#------------------------------------------------------------------------------ #$Date: 2024-10-30 01:05:38 +0200 (Wed, 30 Oct 2024) $ #$Revision: 295664 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572970.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_1572970 loop_ _publ_author_name 'Dey Sarkar, Utsav' 'Rana, Mahima' 'Chakrapani, Harinath' _publ_section_title ; Phenacylselenoesters Allow Facile Selenium Transfer and Hydrogen Selenide Generation ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05788K _journal_year 2024 _chemical_formula_moiety 'C15 H12 O2 Se' _chemical_formula_sum 'C15 H12 O2 Se' _chemical_formula_weight 303.21 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2024-10-10 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-10-09 deposited with the CCDC. 2024-10-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.074(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.0359(7) _cell_length_b 12.4928(7) _cell_length_c 7.6471(4) _cell_measurement_reflns_used 9923 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 25.064 _cell_measurement_theta_min 2.267 _cell_volume 1235.89(12) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 150.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _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 0.0460 _diffrn_reflns_av_unetI/netI 0.0164 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 34104 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.069 _diffrn_reflns_theta_max 25.069 _diffrn_reflns_theta_min 2.266 _diffrn_source_current 0.0 _diffrn_source_power 0.0 _diffrn_source_voltage 0.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.028 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.5549 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1461 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.7446. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.630 _exptl_crystal_description plate _exptl_crystal_F_000 608 _exptl_crystal_size_max 0.341 _exptl_crystal_size_mid 0.215 _exptl_crystal_size_min 0.128 _refine_diff_density_max 0.281 _refine_diff_density_min -0.270 _refine_diff_density_rms 0.051 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 2192 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0214 _refine_ls_R_factor_gt 0.0184 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+0.9889P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.0459 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2032 _reflns_number_total 2192 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05788k2.cif _cod_data_source_block 1b _cod_database_code 1572970 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1.a Secondary CH2 refined with riding coordinates: C8(H8A,H8B) 1.b Aromatic/amide H refined with riding coordinates: C3(H3), C6(H6), C5(H5), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15) ; _shelx_res_file ; try_a.res created by SHELXL-2014/7 TITL TRY_a.res in P2(1)/c REM Old TITL TRY in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.084, Rweak 0.003, Alpha 0.044, Orientation as input REM Formula found by SHELXT: C15 O2 Se CELL 0.71073 13.0359 12.4928 7.6471 90 97.074 90 ZERR 4 0.0007 0.0007 0.0004 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O Se UNIT 60 48 8 4 L.S. 10 PLAN 5 TEMP -123 CONF BOND $H LIST 4 MORE -1 fmap 2 acta OMIT 1 0 2 REM REM REM WGHT 0.016400 0.988900 FVAR 0.68198 SE1 4 0.371042 0.703624 0.377832 11.00000 0.01821 0.01162 = 0.02711 0.00050 0.00953 -0.00030 O1 3 0.397984 0.486339 0.343286 11.00000 0.01955 0.01292 = 0.01859 0.00014 0.00430 -0.00245 C1 1 0.437528 0.571498 0.319000 11.00000 0.01503 0.01405 = 0.01025 -0.00048 -0.00082 0.00075 O2 3 0.169499 0.618697 0.159117 11.00000 0.01974 0.02857 = 0.01753 0.00789 0.00230 0.00590 C2 1 0.535380 0.584897 0.239814 11.00000 0.01369 0.01608 = 0.00914 0.00167 -0.00143 0.00021 C3 1 0.581898 0.493356 0.180882 11.00000 0.01830 0.01594 = 0.01300 0.00060 -0.00039 -0.00054 AFIX 43 H3 2 0.552959 0.424911 0.197904 11.00000 -1.20000 AFIX 0 C6 1 0.667520 0.693042 0.132749 11.00000 0.01766 0.02040 = 0.02130 0.00676 0.00098 -0.00342 AFIX 43 H6 2 0.697231 0.761255 0.116885 11.00000 -1.20000 AFIX 0 C5 1 0.712648 0.601785 0.072839 11.00000 0.01511 0.03054 = 0.01513 0.00367 0.00220 0.00017 AFIX 43 H5 2 0.772756 0.607630 0.014733 11.00000 -1.20000 AFIX 0 C4 1 0.670094 0.501827 0.097661 11.00000 0.01822 0.02177 = 0.01561 -0.00117 0.00168 0.00419 AFIX 43 H4 2 0.701471 0.439292 0.057572 11.00000 -1.20000 AFIX 0 C7 1 0.578917 0.684898 0.215948 11.00000 0.01699 0.01554 = 0.01571 0.00165 -0.00016 0.00112 AFIX 43 H7 2 0.547994 0.747546 0.256593 11.00000 -1.20000 AFIX 0 C8 1 0.251714 0.633675 0.456440 11.00000 0.01140 0.01362 = 0.01399 0.00184 0.00433 -0.00069 AFIX 23 H8A 2 0.275843 0.579138 0.546097 11.00000 -1.20000 H8B 2 0.210808 0.687405 0.513170 11.00000 -1.20000 AFIX 0 C9 1 0.182199 0.579872 0.306520 11.00000 0.01224 0.01738 = 0.01661 0.00158 0.00430 0.00757 C10 1 0.123362 0.482889 0.349673 11.00000 0.01358 0.01769 = 0.01257 -0.00393 0.00406 0.00346 C11 1 0.160383 0.411863 0.483475 11.00000 0.01335 0.01653 = 0.01671 -0.00283 0.00055 0.00233 AFIX 43 H11 2 0.224895 0.425156 0.552256 11.00000 -1.20000 AFIX 0 C12 1 0.103544 0.322069 0.516519 11.00000 0.01990 0.01659 = 0.02029 -0.00118 0.00547 0.00301 AFIX 43 H12 2 0.129322 0.273854 0.607529 11.00000 -1.20000 AFIX 0 C13 1 0.009072 0.302290 0.417147 11.00000 0.01899 0.01923 = 0.02790 -0.00822 0.00908 -0.00367 AFIX 43 H13 2 -0.029631 0.240458 0.439720 11.00000 -1.20000 AFIX 0 C14 1 -0.028822 0.373004 0.284652 11.00000 0.01337 0.03322 = 0.02271 -0.01101 0.00126 -0.00087 AFIX 43 H14 2 -0.093810 0.359836 0.217309 11.00000 -1.20000 AFIX 0 C15 1 0.027834 0.462601 0.250461 11.00000 0.01657 0.02619 = 0.01430 -0.00248 0.00142 0.00524 AFIX 43 H15 2 0.001768 0.510550 0.159241 11.00000 -1.20000 AFIX 0 HKLF 4 REM TRY_a.res in P2(1)/c REM R1 = 0.0184 for 2032 Fo > 4sig(Fo) and 0.0214 for all 2192 data REM 163 parameters refined using 0 restraints END WGHT 0.0164 0.9888 REM Highest difference peak 0.281, deepest hole -0.270, 1-sigma level 0.051 Q1 1 0.2232 0.6096 0.3864 11.00000 0.05 0.28 Q2 1 0.2462 0.6218 0.5185 11.00000 0.05 0.26 Q3 1 0.5641 0.5431 0.2247 11.00000 0.05 0.25 Q4 1 0.4964 0.5825 0.2838 11.00000 0.05 0.25 Q5 1 0.5433 0.6304 0.1910 11.00000 0.05 0.24 ; _shelx_res_checksum 81907 _shelx_hkl_file ; 0 0 -1 0.10 1.20 0 0 1 -0.20 1.10 0 0 1 0.00 1.10 0 0 1 0.10 1.30 0 0 1 0.30 0.50 0 0 -1 0.40 0.50 0 0 1 0.40 0.50 0 0 -2 1113.39 50.39 0 0 2 1056.39 48.60 0 0 -2 1079.89 48.60 0 0 2 1024.00 50.19 0 0 2 1037.40 48.60 0 0 2 1038.60 49.99 0 0 2 1062.99 48.60 0 0 2 1033.00 48.60 0 0 -2 1051.59 48.50 0 0 2 1075.79 50.59 0 0 -3 -0.20 1.40 0 0 3 3.20 3.30 0 0 3 -0.40 1.40 0 0 3 1.10 1.90 0 0 3 -2.10 1.60 0 0 3 2.30 1.90 0 0 -3 0.60 3.50 0 0 -3 -0.30 1.20 0 0 3 1.70 3.60 0 0 -4 3342.27 147.09 0 0 -4 3213.68 142.99 0 0 4 3356.66 147.89 0 0 4 3017.40 146.19 0 0 4 2948.30 143.19 0 0 4 3081.19 146.79 0 0 4 2976.30 143.79 0 0 4 3064.39 143.49 0 0 -4 3222.08 143.09 0 0 4 3075.89 143.49 0 0 5 2.50 3.10 0 0 5 0.10 6.70 0 0 5 -0.60 5.90 0 0 5 1.30 2.90 0 0 5 1.40 2.10 0 0 -5 4.10 2.20 0 0 5 -0.90 5.60 0 0 5 1.20 3.70 0 0 -5 0.30 1.80 0 0 -5 -1.40 6.50 0 0 6 50.79 10.20 0 0 6 48.40 7.60 0 0 6 52.39 6.20 0 0 6 59.39 5.40 0 0 6 57.29 12.80 0 0 7 -4.50 6.10 0 0 7 2.60 9.40 0 0 7 -1.30 3.00 0 0 7 -2.30 8.90 0 0 7 -0.90 3.40 0 0 7 3.10 5.40 0 0 8 534.85 30.00 0 0 8 502.25 28.50 0 0 8 558.54 38.50 0 0 8 494.25 25.50 0 0 8 537.55 25.70 0 0 9 -14.60 9.50 0 0 9 6.60 13.90 0 0 9 -2.80 16.70 0 1 -1 1430.06 67.19 0 1 -1 1545.15 67.69 0 1 1 1444.36 66.79 0 1 -1 1596.84 68.59 0 1 1 1401.26 66.79 0 1 1 1441.16 67.19 0 1 -1 1503.85 67.29 0 1 -1 1340.67 68.39 0 -1 1 1524.65 68.49 0 -1 1 1458.55 67.29 0 -1 1 1509.25 67.69 0 -1 1 1390.26 67.69 0 -1 1 1481.65 67.29 0 -1 -1 1425.36 66.69 0 -1 1 1471.45 67.19 0 1 -2 1532.35 68.59 0 1 2 1425.46 65.79 0 1 2 1486.55 67.49 0 1 -2 1463.95 66.79 0 1 -2 1458.15 66.59 0 1 -2 1603.44 67.59 0 1 -2 1395.96 66.49 0 1 2 1452.95 67.29 0 1 2 1303.07 65.79 0 1 -2 1429.86 66.49 0 -1 2 1455.45 67.99 0 -1 2 1467.45 68.59 0 -1 2 1404.46 68.19 0 -1 2 1406.16 66.59 0 -1 2 1427.36 67.09 0 -1 2 1429.36 66.69 0 -1 2 1394.46 66.59 0 1 -3 96.69 5.80 0 1 3 94.49 7.70 0 1 3 84.89 9.80 0 1 3 92.29 8.00 0 1 -3 92.19 6.00 0 1 -3 95.19 5.50 0 1 3 88.69 4.70 0 1 3 81.99 4.70 0 -1 3 86.49 7.10 0 -1 3 83.99 9.00 0 -1 3 86.69 5.80 0 -1 3 91.19 9.30 0 -1 3 82.79 6.10 0 -1 3 86.69 8.00 0 -1 3 98.59 6.20 0 1 4 95.19 5.30 0 1 4 91.39 9.90 0 1 -4 87.39 6.20 0 1 4 89.89 9.40 0 1 -4 92.79 6.70 0 1 4 90.19 13.00 0 1 4 96.19 5.10 0 1 4 92.99 5.50 0 1 4 90.89 5.40 0 -1 4 83.09 8.00 0 -1 4 94.19 9.50 0 -1 4 76.29 10.80 0 -1 4 83.69 11.00 0 -1 4 90.49 6.80 0 -1 4 101.49 7.20 0 -1 4 94.79 6.40 0 1 5 61.19 5.90 0 1 -5 70.19 5.50 0 1 -5 62.99 10.30 0 1 5 59.69 8.60 0 1 5 79.39 13.80 0 1 -5 52.79 5.80 0 1 5 65.19 4.70 0 1 5 54.09 8.60 0 1 5 59.49 4.30 0 1 5 55.09 5.80 0 -1 5 56.29 7.10 0 -1 5 66.39 10.30 0 -1 5 62.59 6.80 0 -1 5 53.39 11.70 0 -1 5 55.29 5.80 0 -1 5 49.20 8.70 0 1 6 1064.69 53.09 0 1 6 1202.88 53.39 0 1 6 1139.79 58.69 0 1 -6 1261.77 61.29 0 1 6 1122.09 54.69 0 1 6 1151.88 54.09 0 1 6 1279.37 62.89 0 1 -6 1132.79 53.79 0 1 6 1144.29 59.39 0 -1 6 1166.68 55.19 0 -1 6 1182.38 54.89 0 -1 6 1123.19 54.19 0 -1 6 1112.69 56.29 0 -1 6 1082.29 59.19 0 -1 6 1183.68 61.19 0 -1 6 1056.29 58.89 0 1 7 232.18 20.80 0 1 -7 198.28 11.20 0 1 7 198.28 14.50 0 1 7 205.78 10.10 0 1 7 237.88 23.50 0 1 -7 194.18 10.80 0 1 7 186.48 19.30 0 1 7 196.28 10.00 0 -1 7 197.78 12.20 0 -1 7 194.28 14.70 0 -1 7 188.08 21.90 0 -1 7 227.28 13.40 0 -1 7 166.48 17.30 0 -1 7 196.68 20.40 0 -1 7 194.98 16.00 0 1 8 15.30 10.10 0 1 8 14.10 11.40 0 1 8 4.90 7.20 0 1 8 19.60 12.50 0 1 8 9.40 12.00 0 -1 8 12.20 13.90 0 -1 8 10.00 8.50 0 -1 8 6.20 8.20 0 -1 8 15.70 5.00 0 -1 8 13.30 8.80 0 -1 8 11.80 11.70 0 1 9 -8.40 13.00 0 1 9 7.70 14.10 0 -1 9 25.60 17.10 0 -1 9 30.60 17.30 0 -1 9 -3.30 4.60 0 -1 9 -0.70 4.60 0 -1 9 31.80 11.10 0 2 0 65.69 4.40 0 2 0 65.79 4.80 0 2 0 60.99 5.60 0 2 0 62.89 4.20 0 2 0 70.59 4.20 0 -2 0 64.59 4.90 0 -2 0 64.29 4.30 0 -2 0 63.59 5.90 0 -2 0 67.89 4.30 0 2 -1 5156.48 227.58 0 2 1 4742.53 227.08 0 2 1 4979.50 227.38 0 2 -1 4971.00 227.68 0 2 -1 4880.61 227.58 0 2 -1 5153.68 228.38 0 2 -1 5421.46 229.58 0 2 1 4910.61 227.08 0 -2 1 4998.20 227.68 0 -2 1 4929.61 227.58 0 -2 1 4964.50 227.68 0 -2 -1 4858.31 227.08 0 -2 1 4909.91 229.48 0 -2 1 4726.23 227.88 0 -2 -1 4977.70 227.08 0 -2 1 5137.89 228.38 0 2 -2 1521.65 68.19 0 2 -2 1413.96 67.89 0 2 -2 1435.66 70.39 0 2 2 1443.16 67.79 0 2 -2 1527.35 68.79 0 2 -2 1543.45 70.49 0 2 2 1462.45 66.99 0 2 2 1430.36 66.99 0 -2 2 1469.15 68.09 0 -2 -2 1413.56 66.79 0 -2 -2 1502.35 66.89 0 -2 2 1469.95 69.09 0 -2 2 1422.46 68.79 0 -2 2 1464.35 67.99 0 -2 2 1434.36 67.99 0 2 3 1215.68 57.19 0 2 -3 1265.37 58.99 0 2 -3 1228.88 58.39 0 2 -3 1195.08 58.49 0 2 3 1239.08 57.19 0 2 -3 1395.26 62.09 0 2 3 1270.37 59.69 0 -2 3 1264.87 58.79 0 -2 3 1296.47 62.19 0 -2 3 1188.08 58.69 0 -2 3 1231.18 58.59 0 -2 3 1220.08 60.39 0 2 -4 1396.46 67.59 0 2 -4 1521.25 67.59 0 2 -4 1419.16 67.39 0 2 4 1399.46 73.49 0 2 4 1488.95 69.89 0 2 -4 1579.34 72.19 0 2 -4 1512.65 67.89 0 2 4 1464.95 69.29 0 -2 4 1394.76 69.09 0 -2 4 1405.36 70.49 0 -2 4 1498.95 68.19 0 -2 4 1396.96 68.19 0 -2 4 1356.86 71.79 0 -2 4 1436.66 67.89 0 2 5 387.46 23.10 0 2 -5 385.36 19.70 0 2 5 350.76 22.10 0 2 -5 404.86 20.10 0 2 5 382.96 18.20 0 2 5 379.26 27.50 0 2 -5 438.56 26.60 0 2 5 360.96 18.00 0 -2 5 364.46 22.30 0 -2 5 374.96 19.90 0 -2 5 383.56 20.70 0 -2 5 356.26 25.40 0 -2 5 381.56 24.20 0 -2 5 381.16 20.90 0 2 6 178.98 10.90 0 2 -6 161.68 19.70 0 2 6 166.58 15.60 0 2 -6 186.88 11.90 0 2 6 165.88 10.70 0 2 6 180.18 16.30 0 2 6 200.28 21.10 0 -2 6 179.98 19.30 0 -2 6 177.28 11.90 0 -2 6 177.98 12.80 0 -2 6 176.58 13.20 0 -2 6 173.48 17.70 0 -2 6 173.88 14.70 0 2 -7 28.50 5.30 0 2 7 25.20 9.80 0 2 7 33.60 12.90 0 2 7 24.40 5.60 0 2 7 28.00 5.10 0 2 7 31.30 10.30 0 2 -7 15.60 13.90 0 -2 7 14.80 6.20 0 -2 7 25.30 7.60 0 -2 7 13.00 11.90 0 -2 7 26.20 5.40 0 -2 7 26.90 8.40 0 -2 7 22.50 10.90 0 2 8 555.34 29.50 0 2 8 575.54 36.90 0 2 8 527.55 29.10 0 2 8 640.14 42.10 0 2 -8 559.24 27.80 0 2 8 547.35 36.30 0 -2 8 531.25 31.70 0 -2 8 542.35 37.50 0 -2 8 528.95 33.40 0 -2 8 569.54 40.90 0 -2 8 561.44 28.90 0 -2 8 575.14 29.90 0 3 0 -1.10 1.90 0 3 0 1.40 2.10 0 3 0 -0.10 2.60 0 3 0 -2.10 3.20 0 3 0 -0.60 1.80 0 -3 0 2.60 2.00 0 -3 0 4.50 2.60 0 -3 0 -1.70 1.80 0 -3 0 -3.60 3.20 0 -3 0 -0.10 1.30 0 -3 0 1.70 2.00 0 3 -1 3373.26 148.49 0 3 1 3210.78 147.99 0 3 -1 3596.44 151.28 0 3 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0 -4 4 1990.40 94.49 0 4 -5 776.82 43.20 0 4 -5 738.93 36.30 0 4 -5 739.43 35.80 0 4 5 743.03 37.70 0 4 -5 730.53 35.80 0 4 -5 691.03 35.90 0 4 -5 718.13 37.10 0 4 5 727.03 36.50 0 4 5 690.23 33.70 0 4 5 645.74 33.60 0 -4 5 690.93 42.70 0 -4 5 696.23 36.70 0 -4 5 699.03 39.60 0 -4 5 687.03 36.60 0 -4 5 680.43 38.20 0 -4 5 732.83 36.20 0 4 -6 -7.60 4.80 0 4 6 0.40 10.20 0 4 6 7.90 6.00 0 4 6 4.10 3.50 0 4 -6 -8.30 5.90 0 4 6 -2.90 6.10 0 4 -6 17.20 11.80 0 4 -6 -3.70 5.60 0 4 -6 4.20 5.40 0 4 6 0.60 3.40 0 -4 6 -5.50 7.10 0 -4 6 -2.00 7.50 0 -4 6 -3.70 4.90 0 -4 6 -0.90 6.20 0 -4 6 -5.80 9.70 0 -4 6 -0.20 7.90 0 4 7 477.75 24.70 0 4 7 463.75 29.70 0 4 7 503.45 30.50 0 4 7 489.85 25.10 0 4 7 494.15 39.30 0 4 -7 484.05 26.70 0 -4 7 507.75 39.10 0 -4 7 531.45 31.70 0 -4 7 485.45 28.60 0 -4 7 477.45 29.70 0 4 8 189.38 28.70 0 4 8 166.88 13.00 0 4 8 202.08 20.70 0 4 8 196.88 19.50 0 -4 8 169.68 24.10 0 -4 8 161.68 14.40 0 -4 8 143.39 17.10 0 -4 8 173.18 38.70 0 -4 8 133.49 20.60 0 -4 8 168.08 19.00 0 5 0 1.20 3.40 0 5 0 -2.40 3.00 0 5 0 1.50 5.40 0 5 0 -3.10 4.20 0 5 0 0.10 3.00 0 -5 0 -5.00 3.10 0 -5 0 1.50 3.30 0 -5 0 7.50 4.50 0 -5 0 -0.10 2.20 0 -5 0 2.00 5.50 0 -5 0 2.10 3.30 0 5 -1 3081.79 135.59 0 5 -1 2936.91 135.49 0 5 1 2973.60 141.19 0 5 1 3098.69 136.29 0 5 1 2848.11 134.89 0 5 1 2942.31 134.99 0 5 -1 2861.21 135.39 0 5 1 2921.41 134.69 0 5 -1 2857.31 141.09 0 -5 1 2747.63 135.19 0 -5 1 2886.11 136.59 0 -5 -1 2993.50 134.79 0 -5 -1 2925.61 135.69 0 -5 1 2781.22 139.49 0 -5 1 2995.80 136.99 0 -5 1 2838.22 135.39 0 5 2 180.88 10.60 0 5 -2 187.18 16.60 0 5 2 171.38 12.10 0 5 2 160.88 10.30 0 5 -2 164.18 12.10 0 5 -2 183.48 12.10 0 5 2 163.68 10.90 0 5 -2 178.78 13.90 0 -5 -2 173.28 10.50 0 -5 2 189.18 12.00 0 -5 2 176.18 13.10 0 -5 2 165.68 11.70 0 -5 -2 177.38 10.70 0 -5 -2 182.78 10.40 0 -5 2 154.28 15.30 0 -5 2 174.68 12.40 0 -5 -2 176.58 10.00 0 -5 2 183.58 12.50 0 5 3 1351.66 62.89 0 5 -3 1402.26 64.49 0 5 3 1352.66 62.29 0 5 -3 1335.17 64.49 0 5 -3 1185.78 71.19 0 5 -3 1325.07 64.39 0 5 -3 1403.86 69.19 0 5 3 1362.26 63.79 0 5 -3 1442.36 66.49 0 5 3 1316.97 62.59 0 5 3 1310.97 62.89 0 -5 3 1349.77 69.99 0 -5 -3 1431.96 62.49 0 -5 3 1335.67 64.69 0 -5 3 1346.67 64.79 0 -5 3 1300.87 64.09 0 -5 3 1258.87 65.39 0 -5 3 1324.77 66.29 0 -5 -3 1360.76 62.49 0 5 4 318.97 18.30 0 5 4 348.07 17.00 0 5 -4 335.87 20.00 0 5 4 354.86 18.40 0 5 -4 347.87 26.90 0 5 4 339.27 17.20 0 5 4 313.07 17.50 0 5 -4 370.06 26.40 0 5 -4 336.97 22.90 0 5 -4 335.57 19.30 0 5 -4 351.96 20.10 0 -5 4 315.87 21.80 0 -5 4 338.07 25.50 0 -5 -4 340.47 16.50 0 -5 4 343.17 20.60 0 -5 4 324.67 22.00 0 -5 4 351.56 20.60 0 -5 4 349.67 19.80 0 -5 -4 332.37 16.30 0 5 5 2043.20 93.29 0 5 5 1977.00 93.99 0 5 5 2002.50 95.69 0 5 5 2024.40 94.49 0 5 -5 1989.80 95.89 0 5 -5 2137.09 97.99 0 5 5 2090.79 97.59 0 5 -5 1923.81 96.09 0 5 -5 2142.29 102.89 0 5 -5 2105.39 96.49 0 5 5 2052.39 93.19 0 5 -5 2321.57 98.59 0 -5 5 1992.20 103.69 0 -5 5 1975.20 98.89 0 -5 5 1929.61 96.69 0 -5 5 1936.71 96.79 0 -5 5 2024.50 96.39 0 -5 5 1896.71 98.99 0 5 -6 -16.80 5.40 0 5 6 -0.90 4.60 0 5 -6 -1.70 14.10 0 5 -6 -4.40 9.00 0 5 6 3.90 12.40 0 5 6 3.20 6.10 0 5 6 3.40 3.70 0 5 -6 0.70 5.90 0 5 6 4.40 6.90 0 -5 6 -3.10 11.90 0 -5 6 -4.00 8.50 0 -5 6 20.20 8.10 0 -5 6 5.30 9.60 0 -5 6 -3.00 5.80 0 -5 6 4.90 7.20 0 5 7 664.43 33.00 0 5 7 715.63 49.80 0 5 7 639.34 37.70 0 5 7 617.74 32.00 0 5 -7 656.33 35.10 0 5 7 664.53 36.60 0 -5 7 648.14 37.40 0 -5 7 688.73 47.80 0 -5 7 651.53 42.00 0 -5 7 674.63 40.00 0 -5 7 675.13 37.00 0 -5 7 649.24 35.40 0 5 8 66.99 13.00 0 5 8 54.29 11.60 0 5 8 63.19 6.80 0 5 8 72.59 21.20 0 -5 8 64.49 12.40 0 -5 8 50.69 9.50 0 -5 8 73.79 16.40 0 -5 8 73.49 21.00 0 -5 8 66.89 16.40 0 6 0 614.24 29.80 0 6 0 570.34 29.80 0 6 0 620.44 34.40 0 6 0 576.74 29.80 0 6 0 589.74 31.60 0 -6 0 579.94 31.30 0 -6 0 516.65 34.20 0 -6 0 584.34 28.40 0 -6 0 595.54 29.80 0 -6 0 575.44 29.60 0 -6 0 567.14 29.70 0 6 -1 976.30 49.00 0 6 1 886.61 47.80 0 6 -1 924.51 46.40 0 6 -1 865.61 44.20 0 6 -1 917.41 44.50 0 6 1 915.11 43.90 0 6 1 914.61 44.00 0 6 -1 932.41 44.30 0 6 1 798.62 46.50 0 6 1 913.11 43.70 0 -6 1 860.51 49.20 0 -6 1 894.81 43.80 0 -6 -1 922.91 43.80 0 -6 1 919.01 44.20 0 -6 -1 900.61 44.90 0 -6 -1 800.82 41.50 0 -6 1 890.61 44.40 0 -6 1 901.81 46.00 0 -6 1 935.51 44.60 0 -6 -1 896.11 43.50 0 6 -2 2.50 4.40 0 6 2 -2.90 3.30 0 6 -2 -9.60 5.70 0 6 2 2.60 3.30 0 6 2 -2.30 3.20 0 6 2 -8.00 6.10 0 6 -2 -1.30 9.50 0 6 -2 3.60 7.90 0 6 -2 -1.60 4.40 0 6 2 13.30 5.50 0 6 -2 -1.80 4.60 0 -6 -2 -4.70 4.30 0 -6 -2 4.20 3.50 0 -6 -2 -2.00 3.10 0 -6 2 -6.00 4.40 0 -6 2 6.60 4.30 0 -6 2 -6.70 6.20 0 -6 2 -0.10 4.40 0 -6 2 3.10 5.70 0 -6 2 -2.80 4.00 0 -6 -2 -1.00 3.30 0 6 3 654.03 31.90 0 6 -3 656.23 33.80 0 6 -3 694.43 39.30 0 6 3 658.23 32.20 0 6 -3 564.54 42.80 0 6 -3 679.03 36.20 0 6 -3 668.43 34.10 0 6 3 643.94 33.60 0 6 -3 668.03 33.80 0 6 3 646.64 32.30 0 -6 3 614.44 35.60 0 -6 3 630.84 40.00 0 -6 -3 690.83 31.80 0 -6 3 639.84 34.90 0 -6 3 615.54 33.80 0 -6 3 655.33 34.30 0 -6 3 647.04 33.60 0 -6 -3 652.13 31.80 0 6 -4 608.14 33.00 0 6 -4 656.53 35.40 0 6 4 604.14 30.10 0 6 -4 643.24 32.70 0 6 -4 613.24 32.90 0 6 4 617.24 30.40 0 6 4 627.24 30.80 0 6 4 671.33 33.10 0 6 -4 642.34 39.30 0 -6 4 567.64 39.00 0 -6 4 602.24 33.60 0 -6 4 583.04 32.40 0 -6 4 589.24 34.60 0 -6 4 636.24 35.70 0 -6 -4 590.74 29.50 0 -6 -4 632.54 29.60 0 -6 4 612.14 33.40 0 6 -5 673.23 35.40 0 6 -5 646.34 41.10 0 6 -5 731.83 44.60 0 6 -5 653.13 36.20 0 6 5 638.44 34.10 0 6 5 693.33 34.20 0 6 -5 665.63 39.00 0 6 5 716.33 32.30 0 6 5 688.03 32.60 0 6 -5 669.73 36.10 0 -6 5 696.33 36.10 0 -6 5 666.83 38.80 0 -6 5 637.44 36.60 0 -6 5 669.83 39.20 0 -6 5 682.03 44.10 0 -6 5 717.73 36.90 0 6 6 34.00 7.00 0 6 -6 33.70 7.70 0 6 6 39.40 7.10 0 6 6 24.50 8.30 0 6 -6 34.00 6.60 0 6 -6 27.70 11.50 0 -6 6 25.70 7.80 0 -6 6 13.60 10.60 0 -6 6 31.00 15.00 0 -6 6 22.40 11.80 0 -6 6 10.10 10.10 0 -6 6 31.30 8.90 0 6 7 575.94 48.60 0 6 7 661.53 35.50 0 6 -7 624.44 33.60 0 6 7 577.14 31.30 0 6 7 608.14 33.30 0 6 -7 592.84 32.90 0 6 -7 698.43 41.20 0 -6 7 534.75 33.30 0 -6 7 595.74 38.90 0 -6 7 600.04 38.80 0 -6 7 542.95 34.90 0 6 8 44.60 11.10 0 6 8 33.90 20.50 0 6 8 47.20 10.10 0 -6 8 4.00 13.60 0 -6 8 18.00 24.70 0 -6 8 50.89 21.00 0 -6 8 27.40 9.30 0 7 0 -2.20 4.70 0 7 0 -0.50 4.30 0 7 0 2.60 6.00 0 7 0 -4.60 4.50 0 7 0 4.30 8.10 0 -7 0 -5.60 4.30 0 -7 0 7.90 5.80 0 -7 0 1.70 4.50 0 -7 0 0.40 3.00 0 -7 0 -3.90 7.00 0 -7 0 -0.40 4.40 0 7 -1 1971.90 94.19 0 7 -1 2167.68 96.89 0 7 -1 2060.99 93.99 0 7 1 1920.01 93.69 0 7 1 1999.70 93.39 0 7 1 1999.40 98.29 0 7 1 2090.39 95.69 0 7 1 1984.40 93.59 0 7 -1 2093.69 99.19 0 7 -1 1902.01 93.99 0 -7 1 1984.00 94.19 0 -7 -1 2063.19 93.49 0 -7 -1 1990.90 93.49 0 -7 1 1982.70 94.19 0 -7 1 1989.80 93.29 0 -7 1 1799.62 99.39 0 -7 1 1941.31 93.69 0 -7 -1 2076.19 94.99 0 -7 -1 1953.20 93.19 0 -7 1 2030.90 96.09 0 -7 -1 1689.93 90.99 0 7 -2 262.97 31.60 0 7 2 342.67 19.50 0 7 -2 370.16 21.10 0 7 2 345.27 19.30 0 7 2 304.57 24.10 0 7 2 353.06 21.60 0 7 -2 357.66 23.30 0 7 -2 342.07 20.80 0 7 -2 345.07 20.50 0 7 -2 333.17 25.50 0 7 2 348.67 19.20 0 -7 -2 363.56 19.10 0 -7 -2 345.17 19.70 0 -7 2 326.37 20.40 0 -7 2 369.26 22.90 0 -7 2 350.96 20.40 0 -7 -2 344.07 19.20 0 -7 2 345.57 20.30 0 -7 2 331.57 26.50 0 7 -3 1155.18 54.49 0 7 -3 1113.39 59.99 0 7 3 1104.09 52.19 0 7 3 1091.19 52.59 0 7 -3 1125.09 54.19 0 7 -3 1083.89 54.19 0 7 -3 1126.19 56.89 0 7 3 1092.99 54.29 0 7 3 966.90 57.29 0 7 3 1145.99 52.59 0 7 -3 942.21 64.99 0 -7 -3 1142.19 52.09 0 -7 3 1064.89 61.19 0 -7 -3 1101.39 52.09 0 -7 -3 1090.69 50.39 0 -7 3 1083.19 56.49 0 -7 3 1115.19 54.49 0 -7 -3 1092.29 50.39 0 -7 3 1069.19 54.49 0 -7 3 1033.40 53.49 0 -7 3 1035.70 54.59 0 7 4 53.19 6.10 0 7 4 58.59 5.20 0 7 -4 71.89 15.60 0 7 -4 55.99 8.70 0 7 4 50.89 10.70 0 7 -4 48.20 10.90 0 7 4 51.29 6.20 0 7 -4 66.69 9.90 0 7 -4 57.19 18.10 0 7 -4 38.00 11.00 0 7 4 49.99 12.10 0 -7 4 49.90 9.70 0 -7 4 56.69 11.40 0 -7 4 74.19 9.30 0 -7 -4 61.09 6.90 0 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2 4 91.29 14.20 14 2 -4 50.69 19.10 -14 2 4 106.89 22.50 -14 2 4 111.49 22.30 -14 2 4 88.09 35.90 -14 -2 4 38.40 34.10 14 -2 -4 76.79 15.50 -14 -2 4 58.39 20.80 -14 -2 4 65.99 13.80 -14 -2 4 115.09 23.40 -14 2 3 149.99 39.80 14 2 -3 154.58 19.70 -14 2 3 121.79 15.20 -14 2 3 112.79 21.50 14 2 -3 160.38 21.00 -14 -2 3 122.69 21.70 -14 -2 3 141.89 23.70 14 -2 -3 222.18 24.40 -14 -2 3 119.29 38.80 14 -2 -3 151.88 18.80 -14 -2 3 136.39 16.70 -14 -2 3 142.89 17.00 14 2 -2 1433.76 70.59 -14 2 2 1372.26 68.29 -14 2 2 1363.96 67.09 -14 2 2 1358.66 74.89 -14 2 2 1202.58 95.29 14 -2 -2 1452.45 71.59 -14 -2 2 1176.58 67.19 -14 -2 2 1242.88 77.29 -14 -2 2 1086.99 100.29 -14 -2 2 1295.77 77.09 -14 -2 2 1279.97 76.29 14 -2 -2 1408.96 68.79 -14 2 1 73.19 18.20 -14 2 1 67.09 14.00 14 2 -1 90.69 16.30 -14 2 1 63.89 28.30 -14 2 1 79.09 15.00 14 2 -1 70.89 15.30 -14 -2 1 57.49 14.10 -14 -2 1 51.89 31.10 -14 -2 1 75.69 16.50 14 -2 -1 82.69 14.40 -14 -2 1 50.39 19.70 14 -2 -1 70.59 16.90 14 -2 -1 49.99 20.80 -14 -2 1 69.29 13.60 -14 2 0 250.07 22.00 14 2 0 212.58 23.80 -14 2 0 212.38 31.10 -14 2 0 249.58 48.10 -14 2 0 220.28 26.60 14 2 0 192.38 27.70 14 2 0 203.88 24.20 14 -2 0 212.98 23.80 -14 -2 0 204.98 26.80 -14 -2 0 260.27 25.80 14 -2 0 294.47 28.10 -14 -2 0 233.68 21.50 14 -2 0 205.78 29.50 -14 -2 0 173.18 44.80 14 2 1 12.90 15.80 -14 2 -1 22.50 16.20 -14 2 -1 9.10 25.90 14 2 1 -8.20 18.10 14 2 1 -26.70 13.40 -14 2 -1 8.80 10.30 -14 -2 -1 15.60 19.50 -14 -2 -1 15.60 11.30 -14 -2 -1 21.10 11.90 14 -2 1 -8.10 14.00 14 -2 1 -5.00 17.50 14 -2 1 26.80 13.20 -14 -2 -1 -27.70 29.40 -14 2 -2 372.86 65.99 -14 2 -2 381.26 39.00 -14 2 -2 373.16 28.00 14 2 2 407.26 32.20 14 2 2 312.27 39.10 14 2 2 409.36 32.00 -14 -2 -2 325.87 27.60 -14 -2 -2 260.57 60.79 14 -2 2 395.26 33.80 -14 -2 -2 373.06 27.50 -14 -2 -2 382.26 35.70 14 -2 2 397.76 36.70 14 -2 2 415.96 38.60 14 -2 2 332.17 35.90 14 3 -4 47.30 17.50 -14 3 4 39.70 20.00 -14 3 4 11.00 27.00 14 3 -4 22.20 15.00 -14 3 4 21.10 10.40 -14 -3 4 37.00 19.10 -14 -3 4 28.60 19.90 14 -3 -4 45.40 14.70 -14 -3 4 53.89 14.00 -14 -3 4 48.80 36.00 -14 3 3 1144.79 60.89 14 3 -3 1200.38 64.99 -14 3 3 1063.79 87.59 -14 3 3 1165.38 68.59 14 3 -3 1268.27 65.59 -14 -3 3 1203.08 62.89 -14 -3 3 1135.09 70.99 -14 -3 3 1058.49 69.29 -14 -3 3 1205.78 69.79 -14 -3 3 992.70 99.59 14 -3 -3 1285.47 63.49 14 -3 -3 1255.37 64.19 -14 3 2 84.49 32.10 -14 3 2 115.69 15.60 14 3 -2 105.49 16.90 -14 3 2 93.69 19.80 -14 3 2 111.99 14.00 14 3 -2 138.69 20.00 -14 -3 2 95.99 19.90 14 -3 -2 127.39 16.70 14 -3 -2 127.59 19.20 -14 -3 2 110.99 22.80 -14 -3 2 87.59 39.70 -14 -3 2 97.19 23.70 -14 -3 2 114.69 15.80 -14 3 1 206.28 20.80 -14 3 1 202.98 20.90 14 3 -1 187.38 22.80 -14 3 1 200.78 25.70 -14 3 1 162.88 38.00 14 3 -1 248.18 25.80 14 -3 -1 227.68 24.30 -14 -3 1 255.77 29.90 -14 -3 1 179.08 26.10 14 -3 -1 201.68 27.90 -14 -3 1 183.48 21.40 -14 -3 1 163.68 42.70 14 -3 -1 219.38 22.40 14 3 0 314.27 30.70 -14 3 0 259.37 48.90 14 3 0 294.47 27.90 -14 3 0 281.57 30.60 -14 3 0 267.77 30.80 -14 3 0 337.77 24.10 -14 -3 0 246.38 54.29 14 -3 0 354.86 31.10 -14 -3 0 310.17 26.80 -14 -3 0 297.77 32.80 -14 -3 0 290.07 28.40 14 -3 0 311.27 25.30 14 -3 0 310.67 33.80 -14 3 -1 279.97 32.50 14 3 1 314.87 27.80 14 3 1 298.17 35.10 14 3 1 344.47 32.30 -14 3 -1 298.27 50.09 -14 3 -1 300.77 25.50 14 3 1 334.07 29.30 -14 -3 -1 284.67 27.20 -14 -3 -1 351.76 27.00 -14 -3 -1 220.98 49.40 -14 -3 -1 319.77 36.30 14 -3 1 325.57 26.40 14 -3 1 304.57 35.50 14 -3 1 321.57 28.90 14 3 2 -4.70 14.20 -14 3 -2 2.10 32.50 -14 3 -2 37.70 20.40 14 3 2 -20.10 19.50 -14 3 -2 -13.10 10.60 14 3 2 -17.30 14.30 14 -3 2 -6.10 11.60 14 -3 2 -0.10 15.00 -14 -3 -2 8.60 11.10 -14 -3 -2 21.10 18.40 -14 -3 -2 -18.30 12.00 -14 -3 -2 7.00 35.20 14 -3 2 -6.10 18.70 14 4 -4 -16.70 16.70 14 4 -4 -7.50 14.90 -14 4 4 6.50 24.60 -14 4 4 34.80 21.80 -14 4 4 0.30 9.10 -14 -4 4 -0.20 33.30 -14 -4 4 -16.00 17.60 -14 -4 4 -30.50 10.80 14 -4 -4 23.60 13.30 -14 -4 4 45.10 19.10 14 4 -3 175.88 21.60 -14 4 3 176.88 18.50 -14 4 3 146.79 36.50 -14 4 3 150.48 24.60 14 4 -3 149.99 21.40 -14 -4 3 162.98 47.00 14 -4 -3 189.48 21.20 14 -4 -3 133.39 19.70 -14 -4 3 178.48 26.80 -14 -4 3 159.08 26.70 -14 -4 3 139.09 18.80 -14 4 2 69.89 19.70 14 4 -2 74.39 17.00 14 4 -2 101.29 18.20 -14 4 2 101.59 33.60 -14 4 2 90.59 16.50 -14 -4 2 95.69 41.30 14 -4 -2 64.09 16.70 -14 -4 2 98.99 24.10 14 -4 -2 44.30 13.20 -14 -4 2 79.19 15.20 -14 -4 2 87.59 15.60 -14 -4 2 67.19 20.70 -14 4 1 420.06 55.09 -14 4 1 461.55 30.00 -14 4 1 387.66 31.20 -14 4 1 455.95 37.30 14 4 -1 391.06 35.70 14 4 -1 509.15 35.40 -14 -4 1 479.45 37.00 -14 -4 1 436.76 32.20 14 -4 -1 441.86 31.50 -14 -4 1 411.86 38.40 14 -4 -1 420.06 38.90 -14 -4 1 409.96 69.29 14 -4 -1 490.15 33.60 -14 4 0 22.50 24.40 14 4 0 63.69 18.40 14 4 0 35.60 15.10 -14 4 0 45.10 17.60 -14 4 0 46.00 17.50 14 -4 0 71.49 16.50 -14 -4 0 76.49 37.20 14 -4 0 55.59 19.80 -14 -4 0 61.99 15.60 14 -4 0 41.90 13.70 -14 -4 0 7.90 18.20 -14 -4 0 42.60 13.70 -14 4 -1 34.20 19.80 -14 4 -1 54.59 28.80 14 4 1 54.69 16.80 14 4 1 61.79 16.80 14 4 1 75.19 17.60 -14 4 -1 50.59 12.30 14 4 1 38.30 20.90 -14 -4 -1 25.70 33.80 14 -4 1 73.89 18.80 -14 -4 -1 49.10 13.80 -14 -4 -1 47.30 13.10 -14 -4 -1 22.40 19.90 14 -4 1 74.59 20.60 14 -4 1 60.49 14.20 -14 4 -2 8.60 19.80 14 4 2 18.70 15.00 -14 4 -2 2.60 11.90 14 4 2 9.20 14.90 14 4 2 24.60 19.30 14 -4 2 2.20 15.00 14 -4 2 6.80 13.10 14 -4 2 38.70 19.90 -14 -4 -2 13.30 13.00 -14 -4 -2 -1.30 36.10 -14 -4 -2 -13.20 19.40 -14 5 3 486.45 59.69 -14 5 3 485.55 40.20 14 5 -3 504.45 38.00 -14 5 3 526.45 31.80 14 5 -3 546.35 36.30 -14 -5 3 420.76 77.09 -14 -5 3 471.55 34.60 14 -5 -3 537.65 36.30 -14 -5 3 427.96 43.40 -14 -5 3 433.16 41.70 14 5 -2 14.20 16.00 14 5 -2 57.79 17.30 -14 5 2 61.09 12.00 -14 5 2 39.10 28.60 -14 -5 2 35.80 38.90 -14 -5 2 42.90 13.70 -14 -5 2 20.00 19.00 14 -5 -2 48.80 12.90 14 -5 -2 44.80 16.20 -14 5 1 190.78 43.50 14 5 -1 137.99 20.80 14 5 -1 160.28 21.70 -14 5 1 163.48 18.70 14 -5 -1 130.29 18.30 -14 -5 1 103.19 44.30 -14 -5 1 132.09 19.00 14 -5 -1 137.49 26.00 14 -5 -1 171.38 22.00 -14 -5 1 146.49 25.30 -14 -5 1 124.69 21.90 14 5 0 9.50 14.40 -14 5 0 -8.20 22.90 -14 5 0 5.10 11.00 -14 5 0 32.80 19.30 14 5 0 -58.99 23.70 -14 -5 0 -8.10 35.50 14 -5 0 -8.10 11.60 -14 -5 0 -21.00 19.50 14 -5 0 31.30 16.40 -14 -5 0 -26.70 12.40 14 -5 0 21.90 18.60 -14 -5 0 -5.30 12.40 14 5 1 873.81 50.29 -14 5 -1 777.82 45.30 14 5 1 815.52 50.09 -14 5 -1 727.83 51.59 -14 5 -1 692.93 68.69 14 -5 1 795.12 49.60 -14 -5 -1 600.74 82.79 -14 -5 -1 794.02 46.60 14 -5 1 816.52 55.99 -14 -5 -1 747.03 46.90 14 -5 1 847.22 46.40 -14 6 2 19.00 27.00 -14 6 2 51.09 12.00 14 6 -2 -6.80 15.00 14 6 -2 20.00 17.00 14 -6 -2 19.00 13.30 -14 -6 2 16.30 17.60 -14 -6 2 11.10 20.60 -14 -6 2 24.10 40.50 14 -6 -2 27.00 15.00 -14 -6 2 43.90 14.20 -14 6 1 734.93 69.89 14 6 -1 782.72 49.20 -14 6 1 759.42 43.40 14 6 -1 738.73 49.99 14 -6 -1 771.22 53.89 14 -6 -1 788.52 49.00 -14 -6 1 700.03 55.59 14 -6 -1 788.72 45.30 -14 -6 1 737.13 46.20 -14 -6 1 763.72 51.89 14 6 0 -1.00 16.20 14 6 0 -5.30 15.40 -14 6 0 -1.50 10.30 -14 6 0 -16.80 23.70 14 -6 0 1.70 19.50 -14 -6 0 -4.50 13.60 -14 -6 0 14.50 22.40 14 -6 0 -9.50 12.80 -14 -6 0 11.50 14.90 -14 -6 0 3.40 38.90 14 -6 0 3.30 15.00 15 0 -3 -7.90 13.90 -15 0 3 6.70 11.50 -15 0 3 -27.60 18.70 15 0 -3 -2.60 14.60 -15 0 3 -7.60 16.60 -15 0 3 -32.70 27.60 -15 0 2 143.79 22.70 15 0 -2 166.18 20.70 -15 0 2 123.49 23.70 15 0 -2 162.68 21.90 -15 0 2 106.79 37.80 -15 0 2 185.18 21.30 -15 0 1 1.50 10.50 -15 0 1 -14.60 16.30 15 0 -1 18.90 14.50 -15 0 1 8.60 14.40 -15 0 1 -14.20 29.50 15 0 -1 -2.70 13.80 -15 0 0 704.53 78.89 -15 0 0 839.32 50.89 15 0 0 684.83 55.19 15 0 0 804.32 51.59 -15 0 0 814.92 47.00 15 0 0 906.31 50.59 -15 0 0 871.51 56.49 -15 0 -1 -9.90 28.10 -15 0 -1 -11.10 17.40 -15 0 -1 -0.90 12.40 15 0 1 32.40 20.40 15 0 1 -15.50 13.80 15 0 1 -16.40 16.30 -15 1 3 8.30 17.50 15 1 -3 17.10 15.70 15 1 -3 12.20 15.70 -15 1 3 -16.80 28.40 -15 1 3 14.00 20.20 -15 1 3 15.10 11.70 -15 -1 3 1.30 11.20 15 -1 -3 12.60 14.70 -15 -1 3 33.00 18.10 -15 -1 3 14.00 30.80 15 -1 -3 8.20 15.10 -15 -1 3 17.10 17.60 -15 1 2 744.43 78.69 15 1 -2 801.92 49.80 -15 1 2 821.02 46.70 -15 1 2 856.11 53.79 15 1 -2 834.42 50.29 -15 1 2 754.82 55.89 -15 -1 2 796.42 47.00 15 -1 -2 866.81 51.29 15 -1 -2 857.11 49.10 -15 -1 2 917.71 54.59 -15 -1 2 782.52 54.59 -15 -1 2 727.83 81.69 -15 1 1 0.80 26.70 -15 1 1 35.00 20.00 15 1 -1 15.30 15.10 15 1 -1 -20.30 14.00 -15 1 1 5.60 15.60 -15 1 1 14.50 13.50 15 -1 -1 15.90 14.70 15 -1 -1 32.70 19.40 15 -1 -1 -12.60 15.60 -15 -1 1 31.90 36.60 -15 -1 1 3.10 17.10 -15 -1 1 -10.20 10.80 -15 1 0 319.67 57.49 15 1 0 355.46 31.80 -15 1 0 394.06 31.30 15 1 0 352.16 32.80 -15 1 0 354.26 39.00 15 1 0 359.36 38.20 15 -1 0 433.36 30.90 -15 -1 0 315.07 35.50 -15 -1 0 382.36 33.20 15 -1 0 355.66 39.80 -15 -1 0 386.86 30.00 -15 -1 0 248.98 57.99 15 -1 0 376.86 33.90 15 1 1 314.67 29.50 -15 1 -1 259.77 32.10 -15 1 -1 322.47 26.70 15 1 1 179.08 29.80 15 1 1 299.77 30.00 -15 1 -1 241.18 54.69 -15 -1 -1 251.77 26.80 -15 -1 -1 256.87 58.59 15 -1 1 262.67 34.30 15 -1 1 277.57 31.50 -15 -1 -1 271.57 27.90 -15 -1 -1 341.57 37.40 15 -1 1 276.87 28.40 -15 2 3 149.59 37.80 -15 2 3 243.18 29.50 -15 2 3 177.78 20.10 15 2 -3 248.48 28.90 15 2 -3 189.48 22.30 15 -2 -3 184.98 23.20 -15 -2 3 174.48 28.70 -15 -2 3 134.49 17.80 -15 -2 3 153.48 47.00 -15 2 2 29.90 20.10 15 2 -2 16.10 14.90 -15 2 2 -2.20 27.00 -15 2 2 26.40 11.40 15 2 -2 -17.70 15.00 -15 -2 2 15.50 12.10 -15 -2 2 30.80 34.70 -15 -2 2 21.30 20.20 15 -2 -2 24.70 13.90 15 -2 -2 40.90 14.50 -15 -2 2 21.60 18.20 -15 2 1 263.47 31.40 -15 2 1 283.47 33.20 -15 2 1 258.67 52.29 15 2 -1 285.87 30.30 15 2 -1 217.38 27.60 -15 2 1 271.17 24.30 -15 -2 1 270.77 29.20 15 -2 -1 233.28 26.30 -15 -2 1 208.08 24.90 -15 -2 1 247.88 59.29 15 -2 -1 242.08 29.90 -15 -2 1 230.58 30.70 15 -2 -1 259.67 33.90 -15 2 0 481.95 40.30 15 2 0 343.97 42.00 -15 2 0 431.36 60.59 15 2 0 451.65 37.50 15 2 0 534.45 35.50 -15 2 0 396.46 33.80 -15 -2 0 515.05 44.30 -15 -2 0 399.46 66.79 -15 -2 0 442.66 35.40 15 -2 0 517.95 35.40 15 -2 0 316.07 39.40 15 -2 0 534.95 37.60 -15 -2 0 452.55 33.50 -15 3 2 263.97 31.60 -15 3 2 253.47 24.10 15 3 -2 297.97 31.30 -15 3 2 235.88 52.39 15 3 -2 273.27 30.20 -15 -3 2 279.97 34.90 15 -3 -2 232.18 29.10 -15 -3 2 243.98 31.60 -15 -3 2 289.57 25.20 15 -3 -2 288.57 27.70 -15 -3 2 265.07 54.79 -15 3 1 117.29 22.60 -15 3 1 86.19 14.20 -15 3 1 94.79 33.70 15 3 -1 105.59 20.20 15 3 -1 73.39 20.10 -15 -3 1 117.89 20.90 15 -3 -1 101.19 24.30 15 -3 -1 92.09 18.90 -15 -3 1 65.79 17.90 -15 -3 1 115.49 23.50 -15 -3 1 105.89 43.90 15 -3 -1 78.49 16.20 -15 3 0 42.40 20.50 -15 3 0 28.10 27.70 15 3 0 15.50 14.70 -15 3 0 3.60 11.80 15 -3 0 -16.80 14.80 -15 -3 0 4.50 34.20 -15 -3 0 -8.00 13.70 15 -3 0 11.10 18.40 -15 -3 0 12.90 14.40 -15 -3 0 -30.70 17.60 15 -3 0 8.00 14.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 19186 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Se1 Se 0.37104(2) 0.70362(2) 0.37783(2) 0.01842(7) Uani 1 1 d . . . . . O1 O 0.39798(9) 0.48634(10) 0.34329(15) 0.0169(3) Uani 1 1 d . . . . . C1 C 0.43753(13) 0.57150(14) 0.3190(2) 0.0133(3) Uani 1 1 d . . . . . O2 O 0.16950(10) 0.61870(11) 0.15912(16) 0.0219(3) Uani 1 1 d . . . . . C2 C 0.53538(13) 0.58490(14) 0.2398(2) 0.0132(3) Uani 1 1 d . . . . . C3 C 0.58190(13) 0.49336(14) 0.1809(2) 0.0159(4) Uani 1 1 d . . . . . H3 H 0.5530 0.4249 0.1979 0.019 Uiso 1 1 calc R U . . . C6 C 0.66752(14) 0.69304(15) 0.1327(2) 0.0199(4) Uani 1 1 d . . . . . H6 H 0.6972 0.7613 0.1169 0.024 Uiso 1 1 calc R U . . . C5 C 0.71265(14) 0.60178(15) 0.0728(2) 0.0202(4) Uani 1 1 d . . . . . H5 H 0.7728 0.6076 0.0147 0.024 Uiso 1 1 calc R U . . . C4 C 0.67009(14) 0.50183(15) 0.0977(2) 0.0186(4) Uani 1 1 d . . . . . H4 H 0.7015 0.4393 0.0576 0.022 Uiso 1 1 calc R U . . . C7 C 0.57892(13) 0.68490(14) 0.2159(2) 0.0163(4) Uani 1 1 d . . . . . H7 H 0.5480 0.7475 0.2566 0.020 Uiso 1 1 calc R U . . . C8 C 0.25171(13) 0.63368(13) 0.4564(2) 0.0128(3) Uani 1 1 d . . . . . H8A H 0.2758 0.5791 0.5461 0.015 Uiso 1 1 calc R U . . . H8B H 0.2108 0.6874 0.5132 0.015 Uiso 1 1 calc R U . . . C9 C 0.18220(13) 0.57987(14) 0.3065(2) 0.0152(4) Uani 1 1 d . . . . . C10 C 0.12336(13) 0.48289(14) 0.3497(2) 0.0144(4) Uani 1 1 d . . . . . C11 C 0.16038(13) 0.41186(14) 0.4835(2) 0.0156(4) Uani 1 1 d . . . . . H11 H 0.2249 0.4252 0.5523 0.019 Uiso 1 1 calc R U . . . C12 C 0.10354(14) 0.32207(14) 0.5165(2) 0.0187(4) Uani 1 1 d . . . . . H12 H 0.1293 0.2739 0.6075 0.022 Uiso 1 1 calc R U . . . C13 C 0.00907(14) 0.30229(15) 0.4171(3) 0.0215(4) Uani 1 1 d . . . . . H13 H -0.0296 0.2405 0.4397 0.026 Uiso 1 1 calc R U . . . C14 C -0.02882(14) 0.37300(16) 0.2847(2) 0.0232(4) Uani 1 1 d . . . . . H14 H -0.0938 0.3598 0.2173 0.028 Uiso 1 1 calc R U . . . C15 C 0.02783(13) 0.46260(15) 0.2505(2) 0.0191(4) Uani 1 1 d . . . . . H15 H 0.0018 0.5105 0.1592 0.023 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 Se1 0.01821(11) 0.01162(10) 0.02711(11) 0.00050(7) 0.00953(7) -0.00030(7) O1 0.0195(6) 0.0129(6) 0.0186(6) 0.0001(5) 0.0043(5) -0.0025(5) C1 0.0150(9) 0.0140(9) 0.0103(8) -0.0005(7) -0.0008(6) 0.0008(7) O2 0.0197(7) 0.0286(7) 0.0175(7) 0.0079(6) 0.0023(5) 0.0059(6) C2 0.0137(8) 0.0161(9) 0.0091(8) 0.0017(7) -0.0014(6) 0.0002(7) C3 0.0183(9) 0.0159(9) 0.0130(8) 0.0006(7) -0.0004(7) -0.0005(7) C6 0.0177(9) 0.0204(10) 0.0213(9) 0.0068(7) 0.0010(7) -0.0034(8) C5 0.0151(9) 0.0305(11) 0.0151(9) 0.0037(8) 0.0022(7) 0.0002(8) C4 0.0182(9) 0.0218(9) 0.0156(9) -0.0012(7) 0.0017(7) 0.0042(8) C7 0.0170(9) 0.0155(9) 0.0157(9) 0.0017(7) -0.0002(7) 0.0011(7) C8 0.0114(8) 0.0136(9) 0.0140(8) 0.0018(7) 0.0043(7) -0.0007(7) C9 0.0122(8) 0.0174(9) 0.0166(9) 0.0016(7) 0.0043(7) 0.0076(7) C10 0.0136(8) 0.0177(9) 0.0126(8) -0.0039(7) 0.0041(7) 0.0035(7) C11 0.0133(8) 0.0165(9) 0.0167(9) -0.0028(7) 0.0005(7) 0.0023(7) C12 0.0199(9) 0.0166(9) 0.0203(9) -0.0012(7) 0.0055(7) 0.0030(7) C13 0.0190(9) 0.0192(10) 0.0279(10) -0.0082(8) 0.0091(8) -0.0037(8) C14 0.0134(9) 0.0332(11) 0.0227(10) -0.0110(8) 0.0013(7) -0.0009(8) C15 0.0166(9) 0.0262(10) 0.0143(9) -0.0025(7) 0.0014(7) 0.0052(8) 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' Se Se -0.0929 2.2259 '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 C1 Se1 C8 94.96(7) . . ? O1 C1 Se1 120.15(13) . . ? O1 C1 C2 124.47(15) . . ? C2 C1 Se1 115.35(12) . . ? C3 C2 C1 117.90(15) . . ? C7 C2 C1 122.53(15) . . ? C7 C2 C3 119.50(16) . . ? C2 C3 H3 119.9 . . ? C4 C3 C2 120.28(17) . . ? C4 C3 H3 119.9 . . ? C5 C6 H6 119.9 . . ? C5 C6 C7 120.11(17) . . ? C7 C6 H6 119.9 . . ? C6 C5 H5 120.0 . . ? C6 C5 C4 120.09(17) . . ? C4 C5 H5 120.0 . . ? C3 C4 C5 119.97(17) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C2 C7 H7 120.0 . . ? C6 C7 C2 120.04(17) . . ? C6 C7 H7 120.0 . . ? Se1 C8 H8A 109.0 . . ? Se1 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? C9 C8 Se1 112.92(11) . . ? C9 C8 H8A 109.0 . . ? C9 C8 H8B 109.0 . . ? O2 C9 C8 121.29(16) . . ? O2 C9 C10 120.82(16) . . ? C10 C9 C8 117.71(14) . . ? C11 C10 C9 122.54(15) . . ? C11 C10 C15 119.14(17) . . ? C15 C10 C9 118.32(16) . . ? C10 C11 H11 119.8 . . ? C12 C11 C10 120.31(16) . . ? C12 C11 H11 119.8 . . ? C11 C12 H12 119.9 . . ? C11 C12 C13 120.21(17) . . ? C13 C12 H12 119.9 . . ? C12 C13 H13 120.1 . . ? C12 C13 C14 119.90(17) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.9 . . ? C15 C14 C13 120.16(17) . . ? C15 C14 H14 119.9 . . ? C10 C15 H15 119.9 . . ? C14 C15 C10 120.28(17) . . ? C14 C15 H15 119.9 . . ? 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 Se1 C1 1.9427(17) . ? Se1 C8 1.9429(16) . ? O1 C1 1.206(2) . ? C1 C2 1.487(2) . ? O2 C9 1.220(2) . ? C2 C3 1.395(2) . ? C2 C7 1.393(2) . ? C3 H3 0.9500 . ? C3 C4 1.385(3) . ? C6 H6 0.9500 . ? C6 C5 1.386(3) . ? C6 C7 1.389(3) . ? C5 H5 0.9500 . ? C5 C4 1.389(3) . ? C4 H4 0.9500 . ? C7 H7 0.9500 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.527(2) . ? C9 C10 1.492(2) . ? C10 C11 1.395(2) . ? C10 C15 1.399(2) . ? C11 H11 0.9500 . ? C11 C12 1.385(3) . ? C12 H12 0.9500 . ? C12 C13 1.387(3) . ? C13 H13 0.9500 . ? C13 C14 1.388(3) . ? C14 H14 0.9500 . ? C14 C15 1.384(3) . ? C15 H15 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se1 C1 C2 C3 -174.58(12) . . . . ? Se1 C1 C2 C7 2.6(2) . . . . ? Se1 C8 C9 O2 -35.0(2) . . . . ? Se1 C8 C9 C10 149.87(12) . . . . ? O1 C1 C2 C3 3.6(2) . . . . ? O1 C1 C2 C7 -179.28(16) . . . . ? C1 C2 C3 C4 176.57(15) . . . . ? C1 C2 C7 C6 -176.58(15) . . . . ? O2 C9 C10 C11 154.01(16) . . . . ? O2 C9 C10 C15 -25.5(2) . . . . ? C2 C3 C4 C5 0.1(3) . . . . ? C3 C2 C7 C6 0.5(2) . . . . ? C6 C5 C4 C3 0.6(3) . . . . ? C5 C6 C7 C2 0.2(3) . . . . ? C7 C2 C3 C4 -0.7(2) . . . . ? C7 C6 C5 C4 -0.8(3) . . . . ? C8 C9 C10 C11 -30.9(2) . . . . ? C8 C9 C10 C15 149.65(15) . . . . ? C9 C10 C11 C12 -178.98(15) . . . . ? C9 C10 C15 C14 179.30(15) . . . . ? C10 C11 C12 C13 -0.3(3) . . . . ? C11 C10 C15 C14 -0.2(3) . . . . ? C11 C12 C13 C14 -0.3(3) . . . . ? C12 C13 C14 C15 0.6(3) . . . . ? C13 C14 C15 C10 -0.3(3) . . . . ? C15 C10 C11 C12 0.5(2) . . . . ?