70 5.60 -4 16 -2 42.10 7.70 -4 16 -2 48.20 5.50 -4 16 4 1118.99 42.60 4 16 -4 1107.59 44.60 4 16 4 1161.08 40.20 -4 16 -4 1108.89 44.80 4 16 4 1153.18 41.00 -6 16 0 11.80 4.20 -6 -16 0 8.40 3.30 -6 16 0 16.80 4.00 6 16 0 7.40 3.30 -6 16 2 1743.03 54.69 -6 16 -2 1788.12 56.99 6 16 2 1782.12 50.79 6 16 2 1754.72 53.59 -6 16 4 15.70 6.60 6 16 4 9.30 5.10 -6 -16 4 7.10 5.70 6 16 4 8.30 4.90 -6 16 -4 17.00 6.70 -8 16 0 2588.84 75.69 8 16 0 2621.44 74.89 -8 -16 0 2678.03 74.99 -8 16 0 2734.23 72.89 -8 16 2 213.58 14.20 8 16 2 253.47 12.50 8 16 2 231.28 13.90 -8 -16 2 220.18 15.60 -8 16 -2 238.08 16.00 -8 16 4 901.51 38.20 8 16 4 870.21 33.80 -8 16 -4 928.71 40.50 -8 -16 4 904.91 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21.00 6.00 -8 22 0 9.10 3.80 -8 22 2 947.41 36.90 -8 22 -2 908.21 39.40 8 22 2 936.51 36.40 -8 -22 2 965.90 39.40 8 22 4 4.80 5.50 8 22 4 1.20 5.20 -10 22 0 1153.28 43.00 -10 -22 0 1149.08 43.40 10 22 0 1228.28 43.20 -10 22 2 68.69 10.90 10 22 2 112.79 13.60 -10 22 -2 90.79 13.60 -10 -22 2 88.09 13.40 10 22 4 687.23 30.60 -12 22 0 91.59 12.90 12 22 0 61.79 10.10 -12 22 2 1198.88 44.40 -12 22 -2 1166.48 48.00 12 22 2 1163.78 43.30 -12 -22 2 1182.58 47.60 14 22 0 370.66 21.70 -14 22 0 334.77 21.70 -14 22 2 58.89 10.10 -14 -22 2 47.30 11.10 14 22 2 57.69 10.20 -14 22 -2 51.69 11.50 -16 22 0 -1.30 4.20 16 22 2 182.38 17.30 1 23 -1 1457.15 50.09 -1 23 1 1586.94 50.19 1 23 -1 1451.25 48.70 -1 23 -1 1489.35 50.49 1 23 1 1618.64 50.89 -1 23 -1 1553.14 48.90 -1 23 3 319.77 20.00 1 23 -3 294.57 21.00 1 23 3 339.07 20.40 -1 23 -3 322.07 21.60 -3 23 1 478.85 23.30 3 23 -1 598.64 25.80 3 23 -1 574.64 24.40 -3 23 -1 561.84 23.20 3 23 1 462.95 23.20 -3 23 -1 566.74 25.40 3 23 -3 202.38 17.10 -3 23 3 182.38 18.00 -3 23 -3 179.98 19.10 3 23 3 184.08 14.80 -5 23 1 237.78 15.30 5 23 -1 285.27 17.30 5 23 -1 226.18 15.40 5 23 1 250.37 16.10 -5 23 -1 238.88 13.90 -5 23 -1 265.67 17.30 -5 23 3 650.53 30.50 5 23 -3 699.93 33.20 -5 23 -3 649.14 32.60 5 23 3 627.24 29.80 5 23 3 621.14 29.10 -7 23 1 324.87 18.30 7 23 -1 355.66 19.50 -7 -23 1 301.87 18.80 7 23 1 310.17 18.50 -7 23 -1 364.26 20.80 -7 23 3 640.24 30.70 7 23 3 647.34 29.50 -7 23 -3 634.74 32.80 -7 -23 3 621.44 32.40 9 23 -1 394.46 21.80 -9 23 1 426.46 21.40 -9 -23 1 363.06 21.60 -9 23 -1 426.26 23.40 9 23 1 410.36 21.80 -9 23 3 131.29 16.00 9 23 3 161.38 16.40 -9 -23 3 157.18 18.30 -9 23 -3 179.88 20.80 -11 23 1 464.05 22.90 11 23 -1 447.46 24.50 -11 -23 1 484.25 25.50 -11 23 -1 454.35 25.60 11 23 1 516.55 24.80 -11 23 3 82.39 12.70 11 23 3 74.29 11.40 -11 -23 3 76.69 13.50 -11 23 -3 84.49 16.80 -13 23 -1 344.97 22.70 13 23 1 346.87 21.00 -13 -23 1 353.66 22.60 13 23 3 103.99 13.60 15 23 1 481.55 25.60 -15 23 -1 439.86 27.30 -15 -23 1 521.95 28.50 -17 -23 1 189.98 20.40 17 23 1 208.28 25.80 0 24 0 566.94 24.00 0 24 0 559.94 24.70 0 24 2 1.40 3.50 0 24 -2 1.00 2.80 0 24 -2 -3.20 3.60 0 24 4 640.84 32.10 2 24 0 29.50 6.50 -2 24 0 32.90 6.70 -2 24 0 37.50 6.90 2 24 0 27.60 5.90 2 24 -2 1302.27 48.00 2 24 -2 1391.66 45.70 -2 24 2 1275.37 46.40 2 24 2 1257.57 45.80 -2 24 -2 1342.47 48.80 2 24 4 3.70 5.40 4 24 0 1927.71 60.29 -4 24 0 1889.71 58.79 -4 24 0 1886.11 58.89 -4 24 2 177.28 14.30 4 24 -2 182.68 15.60 4 24 -2 190.48 14.30 -4 24 -2 197.58 16.10 4 24 2 207.78 15.30 4 24 4 506.15 24.90 4 24 4 513.95 27.10 6 24 0 2.00 3.90 -6 24 0 0.10 3.50 -6 24 0 2.00 2.90 -6 24 2 250.47 17.40 6 24 -2 258.17 17.40 -6 24 -2 271.37 19.30 6 24 2 301.77 18.30 6 24 4 27.90 8.10 6 24 4 42.50 10.10 -8 24 0 286.17 17.80 8 24 0 290.27 17.80 -8 24 0 279.47 16.10 -8 24 2 1.80 4.10 8 24 2 5.00 4.80 -8 24 -2 2.30 5.10 -8 -24 2 -0.30 4.10 -10 24 0 16.90 6.30 10 24 0 21.90 7.00 -10 24 2 516.35 26.60 -10 -24 2 554.74 29.50 10 24 2 544.35 26.70 -10 24 -2 588.34 30.80 12 24 0 447.06 24.20 -12 24 0 436.06 24.70 -12 24 2 14.30 6.30 12 24 2 20.10 6.70 -12 -24 2 15.10 7.40 -12 24 -2 21.40 8.20 14 24 0 1.70 4.80 -14 24 0 -0.10 4.10 -14 24 2 598.34 29.80 -14 -24 2 656.23 34.40 14 24 2 607.34 29.50 -16 24 0 637.94 33.10 1 25 -1 358.76 19.10 -1 25 1 348.07 19.50 1 25 -1 339.47 19.60 -1 25 -1 334.27 19.50 -1 25 -1 351.86 18.70 1 25 1 370.06 20.10 1 25 -3 225.98 18.70 -1 25 3 175.48 17.60 1 25 3 206.48 16.40 -1 25 -3 200.28 17.60 3 25 -1 416.66 21.00 -3 25 1 357.16 20.10 3 25 -1 396.66 21.10 3 25 1 342.77 19.90 -3 25 -1 387.46 19.20 -3 25 -1 374.16 20.90 3 25 -3 135.09 16.50 -3 25 3 168.88 17.90 -3 25 -3 150.48 17.50 3 25 3 160.48 17.10 -5 25 1 286.97 17.80 5 25 -1 302.47 18.80 5 25 -1 305.37 18.50 -5 25 -1 282.27 18.70 5 25 1 309.37 18.60 -5 25 -1 305.07 23.00 5 25 -3 309.07 22.20 -5 25 3 242.98 18.90 5 25 3 293.17 19.50 -5 25 -3 333.17 22.90 7 25 -1 434.76 23.50 -7 25 1 481.25 23.70 -7 25 -1 451.65 25.00 -7 -25 1 504.45 25.20 7 25 1 500.45 24.60 -7 25 3 405.76 24.40 -7 25 -3 383.96 25.90 -7 -25 3 447.26 27.50 7 25 3 463.15 24.60 9 25 -1 456.65 24.70 -9 25 1 508.35 24.40 -9 25 -1 485.95 26.20 -9 -25 1 469.85 25.30 9 25 1 504.65 25.30 -9 25 3 444.46 26.00 9 25 3 426.26 24.30 -9 -25 3 471.35 30.30 11 25 -1 330.17 20.90 -11 25 1 310.17 18.90 -11 -25 1 355.36 21.90 11 25 1 317.97 19.90 -11 25 -1 301.27 21.10 11 25 3 392.76 25.10 -13 25 -1 165.08 18.50 13 25 1 183.98 17.70 -13 -25 1 189.88 20.00 -15 -25 1 209.98 22.00 0 26 0 1.80 3.70 0 26 2 649.14 30.20 0 26 -2 690.93 32.40 0 26 -2 707.03 29.00 -2 26 0 698.83 29.00 2 26 0 646.84 28.80 2 26 -2 29.60 8.20 -2 26 2 30.00 7.60 2 26 -2 37.40 7.90 2 26 2 33.30 8.20 -2 26 -2 44.00 9.10 -4 26 0 51.99 8.70 4 26 0 60.29 9.70 -4 26 2 550.14 26.70 4 26 -2 513.35 25.30 4 26 -2 503.15 27.00 -4 26 -2 461.45 26.60 4 26 2 526.75 26.00 6 26 0 991.00 38.80 -6 26 0 990.50 38.50 -6 26 0 1027.10 37.50 6 26 -2 20.30 6.70 -6 26 2 8.40 5.40 6 26 2 11.70 5.60 -6 26 -2 14.10 6.80 8 26 0 3.00 4.50 -8 26 0 -0.50 3.40 -8 26 2 498.85 26.10 -8 26 -2 538.35 29.30 -8 -26 2 481.15 27.40 8 26 2 471.35 25.40 -10 26 0 212.58 16.70 10 26 0 281.17 18.70 -10 26 2 -0.60 4.20 -10 -26 2 -3.60 5.00 -10 26 -2 4.40 5.40 10 26 2 -1.70 4.10 -12 26 0 9.30 6.00 12 26 0 4.60 4.90 -12 26 2 605.14 29.90 -12 -26 2 635.04 33.40 12 26 2 615.74 30.80 -14 26 0 421.16 25.80 1 27 -1 488.85 24.20 -1 27 1 507.85 25.40 1 27 -1 542.65 26.10 1 27 1 484.95 24.90 -1 27 -1 495.55 25.30 -1 27 -1 549.05 24.90 1 27 -3 84.89 13.60 -1 27 3 89.39 13.30 -1 27 -3 113.19 16.20 1 27 3 80.59 12.60 -3 27 1 397.56 21.70 3 27 -1 399.06 21.60 3 27 -1 379.06 21.80 -3 27 -1 396.96 22.40 3 27 1 395.96 21.90 -3 27 -1 401.46 20.60 3 27 -3 304.47 22.70 -3 27 3 262.97 19.60 -3 27 -3 269.07 21.30 3 27 3 296.97 20.20 5 27 -1 242.08 17.00 -5 27 1 212.18 15.70 -5 27 -1 246.48 17.60 5 27 1 206.38 16.00 5 27 -3 264.47 21.90 -5 27 -3 294.67 29.40 5 27 3 255.97 19.30 -7 27 1 184.48 14.60 7 27 -1 193.78 15.50 -7 -27 1 171.28 17.70 7 27 1 204.08 15.90 -7 27 -1 193.58 16.30 -9 27 1 202.98 15.70 9 27 -1 196.18 16.30 9 27 1 205.88 16.50 -9 27 -1 213.08 17.80 -9 -27 1 208.18 16.80 11 27 -1 157.48 16.80 -11 27 -1 170.98 19.00 11 27 1 209.18 16.60 -13 27 -1 103.79 15.40 0 28 0 613.24 28.20 0 28 -2 4.10 4.20 0 28 -2 -4.70 3.80 0 28 2 1.00 4.60 -2 28 0 20.20 6.30 2 28 0 21.90 6.80 2 28 -2 463.85 24.30 -2 28 2 438.86 24.70 2 28 -2 462.15 26.40 -2 28 -2 487.05 27.00 2 28 2 499.25 26.00 -4 28 0 516.65 24.80 4 28 0 482.05 25.30 -4 28 2 6.70 5.60 4 28 -2 11.70 6.60 4 28 -2 16.10 6.30 -4 28 -2 13.90 6.90 4 28 2 2.20 4.90 6 28 0 9.40 5.30 -6 28 0 17.30 6.00 -6 28 2 468.25 25.70 6 28 -2 476.15 25.80 -6 -28 2 483.85 27.70 6 28 2 462.75 25.60 -6 28 -2 461.35 27.50 8 28 0 580.74 28.70 -8 28 2 13.70 6.70 -8 -28 2 24.60 8.40 8 28 2 24.60 7.80 -8 28 -2 15.60 7.40 10 28 0 4.10 5.40 -10 28 2 317.17 21.20 -10 -28 2 271.57 21.60 1 29 -1 357.36 20.70 1 29 -1 342.47 20.90 -1 29 1 322.57 20.40 1 29 1 336.17 20.80 -1 29 -1 354.06 21.40 -1 29 -1 380.96 20.90 3 29 -1 138.39 15.40 3 29 -1 181.68 14.80 -3 29 1 167.88 16.60 -3 29 -1 144.69 15.80 -3 29 -1 167.28 13.70 3 29 1 169.38 16.80 5 29 -1 293.37 19.80 -5 29 1 306.97 19.40 -5 29 -1 288.67 20.00 5 29 1 292.37 19.70 -7 29 1 65.09 10.60 7 29 -1 101.19 13.70 7 29 1 89.99 12.90 -7 29 -1 110.39 15.00 -9 29 1 172.38 17.40 9 29 -1 145.89 20.30 -9 29 -1 166.38 18.90 -11 29 -1 245.58 20.60 0 30 0 6.20 5.00 0 30 2 547.55 30.10 0 30 -2 499.95 28.50 -2 30 0 435.16 23.40 2 30 0 411.26 23.40 2 30 -2 4.10 5.50 -2 30 2 18.00 7.00 2 30 -2 6.60 6.10 -2 30 -2 10.70 6.30 4 30 0 80.09 12.30 -4 30 0 94.29 12.40 -4 30 2 471.95 28.90 4 30 -2 435.56 26.60 4 30 -2 486.75 26.10 -4 30 -2 430.26 26.80 6 30 0 536.35 27.70 -6 30 0 536.25 27.60 6 30 -2 14.10 7.40 -6 -30 2 23.20 8.30 -6 30 -2 14.10 7.40 -8 -30 2 160.68 25.30 1 31 -1 124.59 14.30 -1 31 1 159.28 17.00 1 31 1 146.19 16.20 -1 31 -1 133.59 14.70 -3 31 1 300.97 20.00 3 31 -1 287.87 19.70 3 31 1 275.87 19.80 -5 31 1 68.49 11.10 5 31 -1 144.69 16.70 -7 31 1 211.58 17.00 -7 31 -1 228.68 24.70 -9 31 -1 366.66 24.80 0 32 0 20.60 7.00 -2 32 0 144.89 16.40 2 32 0 113.19 14.90 2 32 -2 290.47 37.60 2 32 -2 195.88 21.60 -4 32 0 502.15 26.50 1 33 -1 255.57 18.80 -1 33 -1 217.08 17.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 61393 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 Sn01 Sn 0.500000 0.500000 0.86312(14) 0.01780(9) Uani 1 2 d S T P . . O002 O 0.42288(10) 0.47854(7) 0.5728(4) 0.0150(4) Uani 1 1 d . . . . . O003 O 0.44850(11) 0.57527(7) 0.7188(4) 0.0214(5) Uani 1 1 d . . . . . O004 O 0.30372(11) 0.54729(7) 0.1365(4) 0.0192(5) Uani 1 1 d . . . . . C005 C 0.38735(15) 0.51601(11) 0.4545(6) 0.0142(6) Uani 1 1 d . . . . . C006 C 0.40244(15) 0.56763(10) 0.5382(6) 0.0164(6) Uani 1 1 d . . . . . C007 C 0.33898(17) 0.50777(10) 0.2564(6) 0.0158(6) Uani 1 1 d . . . . . C008 C 0.36346(16) 0.60688(10) 0.4079(6) 0.0219(7) Uani 1 1 d . . . . . H008 H 0.370772 0.641299 0.457193 0.026 Uiso 1 1 calc R U . . . C009 C 0.31664(17) 0.59519(11) 0.2164(7) 0.0227(7) Uani 1 1 d . . . . . H009 H 0.291248 0.621978 0.132699 0.027 Uiso 1 1 calc R U . . . C00A C 0.31798(16) 0.45796(11) 0.1427(7) 0.0201(7) Uani 1 1 d . . . . . H00A H 0.322269 0.458990 -0.053563 0.030 Uiso 1 1 calc R U . . . H00B H 0.268871 0.450599 0.192052 0.030 Uiso 1 1 calc R U . . . H00C H 0.348945 0.431404 0.214493 0.030 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn01 0.01201(13) 0.02869(14) 0.01271(13) 0.000 0.000 -0.00195(15) O002 0.0151(10) 0.0140(9) 0.0158(11) 0.0026(9) -0.0026(8) -0.0008(8) O003 0.0170(12) 0.0219(11) 0.0252(12) -0.0082(9) 0.0004(10) -0.0033(8) O004 0.0170(11) 0.0222(10) 0.0183(12) 0.0022(9) -0.0018(10) 0.0049(8) C005 0.0115(15) 0.0162(13) 0.0148(14) 0.0003(11) 0.0040(12) 0.0004(12) C006 0.0115(15) 0.0185(14) 0.0192(16) -0.0011(12) 0.0070(12) -0.0006(11) C007 0.0118(16) 0.0199(14) 0.0157(14) 0.0000(11) 0.0042(12) 0.0025(11) C008 0.0213(17) 0.0143(13) 0.030(2) -0.0031(13) 0.0076(14) 0.0011(12) C009 0.0214(17) 0.0188(14) 0.0281(17) 0.0051(14) 0.0063(14) 0.0081(12) C00A 0.0174(16) 0.0231(14) 0.0197(18) -0.0030(13) -0.0015(13) -0.0039(12) 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' Sn Sn -0.6537 1.4246 '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 O002 Sn01 O002 94.57(11) 2_665 . ? O002 Sn01 O003 74.35(7) 2_665 2_665 ? O002 Sn01 O003 81.41(7) . 2_665 ? O002 Sn01 O003 81.41(7) 2_665 . ? O002 Sn01 O003 74.36(7) . . ? O003 Sn01 O003 144.02(11) 2_665 . ? C005 O002 Sn01 116.62(18) . . ? C006 O003 Sn01 111.80(17) . . ? C009 O004 C007 119.7(3) . . ? O002 C005 C007 122.7(3) . . ? O002 C005 C006 118.0(3) . . ? C007 C005 C006 119.3(3) . . ? O003 C006 C008 124.2(3) . . ? O003 C006 C005 119.2(3) . . ? C008 C006 C005 116.6(3) . . ? C005 C007 O004 121.3(3) . . ? C005 C007 C00A 126.6(3) . . ? O004 C007 C00A 112.1(3) . . ? C009 C008 C006 119.9(3) . . ? C009 C008 H008 120.0 . . ? C006 C008 H008 120.0 . . ? C008 C009 O004 123.2(3) . . ? C008 C009 H009 118.4 . . ? O004 C009 H009 118.4 . . ? C007 C00A H00A 109.5 . . ? C007 C00A H00B 109.5 . . ? H00A C00A H00B 109.5 . . ? C007 C00A H00C 109.5 . . ? H00A C00A H00C 109.5 . . ? H00B C00A H00C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn01 O002 2.129(2) 2_665 ? Sn01 O002 2.129(2) . ? Sn01 O003 2.324(2) 2_665 ? Sn01 O003 2.324(2) . ? O002 C005 1.332(4) . ? O003 C006 1.268(3) . ? O004 C009 1.346(4) . ? O004 C007 1.373(4) . ? C005 C007 1.362(4) . ? C005 C006 1.451(4) . ? C006 C008 1.426(4) . ? C007 C00A 1.484(4) . ? C008 C009 1.336(4) . ? C008 H008 0.9500 . ? C009 H009 0.9500 . ? C00A H00A 0.9800 . ? C00A H00B 0.9800 . ? C00A H00C 0.9800 . ?