#------------------------------------------------------------------------------ #$Date: 2025-01-18 03:19:11 +0200 (Sat, 18 Jan 2025) $ #$Revision: 297374 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573717.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_1573717 _journal_paper_doi 10.1039/D4OB01942C _chemical_formula_sum 'C10 H12 O Se' _chemical_formula_weight 227.16 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2024-10-30 deposited with the CCDC. 2025-01-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.02(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.300(7) _cell_length_b 10.358(9) _cell_length_c 12.964(12) _cell_measurement_reflns_used 869 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 18.04 _cell_measurement_theta_min 3.18 _cell_volume 980.1(16) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Mercury 2024.2.0' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _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 0.1127 _diffrn_reflns_av_unetI/netI 0.0951 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 10862 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.319 _diffrn_reflns_theta_min 2.517 _exptl_absorpt_coefficient_mu 3.781 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6592 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker,2014)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.539 _exptl_crystal_description plate _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.962 _refine_diff_density_min -1.196 _refine_diff_density_rms 0.101 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1789 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.1526 _refine_ls_R_factor_gt 0.0650 _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^)+(0.0774P)^2^+2.5484P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1539 _refine_ls_wR_factor_ref 0.1885 _reflns_Friedel_coverage 0.000 _reflns_number_gt 898 _reflns_number_total 1789 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob01942c3.cif _cod_data_source_block shelx _cod_original_cell_volume 980.1(15) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1573717 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.549 _shelx_estimated_absorpt_t_max 0.863 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in P2(1)/n CELL 0.71073 7.3003 10.3583 12.9635 90.000 91.024 90.000 ZERR 6.00 0.0070 0.0087 0.0120 0.000 0.023 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O SE UNIT 40 48 4 4 MERG 2 DFIX 1.400 0.020 C5 C6 EADP C4 C5 C6 C7 FMAP 2 PLAN 20 SIZE 0.040 0.100 0.180 ACTA BOND $H LIST 4 L.S. 10 TEMP 23.00 WGHT 0.077400 2.548400 FVAR 0.34424 C2 1 0.246520 0.484695 0.354797 11.00000 0.06842 0.06915 = 0.07183 0.00681 0.00235 0.00127 AFIX 43 H2 2 0.243980 0.559183 0.314745 11.00000 -1.20000 AFIX 0 C3 1 0.250106 0.486978 0.458610 11.00000 0.04905 0.06892 = 0.07113 -0.01007 -0.00365 -0.00146 C3A 1 0.250391 0.361066 0.502889 11.00000 0.04226 0.06306 = 0.05593 -0.00347 0.00191 -0.00139 C4 1 0.253518 0.334226 0.617603 11.00000 0.17499 0.08362 = 0.05186 0.00396 -0.00052 -0.00032 AFIX 23 H4A 2 0.365838 0.368724 0.647706 11.00000 -1.20000 H4B 2 0.151657 0.378738 0.648898 11.00000 -1.20000 AFIX 0 C5 1 0.241732 0.196340 0.641761 11.00000 0.17499 0.08362 = 0.05186 0.00396 -0.00052 -0.00032 AFIX 23 H5A 2 0.324009 0.181880 0.700202 11.00000 -1.20000 H5B 2 0.118780 0.181852 0.666451 11.00000 -1.20000 AFIX 0 C6 1 0.275038 0.100460 0.573759 11.00000 0.17499 0.08362 = 0.05186 0.00396 -0.00052 -0.00032 AFIX 13 H6 2 0.409159 0.102476 0.578183 11.00000 -1.20000 AFIX 0 C7 1 0.254492 0.124230 0.461157 11.00000 0.17499 0.08362 = 0.05186 0.00396 -0.00052 -0.00032 C7A 1 0.250223 0.260669 0.435180 11.00000 0.06342 0.05798 = 0.04026 0.00083 -0.00317 -0.00539 C8 1 0.251332 0.610648 0.521073 11.00000 0.06106 0.07772 = 0.10307 -0.03059 -0.00239 -0.00084 AFIX 33 H8A 2 0.253995 0.590082 0.593292 11.00000 -1.50000 H8B 2 0.357755 0.660509 0.504647 11.00000 -1.50000 H8C 2 0.143024 0.659697 0.504849 11.00000 -1.50000 AFIX 0 C9 1 0.247948 -0.044088 0.603063 11.00000 0.29396 0.07428 = 0.07783 0.03596 0.01830 -0.00560 AFIX 33 H9A 2 0.278115 -0.097635 0.545360 11.00000 -1.50000 H9B 2 0.326446 -0.065290 0.660805 11.00000 -1.50000 H9C 2 0.122594 -0.058394 0.621079 11.00000 -1.50000 AFIX 0 O1 3 0.251101 0.040082 0.395971 11.00000 0.14996 0.06567 = 0.06296 -0.01095 0.00381 -0.00117 SE1 4 0.247084 0.320543 0.298726 11.00000 0.09377 0.07633 = 0.04283 0.00265 0.00047 -0.00033 HKLF 4 REM shelxt_a.res in P2(1)/n REM R1 = 0.0650 for 898 Fo > 4sig(Fo) and 0.1526 for all 1789 data REM 91 parameters refined using 1 restraints END WGHT 0.0773 2.5546 REM Highest difference peak 0.962, deepest hole -1.196, 1-sigma level 0.101 Q1 1 0.1332 0.1014 0.5791 11.00000 0.05 0.96 Q2 1 0.1398 0.5848 0.5666 11.00000 0.05 0.36 Q3 1 0.2248 0.1616 0.7355 11.00000 0.05 0.33 Q4 1 0.2316 0.7487 0.4658 11.00000 0.05 0.26 Q5 1 0.0189 0.1848 0.4589 11.00000 0.05 0.25 Q6 1 0.2872 -0.0120 0.5768 11.00000 0.05 0.25 Q7 1 0.1485 -0.0746 0.5378 11.00000 0.05 0.24 Q8 1 0.3131 0.1214 0.3287 11.00000 0.05 0.24 Q9 1 -0.0047 0.1212 0.5356 11.00000 0.05 0.23 Q10 1 0.4361 0.0788 0.3790 11.00000 0.05 0.23 Q11 1 0.3724 0.5780 0.5658 11.00000 0.05 0.23 Q12 1 0.2565 0.2943 0.3530 11.00000 0.05 0.22 Q13 1 0.2525 0.4047 0.3044 11.00000 0.05 0.22 Q14 1 0.3771 0.3030 0.2822 11.00000 0.05 0.22 Q15 1 0.2791 0.4373 0.6511 11.00000 0.05 0.22 Q16 1 0.1195 0.6149 0.2628 11.00000 0.05 0.22 Q17 1 0.3778 0.1283 0.6010 11.00000 0.05 0.22 Q18 1 0.1316 0.5981 0.6752 11.00000 0.05 0.22 Q19 1 0.3411 0.6055 0.2456 11.00000 0.05 0.22 Q20 1 0.4858 0.1346 0.5915 11.00000 0.05 0.21 ; _shelx_res_checksum 49459 _shelx_hkl_file ; -1 0 0 17.90 2.40 -1 0 0 12.60 2.20 1 0 0 10.10 2.30 1 0 0 13.80 2.10 -2 0 0 9999.00 529.25 2 0 0 9365.36 527.35 2 0 0 9476.95 529.25 -3 0 0 1.00 3.60 3 0 0 4.10 4.00 3 0 0 -0.90 3.50 -4 0 0 1583.34 92.59 4 0 0 1672.53 92.99 4 0 0 1677.43 92.79 -5 0 0 -9.30 4.90 5 0 0 14.80 6.60 5 0 0 -3.90 5.80 -6 0 0 213.28 17.60 6 0 0 235.58 18.80 6 0 0 215.38 19.20 6 0 0 213.88 19.50 7 0 0 0.70 10.20 7 0 0 2.60 10.00 8 0 0 31.90 11.60 8 0 0 28.90 13.00 8 -1 0 22.90 14.00 8 -1 0 -5.60 11.70 7 -1 0 7.00 7.80 7 -1 0 11.90 9.80 6 -1 0 -3.40 8.00 6 -1 0 4.30 8.30 6 -1 0 5.70 7.30 5 -1 0 3.00 7.60 5 -1 0 14.40 7.30 5 -1 0 2.80 5.60 -5 1 0 1.00 6.00 4 -1 0 9.30 6.30 4 -1 0 3.70 5.70 4 -1 0 -2.30 4.70 -4 1 0 3.00 5.30 3 -1 0 6.50 4.50 3 -1 0 0.50 4.70 3 -1 0 2.00 4.70 -3 1 0 5.20 4.80 2 -1 0 3.30 3.90 2 -1 0 -1.10 3.70 2 -1 0 2.30 4.10 -2 1 0 -2.50 2.80 -2 1 0 -1.90 3.20 1 -1 0 2.20 2.10 1 -1 0 0.80 2.00 1 -1 0 -2.90 2.10 -1 1 0 1.20 2.20 -1 1 0 -1.60 3.00 -1 1 0 0.30 2.60 0 -1 0 -2.20 1.30 0 -1 0 -0.40 1.30 0 1 0 2.30 1.50 0 1 0 2.40 1.30 0 1 0 0.70 1.30 0 1 0 1.50 0.90 -1 -1 0 1.70 1.50 1 1 0 0.10 0.80 1 1 0 0.50 1.50 -2 -1 0 0.50 2.50 2 1 0 0.80 2.30 2 1 0 2.30 2.40 -3 -1 0 6.00 3.50 3 1 0 3.60 3.20 3 1 0 5.50 3.50 -4 -1 0 1.70 4.10 4 1 0 -0.40 4.20 4 1 0 0.20 4.10 -5 -1 0 6.00 5.30 5 1 0 1.90 4.70 5 1 0 5.40 5.60 -6 -1 0 2.30 6.20 6 1 0 -8.60 5.80 6 1 0 2.70 7.40 7 1 0 -0.90 9.00 7 1 0 9.10 8.10 8 1 0 11.30 12.80 8 1 0 1.30 9.60 8 -2 0 -11.20 7.80 8 -2 0 -9.50 11.00 -8 2 0 15.30 11.10 7 -2 0 14.00 8.30 7 -2 0 32.20 11.90 6 -2 0 24.50 7.50 6 -2 0 20.20 7.90 5 -2 0 99.29 12.00 5 -2 0 103.39 12.30 5 -2 0 95.79 12.30 -5 2 0 97.69 12.00 4 -2 0 69.99 9.00 4 -2 0 74.49 8.80 4 -2 0 69.59 8.30 -4 2 0 73.79 9.90 3 -2 0 282.17 18.80 3 -2 0 315.37 19.70 3 -2 0 279.97 19.20 -3 2 0 274.27 19.10 -3 2 0 292.87 19.70 2 -2 0 103.79 8.90 2 -2 0 97.99 10.00 2 -2 0 134.69 9.30 -2 2 0 104.79 9.90 -2 2 0 120.29 10.10 1 -2 0 445.36 26.90 1 -2 0 447.26 26.20 1 -2 0 458.05 26.70 -1 2 0 475.85 26.80 -1 2 0 456.05 26.10 -1 2 0 469.85 27.00 0 -2 0 102.99 7.20 0 -2 0 87.99 6.70 0 2 0 89.89 6.80 0 2 0 95.99 7.30 0 2 0 94.29 7.20 0 2 0 99.39 6.30 -1 -2 0 450.05 25.50 1 2 0 431.96 25.50 1 2 0 468.55 25.20 -2 -2 0 90.99 6.70 2 2 0 100.19 6.30 2 2 0 96.29 6.90 -3 -2 0 319.67 18.30 3 2 0 311.17 18.30 3 2 0 284.07 18.50 -4 -2 0 53.09 6.30 4 2 0 61.79 6.60 4 2 0 67.59 7.10 -5 -2 0 90.19 9.20 5 2 0 96.89 10.20 5 2 0 115.09 10.30 -6 -2 0 8.50 5.90 6 2 0 18.00 6.80 6 2 0 12.40 6.70 7 2 0 21.30 8.40 7 2 0 25.70 9.40 8 2 0 -7.20 12.00 8 2 0 5.10 10.00 8 -3 0 -11.00 7.60 8 -3 0 5.80 10.20 -8 3 0 8.80 11.30 7 -3 0 -5.90 9.20 7 -3 0 -3.90 11.10 6 -3 0 0.20 8.10 6 -3 0 1.30 9.60 5 -3 0 -4.50 7.10 5 -3 0 1.50 6.60 5 -3 0 3.30 8.10 -5 3 0 -8.50 7.10 4 -3 0 -6.50 5.00 4 -3 0 8.00 6.50 4 -3 0 8.00 7.10 -4 3 0 -3.70 6.10 3 -3 0 -1.10 4.30 3 -3 0 -8.40 5.60 3 -3 0 -1.80 5.10 -3 3 0 0.70 4.30 -3 3 0 2.90 5.40 2 -3 0 -0.10 3.10 2 -3 0 -3.40 3.90 2 -3 0 4.40 4.90 -2 3 0 6.90 3.80 -2 3 0 -2.80 3.30 -2 3 0 -7.00 5.00 1 -3 0 -4.70 3.30 1 -3 0 0.20 4.00 1 -3 0 -1.40 2.50 1 -3 0 1.90 3.20 -1 3 0 2.60 3.10 -1 3 0 -0.10 2.20 -1 3 0 -1.90 4.50 0 -3 0 -1.30 3.10 0 -3 0 2.10 3.30 0 3 0 -0.80 2.30 0 3 0 1.30 2.70 0 3 0 0.30 2.60 0 3 0 6.00 3.50 0 3 0 -1.70 3.50 -1 -3 0 -0.60 2.60 1 3 0 1.50 2.50 1 3 0 -3.60 2.80 -2 -3 0 2.10 2.40 2 3 0 1.80 1.90 2 3 0 2.20 2.70 -3 -3 0 0.20 2.40 3 3 0 0.30 2.30 3 3 0 -2.10 2.90 -4 -3 0 -1.80 3.10 4 3 0 5.80 4.10 4 3 0 2.00 3.30 -5 -3 0 0.70 3.90 5 3 0 3.80 4.60 5 3 0 -3.10 4.80 -6 -3 0 1.80 5.10 6 3 0 2.80 5.70 6 3 0 3.20 5.90 -7 -3 0 -5.00 6.00 7 3 0 -5.10 7.40 7 3 0 8.90 7.90 8 3 0 5.50 9.10 8 3 0 -16.50 12.00 8 -4 0 -2.60 11.40 -8 4 0 1.80 12.80 7 -4 0 11.00 10.10 7 -4 0 15.30 10.50 -7 4 0 19.70 12.40 6 -4 0 -4.50 8.00 6 -4 0 -2.80 7.40 5 -4 0 119.09 12.70 5 -4 0 100.19 14.70 4 -4 0 4.50 5.40 4 -4 0 0.10 6.90 4 -4 0 12.70 8.20 -4 4 0 -1.70 5.40 3 -4 0 438.66 26.70 3 -4 0 399.56 28.10 3 -4 0 418.16 28.20 -3 4 0 452.85 28.20 -3 4 0 463.65 28.00 2 -4 0 9.40 6.40 2 -4 0 11.50 5.50 2 -4 0 13.80 3.80 2 -4 0 12.90 6.00 -2 4 0 10.90 5.90 -2 4 0 10.50 3.90 -2 4 0 9.70 6.40 1 -4 0 963.50 55.59 1 -4 0 925.31 55.79 1 -4 0 967.30 54.49 -1 4 0 982.10 56.19 -1 4 0 986.90 54.49 -1 4 0 996.50 55.79 -1 4 0 968.90 55.99 0 -4 0 71.39 6.80 0 -4 0 76.89 7.50 0 4 0 76.49 7.60 0 4 0 68.99 7.80 0 4 0 79.29 8.00 0 4 0 75.29 7.40 0 4 0 75.59 6.40 -1 -4 0 994.70 54.59 -1 -4 0 953.40 54.59 1 4 0 1007.90 55.59 1 4 0 987.30 55.89 -2 -4 0 23.70 3.70 2 4 0 16.00 4.10 2 4 0 24.60 3.60 -3 -4 0 441.66 25.40 3 4 0 436.56 25.50 3 4 0 448.66 26.00 -4 -4 0 4.20 2.80 4 4 0 8.90 4.10 4 4 0 0.30 3.30 -5 -4 0 107.19 8.30 5 4 0 106.99 9.60 5 4 0 102.79 9.90 -6 -4 0 0.30 3.90 6 4 0 -1.60 5.40 6 4 0 1.10 5.60 -7 -4 0 13.80 5.00 7 4 0 5.60 7.80 7 4 0 2.60 7.40 8 4 0 13.40 8.80 8 -5 0 7.30 13.10 -8 5 0 -12.00 13.70 7 -5 0 -1.40 10.10 -7 5 0 2.90 9.20 6 -5 0 12.70 8.80 6 -5 0 11.60 11.60 -6 5 0 -0.60 7.70 5 -5 0 -4.90 6.30 5 -5 0 -6.70 6.40 4 -5 0 3.60 7.50 4 -5 0 3.70 6.30 4 -5 0 8.70 5.70 -4 5 0 -7.10 5.50 3 -5 0 11.40 7.10 3 -5 0 -8.80 5.00 3 -5 0 0.50 4.20 3 -5 0 12.40 7.50 -3 5 0 0.50 5.20 2 -5 0 1.10 4.40 2 -5 0 2.90 3.80 2 -5 0 2.10 4.10 -2 5 0 1.40 5.90 -2 5 0 7.10 4.90 -2 5 0 1.60 3.60 1 -5 0 -1.20 4.80 1 -5 0 0.10 4.70 1 -5 0 2.00 3.10 -1 5 0 -0.30 3.00 -1 5 0 -0.80 5.40 -1 5 0 -1.60 5.50 -1 5 0 -0.50 5.00 0 -5 0 4.40 4.60 0 -5 0 7.00 4.20 0 5 0 -4.70 4.10 0 5 0 0.20 4.40 0 5 0 1.40 3.00 0 5 0 -5.40 4.60 0 5 0 -4.10 4.40 -1 -5 0 -3.50 2.30 -1 -5 0 -2.80 2.60 1 5 0 1.40 4.20 1 5 0 1.10 3.80 2 5 0 0.50 3.30 2 5 0 0.90 3.70 3 5 0 -1.20 3.40 3 5 0 -2.30 3.60 4 5 0 -1.00 3.60 4 5 0 -1.60 3.90 5 5 0 2.20 4.50 5 5 0 -0.90 4.40 6 5 0 -2.90 5.50 6 5 0 -5.30 5.10 7 5 0 6.30 6.30 8 5 0 -8.90 7.50 7 -6 0 -3.10 12.90 7 -6 0 5.80 10.50 -7 6 0 -0.90 9.30 6 -6 0 16.40 9.40 6 -6 0 32.00 12.50 -6 6 0 13.40 9.40 5 -6 0 8.40 7.50 5 -6 0 18.10 7.90 -5 6 0 16.40 10.80 4 -6 0 150.58 13.40 4 -6 0 113.19 15.10 -4 6 0 143.89 15.40 -4 6 0 118.29 16.10 3 -6 0 64.89 10.60 3 -6 0 53.29 7.60 3 -6 0 67.69 11.00 -3 6 0 46.00 9.30 -3 6 0 60.39 11.20 -3 6 0 63.19 7.50 2 -6 0 328.07 21.30 2 -6 0 276.27 18.40 2 -6 0 293.47 21.30 -2 6 0 289.97 20.90 -2 6 0 273.87 18.40 -2 6 0 293.77 21.90 1 -6 0 125.19 12.70 1 -6 0 138.19 12.60 1 -6 0 144.49 10.30 -1 6 0 146.49 13.80 -1 6 0 115.79 12.40 -1 6 0 155.08 10.50 0 -6 0 376.16 24.30 0 -6 0 390.56 24.70 0 6 0 367.26 25.20 0 6 0 383.66 25.60 0 6 0 412.36 23.80 0 6 0 415.76 25.40 -1 -6 0 131.49 9.50 -1 -6 0 141.59 9.80 1 6 0 127.29 12.10 1 6 0 143.39 11.50 1 6 0 151.78 12.10 2 6 0 296.97 19.60 2 6 0 302.57 19.80 3 6 0 53.09 6.70 3 6 0 49.80 6.40 4 6 0 132.89 10.70 4 6 0 123.79 10.40 5 6 0 7.80 5.30 5 6 0 13.00 5.00 6 6 0 43.10 12.90 6 6 0 45.20 7.00 7 6 0 3.20 5.70 7 -7 0 9.30 11.20 7 -7 0 -3.60 13.60 -7 7 0 2.90 10.80 6 -7 0 2.10 9.00 6 -7 0 -13.50 11.70 -6 7 0 9.00 12.70 5 -7 0 -2.40 10.00 5 -7 0 11.60 8.20 -5 7 0 -12.50 9.60 4 -7 0 -13.70 8.30 4 -7 0 1.10 5.70 -4 7 0 -0.90 9.80 3 -7 0 5.80 8.30 3 -7 0 0.10 7.80 3 -7 0 0.00 5.40 -3 7 0 3.70 6.90 -3 7 0 -4.90 6.00 -3 7 0 0.70 5.10 2 -7 0 -9.20 6.40 2 -7 0 -2.60 4.20 2 -7 0 5.50 7.10 -2 7 0 10.30 8.30 -2 7 0 -3.00 5.50 -2 7 0 6.60 4.70 1 -7 0 -1.60 5.80 1 -7 0 8.80 7.40 -1 7 0 -2.60 3.60 -1 7 0 -2.10 6.60 -1 7 0 -7.00 5.20 0 -7 0 9.40 5.60 0 -7 0 2.10 5.10 0 7 0 -2.20 5.30 0 7 0 1.00 6.10 0 7 0 0.70 4.00 0 7 0 7.40 6.90 -1 -7 0 4.90 3.60 -1 -7 0 -2.70 3.60 1 7 0 -5.40 5.50 1 7 0 -2.40 6.30 1 7 0 5.20 5.20 1 7 0 -6.00 4.50 2 7 0 2.70 5.00 2 7 0 0.70 4.90 3 7 0 -2.30 4.80 3 7 0 -4.40 4.70 4 7 0 -1.50 4.80 4 7 0 3.60 4.70 5 7 0 2.10 5.80 5 7 0 -1.30 4.70 6 7 0 5.90 5.00 6 -8 0 -7.00 12.30 6 -8 0 0.00 10.30 -6 8 0 -2.90 13.00 5 -8 0 8.70 7.70 5 -8 0 35.30 13.00 -5 8 0 -0.50 8.90 4 -8 0 10.20 10.60 4 -8 0 6.90 6.80 -4 8 0 2.10 8.00 3 -8 0 20.20 6.00 3 -8 0 14.70 9.50 -3 8 0 7.80 7.90 -3 8 0 31.30 6.60 -3 8 0 20.60 10.60 2 -8 0 29.20 6.10 2 -8 0 35.30 9.60 2 -8 0 42.60 9.80 -2 8 0 37.30 6.30 -2 8 0 43.90 9.60 -2 8 0 34.60 10.70 1 -8 0 54.89 10.00 1 -8 0 67.89 9.60 -1 8 0 80.69 7.80 -1 8 0 48.30 10.50 -1 8 0 44.50 11.10 0 -8 0 42.90 7.90 0 -8 0 55.19 8.80 0 8 0 60.79 7.40 0 8 0 56.99 9.90 0 8 0 52.19 10.60 0 8 0 63.99 10.30 -1 -8 0 55.39 5.80 -1 -8 0 60.49 6.10 1 8 0 46.80 9.30 1 8 0 50.59 9.30 1 8 0 47.50 8.70 1 8 0 52.19 7.80 2 8 0 25.80 7.30 2 8 0 33.10 7.30 2 8 0 38.00 8.10 2 8 0 34.60 8.40 3 8 0 8.10 6.50 3 8 0 34.30 7.70 4 8 0 2.60 6.20 4 8 0 10.10 6.00 5 8 0 11.70 5.70 6 8 0 -0.50 4.50 6 -9 0 -0.60 10.40 6 -9 0 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-0.70 7.80 1 -1 12 -0.60 9.70 -2 1 -12 11.50 11.10 2 -1 12 15.70 9.30 -3 1 -12 4.90 11.00 3 -1 12 -13.60 11.20 -4 1 -12 0.10 10.80 4 -1 12 8.30 13.30 -5 1 -12 17.90 12.50 5 -1 12 15.60 12.50 5 0 -12 0.40 10.90 5 0 -12 -2.90 13.60 4 0 -12 31.80 13.80 4 0 -12 37.90 12.20 -4 0 12 44.00 11.10 3 0 -12 1.10 9.90 3 0 -12 3.00 11.10 -3 0 12 6.50 8.20 -3 0 12 4.90 10.70 2 0 -12 94.09 14.70 2 0 -12 107.69 15.80 2 0 -12 110.29 15.30 -2 0 12 93.19 13.30 -2 0 12 78.69 14.10 1 0 -12 -11.10 8.80 1 0 -12 15.90 7.70 1 0 -12 -4.50 10.30 -1 0 12 -2.80 8.40 -1 0 12 9.70 10.30 0 0 -12 127.09 16.50 0 0 -12 156.58 17.20 0 0 -12 140.79 17.80 0 0 12 153.88 17.50 0 0 12 162.38 18.90 -1 0 -12 1.60 9.90 1 0 12 -16.10 6.60 -2 0 -12 79.99 15.30 2 0 12 102.19 16.60 -3 0 -12 -0.70 7.80 3 0 12 8.60 9.50 -4 0 -12 73.69 13.50 4 0 12 36.80 15.40 -5 0 -12 -4.10 10.80 5 0 12 -0.90 10.60 5 -1 -12 -3.10 12.10 5 -1 -12 -7.20 13.10 4 -1 -12 -2.40 10.60 4 -1 -12 -7.40 12.20 -4 1 12 1.00 9.90 3 -1 -12 -5.50 10.90 3 -1 -12 -2.90 10.40 3 -1 -12 -7.60 7.20 -3 1 12 11.90 9.90 -3 1 12 -7.20 9.20 2 -1 -12 24.00 11.50 2 -1 -12 18.40 11.40 2 -1 -12 28.70 11.60 -2 1 12 25.70 11.00 -2 1 12 14.90 10.50 1 -1 -12 -11.30 10.10 1 -1 -12 -7.30 9.40 1 -1 -12 9.80 11.40 -1 1 12 2.30 10.60 -1 1 12 -10.90 9.80 0 -1 -12 46.30 10.00 0 -1 -12 41.20 12.20 0 -1 -12 32.20 13.20 0 1 12 37.00 10.50 -1 -1 -12 -4.90 6.90 1 1 12 3.50 11.30 -2 -1 -12 3.40 10.60 2 1 12 38.70 10.80 -3 -1 -12 7.90 11.00 3 1 12 0.90 12.10 -4 -1 -12 5.20 11.10 4 1 12 6.20 13.30 -5 -1 -12 -14.30 11.10 5 1 12 -4.00 14.60 5 -2 -12 2.30 13.60 5 -2 -12 15.00 13.10 4 -2 -12 10.80 12.70 4 -2 -12 -10.70 11.50 -4 2 12 -13.60 9.50 3 -2 -12 18.10 13.00 3 -2 -12 9.30 8.90 3 -2 -12 47.20 13.20 -3 2 12 27.70 12.30 -3 2 12 14.90 10.50 2 -2 -12 28.20 11.50 2 -2 -12 25.90 12.00 2 -2 -12 18.30 12.40 -2 2 12 35.10 11.90 -2 2 12 22.70 9.30 1 -2 -12 39.00 10.40 1 -2 -12 58.59 13.40 1 -2 -12 30.10 13.10 -1 2 12 56.89 13.50 0 -2 -12 33.50 11.60 0 -2 -12 37.50 12.70 0 2 12 40.10 13.00 -1 -2 -12 41.50 12.40 1 2 12 27.70 10.30 -2 -2 -12 21.40 11.60 2 2 12 25.00 10.30 -3 -2 -12 17.00 12.10 3 2 12 18.80 13.40 -4 -2 -12 12.30 9.40 4 2 12 1.40 13.80 -5 -2 -12 -6.30 12.60 5 2 12 3.20 15.70 5 -3 -12 6.60 14.20 5 -3 -12 -0.70 13.90 4 -3 -12 5.00 11.70 4 -3 -12 9.60 13.00 -4 3 12 10.20 12.10 3 -3 -12 -0.20 8.60 3 -3 -12 17.80 12.50 -3 3 12 26.50 12.60 2 -3 -12 7.60 8.20 2 -3 -12 -6.70 9.90 -2 3 12 -5.60 8.10 1 -3 -12 19.00 12.20 1 -3 -12 17.60 11.00 -1 3 12 19.10 9.70 0 -3 -12 -1.70 10.10 0 -3 -12 -8.50 10.70 0 3 12 11.90 12.10 -1 -3 -12 22.40 11.50 1 3 12 1.20 9.00 -2 -3 -12 0.30 10.70 2 3 12 -4.70 8.50 -3 -3 -12 9.70 12.10 3 3 12 -9.40 8.90 -4 -3 -12 6.90 11.60 4 3 12 -8.00 9.80 -5 -3 -12 9.30 13.20 5 3 12 -7.80 11.00 4 -4 -12 7.10 12.90 4 -4 -12 -1.60 12.70 -4 4 12 16.40 13.50 3 -4 -12 27.30 13.00 3 -4 -12 46.00 14.80 -3 4 12 -3.60 12.10 2 -4 -12 -13.80 10.90 2 -4 -12 0.50 11.00 -2 4 12 -0.10 11.70 1 -4 -12 43.30 13.70 1 -4 -12 52.99 14.00 -1 4 12 43.60 14.70 0 -4 -12 -9.80 7.50 0 -4 -12 -5.10 10.40 0 4 12 -4.10 12.30 -1 -4 -12 56.89 13.70 1 4 12 36.60 14.70 -2 -4 -12 -24.00 9.80 2 4 12 -1.30 9.50 -3 -4 -12 33.00 12.60 3 4 12 37.30 12.90 -4 -4 -12 -7.40 11.50 4 4 12 8.50 15.20 4 -5 -12 12.60 10.70 4 -5 -12 0.20 13.50 -4 5 12 7.50 10.80 3 -5 -12 18.60 14.20 3 -5 -12 -4.10 12.10 -3 5 12 4.80 13.10 2 -5 -12 -1.90 11.70 2 -5 -12 4.80 12.60 -2 5 12 -6.00 8.90 1 -5 -12 -10.00 11.30 1 -5 -12 -0.90 11.60 -1 5 12 -3.30 9.60 0 -5 -12 2.80 11.70 0 5 12 18.60 13.70 -1 -5 -12 23.30 12.80 1 5 12 13.10 11.00 -2 -5 -12 9.00 11.00 2 5 12 -12.70 13.50 -3 -5 -12 -15.10 11.40 3 5 12 12.10 15.00 -4 -5 -12 18.60 13.10 4 5 12 -5.10 11.60 3 -6 -12 -9.90 12.80 3 -6 -12 16.70 15.00 -3 6 12 7.20 14.90 2 -6 -12 18.60 13.40 2 -6 -12 26.80 14.30 -2 6 12 9.20 11.10 1 -6 -12 14.90 13.40 1 -6 -12 12.80 12.60 -1 6 12 8.10 10.90 0 -6 -12 39.80 14.20 0 6 12 22.70 11.80 -1 -6 -12 8.50 12.70 1 6 12 28.80 16.30 -2 -6 -12 52.09 14.90 2 6 12 9.90 15.30 -3 -6 -12 19.70 13.50 3 6 12 11.10 16.70 2 -7 -12 20.60 15.10 2 -7 -12 -4.80 9.60 -2 7 12 7.10 11.60 1 -7 -12 -1.10 13.10 1 -7 -12 12.40 10.30 -1 7 12 -15.30 9.70 0 -7 -12 14.70 13.90 0 7 12 3.90 11.30 -1 -7 -12 6.00 12.80 1 7 12 23.80 17.10 -2 -7 -12 2.20 13.00 2 7 12 3.10 17.00 2 6 -13 10.40 12.40 1 6 -13 18.60 12.60 0 6 -13 14.00 12.30 -1 6 -13 21.70 13.20 -2 6 -13 -1.40 12.70 2 -6 13 25.70 15.30 3 5 -13 13.10 14.20 3 5 -13 11.70 11.00 2 5 -13 13.10 10.20 2 5 -13 5.10 10.20 1 5 -13 11.90 9.20 1 5 -13 22.10 11.60 0 5 -13 9.90 12.20 0 -5 13 9.70 10.80 -1 5 -13 23.80 11.70 1 -5 13 15.90 13.20 -2 5 -13 18.80 12.50 2 -5 13 44.70 16.10 -3 5 -13 6.70 10.80 3 -5 13 -0.80 15.60 4 4 -13 10.60 13.80 3 4 -13 -9.70 9.30 3 4 -13 -2.40 9.60 2 4 -13 31.80 10.70 2 4 -13 22.90 10.90 1 4 -13 -10.00 10.50 1 4 -13 -4.30 8.00 -1 -4 13 4.80 9.60 0 4 -13 31.70 12.10 0 -4 13 19.80 11.80 -1 4 -13 -3.70 11.30 1 -4 13 -13.00 11.40 -2 4 -13 23.70 10.60 2 -4 13 11.20 13.70 -3 4 -13 7.20 12.80 3 -4 13 2.20 10.60 4 3 -13 13.50 12.50 4 3 -13 20.00 12.40 3 3 -13 -13.70 9.60 3 3 -13 3.00 9.80 2 3 -13 42.90 12.30 2 3 -13 27.40 12.40 1 3 -13 2.60 10.20 1 3 -13 -4.80 9.30 -1 -3 13 5.60 9.90 0 3 -13 47.30 13.10 0 -3 13 62.39 12.90 0 -3 13 43.70 12.80 0 -3 13 42.00 11.60 -1 3 -13 8.10 12.00 1 -3 13 -9.40 9.00 1 -3 13 -1.40 11.40 -2 3 -13 44.00 11.70 2 -3 13 19.60 13.70 -3 3 -13 -3.50 12.20 3 -3 13 -0.80 14.40 -4 3 -13 26.30 14.60 4 -3 13 -2.10 15.00 4 2 -13 0.40 12.80 4 2 -13 -12.50 11.30 3 2 -13 16.20 12.10 3 2 -13 12.90 11.00 2 2 -13 6.90 10.90 2 2 -13 41.60 11.70 -2 -2 13 35.10 10.70 1 2 -13 29.30 10.60 1 2 -13 13.00 10.50 -1 -2 13 2.80 9.10 -1 -2 13 25.90 12.10 0 2 -13 33.50 13.20 0 2 -13 40.10 13.00 0 2 -13 44.20 11.20 0 -2 13 39.80 12.80 0 -2 13 45.40 11.90 -1 2 -13 28.90 12.60 1 -2 13 8.00 11.30 -2 2 -13 47.20 13.80 2 -2 13 14.00 10.80 -3 2 -13 -1.50 12.40 3 -2 13 8.70 10.20 -4 2 -13 -6.10 12.60 4 -2 13 1.50 10.80 4 1 -13 -2.50 11.60 4 1 -13 -20.00 12.20 3 1 -13 -0.40 11.10 3 1 -13 27.10 11.50 2 1 -13 -6.30 10.70 2 1 -13 8.30 10.20 -2 -1 13 0.90 9.60 1 1 -13 57.29 12.00 1 1 -13 26.10 11.20 1 1 -13 50.59 12.80 -1 -1 13 20.90 11.30 -1 -1 13 33.70 11.60 0 1 -13 -2.70 8.70 0 1 -13 -11.30 11.50 0 1 -13 5.20 10.50 0 -1 13 6.80 11.40 -1 1 -13 41.70 13.10 1 -1 13 20.60 12.30 -2 1 -13 10.50 12.30 2 -1 13 18.60 13.30 -3 1 -13 23.90 13.20 3 -1 13 0.50 13.40 -4 1 -13 -4.80 9.20 4 -1 13 0.90 14.10 4 0 -13 -1.70 11.70 4 0 -13 -4.90 12.80 3 0 -13 41.20 11.30 3 0 -13 36.30 12.80 -3 0 13 25.80 11.30 2 0 -13 11.50 11.10 2 0 -13 -5.00 10.90 -2 0 13 -1.80 10.00 -2 0 13 4.80 10.40 1 0 -13 68.09 13.20 1 0 -13 48.00 12.90 1 0 -13 46.00 13.40 -1 0 13 56.19 12.40 -1 0 13 48.30 13.80 0 0 -13 -8.80 9.60 0 0 -13 21.10 11.50 0 0 13 -7.90 10.70 -1 0 -13 57.39 13.30 1 0 13 36.80 13.50 -2 0 -13 10.50 9.10 2 0 13 2.20 9.70 -3 0 -13 17.00 10.20 3 0 13 32.10 14.80 -4 0 -13 -0.90 12.60 4 0 13 -2.40 13.90 4 -1 -13 -1.20 11.90 4 -1 -13 -2.70 9.50 3 -1 -13 -2.30 11.50 3 -1 -13 40.20 13.40 -3 1 13 32.40 12.70 2 -1 -13 14.90 13.00 2 -1 -13 20.70 9.80 2 -1 -13 6.90 12.40 -2 1 13 17.80 10.90 -2 1 13 -2.10 10.60 1 -1 -13 24.90 12.20 1 -1 -13 19.80 12.00 -1 1 13 23.80 9.60 0 -1 -13 9.60 10.40 0 -1 -13 -6.50 10.60 0 1 13 11.50 8.60 -1 -1 -13 30.00 13.30 1 1 13 20.30 13.00 -2 -1 -13 12.00 12.00 2 1 13 -5.90 11.90 -3 -1 -13 24.40 13.00 3 1 13 5.20 13.50 -4 -1 -13 10.90 12.90 4 1 13 -11.90 13.50 4 -2 -13 -7.10 9.40 4 -2 -13 6.10 13.10 3 -2 -13 2.10 12.40 3 -2 -13 -2.50 12.90 -3 2 13 6.00 11.40 2 -2 -13 31.90 13.50 2 -2 -13 22.60 13.00 -2 2 13 20.50 13.00 1 -2 -13 31.10 12.10 1 -2 -13 15.80 9.70 -1 2 13 17.10 13.60 0 -2 -13 48.70 11.20 0 -2 -13 35.00 13.90 0 2 13 19.70 13.00 -1 -2 -13 17.30 12.50 1 2 13 21.80 11.00 -2 -2 -13 24.90 13.10 2 2 13 28.30 14.60 -3 -2 -13 10.60 13.00 3 2 13 11.20 13.70 -4 -2 -13 3.50 12.10 4 2 13 5.20 11.30 4 -3 -13 4.40 10.20 4 -3 -13 12.10 14.00 -4 3 13 32.70 13.80 3 -3 -13 7.50 13.20 3 -3 -13 3.30 12.70 -3 3 13 0.40 12.00 2 -3 -13 33.10 13.80 2 -3 -13 48.80 14.10 -2 3 13 19.90 14.00 1 -3 -13 -5.90 11.90 1 -3 -13 22.60 12.80 -1 3 13 12.60 13.30 0 -3 -13 41.20 14.60 0 -3 -13 43.80 14.10 0 3 13 54.69 13.20 -1 -3 -13 -2.00 12.00 1 3 13 1.20 13.20 -2 -3 -13 36.30 13.60 2 3 13 44.10 13.10 -3 -3 -13 -0.50 8.80 3 3 13 -11.70 13.30 -4 -3 -13 2.80 12.90 4 3 13 43.30 17.60 4 -4 -13 -8.50 9.60 4 -4 -13 -7.50 13.60 -4 4 13 22.30 14.90 3 -4 -13 15.90 14.10 3 -4 -13 8.10 13.30 -3 4 13 -9.10 12.90 2 -4 -13 9.10 13.20 2 -4 -13 25.90 13.50 -2 4 13 16.40 11.00 1 -4 -13 10.10 13.20 1 -4 -13 0.80 11.80 -1 4 13 -4.20 9.20 0 -4 -13 27.70 10.50 0 -4 -13 20.80 13.10 0 4 13 26.10 11.80 -1 -4 -13 -2.70 8.60 1 4 13 15.50 14.40 -2 -4 -13 29.20 12.90 2 4 13 -1.00 10.40 -3 -4 -13 -9.70 12.10 3 4 13 21.90 12.50 3 -5 -13 28.10 15.00 3 -5 -13 21.60 14.80 -3 5 13 -5.00 14.20 2 -5 -13 24.00 13.80 2 -5 -13 3.40 10.20 -2 5 13 16.90 14.70 1 -5 -13 26.10 14.30 1 -5 -13 7.90 12.70 -1 5 13 16.70 15.60 0 -5 -13 30.30 14.20 0 5 13 25.00 15.30 -1 -5 -13 29.00 14.10 1 5 13 14.50 11.90 -2 -5 -13 3.80 13.30 2 5 13 8.50 15.30 -3 -5 -13 1.50 12.60 3 5 13 24.50 17.40 2 -6 -13 -26.60 12.90 2 -6 -13 5.50 11.10 -2 6 13 22.30 16.00 1 -6 -13 11.20 14.20 1 -6 -13 10.70 13.50 -1 6 13 30.80 16.50 0 -6 -13 12.70 14.30 0 6 13 32.20 17.20 -1 -6 -13 -12.90 12.70 1 6 13 24.50 13.60 -2 -6 -13 27.30 14.60 2 6 13 -6.90 16.70 1 5 -14 27.00 13.40 0 5 -14 14.30 12.60 -1 5 -14 15.80 13.60 2 4 -14 -11.50 11.00 2 4 -14 -14.70 9.60 1 4 -14 -5.80 11.50 1 4 -14 8.90 10.30 0 4 -14 18.10 13.20 -1 4 -14 3.90 12.20 1 -4 14 4.50 13.50 -2 4 -14 -13.10 9.10 2 -4 14 -7.20 14.10 3 3 -14 37.00 13.10 3 3 -14 0.70 13.00 2 3 -14 -13.30 11.40 2 3 -14 6.10 12.00 1 3 -14 47.00 11.80 1 3 -14 38.20 13.30 0 3 -14 7.20 12.30 0 -3 14 9.20 12.10 -1 3 -14 13.40 12.70 1 -3 14 23.50 14.40 -2 3 -14 19.10 13.20 2 -3 14 6.10 10.80 -3 3 -14 30.00 15.70 3 -3 14 31.20 17.30 3 2 -14 13.40 12.20 3 2 -14 0.00 11.50 2 2 -14 18.70 12.00 2 2 -14 8.20 11.80 1 2 -14 -11.80 9.60 1 2 -14 5.40 11.20 -1 -2 14 21.80 12.00 0 2 -14 7.90 12.50 0 -2 14 7.30 12.00 -1 2 -14 0.00 8.80 1 -2 14 -4.60 12.80 -2 2 -14 20.50 14.00 2 -2 14 27.50 15.00 -3 2 -14 -0.60 13.40 3 -2 14 13.70 11.80 3 1 -14 -0.70 12.00 3 1 -14 -1.70 12.70 2 1 -14 6.60 12.10 2 1 -14 44.90 14.80 -2 -1 14 40.20 12.80 1 1 -14 38.40 13.50 1 1 -14 4.80 11.30 -1 -1 14 4.90 11.50 0 1 -14 80.39 16.00 0 -1 14 63.29 15.50 -1 1 -14 -4.10 11.40 1 -1 14 9.10 9.80 -2 1 -14 44.20 14.50 2 -1 14 38.00 12.70 -3 1 -14 -4.20 13.20 3 -1 14 -1.60 10.50 3 0 -14 -14.30 11.60 3 0 -14 -21.60 12.00 2 0 -14 -1.00 8.80 2 0 -14 26.60 13.40 -2 0 14 29.80 12.80 1 0 -14 1.60 12.20 1 0 -14 -6.20 10.80 -1 0 14 -5.70 11.60 0 0 -14 1.80 10.60 0 0 -14 -4.10 11.30 0 0 14 10.40 13.20 -1 0 -14 19.50 13.40 1 0 14 26.90 14.40 -2 0 -14 34.40 14.50 2 0 14 16.00 14.60 -3 0 -14 -8.00 11.40 3 0 14 1.60 14.30 3 -1 -14 22.90 13.50 3 -1 -14 -15.30 11.50 2 -1 -14 16.80 13.20 2 -1 -14 32.90 14.00 -2 1 14 41.00 14.50 1 -1 -14 13.20 12.10 1 -1 -14 22.00 13.50 -1 1 14 4.30 12.60 0 -1 -14 47.90 13.80 0 -1 -14 41.40 14.60 0 1 14 63.69 13.80 -1 -1 -14 1.70 12.20 1 1 14 10.00 13.10 -2 -1 -14 45.60 14.40 2 1 14 10.30 14.30 -3 -1 -14 -1.50 9.40 3 1 14 29.10 15.80 3 -2 -14 13.00 10.40 3 -2 -14 -8.30 12.40 -3 2 14 21.50 13.80 2 -2 -14 2.10 9.80 2 -2 -14 10.00 13.10 -2 2 14 -2.10 13.00 1 -2 -14 3.80 11.70 1 -2 -14 4.20 12.50 -1 2 14 18.00 10.70 0 -2 -14 4.30 13.00 0 -2 -14 12.90 9.90 0 2 14 7.50 10.40 -1 -2 -14 2.10 12.40 1 2 14 19.50 11.20 -2 -2 -14 -0.10 12.60 2 2 14 15.40 14.70 -3 -2 -14 0.80 11.90 3 2 14 5.30 11.40 3 -3 -14 10.00 14.10 3 -3 -14 33.50 15.40 -3 3 14 22.40 11.70 2 -3 -14 21.90 14.40 2 -3 -14 -12.10 13.30 -2 3 14 -4.30 13.80 1 -3 -14 2.50 9.40 1 -3 -14 36.30 15.10 -1 3 14 16.30 14.10 0 -3 -14 4.90 9.90 0 3 14 8.70 10.70 -1 -3 -14 44.40 15.20 1 3 14 7.70 14.70 -2 -3 -14 -8.20 12.20 2 3 14 6.80 15.20 -3 -3 -14 26.90 14.70 3 3 14 24.20 16.80 2 -4 -14 1.80 13.10 2 -4 -14 -5.90 13.10 -2 4 14 -4.60 14.20 1 -4 -14 14.40 11.20 1 -4 -14 33.30 14.70 -1 4 14 5.90 14.80 0 -4 -14 -0.10 13.10 0 4 14 13.80 15.40 -1 -4 -14 2.10 10.10 1 4 14 -12.90 13.80 -2 -4 -14 8.10 14.00 2 4 14 7.20 15.10 1 -5 -14 1.20 15.10 1 -5 -14 18.20 14.50 -1 5 14 28.80 16.70 0 -5 -14 5.10 13.70 0 5 14 -2.50 11.30 -1 -5 -14 -14.40 13.80 1 5 14 12.80 16.60 1 3 -15 7.80 13.10 1 3 -15 3.00 12.40 0 3 -15 30.70 14.90 -1 3 -15 4.10 13.80 1 -3 15 14.50 15.10 2 2 -15 -12.00 11.80 2 2 -15 0.30 12.40 1 2 -15 -6.50 11.80 1 2 -15 1.80 11.40 0 2 -15 0.00 12.90 0 -2 15 -17.00 12.70 -1 2 -15 -19.10 12.90 1 -2 15 9.80 13.80 2 1 -15 8.10 13.50 2 1 -15 6.40 13.80 1 1 -15 72.39 16.80 1 1 -15 37.00 13.50 -1 -1 15 57.39 15.60 0 1 -15 15.10 14.10 0 -1 15 1.20 9.80 -1 1 -15 58.79 16.30 1 -1 15 37.40 16.00 -2 1 -15 2.90 14.00 2 -1 15 30.60 16.80 2 0 -15 4.40 13.70 2 0 -15 12.40 13.90 1 0 -15 -1.60 12.70 1 0 -15 6.50 11.80 -1 0 15 11.80 13.40 0 0 -15 -1.50 12.50 0 0 15 -0.80 13.40 -1 0 -15 -12.00 12.90 1 0 15 -21.10 13.40 -2 0 -15 4.10 10.80 2 0 15 -16.30 14.10 2 -1 -15 27.70 15.80 2 -1 -15 12.50 14.80 -2 1 15 15.90 10.90 1 -1 -15 36.50 16.10 1 -1 -15 47.60 12.40 -1 1 15 28.90 15.80 0 -1 -15 39.70 15.10 0 1 15 20.30 14.90 -1 -1 -15 55.29 16.10 1 1 15 76.49 15.70 -2 -1 -15 2.30 14.50 2 1 15 16.20 12.30 2 -2 -15 15.20 15.80 2 -2 -15 7.30 14.00 -2 2 15 -1.80 14.00 1 -2 -15 -23.00 13.50 1 -2 -15 -24.60 12.10 -1 2 15 -15.60 13.80 0 -2 -15 -12.10 12.80 0 2 15 -0.50 14.60 -1 -2 -15 -14.10 12.80 1 2 15 1.40 14.80 1 -3 -15 1.50 11.10 1 -3 -15 -15.10 14.30 -1 3 15 -1.40 15.90 0 -3 -15 43.80 14.00 0 3 15 44.20 18.10 -1 -3 -15 5.40 15.10 1 3 15 9.40 16.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 72311 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.2465(12) 0.4847(10) 0.3548(8) 0.070(3) Uani 1 1 d . . . . . H2 H 0.2440 0.5592 0.3147 0.084 Uiso 1 1 calc R U . . . C3 C 0.2501(12) 0.4870(9) 0.4586(8) 0.063(3) Uani 1 1 d . . . . . C3A C 0.2504(12) 0.3611(9) 0.5029(7) 0.054(2) Uani 1 1 d . . . . . C4 C 0.254(2) 0.3342(10) 0.6176(7) 0.104(2) Uani 1 1 d . . . . . H4A H 0.3658 0.3687 0.6477 0.124 Uiso 1 1 calc R U . . . H4B H 0.1517 0.3787 0.6489 0.124 Uiso 1 1 calc R U . . . C5 C 0.242(2) 0.1963(10) 0.6418(8) 0.104(2) Uani 1 1 d D . . . . H5A H 0.3240 0.1819 0.7002 0.124 Uiso 1 1 calc R U . . . H5B H 0.1188 0.1819 0.6665 0.124 Uiso 1 1 calc R U . . . C6 C 0.275(2) 0.1005(10) 0.5738(7) 0.104(2) Uani 1 1 d D . . . . H6 H 0.4092 0.1025 0.5782 0.124 Uiso 1 1 calc R U . . . C7 C 0.254(2) 0.1242(12) 0.4612(9) 0.104(2) Uani 1 1 d . . . . . C7A C 0.2502(12) 0.2607(9) 0.4352(6) 0.054(2) Uani 1 1 d . . . . . C8 C 0.2513(14) 0.6106(10) 0.5211(9) 0.081(3) Uani 1 1 d . . . . . H8A H 0.2540 0.5901 0.5933 0.121 Uiso 1 1 calc R U . . . H8B H 0.3578 0.6605 0.5046 0.121 Uiso 1 1 calc R U . . . H8C H 0.1430 0.6597 0.5048 0.121 Uiso 1 1 calc R U . . . C9 C 0.248(2) -0.0441(11) 0.6031(9) 0.149(6) Uani 1 1 d . . . . . H9A H 0.2781 -0.0976 0.5454 0.223 Uiso 1 1 calc R U . . . H9B H 0.3264 -0.0653 0.6608 0.223 Uiso 1 1 calc R U . . . H9C H 0.1226 -0.0584 0.6211 0.223 Uiso 1 1 calc R U . . . O1 O 0.2511(11) 0.0401(7) 0.3960(5) 0.093(2) Uani 1 1 d . . . . . Se1 Se 0.24708(15) 0.32054(10) 0.29873(7) 0.0710(5) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C2 0.068(7) 0.069(7) 0.072(7) 0.007(5) 0.002(5) 0.001(5) C3 0.049(6) 0.069(7) 0.071(7) -0.010(5) -0.004(5) -0.001(5) C3A 0.042(5) 0.063(6) 0.056(5) -0.003(4) 0.002(4) -0.001(4) C4 0.175(7) 0.084(4) 0.052(3) 0.004(3) -0.001(4) 0.000(4) C5 0.175(7) 0.084(4) 0.052(3) 0.004(3) -0.001(4) 0.000(4) C6 0.175(7) 0.084(4) 0.052(3) 0.004(3) -0.001(4) 0.000(4) C7 0.175(7) 0.084(4) 0.052(3) 0.004(3) -0.001(4) 0.000(4) C7A 0.063(6) 0.058(5) 0.040(4) 0.001(5) -0.003(4) -0.005(5) C8 0.061(7) 0.078(7) 0.103(8) -0.031(6) -0.002(6) -0.001(6) C9 0.29(2) 0.074(8) 0.078(8) 0.036(7) 0.018(10) -0.006(11) O1 0.150(7) 0.066(4) 0.063(4) -0.011(4) 0.004(4) -0.001(5) Se1 0.0938(9) 0.0763(7) 0.0428(5) 0.0026(5) 0.0005(5) -0.0003(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C3 C2 Se1 114.1(8) . . ? C3 C2 H2 122.9 . . ? Se1 C2 H2 122.9 . . ? C2 C3 C3A 112.7(9) . . ? C2 C3 C8 123.3(10) . . ? C3A C3 C8 124.0(9) . . ? C7A C3A C3 116.1(8) . . ? C7A C3A C4 119.6(8) . . ? C3 C3A C4 124.3(8) . . ? C5 C4 C3A 112.9(9) . . ? C5 C4 H4A 109.0 . . ? C3A C4 H4A 109.0 . . ? C5 C4 H4B 109.0 . . ? C3A C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C6 C5 C4 124.4(10) . . ? C6 C5 H5A 106.2 . . ? C4 C5 H5A 106.2 . . ? C6 C5 H5B 106.2 . . ? C4 C5 H5B 106.2 . . ? H5A C5 H5B 106.4 . . ? C5 C6 C7 120.2(11) . . ? C5 C6 C9 121.4(10) . . ? C7 C6 C9 112.8(10) . . ? C5 C6 H6 97.9 . . ? C7 C6 H6 97.9 . . ? C9 C6 H6 97.9 . . ? O1 C7 C7A 122.5(9) . . ? O1 C7 C6 124.4(11) . . ? C7A C7 C6 113.0(10) . . ? C3A C7A C7 126.4(8) . . ? C3A C7A Se1 110.8(7) . . ? C7 C7A Se1 122.7(7) . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C2 Se1 C7A 86.2(4) . . ? 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 C2 C3 1.346(13) . ? C2 Se1 1.849(10) . ? C2 H2 0.9300 . ? C3 C3A 1.425(12) . ? C3 C8 1.515(13) . ? C3A C7A 1.361(11) . ? C3A C4 1.513(12) . ? C4 C5 1.465(13) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.353(11) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.485(13) . ? C6 C9 1.558(14) . ? C6 H6 0.9800 . ? C7 O1 1.214(12) . ? C7 C7A 1.453(15) . ? C7A Se1 1.874(8) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ?