#------------------------------------------------------------------------------ #$Date: 2024-03-29 04:22:03 +0200 (Fri, 29 Mar 2024) $ #$Revision: 290709 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248364.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_7248364 loop_ _publ_author_name 'Mukhtar, Asma' 'Hussain, Arif' 'Younas, Faiza' 'Yousuf, Sammer' 'Saeed, Muhammad' _publ_section_title ; Facile synthesis of substituted 2-aroylbenzo[b]thiophen-3-ols to form novel triazole hybrids using click chemistry ; _journal_issue 15 _journal_name_full 'RSC Advances' _journal_page_first 10270 _journal_page_last 10279 _journal_paper_doi 10.1039/D4RA01146E _journal_volume 14 _journal_year 2024 _chemical_formula_sum 'C16 H9 F3 O2 S' _chemical_formula_weight 322.29 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2023-09-25 deposited with the CCDC. 2024-03-15 downloaded from the CCDC. ; _cell_angle_alpha 85.588(4) _cell_angle_beta 81.019(4) _cell_angle_gamma 83.178(4) _cell_formula_units_Z 2 _cell_length_a 6.5671(10) _cell_length_b 7.2171(11) _cell_length_c 14.364(2) _cell_measurement_reflns_used 9864 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 68.59 _cell_measurement_theta_min 3.12 _cell_volume 666.50(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_unetI/netI 0.0228 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15239 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.185 _diffrn_reflns_theta_min 3.120 _exptl_absorpt_coefficient_mu 2.556 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour Colorles _exptl_crystal_density_diffrn 1.606 _exptl_crystal_description Block _exptl_crystal_F_000 328 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.100 _exptl_transmission_factor_max 0.7840 _exptl_transmission_factor_min 0.5140 _refine_diff_density_max 0.497 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.154 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.275 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 203 _refine_ls_number_reflns 2413 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.275 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0410 _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^)+(0.0746P)^2^+0.3694P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1305 _refine_ls_wR_factor_ref 0.1316 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2363 _reflns_number_total 2413 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra01146e2.cif _cod_data_source_block BTP4CF3_0m _cod_original_cell_volume 666.48(17) _cod_database_code 7248364 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.514 _shelx_estimated_absorpt_t_max 0.784 _shelx_res_file ; TITL BTP4CF3_0m_a.res in P-1 BTP4CF3_0m.res created by SHELXL-2016/6 at 14:53:49 on 19-Aug-2023 CELL 1.54178 6.5671 7.2171 14.3637 85.588 81.019 83.178 ZERR 2.00 0.0010 0.0011 0.0021 0.004 0.004 0.004 LATT 1 SFAC C H O F S UNIT 32 18 4 6 2 LIST 4 TEMP -173.340 SIZE 0.100 0.220 0.300 ACTA L.S. 4 FMAP 2 PLAN -3 0 0.00 HTAB HTAB O1 O2 BOND $H CONF WGHT 0.074600 0.369400 FVAR 1.22085 S1 5 0.330579 0.828457 0.505693 11.00000 0.01176 0.01982 = 0.01390 -0.00240 -0.00068 -0.00477 F1 4 0.562043 0.786412 -0.029826 11.00000 0.02867 0.06738 = 0.01462 0.00701 -0.00060 -0.00273 O1 3 -0.229316 0.680266 0.565608 11.00000 0.01168 0.01952 = 0.02007 -0.00071 0.00028 -0.00333 C1 1 0.241502 0.816866 0.626427 11.00000 0.01764 0.01258 = 0.01542 -0.00191 -0.00048 0.00194 H1 2 -0.246806 0.675411 0.505382 11.00000 0.04063 F2 4 0.731880 0.547500 0.028602 11.00000 0.05487 0.03316 = 0.03126 -0.00379 0.01955 0.00933 O2 3 -0.128430 0.691606 0.382718 11.00000 0.01250 0.01862 = 0.01914 -0.00072 -0.00326 -0.00256 C2 1 0.349486 0.852747 0.698177 11.00000 0.01749 0.01967 = 0.02025 -0.00474 -0.00372 0.00167 AFIX 43 H2 2 0.483103 0.894952 0.683910 11.00000 -1.20000 AFIX 0 F3 4 0.797143 0.821712 0.052083 11.00000 0.03029 0.06866 = 0.02304 -0.01051 0.00812 -0.02690 C3 1 0.256565 0.825155 0.790685 11.00000 0.02595 0.02465 = 0.01754 -0.00663 -0.00686 0.00676 AFIX 43 H3 2 0.328484 0.847902 0.840434 11.00000 -1.20000 AFIX 0 C4 1 0.058523 0.764340 0.812819 11.00000 0.02978 0.02286 = 0.01425 -0.00228 0.00332 0.00403 AFIX 43 H4 2 -0.000296 0.744654 0.877063 11.00000 -1.20000 AFIX 0 C5 1 -0.051690 0.732828 0.742359 11.00000 0.02022 0.01669 = 0.01806 -0.00064 0.00370 0.00181 AFIX 43 H5 2 -0.186745 0.693838 0.757337 11.00000 -1.20000 AFIX 0 C6 1 0.040827 0.759848 0.647488 11.00000 0.01646 0.01126 = 0.01668 -0.00220 -0.00152 0.00173 C7 1 -0.039237 0.731460 0.562983 11.00000 0.01284 0.00913 = 0.01956 -0.00081 -0.00094 0.00048 C8 1 0.099480 0.757527 0.481260 11.00000 0.01190 0.01271 = 0.01620 -0.00024 -0.00114 -0.00132 C9 1 0.050186 0.723883 0.389327 11.00000 0.01297 0.01034 = 0.01846 0.00133 -0.00254 -0.00119 C10 1 0.209249 0.723983 0.302342 11.00000 0.01420 0.01174 = 0.01667 -0.00154 -0.00096 -0.00416 C11 1 0.140533 0.780332 0.216297 11.00000 0.01424 0.01735 = 0.02095 0.00142 -0.00461 -0.00079 AFIX 43 H11 2 -0.002429 0.818904 0.214845 11.00000 -1.20000 AFIX 0 C12 1 0.279339 0.780449 0.132910 11.00000 0.02018 0.02129 = 0.01616 0.00267 -0.00514 -0.00215 AFIX 43 H12 2 0.232696 0.821315 0.074617 11.00000 -1.20000 REM ##### REM ##### AFIX 0 C13 1 0.487880 0.719948 0.135659 11.00000 0.01755 0.01628 = 0.01584 -0.00141 -0.00017 -0.00337 C14 1 0.557448 0.660284 0.220663 11.00000 0.01432 0.01710 = 0.01873 -0.00316 -0.00183 -0.00128 AFIX 43 H14 2 0.699749 0.618106 0.221764 11.00000 -1.20000 AFIX 0 C15 1 0.418075 0.662600 0.303948 11.00000 0.01629 0.01466 = 0.01453 -0.00115 -0.00324 -0.00213 AFIX 43 H15 2 0.465188 0.622229 0.362196 11.00000 -1.20000 AFIX 0 C16 1 0.642520 0.718358 0.046886 11.00000 0.02028 0.02765 = 0.01463 -0.00136 -0.00155 -0.00432 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM BTP4CF3_0m_a.res in P-1 REM R1 = 0.0410 for 2363 Fo > 4sig(Fo) and 0.0418 for all 2413 data REM 203 parameters refined using 0 restraints END WGHT 0.0746 0.3694 REM Instructions for potential hydrogen bonds HTAB O1 O2 REM Highest difference peak 0.497, deepest hole -0.605, 1-sigma level 0.154 Q1 1 -0.3960 0.7969 0.5632 11.00000 0.05 0.50 Q2 1 0.0650 0.9855 0.6569 11.00000 0.05 0.46 Q3 1 0.3092 0.7046 0.3105 11.00000 0.05 0.43 ; _shelx_res_checksum 55465 _shelx_hkl_file ; -1 0 0 144.69 6.70 1 0 0 156.58 6.80 1 0 0 146.99 6.70 1 0 0 154.98 6.70 -2 0 0 762.82 35.70 2 0 0 791.52 34.30 2 0 0 782.72 34.40 2 0 0 822.12 34.40 2 0 0 767.02 34.50 3 0 0 212.78 9.20 3 0 0 197.28 9.20 3 0 0 209.38 9.50 3 0 0 196.98 9.20 -4 0 0 263.27 12.70 -4 0 0 257.67 17.00 4 0 0 274.37 12.30 4 0 0 287.07 12.40 -5 0 0 20.20 2.80 -5 0 0 19.80 11.40 -5 0 0 22.40 3.20 5 0 0 22.10 3.20 5 0 0 17.70 2.40 5 0 0 19.40 2.50 5 0 0 19.50 2.50 5 0 0 24.60 3.90 5 0 0 17.80 2.50 5 0 0 18.60 3.40 5 0 0 21.80 2.90 5 0 0 23.00 2.20 5 0 0 22.00 3.70 5 0 0 21.90 2.90 5 0 0 17.40 3.00 -6 0 0 2.30 2.10 -6 0 0 -1.20 2.50 6 0 0 0.90 2.10 6 0 0 2.80 1.20 6 0 0 3.20 1.30 6 0 0 -0.80 2.20 6 0 0 2.10 1.30 6 0 0 0.50 1.70 7 0 0 111.59 5.40 7 0 0 112.69 5.50 7 0 0 113.79 5.60 7 0 0 111.39 5.40 7 -1 0 134.39 6.30 7 -1 0 136.99 6.30 7 -1 0 134.49 6.40 6 -1 0 147.39 7.20 6 -1 0 156.18 7.20 6 -1 0 150.68 7.20 6 -1 0 144.59 7.50 6 -1 0 157.88 7.40 -6 1 0 151.98 7.30 5 -1 0 44.70 3.00 5 -1 0 46.60 4.60 5 -1 0 35.70 3.30 5 -1 0 45.60 4.00 5 -1 0 44.10 3.80 5 -1 0 47.00 4.90 5 -1 0 52.89 3.20 5 -1 0 43.50 3.40 5 -1 0 43.40 3.00 5 -1 0 42.70 3.70 5 -1 0 42.70 4.00 -5 1 0 46.50 3.60 -5 1 0 47.50 4.80 -5 1 0 41.80 2.90 4 -1 0 2332.17 105.69 4 -1 0 2643.74 105.99 4 -1 0 2762.52 106.39 4 -1 0 2646.84 105.99 4 -1 0 2228.78 105.59 -4 1 0 2271.27 108.49 -4 1 0 2265.37 105.69 -4 1 0 2201.18 105.79 3 -1 0 336.87 15.20 3 -1 0 351.26 15.10 3 -1 0 367.96 15.20 -3 1 0 314.07 16.90 -3 1 0 321.47 15.20 2 -1 0 11.50 0.80 2 -1 0 12.50 1.00 2 -1 0 11.60 0.90 -2 1 0 8.80 1.00 1 -1 0 1478.35 65.69 -1 1 0 1506.95 65.79 -1 1 0 1541.95 65.79 0 -1 0 13.40 1.60 0 -1 0 16.10 0.80 0 1 0 17.90 0.80 0 1 0 15.50 0.80 0 1 0 15.50 0.80 -1 -1 0 1100.89 48.20 1 1 0 1076.69 47.60 1 1 0 1079.59 47.50 1 1 0 1107.39 47.60 -2 -1 0 461.25 21.90 2 1 0 487.75 21.20 2 1 0 494.55 21.50 2 1 0 491.35 21.30 -3 -1 0 84.29 8.40 -3 -1 0 101.69 6.00 3 1 0 108.89 4.90 3 1 0 104.19 4.80 3 1 0 115.49 5.20 -4 -1 0 1074.59 52.29 -4 -1 0 1205.58 53.09 4 1 0 1228.98 52.79 4 1 0 1256.07 52.39 -5 -1 0 148.39 7.70 -5 -1 0 166.38 8.80 5 1 0 159.88 8.00 5 1 0 159.38 7.70 5 1 0 152.98 7.50 5 1 0 144.49 8.50 5 1 0 163.78 7.90 5 1 0 159.68 7.80 5 1 0 156.58 7.80 5 1 0 158.08 7.40 -6 -1 0 83.39 5.10 -6 -1 0 84.49 5.90 6 1 0 84.89 4.50 6 1 0 76.29 4.80 6 1 0 88.29 4.50 6 1 0 84.39 4.30 6 1 0 85.79 5.00 -7 -1 0 1.20 2.50 7 1 0 2.30 1.10 7 1 0 2.50 1.00 7 1 0 3.20 1.60 7 1 0 4.10 2.40 7 1 0 3.00 1.40 7 -2 0 42.60 2.40 7 -2 0 43.90 2.40 7 -2 0 40.00 2.80 7 -2 0 39.80 2.40 6 -2 0 31.40 2.20 6 -2 0 29.80 2.80 6 -2 0 27.20 2.30 6 -2 0 27.50 2.60 -6 2 0 27.40 6.60 -6 2 0 31.60 2.80 5 -2 0 88.39 4.60 5 -2 0 89.89 4.90 5 -2 0 83.19 5.60 5 -2 0 86.29 4.60 5 -2 0 86.09 5.50 5 -2 0 84.59 5.10 5 -2 0 85.39 4.70 -5 2 0 99.39 5.60 -5 2 0 90.69 6.10 4 -2 0 826.32 36.60 4 -2 0 841.02 36.10 4 -2 0 810.42 36.10 4 -2 0 855.21 36.40 4 -2 0 787.72 36.40 4 -2 0 813.92 36.10 4 -2 0 817.72 36.30 4 -2 0 799.32 36.20 -4 2 0 824.12 36.50 -4 2 0 798.12 35.90 -4 2 0 850.01 36.40 3 -2 0 161.88 7.60 3 -2 0 158.28 7.40 -3 2 0 152.38 7.50 -3 2 0 166.78 7.40 -3 2 0 152.28 7.10 2 -2 0 7.10 1.00 2 -2 0 6.00 0.90 -2 2 0 7.10 0.80 -2 2 0 6.60 0.80 -2 2 0 6.80 1.20 -1 2 0 5450.96 240.38 -1 -2 0 1339.07 66.59 -1 -2 0 1611.64 64.99 1 2 0 1457.25 63.99 1 2 0 1451.15 63.89 -2 -2 0 1112.99 48.70 -2 -2 0 1203.28 49.80 -2 -2 0 1003.20 51.99 2 2 0 1135.29 48.80 2 2 0 1096.59 48.60 -3 -2 0 300.67 18.00 -3 -2 0 288.57 13.70 -3 -2 0 302.37 14.80 3 2 0 308.87 13.50 3 2 0 303.67 13.80 -4 -2 0 812.72 37.30 -4 -2 0 781.32 36.00 -4 -2 0 797.62 41.30 4 2 0 820.22 36.50 4 2 0 915.41 36.50 4 2 0 797.92 35.90 4 2 0 781.52 36.00 -5 -2 0 127.69 7.30 -5 -2 0 125.39 6.80 -5 -2 0 147.99 8.50 -5 -2 0 112.99 16.50 5 2 0 131.19 6.70 5 2 0 133.09 6.90 5 2 0 129.69 6.80 5 2 0 139.09 6.50 5 2 0 133.49 6.60 5 2 0 140.39 6.90 -6 -2 0 58.69 4.60 6 2 0 61.69 3.60 6 2 0 62.59 3.30 6 2 0 61.29 3.50 6 2 0 60.79 4.10 -7 -2 0 174.18 9.20 -7 -2 0 190.98 9.60 7 2 0 208.78 9.60 7 2 0 210.38 9.10 7 2 0 198.08 9.00 7 2 0 203.58 9.10 6 -3 0 223.58 10.40 6 -3 0 226.78 10.10 6 -3 0 230.98 10.40 -6 3 0 209.98 14.20 -6 3 0 210.88 10.40 5 -3 0 399.06 17.90 5 -3 0 404.76 18.10 5 -3 0 388.36 20.60 5 -3 0 396.66 17.60 5 -3 0 383.96 17.60 -5 3 0 383.16 18.90 -5 3 0 361.86 17.60 -5 3 0 423.76 21.20 -5 3 0 416.26 17.70 4 -3 0 92.59 4.80 4 -3 0 90.09 4.90 4 -3 0 95.69 5.20 4 -3 0 100.79 5.30 4 -3 0 87.59 5.20 4 -3 0 92.79 5.70 -4 3 0 86.19 4.90 -4 3 0 102.99 6.00 -4 3 0 94.39 4.60 3 -3 0 1735.93 71.69 3 -3 0 1692.63 71.19 3 -3 0 1646.44 71.49 3 -3 0 1548.65 71.09 -3 3 0 1634.14 71.09 -3 3 0 1602.14 70.89 -3 3 0 1494.75 70.79 -3 3 0 1637.04 71.69 2 -3 0 3359.46 148.09 2 -3 0 3445.96 147.89 -2 3 0 3266.07 147.79 -2 3 0 3495.25 148.49 1 -3 0 1211.18 55.39 1 -3 0 1182.28 53.39 1 -3 0 1192.08 53.09 -1 3 0 1180.98 53.09 -1 3 0 1309.47 53.99 0 -3 0 900.91 42.50 0 -3 0 995.50 44.50 0 -3 0 934.51 41.30 0 3 0 950.80 42.50 0 3 0 929.81 41.40 0 3 0 957.40 41.30 -1 -3 0 135.19 9.60 -1 -3 0 129.59 6.30 -1 -3 0 129.69 7.70 1 3 0 136.39 5.90 1 3 0 111.09 8.50 1 3 0 118.09 7.00 1 3 0 125.09 5.80 -2 -3 0 684.63 30.40 -2 -3 0 648.34 29.00 -2 -3 0 662.13 33.50 2 3 0 638.74 28.80 2 3 0 633.64 29.00 -3 -3 0 332.37 15.60 -3 -3 0 317.97 15.40 -3 -3 0 350.66 20.90 -3 -3 0 354.96 17.20 3 3 0 334.67 15.40 3 3 0 368.76 15.80 -4 -3 0 216.58 10.00 -4 -3 0 219.18 18.70 -4 -3 0 230.38 12.00 4 3 0 203.58 9.80 4 3 0 214.28 9.90 4 3 0 208.78 10.30 4 3 0 192.18 10.50 4 3 0 198.38 10.10 4 3 0 211.08 9.80 -5 -3 0 11.60 10.50 -5 -3 0 12.80 2.30 -5 -3 0 16.00 4.70 -5 -3 0 13.30 3.00 5 3 0 0.30 5.30 5 3 0 13.70 3.00 5 3 0 12.20 1.90 5 3 0 11.00 1.80 5 3 0 11.40 2.40 -6 -3 0 151.98 7.40 -6 -3 0 148.19 9.80 -6 -3 0 156.08 7.80 6 3 0 140.99 7.50 6 3 0 144.49 7.10 6 3 0 148.69 7.00 -7 -3 0 40.70 4.10 7 3 0 48.70 3.80 7 3 0 44.80 2.60 7 3 0 46.90 2.60 6 -4 0 61.39 3.30 6 -4 0 66.69 3.50 6 -4 0 63.69 3.30 6 -4 0 62.39 3.70 -6 4 0 53.79 3.90 -6 4 0 58.69 4.70 5 -4 0 181.08 9.20 5 -4 0 209.68 9.40 5 -4 0 194.98 9.50 5 -4 0 193.68 9.70 -5 4 0 212.08 9.50 -5 4 0 208.28 9.20 -5 4 0 208.48 13.30 4 -4 0 832.82 36.20 4 -4 0 809.32 36.20 4 -4 0 754.92 35.80 4 -4 0 835.82 36.00 4 -4 0 794.92 36.40 -4 4 0 831.02 36.00 -4 4 0 761.52 36.20 -4 4 0 804.12 35.80 -4 4 0 913.71 37.90 3 -4 0 11.00 2.50 3 -4 0 12.00 2.00 3 -4 0 15.30 5.70 3 -4 0 9.00 2.40 3 -4 0 11.90 2.50 3 -4 0 8.30 2.20 -3 4 0 11.30 1.60 -3 4 0 8.20 2.90 -3 4 0 8.10 1.50 -3 4 0 11.90 1.80 2 -4 0 407.06 18.90 2 -4 0 408.46 18.60 2 -4 0 387.96 18.40 2 -4 0 411.16 18.20 -2 4 0 406.96 19.60 -2 4 0 403.36 18.00 -2 4 0 404.36 18.10 -2 4 0 423.66 18.20 1 -4 0 4884.91 217.48 1 -4 0 5059.69 221.18 1 -4 0 4935.81 216.98 -1 4 0 5120.29 218.68 -1 4 0 4984.40 216.98 -1 4 0 4959.60 216.98 -1 4 0 4934.61 216.78 0 -4 0 1386.96 60.69 0 -4 0 1524.75 65.39 0 4 0 1252.67 62.59 0 4 0 1375.16 60.89 0 4 0 1364.16 60.69 0 4 0 1440.46 60.79 -1 -4 0 5.80 4.20 -1 -4 0 8.30 1.60 -1 -4 0 6.90 3.20 -1 -4 0 5.80 1.70 1 4 0 10.20 5.50 1 4 0 8.50 2.30 1 4 0 8.00 1.50 1 4 0 8.20 1.20 1 4 0 7.90 1.50 -2 -4 0 842.32 37.10 -2 -4 0 878.11 43.00 -2 -4 0 864.51 38.90 -2 -4 0 821.82 36.70 2 4 0 818.12 36.90 2 4 0 827.42 37.10 2 4 0 806.12 36.90 -3 -4 0 0.70 3.30 -3 -4 0 1.90 1.50 -3 -4 0 -0.10 2.90 -3 -4 0 -0.40 1.80 -3 -4 0 1.30 4.70 -3 -4 0 1.40 5.50 -3 -4 0 0.90 1.50 3 4 0 2.30 1.50 3 4 0 5.10 2.00 3 4 0 2.10 1.10 -4 -4 0 338.67 16.00 -4 -4 0 362.76 18.00 -4 -4 0 334.37 15.70 -4 -4 0 336.27 26.80 -4 -4 0 354.76 15.80 -4 -4 0 353.96 15.50 4 4 0 339.37 15.50 4 4 0 337.67 15.80 4 4 0 316.57 17.80 4 4 0 354.36 16.10 4 4 0 336.27 15.80 4 4 0 344.07 15.60 -5 -4 0 139.59 9.20 -5 -4 0 135.89 7.10 -5 -4 0 129.19 6.70 -5 -4 0 140.49 7.30 -5 -4 0 124.69 6.90 5 4 0 138.79 6.60 5 4 0 136.79 7.00 5 4 0 140.89 7.40 5 4 0 116.39 7.70 5 4 0 135.79 6.50 -6 -4 0 0.00 4.80 -6 -4 0 0.60 1.60 -6 -4 0 2.20 2.00 -6 -4 0 0.00 2.20 6 4 0 2.20 1.20 6 4 0 0.80 1.10 6 4 0 -0.60 2.50 -7 -4 0 27.70 2.60 -7 -4 0 27.00 4.60 7 4 0 29.40 1.90 7 4 0 30.90 1.90 5 -5 0 255.77 11.80 5 -5 0 243.78 11.60 5 -5 0 258.27 11.70 -5 5 0 250.27 12.00 -5 5 0 263.07 11.70 -5 5 0 258.57 11.50 4 -5 0 143.49 6.90 4 -5 0 136.99 7.00 4 -5 0 132.69 6.80 -4 5 0 145.99 6.50 -4 5 0 135.59 6.80 -4 5 0 130.09 7.20 -4 5 0 141.19 6.90 -4 5 0 122.59 11.00 3 -5 0 4.20 1.90 3 -5 0 3.00 2.60 3 -5 0 0.60 4.00 -3 5 0 8.50 1.30 -3 5 0 5.80 1.60 -3 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2.40 2 1 -14 421.96 18.80 2 1 -14 417.86 19.40 -2 -1 14 421.26 19.00 -2 -1 14 424.96 18.60 1 1 -14 304.57 13.70 1 1 -14 300.67 14.80 -1 -1 14 295.37 13.80 0 1 -14 84.49 4.60 0 1 -14 88.29 5.00 0 -1 14 83.49 4.60 0 -1 14 77.49 5.30 -1 1 -14 597.74 26.30 -1 1 -14 628.74 26.30 -1 1 -14 591.74 26.30 -1 1 -14 571.34 27.50 1 -1 14 599.84 26.30 1 -1 14 553.74 26.30 1 -1 14 587.34 26.40 -2 1 -14 4.60 1.90 -2 1 -14 5.70 18.10 -2 1 -14 14.60 4.20 -2 1 -14 5.50 1.60 -2 1 -14 6.70 1.90 2 -1 14 3.40 1.30 2 -1 14 2.80 2.10 2 -1 14 6.40 1.90 -3 1 -14 16.20 2.40 -3 1 -14 18.60 2.50 -3 1 -14 16.50 20.40 -3 1 -14 15.30 3.00 -3 1 -14 11.80 3.50 3 -1 14 17.00 3.10 -4 1 -14 42.90 3.90 -4 1 -14 34.20 5.90 -4 1 -14 38.80 3.70 4 -1 14 33.00 2.70 4 -1 14 34.90 3.10 -5 1 -14 40.90 4.90 5 -1 14 45.20 2.80 5 -1 14 41.50 2.60 3 0 -14 42.60 3.30 3 0 -14 43.40 2.90 3 0 -14 50.29 2.70 -3 0 14 45.90 2.40 2 0 -14 240.18 11.40 2 0 -14 243.68 11.90 -2 0 14 240.28 11.40 -2 0 14 250.47 10.90 1 0 -14 3.50 3.80 1 0 -14 1.80 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109.49 5.80 0 -1 -14 58.39 3.80 0 -1 -14 58.69 4.00 0 -1 -14 45.00 6.50 0 -1 -14 57.19 3.50 0 1 14 58.79 3.50 -1 -1 -14 435.56 19.10 -1 -1 -14 427.86 19.20 -1 -1 -14 402.76 20.50 -1 -1 -14 449.86 19.20 1 1 14 426.16 19.30 1 1 14 419.26 19.20 1 1 14 413.16 18.90 -2 -1 -14 238.68 11.10 -2 -1 -14 233.68 10.90 -2 -1 -14 238.48 12.30 -2 -1 -14 239.18 10.90 2 1 14 232.48 10.80 2 1 14 220.98 10.60 2 1 14 230.88 11.10 -3 -1 -14 209.98 10.00 -3 -1 -14 224.48 11.30 -3 -1 -14 225.08 10.00 3 1 14 201.98 10.10 3 1 14 197.98 10.70 3 1 14 207.48 9.70 -4 -1 -14 20.00 19.10 -4 -1 -14 9.80 2.40 -4 -1 -14 12.00 4.90 -4 -1 -14 11.30 2.40 4 1 14 12.00 2.30 4 1 14 13.80 2.70 4 1 14 11.70 1.80 -5 -1 -14 225.48 10.60 -5 -1 -14 180.48 13.10 -5 -1 -14 216.28 10.80 5 1 14 225.48 9.90 5 1 14 225.38 10.10 5 1 14 233.98 10.10 3 -2 -14 28.90 2.40 3 -2 -14 34.90 2.10 -3 2 14 32.00 1.80 2 -2 -14 669.83 30.20 -2 2 14 690.03 29.60 -2 2 14 663.83 29.90 1 -2 -14 304.27 14.60 -1 2 14 307.17 14.40 -1 2 14 304.87 13.60 0 -2 -14 447.16 19.40 0 -2 -14 429.96 19.00 0 -2 -14 397.06 21.00 0 2 14 419.76 19.30 0 2 14 434.96 19.30 -1 -2 -14 848.22 36.40 -1 -2 -14 793.62 37.70 -1 -2 -14 829.62 36.70 -1 -2 -14 852.21 36.40 1 2 14 815.22 36.50 1 2 14 807.92 36.50 -2 -2 -14 14.70 2.30 -2 -2 -14 14.30 2.10 -2 -2 -14 15.10 19.90 -2 -2 -14 13.20 2.80 -2 -2 -14 11.30 4.40 2 2 14 13.90 1.70 2 2 14 14.00 2.30 2 2 14 14.90 2.00 -3 -2 -14 19.80 17.60 -3 -2 -14 -1.70 3.90 -3 -2 -14 3.40 1.80 -3 -2 -14 2.20 3.90 -3 -2 -14 1.70 1.60 3 2 14 2.70 2.70 3 2 14 1.30 1.20 3 2 14 3.30 1.30 -4 -2 -14 7.90 2.10 -4 -2 -14 11.50 4.90 -4 -2 -14 9.00 2.00 4 2 14 5.50 1.80 4 2 14 8.50 1.30 -5 -2 -14 2.30 2.70 -5 -2 -14 -1.60 8.30 5 2 14 0.10 1.00 2 -3 -14 2.60 1.60 -2 3 14 2.20 0.90 -2 3 14 1.30 1.50 1 -3 -14 22.10 3.20 1 -3 -14 23.50 3.30 -1 3 14 20.50 1.80 -1 3 14 21.10 2.20 0 -3 -14 36.40 4.70 0 -3 -14 32.20 2.90 0 -3 -14 39.70 4.30 -1 -3 -14 171.58 7.90 -1 -3 -14 165.88 8.40 -1 -3 -14 169.98 7.80 1 3 14 159.78 7.90 1 3 14 153.88 8.40 -2 -3 -14 186.08 8.70 -2 -3 -14 165.48 31.20 -2 -3 -14 184.58 9.40 -2 -3 -14 201.78 8.80 2 3 14 187.28 8.80 2 3 14 184.68 8.60 2 3 14 179.58 9.20 -3 -3 -14 322.87 14.20 -3 -3 -14 317.47 13.60 -3 -3 -14 305.77 13.60 -3 -3 -14 257.47 17.10 3 3 14 268.47 13.70 3 3 14 319.37 13.50 3 3 14 295.87 13.50 -4 -3 -14 258.57 13.20 -4 -3 -14 291.37 12.30 -4 -3 -14 272.37 12.10 -4 -3 -14 245.68 14.00 4 3 14 283.67 12.00 4 3 14 244.08 12.20 -5 -3 -14 9.50 2.40 -5 -3 -14 9.30 2.40 5 3 14 6.90 1.00 5 3 14 3.90 2.20 2 -4 -14 43.70 2.60 2 -4 -14 35.30 2.50 -2 4 14 41.40 2.30 -2 4 14 42.60 3.30 1 -4 -14 488.85 22.00 1 -4 -14 509.45 22.20 -1 4 14 493.55 21.90 -1 4 14 478.15 21.60 0 -4 -14 8.80 2.20 0 -4 -14 12.70 2.60 0 4 14 13.20 1.70 -1 -4 -14 146.79 7.00 -1 -4 -14 153.68 7.60 1 4 14 152.08 6.90 1 4 14 139.99 7.10 -2 -4 -14 161.28 6.90 -2 -4 -14 139.99 7.00 -2 -4 -14 144.19 7.50 -2 -4 -14 122.49 11.30 2 4 14 141.99 6.90 2 4 14 147.89 6.80 -3 -4 -14 236.48 10.10 -3 -4 -14 220.38 10.10 -3 -4 -14 183.28 12.50 -3 -4 -14 226.08 10.70 3 4 14 227.08 10.00 3 4 14 219.98 10.00 -4 -4 -14 5.60 1.40 -4 -4 -14 9.20 3.30 -4 -4 -14 10.90 5.30 -4 -4 -14 6.90 2.00 4 4 14 6.50 1.10 0 -5 -14 52.99 3.60 0 -5 -14 47.20 4.70 0 5 14 56.79 2.70 0 5 14 49.40 2.90 -1 -5 -14 55.59 3.80 1 5 14 62.69 3.10 1 5 14 56.09 3.20 -2 -5 -14 69.79 4.20 -2 -5 -14 70.09 3.60 2 5 14 72.49 3.50 2 5 14 60.79 3.50 -3 -5 -14 15.60 1.70 -3 -5 -14 18.20 3.00 -3 -5 -14 23.50 3.20 3 5 14 14.60 1.40 1 3 -15 1.70 1.10 -1 -3 15 1.90 0.90 -1 -3 15 2.70 1.70 0 3 -15 29.20 2.10 0 -3 15 25.10 2.40 0 -3 15 28.60 1.90 0 -3 15 27.40 2.60 -1 3 -15 4.90 1.20 1 -3 15 4.10 0.90 1 -3 15 6.90 1.70 1 -3 15 2.60 1.50 -2 3 -15 14.50 1.80 -2 3 -15 16.10 2.10 2 -3 15 15.30 2.20 2 2 -15 27.40 3.10 -2 -2 15 31.00 2.00 1 2 -15 728.33 30.00 1 2 -15 608.24 30.50 -1 -2 15 708.43 30.20 -1 -2 15 682.83 30.00 0 2 -15 192.38 8.90 0 2 -15 193.68 8.90 0 -2 15 196.78 9.20 0 -2 15 187.48 8.90 0 -2 15 194.58 9.00 -1 2 -15 20.60 2.10 -1 2 -15 17.00 2.70 -1 2 -15 19.40 8.00 -1 2 -15 14.60 2.20 1 -2 15 17.80 1.70 1 -2 15 16.50 2.20 1 -2 15 18.40 2.70 -2 2 -15 31.80 3.00 -2 2 -15 46.20 7.70 -2 2 -15 42.10 2.80 -2 2 -15 35.70 2.70 2 -2 15 30.20 2.20 2 -2 15 36.10 3.10 2 -2 15 34.40 2.60 -3 2 -15 24.20 6.20 -3 2 -15 33.10 2.60 3 -2 15 27.50 2.40 3 -2 15 31.00 2.70 2 1 -15 3.50 2.00 2 1 -15 4.00 2.10 -2 -1 15 3.70 1.60 -2 -1 15 3.40 1.20 1 1 -15 29.30 4.30 1 1 -15 32.70 2.40 -1 -1 15 27.90 2.20 0 1 -15 64.39 3.70 0 1 -15 69.89 3.80 0 -1 15 61.89 3.60 0 -1 15 63.79 4.90 0 -1 15 62.39 3.80 -1 1 -15 1.10 1.40 -1 1 -15 3.60 1.60 -1 1 -15 8.20 6.20 -1 1 -15 3.10 1.80 1 -1 15 2.60 1.10 1 -1 15 2.30 1.60 1 -1 15 6.80 2.50 -2 1 -15 329.07 14.10 -2 1 -15 319.37 14.10 -2 1 -15 318.77 14.10 -2 1 -15 290.57 15.70 2 -1 15 309.87 14.20 2 -1 15 295.77 13.90 2 -1 15 304.77 14.20 -3 1 -15 3.20 2.30 -3 1 -15 5.20 1.80 -3 1 -15 0.30 1.60 -3 1 -15 -0.80 4.80 3 -1 15 3.00 1.40 -4 1 -15 155.58 8.00 -4 1 -15 148.49 13.50 4 -1 15 167.98 7.70 4 -1 15 172.08 7.60 2 0 -15 510.15 23.10 2 0 -15 534.35 22.60 2 0 -15 500.75 22.70 -2 0 15 511.85 22.80 -2 0 15 501.05 22.40 1 0 -15 197.08 8.90 1 0 -15 183.78 9.80 -1 0 15 184.18 8.90 0 0 -15 609.94 28.70 0 0 -15 669.53 28.20 0 0 15 633.44 28.70 -1 0 -15 120.69 5.90 -1 0 -15 117.89 6.10 1 0 15 113.59 5.90 1 0 15 114.29 6.10 -2 0 -15 10.00 1.90 -2 0 -15 28.90 24.40 -2 0 -15 8.50 2.00 -2 0 -15 7.80 5.20 2 0 15 10.20 2.80 2 0 15 6.90 1.30 2 0 15 6.50 3.10 -3 0 -15 159.88 8.20 -3 0 -15 149.79 9.70 -3 0 -15 169.98 7.70 3 0 15 162.08 7.70 3 0 15 148.79 7.80 -4 0 -15 210.68 12.80 -4 0 -15 245.78 10.70 4 0 15 233.68 10.50 4 0 15 222.58 10.50 2 -1 -15 3.80 1.90 2 -1 -15 6.80 3.10 -2 1 15 1.80 1.30 -2 1 15 1.80 0.90 1 -1 -15 167.88 8.90 1 -1 -15 170.28 8.20 -1 1 15 169.88 8.10 0 -1 -15 82.59 4.40 0 -1 -15 77.59 5.20 0 1 15 83.99 4.60 0 1 15 81.89 4.50 -1 -1 -15 6.70 10.30 -1 -1 -15 13.20 2.50 -1 -1 -15 7.30 1.50 -1 -1 -15 10.10 2.00 1 1 15 10.40 1.80 1 1 15 7.80 1.70 1 1 15 7.80 2.60 -2 -1 -15 149.19 9.70 -2 -1 -15 163.68 8.20 -2 -1 -15 166.68 7.80 2 1 15 167.08 8.20 2 1 15 162.98 7.50 2 1 15 155.28 7.60 -3 -1 -15 106.79 37.70 -3 -1 -15 138.89 9.30 -3 -1 -15 144.69 7.30 -3 -1 -15 157.98 7.90 -3 -1 -15 154.78 7.30 3 1 15 149.99 6.90 3 1 15 147.79 7.30 -4 -1 -15 41.20 7.30 -4 -1 -15 40.20 3.30 -4 -1 -15 46.10 3.50 4 1 15 42.50 2.80 4 1 15 40.50 2.50 2 -2 -15 123.89 5.80 -2 2 15 109.59 5.10 -2 2 15 109.59 5.80 -2 2 15 101.89 5.30 1 -2 -15 53.69 4.30 1 -2 -15 57.49 3.80 -1 2 15 53.89 3.60 -1 2 15 58.09 3.30 0 -2 -15 7.40 2.00 0 -2 -15 6.80 1.50 0 -2 -15 10.60 3.60 0 2 15 7.50 1.60 -1 -2 -15 50.49 3.80 -1 -2 -15 45.20 3.50 -1 -2 -15 52.09 3.10 1 2 15 51.09 2.80 1 2 15 46.90 3.60 1 2 15 46.60 3.00 -2 -2 -15 209.08 12.60 -2 -2 -15 233.68 10.20 -2 -2 -15 219.88 10.20 -2 -2 -15 226.98 10.70 2 2 15 222.28 10.00 2 2 15 214.58 10.30 2 2 15 212.68 10.10 -3 -2 -15 23.30 5.70 -3 -2 -15 32.90 2.80 -3 -2 -15 35.30 2.80 -3 -2 -15 27.70 4.10 3 2 15 30.10 2.80 3 2 15 30.40 2.10 -4 -2 -15 562.24 30.10 -4 -2 -15 697.53 28.80 4 2 15 666.73 28.80 4 2 15 677.13 28.70 1 -3 -15 89.99 4.90 1 -3 -15 82.39 4.80 -1 3 15 86.69 4.40 0 -3 -15 87.99 4.90 0 -3 -15 78.99 5.70 0 3 15 91.09 4.50 -1 -3 -15 238.08 11.00 -1 -3 -15 233.08 10.50 1 3 15 230.98 10.50 1 3 15 226.28 10.70 -2 -3 -15 26.40 7.30 -2 -3 -15 30.20 2.50 2 3 15 25.30 2.00 2 3 15 23.10 3.30 2 3 15 30.80 2.00 -3 -3 -15 170.08 11.40 -3 -3 -15 186.38 8.30 -3 -3 -15 187.18 8.90 -3 -3 -15 173.08 8.30 3 3 15 163.78 8.50 3 3 15 185.58 8.20 -4 -3 -15 292.37 15.60 -4 -3 -15 334.57 14.60 -4 -3 -15 358.66 14.50 4 3 15 345.97 14.40 4 3 15 283.37 14.60 0 -4 -15 100.29 5.00 0 -4 -15 79.89 5.60 0 4 15 90.59 4.60 0 4 15 100.99 4.40 -1 -4 -15 83.99 4.70 1 4 15 84.29 4.10 1 4 15 82.09 4.20 -2 -4 -15 17.30 1.90 -2 -4 -15 17.20 2.90 -2 -4 -15 19.70 2.80 2 4 15 16.00 1.50 2 4 15 17.10 1.50 -3 -4 -15 22.70 2.00 -3 -4 -15 18.30 3.30 -3 -4 -15 15.40 3.00 3 4 15 21.60 1.60 0 2 -16 410.06 17.60 0 -2 16 370.16 17.60 0 -2 16 388.66 17.80 0 -2 16 415.26 17.60 -1 2 -16 0.50 2.90 -1 2 -16 2.10 1.10 1 -2 16 2.40 1.80 1 -2 16 -0.10 1.20 1 -2 16 0.90 0.80 -2 2 -16 44.20 3.30 -2 2 -16 37.60 2.60 2 -2 16 35.90 2.70 2 -2 16 41.50 2.50 1 1 -16 99.99 7.00 1 1 -16 112.19 5.50 -1 -1 16 117.19 5.40 -1 -1 16 114.49 5.30 0 1 -16 2.30 1.20 0 -1 16 3.20 1.30 0 -1 16 3.70 0.90 -1 1 -16 335.07 14.50 -1 1 -16 330.57 14.50 -1 1 -16 311.67 14.70 1 -1 16 313.07 14.40 1 -1 16 325.57 14.60 -2 1 -16 320.47 13.70 -2 1 -16 274.17 16.00 -2 1 -16 322.17 13.70 2 -1 16 309.57 13.80 2 -1 16 291.57 13.70 -3 1 -16 2.70 1.30 -3 1 -16 -1.90 1.80 -3 1 -16 -5.20 3.10 1 0 -16 119.79 6.00 1 0 -16 121.89 8.40 -1 0 16 129.19 5.90 -1 0 16 121.59 5.90 0 0 -16 387.56 17.20 0 0 16 371.26 17.10 0 0 16 388.36 17.10 -1 0 -16 20.70 12.50 -1 0 -16 13.10 2.20 -1 0 -16 15.70 2.60 -1 0 -16 11.20 2.00 1 0 16 13.10 1.90 1 0 16 12.20 1.50 -2 0 -16 1.30 1.30 -2 0 -16 5.20 6.60 -2 0 -16 -0.50 1.90 2 0 16 -0.50 0.90 2 0 16 2.20 1.30 -3 0 -16 70.19 3.90 -3 0 -16 65.39 4.60 3 0 16 64.39 3.70 1 -1 -16 39.50 3.70 1 -1 -16 39.40 3.00 -1 1 16 37.00 2.30 -1 1 16 38.50 2.40 -1 1 16 40.70 2.60 0 -1 -16 100.79 5.20 0 1 16 102.29 5.00 0 1 16 95.59 4.70 0 1 16 96.09 4.90 -1 -1 -16 5.50 1.90 -1 -1 -16 9.00 1.80 -1 -1 -16 6.10 2.10 1 1 16 10.10 1.70 1 1 16 8.70 1.60 1 1 16 7.20 1.30 -2 -1 -16 529.75 22.40 -2 -1 -16 528.25 22.10 -2 -1 -16 506.15 22.10 -2 -1 -16 423.06 24.10 2 1 16 497.25 22.20 2 1 16 512.75 22.00 2 1 16 488.45 22.00 -3 -1 -16 194.78 13.10 -3 -1 -16 230.78 10.80 -3 -1 -16 254.87 10.50 -3 -1 -16 194.38 10.70 3 1 16 243.28 10.50 3 1 16 241.18 10.30 -4 -1 -16 -0.40 1.70 -4 -1 -16 -0.10 2.00 4 1 16 1.40 1.20 1 -2 -16 479.95 23.30 1 -2 -16 489.85 22.90 -1 2 16 535.25 22.90 -1 2 16 544.45 22.70 -1 2 16 533.35 22.90 0 -2 -16 174.18 8.00 0 2 16 163.68 7.50 0 2 16 161.98 7.80 0 2 16 164.18 7.70 -1 -2 -16 5.80 1.90 -1 -2 -16 5.40 1.30 1 2 16 5.30 1.20 1 2 16 5.60 1.00 1 2 16 5.60 1.60 -2 -2 -16 18.30 2.60 -2 -2 -16 18.20 2.90 -2 -2 -16 1.70 7.70 -2 -2 -16 17.00 2.00 2 2 16 17.10 1.60 2 2 16 17.20 1.60 2 2 16 16.40 2.30 -3 -2 -16 16.50 2.70 -3 -2 -16 11.30 2.50 -3 -2 -16 11.00 2.00 -3 -2 -16 20.00 7.00 3 2 16 9.80 1.60 3 2 16 12.50 1.30 0 -3 -16 5.30 1.70 0 3 16 6.00 1.10 0 3 16 7.60 1.30 -1 -3 -16 392.16 17.00 1 3 16 361.96 16.70 1 3 16 374.96 16.60 -2 -3 -16 17.70 3.30 -2 -3 -16 15.50 2.70 -2 -3 -16 16.60 1.80 2 3 16 13.00 1.40 2 3 16 12.50 1.40 -3 -3 -16 84.89 5.40 -3 -3 -16 98.79 4.60 -3 -3 -16 96.79 5.10 3 3 16 95.89 4.40 0 0 -17 374.36 16.50 0 0 17 344.27 16.40 0 0 17 392.16 16.50 -1 0 -17 1.50 1.50 1 0 17 1.50 0.70 1 0 17 1.00 1.10 -2 0 -17 12.50 1.60 -2 0 -17 18.40 2.40 -2 0 -17 11.20 2.30 2 0 17 12.00 1.60 0 -1 -17 205.68 8.90 0 1 17 175.88 8.80 0 1 17 198.28 8.80 -1 -1 -17 8.00 1.60 1 1 17 9.20 1.60 1 1 17 11.50 1.70 1 1 17 9.40 1.10 -2 -1 -17 29.40 3.50 -2 -1 -17 38.50 2.30 -2 -1 -17 39.30 3.00 2 1 17 32.70 2.50 2 1 17 38.10 2.40 -1 -2 -17 75.09 3.90 1 2 17 68.39 3.50 1 2 17 69.59 4.10 1 2 17 76.49 4.10 -2 -2 -17 38.20 2.10 -2 -2 -17 37.30 2.80 2 2 17 37.70 2.30 2 2 17 31.70 2.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 39747 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 S1 S 0.33058(7) 0.82846(6) 0.50569(3) 0.0150(2) Uani 1 1 d . . . . . F1 F 0.5620(2) 0.7864(3) -0.02983(10) 0.0379(4) Uani 1 1 d . . . . . O1 O -0.2293(2) 0.6803(2) 0.56561(11) 0.0173(3) Uani 1 1 d . . . . . C1 C 0.2415(3) 0.8169(3) 0.62643(14) 0.0157(4) Uani 1 1 d . . . . . H1 H -0.247(5) 0.675(5) 0.505(3) 0.041(9) Uiso 1 1 d . . . . . F2 F 0.7319(3) 0.5475(2) 0.02860(11) 0.0436(5) Uani 1 1 d . . . . . O2 O -0.1284(2) 0.6916(2) 0.38272(10) 0.0166(3) Uani 1 1 d . . . . . C2 C 0.3495(3) 0.8527(3) 0.69818(15) 0.0191(5) Uani 1 1 d . . . . . H2 H 0.483103 0.894952 0.683910 0.023 Uiso 1 1 calc R U . . . F3 F 0.7971(2) 0.8217(3) 0.05208(10) 0.0398(4) Uani 1 1 d . . . . . C3 C 0.2566(4) 0.8252(3) 0.79068(16) 0.0228(5) Uani 1 1 d . . . . . H3 H 0.328484 0.847902 0.840434 0.027 Uiso 1 1 calc R U . . . C4 C 0.0585(4) 0.7643(3) 0.81282(15) 0.0235(5) Uani 1 1 d . . . . . H4 H -0.000296 0.744654 0.877063 0.028 Uiso 1 1 calc R U . . . C5 C -0.0517(3) 0.7328(3) 0.74236(15) 0.0194(5) Uani 1 1 d . . . . . H5 H -0.186745 0.693838 0.757337 0.023 Uiso 1 1 calc R U . . . C6 C 0.0408(3) 0.7598(3) 0.64749(14) 0.0151(4) Uani 1 1 d . . . . . C7 C -0.0392(3) 0.7315(3) 0.56298(15) 0.0141(4) Uani 1 1 d . . . . . C8 C 0.0995(3) 0.7575(3) 0.48126(15) 0.0137(4) Uani 1 1 d . . . . . C9 C 0.0502(3) 0.7239(3) 0.38933(14) 0.0140(4) Uani 1 1 d . . . . . C10 C 0.2092(3) 0.7240(3) 0.30234(14) 0.0141(4) Uani 1 1 d . . . . . C11 C 0.1405(3) 0.7803(3) 0.21630(15) 0.0175(4) Uani 1 1 d . . . . . H11 H -0.002429 0.818904 0.214845 0.021 Uiso 1 1 calc R U . . . C12 C 0.2793(3) 0.7804(3) 0.13291(15) 0.0191(5) Uani 1 1 d . . . . . H12 H 0.232696 0.821315 0.074617 0.023 Uiso 1 1 calc R U . . . C13 C 0.4879(3) 0.7199(3) 0.13566(15) 0.0167(4) Uani 1 1 d . . . . . C14 C 0.5574(3) 0.6603(3) 0.22066(15) 0.0167(4) Uani 1 1 d . . . . . H14 H 0.699749 0.618106 0.221764 0.020 Uiso 1 1 calc R U . . . C15 C 0.4181(3) 0.6626(3) 0.30395(14) 0.0150(4) Uani 1 1 d . . . . . H15 H 0.465188 0.622229 0.362196 0.018 Uiso 1 1 calc R U . . . C16 C 0.6425(3) 0.7184(3) 0.04689(15) 0.0208(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 S1 0.0118(3) 0.0198(3) 0.0139(3) -0.0024(2) -0.00068(19) -0.0048(2) F1 0.0287(8) 0.0674(11) 0.0146(7) 0.0070(7) -0.0006(6) -0.0027(7) O1 0.0117(7) 0.0195(7) 0.0201(8) -0.0007(6) 0.0003(6) -0.0033(5) C1 0.0176(10) 0.0126(9) 0.0154(10) -0.0019(7) -0.0005(8) 0.0019(7) F2 0.0549(10) 0.0332(8) 0.0313(9) -0.0038(6) 0.0195(7) 0.0093(7) O2 0.0125(7) 0.0186(7) 0.0191(7) -0.0007(6) -0.0033(5) -0.0026(5) C2 0.0175(10) 0.0197(10) 0.0203(11) -0.0047(8) -0.0037(8) 0.0017(8) F3 0.0303(8) 0.0687(11) 0.0230(7) -0.0105(7) 0.0081(6) -0.0269(7) C3 0.0260(11) 0.0246(11) 0.0175(11) -0.0066(8) -0.0069(9) 0.0068(9) C4 0.0298(12) 0.0229(11) 0.0143(10) -0.0023(8) 0.0033(9) 0.0040(9) C5 0.0202(10) 0.0167(10) 0.0181(11) -0.0006(8) 0.0037(8) 0.0018(8) C6 0.0165(10) 0.0113(9) 0.0167(10) -0.0022(7) -0.0015(8) 0.0017(7) C7 0.0128(9) 0.0091(9) 0.0196(10) -0.0008(7) -0.0009(7) 0.0005(7) C8 0.0119(9) 0.0127(9) 0.0162(10) -0.0002(7) -0.0011(7) -0.0013(7) C9 0.0130(9) 0.0103(9) 0.0185(10) 0.0013(7) -0.0025(8) -0.0012(7) C10 0.0142(10) 0.0117(9) 0.0167(10) -0.0015(7) -0.0010(8) -0.0042(7) C11 0.0142(10) 0.0174(10) 0.0209(11) 0.0014(8) -0.0046(8) -0.0008(8) C12 0.0202(11) 0.0213(10) 0.0162(10) 0.0027(8) -0.0051(8) -0.0021(8) C13 0.0176(10) 0.0163(10) 0.0158(10) -0.0014(8) -0.0002(8) -0.0034(8) C14 0.0143(9) 0.0171(10) 0.0187(10) -0.0032(8) -0.0018(8) -0.0013(7) C15 0.0163(10) 0.0147(9) 0.0145(10) -0.0012(7) -0.0032(8) -0.0021(7) C16 0.0203(11) 0.0276(11) 0.0146(10) -0.0014(8) -0.0016(8) -0.0043(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 S1 C8 91.36(10) . . ? C7 O1 H1 106(2) . . ? C2 C1 C6 120.94(19) . . ? C2 C1 S1 126.73(17) . . ? C6 C1 S1 112.31(16) . . ? C3 C2 C1 118.1(2) . . ? C3 C2 H2 120.9 . . ? C1 C2 H2 120.9 . . ? C2 C3 C4 121.6(2) . . ? C2 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? C5 C4 C3 120.8(2) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 118.5(2) . . ? C4 C5 H5 120.8 . . ? C6 C5 H5 120.8 . . ? C1 C6 C5 120.09(19) . . ? C1 C6 C7 111.09(18) . . ? C5 C6 C7 128.79(19) . . ? O1 C7 C8 124.58(19) . . ? O1 C7 C6 121.69(18) . . ? C8 C7 C6 113.72(18) . . ? C7 C8 C9 121.50(18) . . ? C7 C8 S1 111.46(15) . . ? C9 C8 S1 127.03(15) . . ? O2 C9 C8 119.08(18) . . ? O2 C9 C10 118.93(18) . . ? C8 C9 C10 121.98(17) . . ? C15 C10 C11 119.60(19) . . ? C15 C10 C9 122.69(18) . . ? C11 C10 C9 117.65(18) . . ? C12 C11 C10 120.54(19) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 119.22(19) . . ? C11 C12 H12 120.4 . . ? C13 C12 H12 120.4 . . ? C14 C13 C12 120.75(19) . . ? C14 C13 C16 118.55(19) . . ? C12 C13 C16 120.70(19) . . ? C15 C14 C13 119.70(19) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C10 120.17(19) . . ? C14 C15 H15 119.9 . . ? C10 C15 H15 119.9 . . ? F2 C16 F1 106.41(19) . . ? F2 C16 F3 106.18(19) . . ? F1 C16 F3 105.61(18) . . ? F2 C16 C13 112.36(18) . . ? F1 C16 C13 113.79(18) . . ? F3 C16 C13 111.91(17) . . ? 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 S1 C1 1.740(2) . ? S1 C8 1.751(2) . ? F1 C16 1.331(3) . ? O1 C7 1.337(2) . ? O1 H1 0.89(4) . ? C1 C2 1.395(3) . ? C1 C6 1.408(3) . ? F2 C16 1.328(3) . ? O2 C9 1.242(2) . ? C2 C3 1.383(3) . ? C2 H2 0.9500 . ? F3 C16 1.344(3) . ? C3 C4 1.404(3) . ? C3 H3 0.9500 . ? C4 C5 1.380(3) . ? C4 H4 0.9500 . ? C5 C6 1.412(3) . ? C5 H5 0.9500 . ? C6 C7 1.433(3) . ? C7 C8 1.384(3) . ? C8 C9 1.452(3) . ? C9 C10 1.498(3) . ? C10 C15 1.393(3) . ? C10 C11 1.396(3) . ? C11 C12 1.387(3) . ? C11 H11 0.9500 . ? C12 C13 1.393(3) . ? C12 H12 0.9500 . ? C13 C14 1.390(3) . ? C13 C16 1.501(3) . ? C14 C15 1.388(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 0.89(4) 1.81(4) 2.604(2) 146(3) . 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 C8 S1 C1 C2 178.46(19) . . . . ? C8 S1 C1 C6 0.16(15) . . . . ? C6 C1 C2 C3 2.0(3) . . . . ? S1 C1 C2 C3 -176.20(16) . . . . ? C1 C2 C3 C4 -0.5(3) . . . . ? C2 C3 C4 C5 -1.0(3) . . . . ? C3 C4 C5 C6 1.1(3) . . . . ? C2 C1 C6 C5 -1.9(3) . . . . ? S1 C1 C6 C5 176.54(15) . . . . ? C2 C1 C6 C7 179.95(17) . . . . ? S1 C1 C6 C7 -1.6(2) . . . . ? C4 C5 C6 C1 0.3(3) . . . . ? C4 C5 C6 C7 178.10(19) . . . . ? C1 C6 C7 O1 -178.72(16) . . . . ? C5 C6 C7 O1 3.3(3) . . . . ? C1 C6 C7 C8 2.8(2) . . . . ? C5 C6 C7 C8 -175.21(19) . . . . ? O1 C7 C8 C9 -2.2(3) . . . . ? C6 C7 C8 C9 176.24(17) . . . . ? O1 C7 C8 S1 178.89(15) . . . . ? C6 C7 C8 S1 -2.6(2) . . . . ? C1 S1 C8 C7 1.42(15) . . . . ? C1 S1 C8 C9 -177.39(18) . . . . ? C7 C8 C9 O2 8.2(3) . . . . ? S1 C8 C9 O2 -173.06(14) . . . . ? C7 C8 C9 C10 -170.80(17) . . . . ? S1 C8 C9 C10 7.9(3) . . . . ? O2 C9 C10 C15 -145.7(2) . . . . ? C8 C9 C10 C15 33.3(3) . . . . ? O2 C9 C10 C11 31.3(3) . . . . ? C8 C9 C10 C11 -149.71(19) . . . . ? C15 C10 C11 C12 -1.8(3) . . . . ? C9 C10 C11 C12 -178.85(18) . . . . ? C10 C11 C12 C13 1.3(3) . . . . ? C11 C12 C13 C14 -0.1(3) . . . . ? C11 C12 C13 C16 -179.93(19) . . . . ? C12 C13 C14 C15 -0.6(3) . . . . ? C16 C13 C14 C15 179.19(18) . . . . ? C13 C14 C15 C10 0.2(3) . . . . ? C11 C10 C15 C14 1.0(3) . . . . ? C9 C10 C15 C14 177.95(17) . . . . ? C14 C13 C16 F2 62.0(3) . . . . ? C12 C13 C16 F2 -118.2(2) . . . . ? C14 C13 C16 F1 -176.94(19) . . . . ? C12 C13 C16 F1 2.9(3) . . . . ? C14 C13 C16 F3 -57.3(3) . . . . ? C12 C13 C16 F3 122.5(2) . . . . ?