#------------------------------------------------------------------------------ #$Date: 2020-04-22 23:30:46 +0300 (Wed, 22 Apr 2020) $ #$Revision: 251048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557854.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_1557854 loop_ _publ_author_name 'Wang, Meng' 'Du, Jiao-Xian' 'Hui-Xiang, Yang' 'Dai, Quan' 'Liu, Ya-Pei' 'He, Juan' 'Wang, Yi' 'Li, Zheng-Hui' 'Feng, Tao' 'Liu, Ji-Kai' _publ_section_title ; Sesquiterpenoids from Cultures of the Basidiomycetes Irpex lacteus. ; _journal_name_full 'Journal of natural products' _journal_paper_doi 10.1021/acs.jnatprod.9b01177 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_sum 'C15 H18 O3' _chemical_formula_weight 246.29 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _atom_sites_solution_hydrogens mixed _cell_angle_alpha 90 _cell_angle_beta 111.841(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.2260(19) _cell_length_b 5.4934(5) _cell_length_c 14.4457(17) _cell_measurement_reflns_used 9963 _cell_measurement_temperature 150.(2) _cell_measurement_theta_max 78.3766 _cell_measurement_theta_min 3.2960 _cell_volume 1268.9(2) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 833)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150.(2) _diffrn_detector_area_resol_mean 7.3910 _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 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 25928 _diffrn_reflns_theta_full 79.27 _diffrn_reflns_theta_max 79.27 _diffrn_reflns_theta_min 3.30 _exptl_absorpt_coefficient_mu 0.716 _exptl_absorpt_correction_T_max 0.91 _exptl_absorpt_correction_T_min 0.59 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour 'light colourless' _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.463 _exptl_crystal_size_mid 0.207 _exptl_crystal_size_min 0.141 _refine_diff_density_max 0.179 _refine_diff_density_min -0.168 _refine_ls_abs_structure_details ; Flack x determined using 1001 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.52(18) _refine_ls_extinction_coef 0.0018(7) _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 170 _refine_ls_number_reflns 2699 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.127 _refine_ls_R_factor_all 0.0582 _refine_ls_R_factor_gt 0.0538 _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^)+(0.0606P)^2^+0.8158P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1381 _refine_ls_wR_factor_ref 0.1432 _reflns_number_gt 2455 _reflns_number_total 2699 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file np9b01177_si_001.cif _cod_data_source_block lml761 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 1557854 _shelx_res_file ; TITL lml761_0ma_a.res in C2 lml761_0ma.res created by SHELXL-2016/6 at 10:54:51 on 15-Jul-2018 CELL 1.54178 17.2260 5.4934 14.4457 90.000 111.841 90.000 ZERR 4.00 0.0019 0.0005 0.0017 0.000 0.008 0.000 LATT -7 SYMM -x, y, -z SFAC C H O UNIT 60 72 12 SIZE 0.141 0.463 0.207 LIST 4 ACTA TEMP -123.130 ACTA L.S. 4 FMAP 2 PLAN -4 0 0.00 HTAB BOND $H CONF WGHT 0.060600 0.815800 EXTI 0.001774 FVAR 0.81946 O1 3 0.468133 0.783053 0.325116 11.00000 0.06024 0.03691 = 0.07114 0.00177 0.03151 0.00697 C1 1 0.654789 0.545138 0.245229 11.00000 0.05179 0.03018 = 0.05854 0.00271 0.02406 0.00086 H1O 2 0.441494 0.821837 0.365622 11.00000 0.06056 C2 1 0.637404 0.735255 0.310495 11.00000 0.04886 0.03270 = 0.05950 0.00273 0.02273 0.00127 AFIX 13 H2 2 0.591320 0.841583 0.266489 11.00000 -1.20000 AFIX 0 O2 3 0.688438 0.994226 0.451139 11.00000 0.05988 0.04407 = 0.06476 -0.00744 0.02749 -0.00624 C3 1 0.610221 0.635994 0.393079 11.00000 0.05459 0.03658 = 0.05855 0.00247 0.02295 0.00231 AFIX 13 H3 2 0.644725 0.489172 0.423087 11.00000 -1.20000 AFIX 0 O3 3 0.612369 0.874353 0.537564 11.00000 0.07473 0.07348 = 0.06756 -0.01244 0.03727 -0.01279 C5 1 0.490700 0.366961 0.284655 11.00000 0.05129 0.03504 = 0.07563 -0.00138 0.02900 -0.00307 AFIX 23 H5A 2 0.430611 0.336448 0.269767 11.00000 -1.20000 H5B 2 0.521080 0.217914 0.316932 11.00000 -1.20000 AFIX 0 C6 1 0.501472 0.393343 0.183917 11.00000 0.05017 0.03494 = 0.06811 -0.00505 0.02310 -0.00053 AFIX 13 H6 2 0.474575 0.244241 0.145702 11.00000 -1.20000 AFIX 0 C7 1 0.590861 0.385137 0.187692 11.00000 0.05399 0.03005 = 0.05752 0.00058 0.02180 0.00144 C15 1 0.703740 0.006111 0.054492 11.00000 0.06746 0.04500 = 0.07576 -0.01003 0.03722 -0.00308 AFIX 137 H15A 2 0.687271 -0.155359 0.069537 11.00000 -1.50000 H15B 2 0.763314 0.005076 0.064982 11.00000 -1.50000 H15C 2 0.670799 0.047640 -0.015108 11.00000 -1.50000 AFIX 0 C14 1 0.452637 0.605371 0.119507 11.00000 0.05692 0.05171 = 0.06601 -0.00243 0.02433 0.00520 AFIX 137 H14A 2 0.478444 0.759714 0.149434 11.00000 -1.50000 H14B 2 0.394619 0.600776 0.115569 11.00000 -1.50000 H14C 2 0.453613 0.591236 0.052321 11.00000 -1.50000 AFIX 0 C13 1 0.634932 0.839577 0.469258 11.00000 0.05568 0.04646 = 0.06200 -0.00223 0.02390 -0.00252 C8 1 0.609517 0.213584 0.127137 11.00000 0.05579 0.03661 = 0.05884 0.00036 0.02355 0.00090 AFIX 43 H8 2 0.566362 0.107350 0.087717 11.00000 -1.20000 AFIX 0 C10 1 0.750602 0.351214 0.179735 11.00000 0.05272 0.04079 = 0.06908 -0.00050 0.03092 -0.00010 AFIX 43 H10 2 0.805050 0.341674 0.177821 11.00000 -1.20000 AFIX 0 C4 1 0.517823 0.569084 0.361893 11.00000 0.05587 0.03394 = 0.06525 0.00461 0.02745 0.00379 AFIX 13 H4 2 0.508247 0.512322 0.422558 11.00000 -1.20000 AFIX 0 C12 1 0.710539 0.900604 0.369583 11.00000 0.05552 0.03732 = 0.06102 -0.00217 0.02638 -0.00401 AFIX 23 H12A 2 0.763477 0.807378 0.395607 11.00000 -1.20000 H12B 2 0.716832 1.035184 0.327331 11.00000 -1.20000 AFIX 0 C9 1 0.688138 0.191830 0.122138 11.00000 0.05746 0.03572 = 0.06130 0.00124 0.02583 0.00183 C11 1 0.733401 0.523592 0.239795 11.00000 0.05221 0.03477 = 0.06221 -0.00100 0.02409 -0.00178 AFIX 43 H11 2 0.776759 0.630263 0.278424 11.00000 -1.20000 REM ##### REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM lml761_0ma_a.res in C2 REM R1 = 0.0538 for 2455 Fo > 4sig(Fo) and 0.0582 for all 2699 data REM 170 parameters refined using 1 restraints END WGHT 0.0606 0.8158 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y, -z+1 HTAB O1 O3_$1 EQIV $2 x, y-1, z HTAB C5 O1_$2 REM Highest difference peak 0.179, deepest hole -0.168, 1-sigma level 0.041 Q1 1 0.7211 0.1203 -0.0022 11.00000 0.05 0.18 Q2 1 0.7605 -0.1169 0.0970 11.00000 0.05 0.17 Q3 1 0.5446 1.0375 0.4962 11.00000 0.05 0.15 Q4 1 0.3684 0.6180 0.3812 11.00000 0.05 0.14 ; _shelx_res_checksum 26820 _shelx_hkl_file ; -1 -1 0 2763.92 156.88 -1 -1 0 2583.34 156.58 -1 -1 0 2333.37 156.98 -1 -1 0 2179.68 156.28 2 2 0 1453.35 85.79 -2 -2 0 1360.76 86.29 -2 -2 0 1174.98 85.49 -2 -2 0 1247.28 86.69 -2 -2 0 1297.97 85.69 3 3 0 596.34 40.80 3 3 0 554.64 39.50 -3 -3 0 517.85 40.90 -3 -3 0 527.35 41.00 -3 -3 0 563.64 43.30 -4 -4 0 123.19 11.30 -4 -4 0 122.99 13.10 -4 -4 0 142.09 19.50 -4 -4 0 115.49 12.90 -4 -4 0 110.99 10.20 -4 -4 0 126.19 11.50 -4 -4 0 113.19 9.10 -4 -4 0 118.19 10.10 -4 -4 0 106.09 19.80 -4 -4 0 134.69 10.60 -4 -4 0 116.69 10.60 -4 -4 0 108.79 10.00 -4 -4 0 105.29 10.10 -4 -4 0 117.69 9.30 -4 -4 0 131.49 10.40 -4 -4 0 121.29 10.70 -4 -4 0 115.99 10.00 -4 -4 0 115.59 9.30 -4 -4 0 99.89 11.50 -4 -4 0 92.99 14.00 -4 -4 0 115.99 11.10 -5 -5 0 178.68 14.50 -5 -5 0 216.68 17.20 -5 -5 0 192.28 14.70 -5 -5 0 211.78 15.40 -5 -5 0 200.48 16.20 -5 -5 0 186.48 15.50 -5 -5 0 216.48 16.50 -5 -5 0 197.08 15.40 -5 -5 0 203.68 15.90 -5 -5 0 212.68 16.70 -5 -5 0 172.88 14.20 -5 -5 0 198.28 15.90 -6 -6 0 4.50 1.60 -6 -6 0 1.50 2.20 -6 -6 0 1.30 1.90 -6 -6 0 1.70 3.60 -6 -6 0 3.20 2.50 -6 -6 0 2.00 4.90 -6 -6 0 1.50 1.80 -6 -6 0 1.60 2.20 -6 -6 0 3.40 5.80 -8 -6 1 1.10 1.90 -8 -6 1 1.40 1.60 -8 -6 1 2.90 1.60 -8 -6 1 1.50 1.50 -8 -6 1 -1.80 3.40 -8 -6 1 0.70 5.20 -8 -6 1 1.30 1.80 -7 -5 1 75.89 8.00 -7 -5 1 71.69 8.10 -7 -5 1 75.19 7.20 -7 -5 1 74.09 9.70 -7 -5 1 78.49 9.60 -7 -5 1 81.79 9.00 -7 -5 1 82.89 7.80 -7 -5 1 63.99 6.30 -7 -5 1 80.89 10.30 -7 -5 1 72.29 7.70 -7 -5 1 72.09 6.80 -6 -4 1 137.19 10.50 -6 -4 1 129.39 20.10 -6 -4 1 115.19 13.90 -6 -4 1 137.49 31.80 -6 -4 1 128.59 11.10 -6 -4 1 130.79 10.20 -6 -4 1 133.39 11.30 -6 -4 1 135.99 11.10 -6 -4 1 137.59 12.30 -6 -4 1 137.89 11.80 -6 -4 1 128.29 10.90 -6 -4 1 138.89 11.70 -6 -4 1 150.08 12.20 -6 -4 1 139.99 12.30 -6 -4 1 127.19 10.00 6 4 -1 147.69 16.90 -5 -3 1 30.00 8.10 5 3 -1 17.20 4.90 -4 -2 1 328.87 25.80 -4 -2 1 361.36 26.90 -4 -2 1 348.47 27.90 4 2 -1 391.66 27.20 -3 -1 1 511.05 39.60 -3 -1 1 565.04 39.50 -3 -1 1 603.64 39.40 -3 -1 1 669.83 39.60 3 1 -1 589.34 39.60 -2 0 1 4484.75 291.37 -2 0 1 4586.64 291.77 2 0 -1 4726.53 294.47 2 0 -1 4665.53 291.47 1 -1 -1 5151.88 320.37 1 -1 -1 5013.70 320.47 1 -1 -1 5128.29 320.17 1 -1 -1 4993.00 320.47 0 2 1 1112.49 65.69 0 -2 -1 975.10 65.99 0 -2 -1 1000.80 66.69 0 -2 -1 908.51 66.29 0 -2 -1 1004.70 68.29 1 3 1 242.48 18.30 1 3 1 219.88 17.60 -1 -3 -1 198.28 19.80 -1 -3 -1 220.28 21.90 -1 -3 -1 222.08 21.50 -1 -3 -1 215.98 19.60 2 4 1 56.19 11.10 -2 -4 -1 58.49 6.30 -2 -4 -1 61.79 8.70 -2 -4 -1 50.69 6.40 -2 -4 -1 44.80 7.40 -2 -4 -1 48.00 11.20 -2 -4 -1 55.19 6.80 -2 -4 -1 71.99 15.50 -2 -4 -1 43.30 5.80 -2 -4 -1 50.79 5.90 -2 -4 -1 54.49 5.50 -2 -4 -1 42.10 6.00 -2 -4 -1 55.39 7.30 -2 -4 -1 43.20 5.00 -2 -4 -1 55.29 5.40 -2 -4 -1 54.79 6.30 -2 -4 -1 45.60 6.40 -2 -4 -1 49.60 6.20 -2 -4 -1 44.30 6.90 -2 -4 -1 51.39 6.10 3 5 1 44.20 10.80 -3 -5 -1 41.90 5.70 -3 -5 -1 35.40 6.10 -3 -5 -1 45.60 6.10 -3 -5 -1 42.20 7.00 -3 -5 -1 43.10 7.30 -3 -5 -1 46.10 5.10 -3 -5 -1 31.40 5.70 -3 -5 -1 52.99 6.50 -3 -5 -1 48.20 5.60 -3 -5 -1 42.10 7.10 -3 -5 -1 48.30 6.40 -3 -5 -1 48.90 6.20 -3 -5 -1 48.20 6.30 -3 -5 -1 38.30 6.50 -3 -5 -1 51.39 6.60 -4 -6 -1 13.50 3.90 -4 -6 -1 4.20 8.50 -4 -6 -1 17.50 3.30 -4 -6 -1 14.40 4.90 -4 -6 -1 5.90 4.50 -4 -6 -1 11.10 2.70 -4 -6 -1 14.80 3.60 -4 -6 -1 19.00 2.90 -4 -6 -1 14.50 4.10 -4 -6 -1 9.10 6.20 -10 -6 2 11.70 4.10 -10 -6 2 10.80 4.10 -10 -6 2 10.10 2.80 -10 -6 2 15.30 2.30 -10 -6 2 14.40 2.50 -10 -6 2 11.50 2.30 -9 -5 2 49.10 6.50 -9 -5 2 47.20 4.90 -9 -5 2 41.80 5.10 -9 -5 2 51.89 8.80 -9 -5 2 53.79 6.80 -9 -5 2 50.39 5.50 -9 -5 2 37.70 7.20 -9 -5 2 44.10 5.60 -9 -5 2 36.70 5.00 -9 -5 2 45.90 5.50 9 5 -2 49.99 4.30 9 5 -2 46.60 4.70 -8 -4 2 95.39 9.60 -8 -4 2 82.19 11.30 -8 -4 2 100.59 7.70 -8 -4 2 90.79 8.80 -8 -4 2 95.89 8.30 -8 -4 2 71.99 9.00 -8 -4 2 101.29 8.40 -8 -4 2 96.49 9.70 -8 -4 2 79.89 8.40 -8 -4 2 101.19 8.00 -8 -4 2 95.79 9.10 -8 -4 2 89.79 9.90 8 4 -2 87.99 7.10 8 4 -2 76.99 17.40 8 4 -2 93.89 7.80 -7 -3 2 628.14 39.00 -7 -3 2 546.65 37.40 -7 -3 2 597.54 38.50 -7 -3 2 547.35 37.30 -7 -3 2 554.24 38.10 -7 -3 2 564.64 37.80 -7 -3 2 551.14 43.40 7 3 -2 621.64 36.60 7 3 -2 521.85 44.30 7 3 -2 541.35 36.50 7 3 -2 511.45 37.20 -6 -2 2 144.29 14.90 -6 -2 2 133.69 13.40 6 2 -2 125.59 14.60 6 2 -2 114.79 12.70 6 2 -2 111.59 8.60 6 2 -2 97.79 8.00 -5 -1 2 958.10 59.39 -5 -1 2 727.43 58.39 -5 -1 2 864.41 58.49 -5 -1 2 972.70 59.19 5 1 -2 955.10 61.49 5 1 -2 807.52 59.09 -4 0 2 2243.78 150.28 -4 0 2 2506.05 150.18 -4 0 2 2238.78 150.68 4 0 -2 2278.57 150.68 4 0 -2 2515.85 153.38 -3 1 2 31.10 4.30 -3 1 2 39.20 4.50 3 -1 -2 43.30 4.90 3 -1 -2 37.40 5.10 -2 2 2 216.48 16.90 2 -2 -2 207.78 17.40 2 -2 -2 220.78 16.50 2 -2 -2 209.38 17.20 2 -2 -2 206.48 16.90 -1 3 2 526.55 34.80 -1 3 2 469.35 33.60 1 -3 -2 494.15 37.70 1 -3 -2 492.45 36.50 1 -3 -2 464.25 37.80 0 4 2 47.30 9.00 0 -4 -2 58.79 7.50 0 -4 -2 50.29 7.00 0 -4 -2 61.29 5.40 0 -4 -2 55.29 7.10 0 -4 -2 48.30 6.60 0 -4 -2 52.09 6.70 0 -4 -2 57.59 6.80 0 -4 -2 47.70 5.80 0 -4 -2 43.60 11.10 0 -4 -2 53.09 6.20 0 -4 -2 44.60 6.70 0 -4 -2 41.40 9.70 0 -4 -2 51.29 6.20 0 -4 -2 50.59 5.40 0 -4 -2 53.19 8.20 0 -4 -2 58.39 6.40 0 -4 -2 64.79 6.30 0 -4 -2 50.49 5.20 0 -4 -2 58.49 6.00 -1 -5 -2 385.76 29.30 -1 -5 -2 390.86 28.50 -1 -5 -2 412.76 28.40 -1 -5 -2 446.06 29.60 -1 -5 -2 430.16 29.00 -1 -5 -2 411.36 27.90 -1 -5 -2 402.36 29.10 -1 -5 -2 377.36 29.00 -1 -5 -2 407.66 30.50 -1 -5 -2 401.36 29.10 -1 -5 -2 415.46 30.10 -1 -5 -2 385.46 28.70 -1 -5 -2 357.76 27.90 -1 -5 -2 420.86 29.30 -1 -5 -2 436.26 29.50 -1 -5 -2 440.36 29.50 -1 -5 -2 429.06 28.30 -1 -5 -2 434.96 28.20 -1 -5 -2 428.86 31.90 -2 -6 -2 27.40 4.70 -2 -6 -2 23.80 4.70 -2 -6 -2 11.20 6.00 -2 -6 -2 12.50 5.30 -2 -6 -2 16.60 5.50 -2 -6 -2 17.80 3.70 -2 -6 -2 14.90 5.90 -2 -6 -2 24.00 3.60 -2 -6 -2 14.50 8.00 -11 -5 3 2.70 1.70 -11 -5 3 2.50 1.70 -11 -5 3 1.80 3.50 -11 -5 3 4.10 1.80 -11 -5 3 1.40 2.10 -11 -5 3 0.70 2.30 -11 -5 3 2.70 5.90 -11 -5 3 1.90 1.70 -11 -5 3 2.20 1.70 11 5 -3 0.50 1.60 11 5 -3 1.20 1.50 11 5 -3 2.20 1.10 11 5 -3 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-9 2.80 1.80 -8 2 -9 3.20 2.10 8 -2 9 3.50 1.40 8 -2 9 4.70 1.60 -7 3 -9 24.60 6.80 -7 3 -9 16.20 2.70 -7 3 -9 11.90 2.80 -7 3 -9 10.40 2.70 7 -3 9 16.20 2.50 7 -3 9 9.90 2.30 7 -3 9 19.60 3.50 -6 4 -9 1.30 1.10 -6 4 -9 0.40 1.40 6 -4 9 2.00 1.10 6 -4 9 1.10 1.50 6 -4 9 1.50 1.60 6 -4 9 1.60 1.80 -5 5 -9 9.40 2.00 5 -5 9 13.00 2.20 -13 -1 -8 0.80 1.40 -13 -1 -8 0.40 1.10 -13 -1 -8 -0.40 1.30 -13 -1 -8 1.60 0.80 13 1 8 2.20 0.80 13 1 8 1.90 1.00 13 1 8 2.60 1.00 -12 0 -8 21.70 3.20 -12 0 -8 20.30 2.60 12 0 8 22.40 2.80 12 0 8 17.20 2.80 12 0 8 23.10 2.20 -11 1 -8 2.80 1.80 -11 1 -8 5.90 2.10 11 -1 8 8.80 1.90 11 -1 8 5.20 1.40 11 -1 8 2.70 1.60 -10 2 -8 58.29 5.10 -10 2 -8 50.89 5.60 -10 2 -8 51.09 6.10 -10 2 -8 55.29 5.20 10 -2 8 60.79 5.50 10 -2 8 55.99 5.10 10 -2 8 63.19 5.00 -9 3 -8 43.00 4.10 -9 3 -8 36.10 4.90 -9 3 -8 44.80 4.50 9 -3 8 43.60 4.70 9 -3 8 42.80 4.60 9 -3 8 44.60 4.00 -8 4 -8 13.20 2.50 -8 4 -8 11.90 2.40 8 -4 8 8.20 2.00 8 -4 8 10.00 1.80 8 -4 8 5.80 2.00 8 -4 8 4.40 2.50 -7 5 -8 2.40 1.40 7 -5 8 4.80 1.40 7 -5 8 5.90 1.60 -15 -1 -7 2.70 1.10 -15 -1 -7 2.20 0.70 15 1 7 2.20 1.00 -14 0 -7 -0.90 0.80 -14 0 -7 0.10 0.70 -14 0 -7 0.90 1.40 -14 0 -7 0.80 1.20 14 0 7 0.50 0.90 14 0 7 -0.20 1.00 -13 1 -7 40.30 6.40 -13 1 -7 36.80 3.80 -13 1 -7 43.30 3.80 13 -1 7 42.10 3.90 13 -1 7 40.60 3.70 -12 2 -7 53.69 4.40 -12 2 -7 49.40 5.20 -12 2 -7 54.79 4.80 12 -2 7 46.20 4.40 12 -2 7 49.80 4.50 -11 3 -7 6.10 1.30 -11 3 -7 4.30 1.90 -11 3 -7 4.20 1.90 -11 3 -7 4.30 1.40 11 -3 7 4.50 1.30 11 -3 7 4.40 1.60 11 -3 7 3.80 1.50 11 -3 7 3.50 1.80 -10 4 -7 0.70 1.00 -10 4 -7 1.10 1.30 -10 4 -7 3.00 1.10 10 -4 7 2.00 1.40 10 -4 7 1.60 1.20 10 -4 7 1.00 1.60 10 -4 7 1.10 1.20 10 -4 7 0.70 0.80 -16 0 -6 0.40 0.80 -16 0 -6 0.50 0.90 -16 0 -6 0.20 0.60 16 0 6 0.60 0.80 16 0 6 0.10 0.70 -15 1 -6 37.60 3.90 -15 1 -6 44.00 3.50 15 -1 6 38.40 3.60 -14 2 -6 3.60 1.10 -14 2 -6 4.50 1.70 -14 2 -6 4.70 2.00 -14 2 -6 3.30 1.60 14 -2 6 7.00 1.50 -13 3 -6 18.10 2.50 -13 3 -6 18.50 3.40 -13 3 -6 18.10 2.20 13 -3 6 19.30 2.00 13 -3 6 11.60 2.50 13 -3 6 16.20 3.00 -12 4 -6 20.10 3.20 -12 4 -6 20.30 2.40 12 -4 6 17.20 2.60 -17 1 -5 20.60 2.20 -16 2 -5 1.10 0.70 -16 2 -5 0.00 1.30 16 -2 5 1.70 0.60 16 -2 5 1.70 0.90 15 -3 5 3.00 1.10 15 -3 5 1.90 1.10 15 -3 5 2.40 0.70 6 0 -18 -0.10 1.00 -6 0 18 0.10 0.50 7 1 -18 7.30 1.50 -7 -1 18 4.80 1.10 3 -1 -17 0.80 1.10 3 -1 -17 3.30 1.30 3 -1 -17 4.60 1.10 -3 1 17 2.40 0.80 -3 1 17 3.00 0.70 4 0 -17 1.50 1.00 4 0 -17 0.60 1.10 -4 0 17 0.80 0.80 5 1 -17 11.80 2.30 5 1 -17 10.90 1.90 5 1 -17 10.50 1.70 -5 -1 17 13.90 1.80 6 2 -17 0.20 0.90 6 2 -17 1.50 0.70 -6 -2 17 0.90 0.70 0 -2 -16 0.40 0.90 0 -2 -16 1.20 0.50 0 -2 -16 2.50 1.00 0 -2 -16 0.50 0.90 0 2 16 1.20 0.50 1 -1 -16 2.50 1.40 1 -1 -16 2.80 1.20 1 -1 -16 2.20 0.70 1 -1 -16 -0.70 1.00 -1 1 16 1.00 0.90 -1 1 16 1.80 0.90 -1 1 16 1.30 0.70 2 0 -16 3.50 1.70 2 0 -16 5.80 1.20 2 0 -16 6.90 1.50 -2 0 16 6.10 1.20 -2 0 16 8.00 1.90 3 1 -16 2.60 1.50 3 1 -16 3.60 1.40 -3 -1 16 4.50 1.40 -3 -1 16 4.90 1.30 4 2 -16 5.00 1.60 4 2 -16 4.60 1.20 -4 -2 16 2.00 1.10 -4 -2 16 5.10 1.30 5 3 -16 9.80 1.90 5 3 -16 12.80 1.80 -5 -3 16 9.90 2.10 -5 -3 16 9.20 1.40 -2 -2 -15 0.50 0.80 -2 -2 -15 -0.50 0.90 -2 -2 -15 -0.10 0.90 -2 -2 -15 -0.10 0.50 2 2 15 0.30 0.50 2 2 15 0.60 0.80 -1 -1 -15 0.30 1.20 -1 -1 -15 1.20 1.20 -1 -1 -15 2.00 1.50 -1 -1 -15 2.10 0.90 -1 -1 -15 -0.30 1.30 1 1 15 2.70 0.80 1 1 15 2.60 1.00 1 1 15 2.60 1.00 0 0 -15 4.80 1.60 0 0 -15 4.70 1.40 0 0 -15 3.50 1.90 0 0 -15 5.40 1.10 0 0 -15 6.50 1.50 0 0 -15 2.00 1.90 0 0 15 5.10 1.10 0 0 15 5.90 1.40 0 0 15 -0.50 3.00 1 1 -15 14.00 2.40 1 1 -15 9.20 2.30 -1 -1 15 15.80 2.60 -1 -1 15 15.70 2.40 2 2 -15 11.80 2.20 -2 -2 15 8.70 2.00 -2 -2 15 13.20 2.10 3 3 -15 1.50 0.80 3 3 -15 1.60 1.10 -3 -3 15 0.90 0.80 -3 -3 15 -0.30 0.80 -3 -3 15 0.70 1.10 -4 -2 -14 2.60 1.00 -4 -2 -14 6.70 1.20 -4 -2 -14 4.90 1.20 -4 -2 -14 4.80 1.20 4 2 14 4.80 0.90 -3 -1 -14 0.90 1.30 -3 -1 -14 0.30 1.40 -3 -1 -14 2.30 1.50 -3 -1 -14 0.70 0.80 -3 -1 -14 -1.10 1.30 -3 -1 -14 -1.10 1.60 -3 -1 -14 -0.10 1.10 3 1 14 -0.50 1.00 3 1 14 0.30 0.70 3 1 14 0.60 0.80 3 1 14 -0.60 1.30 3 1 14 -0.20 0.90 -2 0 -14 1.50 1.60 -2 0 -14 0.70 1.60 -2 0 -14 1.80 1.50 -2 0 -14 1.10 1.20 -2 0 -14 1.60 0.90 -2 0 -14 0.90 1.30 2 0 14 -1.10 1.10 2 0 14 0.40 0.80 2 0 14 0.80 1.10 2 0 14 -2.10 1.90 -1 1 -14 71.39 6.20 -1 1 -14 79.29 6.20 -1 1 -14 69.59 6.70 1 -1 14 79.89 6.30 0 2 -14 7.00 1.60 0 2 -14 7.30 1.60 0 -2 14 5.20 1.40 0 -2 14 3.20 1.30 1 3 -14 2.70 1.60 1 3 -14 4.20 1.50 -1 -3 14 3.40 1.20 -1 -3 14 5.10 1.60 -2 -4 14 9.80 1.40 -2 -4 14 9.70 2.30 -6 -2 -13 1.60 1.20 -6 -2 -13 1.30 0.60 -6 -2 -13 -0.10 1.00 -6 -2 -13 1.90 0.80 -6 -2 -13 0.70 0.90 6 2 13 1.70 0.90 -5 -1 -13 4.70 1.60 -5 -1 -13 5.10 1.60 -5 -1 -13 2.50 1.30 -5 -1 -13 2.70 1.10 -5 -1 -13 1.40 1.50 -5 -1 -13 2.80 1.10 -5 -1 -13 1.80 1.90 5 1 13 0.60 1.50 5 1 13 4.80 1.00 5 1 13 1.10 1.10 5 1 13 4.30 1.20 -4 0 -13 54.59 4.70 -4 0 -13 49.50 5.30 -4 0 -13 49.20 4.80 -4 0 -13 54.89 5.80 -4 0 -13 59.79 5.20 4 0 13 57.19 4.90 4 0 13 56.29 4.20 -3 1 -13 53.39 5.50 -3 1 -13 55.29 5.20 -3 1 -13 49.90 5.00 3 -1 13 59.69 5.00 -2 2 -13 11.50 2.40 -2 2 -13 13.50 2.20 2 -2 13 17.30 2.50 2 -2 13 16.50 2.40 -1 3 -13 1.40 1.60 -1 3 -13 0.90 1.40 -1 3 -13 3.00 1.10 1 -3 13 4.30 1.30 1 -3 13 1.00 1.70 1 -3 13 3.40 1.30 1 -3 13 2.30 1.80 0 4 -13 2.40 1.30 0 -4 13 5.50 1.30 0 -4 13 4.10 1.00 0 -4 13 3.10 1.70 0 -4 13 3.70 1.40 -8 -2 -12 2.60 0.80 -8 -2 -12 1.90 1.00 -8 -2 -12 1.20 1.10 -8 -2 -12 2.20 0.90 8 2 12 3.90 0.70 -7 -1 -12 5.60 1.50 -7 -1 -12 4.70 1.30 -7 -1 -12 2.00 1.90 -7 -1 -12 7.60 1.50 -7 -1 -12 4.80 2.00 -7 -1 -12 3.70 2.00 7 1 12 7.80 1.30 7 1 12 6.90 1.70 7 1 12 2.70 1.40 -6 0 -12 30.70 3.50 -6 0 -12 30.60 3.10 -6 0 -12 27.10 3.60 -6 0 -12 31.00 4.00 6 0 12 30.60 3.30 6 0 12 24.00 3.10 6 0 12 30.80 2.70 -5 1 -12 -0.80 1.50 -5 1 -12 0.70 1.40 -5 1 -12 1.10 1.70 5 -1 12 -1.20 3.50 5 -1 12 1.00 1.30 5 -1 12 1.30 1.10 -4 2 -12 10.80 2.10 4 -2 12 3.70 7.50 4 -2 12 11.30 2.30 -3 3 -12 0.20 1.20 -3 3 -12 0.70 1.30 -3 3 -12 2.00 1.60 3 -3 12 0.50 1.00 3 -3 12 0.10 1.30 -2 4 -12 19.40 2.30 2 -4 12 14.30 2.00 2 -4 12 15.60 2.70 -10 -2 -11 12.10 1.70 10 2 11 17.10 1.50 -9 -1 -11 23.30 2.80 -9 -1 -11 20.70 2.40 -9 -1 -11 16.70 3.00 9 1 11 25.70 2.20 9 1 11 26.10 2.60 -8 0 -11 10.80 2.10 -8 0 -11 10.20 2.00 8 0 11 13.10 2.20 8 0 11 10.90 1.70 -7 1 -11 11.50 2.50 -7 1 -11 19.80 3.40 7 -1 11 8.10 5.20 -6 2 -11 25.60 4.00 -6 2 -11 36.10 3.50 -6 2 -11 29.60 3.90 6 -2 11 35.80 3.50 6 -2 11 31.30 3.40 -5 3 -11 13.30 2.50 -5 3 -11 6.80 2.10 -5 3 -11 9.60 2.40 -4 4 -11 40.90 3.60 4 -4 11 35.10 3.30 4 -4 11 39.10 4.00 -11 -1 -10 8.10 2.30 -11 -1 -10 4.40 1.80 -11 -1 -10 8.60 1.50 -10 0 -10 1.40 1.30 -10 0 -10 2.60 1.60 -10 0 -10 1.70 1.70 -10 0 -10 0.00 1.30 -10 0 -10 1.50 1.10 10 0 10 3.00 0.80 10 0 10 1.40 1.10 -9 1 -10 3.10 1.70 -9 1 -10 1.90 1.60 -9 1 -10 4.00 1.60 -9 1 -10 0.70 1.30 9 -1 10 3.80 1.70 9 -1 10 3.80 1.30 9 -1 10 3.20 1.30 -8 2 -10 4.20 1.80 -8 2 -10 2.70 2.10 -8 2 -10 2.50 1.80 8 -2 10 2.70 1.20 8 -2 10 1.20 1.20 -7 3 -10 0.30 1.30 -7 3 -10 1.80 1.50 -7 3 -10 1.00 1.00 7 -3 10 0.50 1.40 7 -3 10 0.30 1.20 7 -3 10 1.00 1.00 -6 4 -10 8.30 1.80 6 -4 10 4.90 1.70 6 -4 10 8.10 1.90 6 -4 10 7.30 1.50 -13 -1 -9 -0.30 0.80 13 1 9 -0.10 0.60 13 1 9 -0.10 0.50 -12 0 -9 6.00 1.40 -12 0 -9 5.20 1.90 -12 0 -9 9.50 2.00 -12 0 -9 6.00 2.00 -12 0 -9 5.70 1.20 12 0 9 5.50 1.40 -11 1 -9 8.50 1.90 -11 1 -9 8.90 1.70 -11 1 -9 5.70 1.30 11 -1 9 7.20 1.50 11 -1 9 5.10 1.80 -10 2 -9 3.30 1.70 10 -2 9 3.80 1.30 10 -2 9 6.60 1.40 10 -2 9 5.70 1.60 -9 3 -9 0.20 1.00 -9 3 -9 0.10 1.30 9 -3 9 1.20 1.00 9 -3 9 2.10 1.30 9 -3 9 -0.30 1.30 -8 4 -9 47.10 4.00 8 -4 9 44.60 4.00 8 -4 9 34.40 4.00 8 -4 9 40.50 3.90 -14 0 -8 1.20 0.90 -14 0 -8 -0.40 0.80 -14 0 -8 0.30 0.50 14 0 8 0.40 0.60 14 0 8 0.80 0.70 -13 1 -8 1.50 1.00 -13 1 -8 1.00 1.20 -13 1 -8 2.20 1.30 -13 1 -8 1.90 1.40 13 -1 8 1.90 1.00 13 -1 8 2.20 0.80 -12 2 -8 13.90 2.60 -12 2 -8 12.00 2.20 12 -2 8 13.90 1.90 -11 3 -8 0.50 0.90 -11 3 -8 3.20 1.70 11 -3 8 0.40 0.90 11 -3 8 2.10 1.30 11 -3 8 1.50 0.80 11 -3 8 1.80 1.20 -10 4 -8 1.30 0.80 10 -4 8 -0.30 0.80 -15 1 -7 1.40 0.90 -14 2 -7 3.40 1.20 -14 2 -7 1.90 0.80 14 -2 7 4.30 1.20 14 -2 7 3.00 0.80 -13 3 -7 0.70 0.80 13 -3 7 0.40 0.60 13 -3 7 2.60 1.00 -4 0 18 0.70 0.50 1 -1 -17 3.60 1.10 2 0 -17 4.00 1.30 2 0 -17 1.50 1.20 3 1 -17 1.00 1.20 3 1 -17 2.40 1.10 3 1 -17 3.80 1.00 -3 -1 17 2.80 0.80 4 2 -17 2.30 1.10 4 2 -17 3.60 0.90 -1 -1 -16 9.80 1.80 1 1 16 9.30 1.10 1 1 16 10.30 1.40 0 0 -16 61.39 5.10 0 0 -16 47.80 5.30 0 0 16 65.09 4.70 1 1 -16 1.80 1.00 1 1 -16 1.70 1.30 -1 -1 16 1.00 0.90 2 2 -16 2.10 1.20 -2 -2 16 1.90 0.80 -2 -2 16 1.60 0.80 3 3 -16 1.00 0.90 -3 -3 16 0.20 1.10 -3 -1 -15 0.20 1.00 -3 -1 -15 1.10 1.00 -3 -1 -15 0.70 0.50 -3 -1 -15 0.60 0.80 3 1 15 0.40 0.60 3 1 15 1.10 0.60 -2 0 -15 59.59 5.00 -2 0 -15 55.09 4.50 2 0 15 57.09 4.60 2 0 15 56.79 4.00 -1 1 -15 2.60 1.20 -1 1 -15 0.00 1.50 -1 1 -15 1.60 1.30 1 -1 15 0.70 0.90 1 -1 15 3.40 1.20 0 2 -15 11.80 2.00 0 2 -15 9.00 1.90 0 -2 15 12.00 1.80 1 3 -15 2.80 1.20 1 3 -15 3.30 1.20 -1 -3 15 1.40 0.90 -5 -1 -14 1.90 1.00 -5 -1 -14 -3.50 1.80 -5 -1 -14 0.00 1.00 -5 -1 -14 2.60 1.10 5 1 14 1.20 0.60 5 1 14 0.20 1.20 5 1 14 1.00 0.70 -4 0 -14 20.40 2.60 -4 0 -14 21.30 2.60 -4 0 -14 17.00 2.70 4 0 14 25.10 2.60 4 0 14 22.00 1.90 -3 1 -14 0.40 1.10 -3 1 -14 0.50 1.30 -3 1 -14 1.40 1.20 -3 1 -14 0.30 1.10 3 -1 14 1.90 1.70 3 -1 14 0.50 0.90 -2 2 -14 0.60 1.00 -2 2 -14 0.80 1.20 -2 2 -14 -0.60 1.10 2 -2 14 0.20 0.70 2 -2 14 -0.30 0.80 -1 3 -14 0.10 0.60 -1 3 -14 0.90 1.20 -1 3 -14 0.70 1.00 -1 3 -14 0.40 1.10 1 -3 14 0.30 0.90 1 -3 14 1.10 0.70 1 -3 14 0.60 1.20 -7 -1 -13 8.80 1.80 -7 -1 -13 6.80 1.60 -6 0 -13 30.40 3.20 -6 0 -13 28.00 3.00 -6 0 -13 27.70 3.40 6 0 13 28.80 2.40 6 0 13 32.10 3.00 -5 1 -13 2.70 1.40 -5 1 -13 1.30 1.50 -5 1 -13 3.70 1.50 -5 1 -13 2.80 1.50 5 -1 13 3.80 1.70 5 -1 13 4.90 1.20 -4 2 -13 2.60 1.40 -4 2 -13 3.10 1.30 4 -2 13 1.30 0.90 4 -2 13 3.20 1.10 -3 3 -13 11.30 1.60 -3 3 -13 5.50 1.90 3 -3 13 9.10 2.10 3 -3 13 8.30 1.70 -2 4 -13 21.40 2.40 2 -4 13 18.10 1.80 -9 -1 -12 -0.30 0.70 -9 -1 -12 0.70 0.80 -9 -1 -12 0.30 1.00 9 1 12 0.50 0.40 9 1 12 0.70 0.60 -8 0 -12 2.20 1.20 -8 0 -12 1.90 1.50 -8 0 -12 0.50 1.00 -8 0 -12 0.50 1.20 8 0 12 1.80 0.90 -7 1 -12 5.00 1.50 -7 1 -12 7.60 1.60 7 -1 12 7.30 1.70 -6 2 -12 3.20 1.40 -6 2 -12 -0.70 1.70 6 -2 12 1.90 1.00 6 -2 12 2.60 1.00 -5 3 -12 5.30 1.70 -5 3 -12 3.50 1.70 5 -3 12 7.70 1.80 -4 4 -12 1.60 1.00 4 -4 12 2.00 0.70 4 -4 12 3.10 1.00 4 -4 12 2.60 1.10 -11 -1 -11 -0.40 0.50 -11 -1 -11 1.00 0.90 11 1 11 0.90 0.80 -10 0 -11 5.40 1.70 -10 0 -11 6.30 1.30 -10 0 -11 7.80 1.70 -9 1 -11 26.80 3.00 -9 1 -11 22.90 2.90 9 -1 11 28.60 2.60 9 -1 11 20.50 2.50 -8 2 -11 0.70 1.10 8 -2 11 0.50 0.90 8 -2 11 -0.30 0.90 8 -2 11 0.90 0.80 -7 3 -11 3.40 1.50 -7 3 -11 5.00 1.50 -7 3 -11 6.70 1.80 7 -3 11 5.80 1.10 7 -3 11 5.10 1.50 -6 4 -11 1.10 0.70 -6 4 -11 0.50 0.90 6 -4 11 -0.10 0.50 6 -4 11 0.90 0.90 6 -4 11 -0.20 0.90 -12 0 -10 -0.30 0.80 -12 0 -10 1.40 0.70 12 0 10 0.70 0.60 -11 1 -10 10.00 2.00 -11 1 -10 10.80 1.90 -11 1 -10 12.10 2.30 11 -1 10 13.30 1.80 -10 2 -10 0.50 1.00 -10 2 -10 0.30 0.90 10 -2 10 0.50 0.90 10 -2 10 0.30 0.70 -9 3 -10 0.80 0.80 -9 3 -10 0.40 1.40 9 -3 10 0.80 0.90 9 -3 10 -0.90 0.90 9 -3 10 1.90 1.20 8 -4 10 4.70 1.00 -13 1 -9 0.00 0.80 -13 1 -9 -0.20 0.80 -12 2 -9 13.70 1.80 -12 2 -9 17.40 2.20 12 -2 9 17.90 2.20 12 -2 9 16.80 1.70 -11 3 -9 -0.20 0.80 11 -3 9 1.70 0.60 0 0 17 25.40 2.10 1 1 -17 2.40 1.00 1 1 -17 2.10 1.00 1 1 -17 1.30 0.90 -1 -1 17 3.70 0.90 -2 0 -16 -0.30 0.70 -2 0 -16 0.40 0.80 2 0 16 0.10 0.50 -1 1 -16 8.00 1.40 1 -1 16 9.00 1.40 0 2 -16 1.00 0.80 0 2 -16 0.80 0.70 0 2 -16 0.80 0.80 0 -2 16 0.70 0.70 -4 0 -15 52.39 5.00 -4 0 -15 65.69 5.10 4 0 15 70.09 4.70 -3 1 -15 0.90 0.90 -3 1 -15 1.20 0.80 -3 1 -15 2.00 1.00 -3 1 -15 0.20 1.00 3 -1 15 1.10 0.70 -2 2 -15 0.70 0.80 -2 2 -15 -0.60 0.70 -2 2 -15 0.50 0.80 2 -2 15 -0.80 0.60 1 -3 15 -0.30 0.50 -6 0 -14 1.00 0.90 -6 0 -14 0.30 0.70 -6 0 -14 0.20 0.90 6 0 14 1.10 0.70 -5 1 -14 0.50 0.90 -5 1 -14 1.90 1.00 -5 1 -14 1.20 0.80 5 -1 14 0.50 0.70 -4 2 -14 1.60 1.00 -4 2 -14 2.00 1.00 -4 2 -14 3.20 1.40 3 -3 14 11.10 1.40 -8 0 -13 0.20 0.60 -8 0 -13 0.60 0.80 8 0 13 0.60 0.60 -7 1 -13 9.80 1.70 -7 1 -13 11.80 1.80 7 -1 13 8.60 2.10 -6 2 -13 2.00 1.10 -6 2 -13 0.70 1.00 6 -2 13 2.30 1.10 6 -2 13 2.30 0.70 -5 3 -13 0.90 0.80 5 -3 13 0.30 0.70 5 -3 13 2.10 0.60 -10 0 -12 1.30 0.90 -10 0 -12 1.50 0.70 -9 1 -12 0.00 0.90 -9 1 -12 0.00 0.70 -9 1 -12 -0.70 0.70 9 -1 12 0.20 0.60 -8 2 -12 2.20 1.00 -8 2 -12 1.70 0.90 8 -2 12 2.90 0.70 8 -2 12 1.50 0.90 -7 3 -12 0.30 0.70 7 -3 12 1.10 0.80 7 -3 12 1.00 0.80 7 -3 12 1.70 0.60 -11 1 -11 1.00 0.60 -11 1 -11 -0.20 0.90 -11 1 -11 -0.10 0.90 -10 2 -11 11.20 1.50 -10 2 -11 15.90 2.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 66830 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.46813(16) 0.7831(4) 0.3251(2) 0.0541(6) Uani d . . . 1 . . C C1 0.6548(2) 0.5451(6) 0.2452(3) 0.0458(7) Uani d . . . 1 . . H H1O 0.441(3) 0.822(9) 0.366(3) 0.061(11) Uiso d . . . 1 . . C C2 0.6374(2) 0.7353(6) 0.3105(2) 0.0463(7) Uani d . . . 1 . . H H2 0.59132 0.841583 0.266489 0.056 Uiso calc U . R 1 . . O O2 0.68844(15) 0.9942(5) 0.45114(18) 0.0550(6) Uani d . . . 1 . . C C3 0.6102(2) 0.6360(6) 0.3931(3) 0.0494(8) Uani d . . . 1 . . H H3 0.644725 0.489172 0.423087 0.059 Uiso calc U . R 1 . . O O3 0.61237(18) 0.8744(6) 0.5376(2) 0.0688(8) Uani d . . . 1 . . C C5 0.4907(2) 0.3670(7) 0.2847(3) 0.0524(8) Uani d . . . 1 . . H H5A 0.430611 0.336448 0.269767 0.063 Uiso calc U . R 1 . . H H5B 0.52108 0.217914 0.316932 0.063 Uiso calc U . R 1 . . C C6 0.5015(2) 0.3933(6) 0.1839(3) 0.0508(8) Uani d . . . 1 . . H H6 0.474575 0.244241 0.145702 0.061 Uiso calc U . R 1 . . C C7 0.5909(2) 0.3851(6) 0.1877(2) 0.0469(7) Uani d . . . 1 . . C C15 0.7037(2) 0.0061(7) 0.0545(3) 0.0597(9) Uani d . . . 1 . . H H15A 0.687271 -0.155359 0.069537 0.09 Uiso calc U . R 1 . . H H15B 0.763314 0.005076 0.064982 0.09 Uiso calc U . R 1 . . H H15C 0.670799 0.04764 -0.015108 0.09 Uiso calc U . R 1 . . C C14 0.4526(2) 0.6054(8) 0.1195(3) 0.0578(9) Uani d . . . 1 . . H H14A 0.478444 0.759714 0.149434 0.087 Uiso calc U . R 1 . . H H14B 0.394619 0.600776 0.115569 0.087 Uiso calc U . R 1 . . H H14C 0.453613 0.591236 0.052321 0.087 Uiso calc U . R 1 . . C C13 0.6349(2) 0.8396(7) 0.4693(3) 0.0541(8) Uani d . . . 1 . . C C8 0.6095(2) 0.2136(6) 0.1271(3) 0.0498(8) Uani d . . . 1 . . H H8 0.566362 0.10735 0.087717 0.06 Uiso calc U . R 1 . . C C10 0.7506(2) 0.3512(6) 0.1797(3) 0.0518(8) Uani d . . . 1 . . H H10 0.80505 0.341674 0.177821 0.062 Uiso calc U . R 1 . . C C4 0.5178(2) 0.5691(6) 0.3619(3) 0.0503(8) Uani d . . . 1 . . H H4 0.508247 0.512322 0.422558 0.06 Uiso calc U . R 1 . . C C12 0.7105(2) 0.9006(6) 0.3696(3) 0.0499(7) Uani d . . . 1 . . H H12A 0.763477 0.807378 0.395607 0.06 Uiso calc U . R 1 . . H H12B 0.716832 1.035184 0.327331 0.06 Uiso calc U . R 1 . . C C9 0.6881(2) 0.1918(6) 0.1221(3) 0.0504(8) Uani d . . . 1 . . C C11 0.7334(2) 0.5236(6) 0.2398(3) 0.0489(7) Uani d . . . 1 . . H H11 0.776759 0.630263 0.278424 0.059 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0602(13) 0.0369(12) 0.0711(14) 0.0070(10) 0.0315(12) 0.0018(11) C1 0.0518(16) 0.0302(15) 0.0585(17) 0.0009(12) 0.0241(13) 0.0027(12) C2 0.0489(16) 0.0327(16) 0.0595(17) 0.0013(13) 0.0227(14) 0.0027(14) O2 0.0599(13) 0.0441(13) 0.0648(14) -0.0062(11) 0.0275(11) -0.0074(12) C3 0.0546(18) 0.0366(17) 0.0585(17) 0.0023(13) 0.0230(14) 0.0025(13) O3 0.0747(16) 0.073(2) 0.0676(15) -0.0128(15) 0.0373(13) -0.0124(14) C5 0.0513(17) 0.0350(16) 0.076(2) -0.0031(14) 0.0290(15) -0.0014(15) C6 0.0502(17) 0.0349(16) 0.0681(19) -0.0005(13) 0.0231(14) -0.0050(15) C7 0.0540(17) 0.0300(14) 0.0575(17) 0.0014(13) 0.0218(13) 0.0006(13) C15 0.067(2) 0.0450(19) 0.076(2) -0.0031(17) 0.0372(18) -0.0100(18) C14 0.057(2) 0.052(2) 0.066(2) 0.0052(16) 0.0243(16) -0.0024(17) C13 0.0557(18) 0.046(2) 0.0620(19) -0.0025(15) 0.0239(15) -0.0022(15) C8 0.0558(17) 0.0366(16) 0.0588(18) 0.0009(13) 0.0235(14) 0.0004(14) C10 0.0527(17) 0.0408(18) 0.069(2) -0.0001(14) 0.0309(15) -0.0005(15) C4 0.0559(18) 0.0339(17) 0.0653(19) 0.0038(13) 0.0275(15) 0.0046(13) C12 0.0555(17) 0.0373(16) 0.0610(18) -0.0040(14) 0.0264(14) -0.0022(14) C9 0.0575(19) 0.0357(17) 0.0613(18) 0.0018(13) 0.0258(15) 0.0012(14) C11 0.0522(16) 0.0348(16) 0.0622(18) -0.0018(13) 0.0241(14) -0.0010(14) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C4 O1 H1O . . 110.(3) ? C11 C1 C7 . . 118.4(3) ? C11 C1 C2 . . 121.2(3) ? C7 C1 C2 . . 120.4(3) ? C1 C2 C12 . . 116.5(3) ? C1 C2 C3 . . 115.4(3) ? C12 C2 C3 . . 101.7(3) ? C1 C2 H2 . . 107.6 ? C12 C2 H2 . . 107.6 ? C3 C2 H2 . . 107.6 ? C13 O2 C12 . . 109.7(3) ? C13 C3 C4 . . 111.8(3) ? C13 C3 C2 . . 102.6(3) ? C4 C3 C2 . . 116.2(3) ? C13 C3 H3 . . 108.6 ? C4 C3 H3 . . 108.6 ? C2 C3 H3 . . 108.6 ? C4 C5 C6 . . 120.8(3) ? C4 C5 H5A . . 107.1 ? C6 C5 H5A . . 107.1 ? C4 C5 H5B . . 107.1 ? C6 C5 H5B . . 107.1 ? H5A C5 H5B . . 106.8 ? C7 C6 C14 . . 111.4(3) ? C7 C6 C5 . . 116.1(3) ? C14 C6 C5 . . 114.4(3) ? C7 C6 H6 . . 104.5 ? C14 C6 H6 . . 104.5 ? C5 C6 H6 . . 104.5 ? C8 C7 C1 . . 118.4(3) ? C8 C7 C6 . . 117.5(3) ? C1 C7 C6 . . 124.0(3) ? C9 C15 H15A . . 109.5 ? C9 C15 H15B . . 109.5 ? H15A C15 H15B . . 109.5 ? C9 C15 H15C . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? C6 C14 H14A . . 109.5 ? C6 C14 H14B . . 109.5 ? H14A C14 H14B . . 109.5 ? C6 C14 H14C . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? O3 C13 O2 . . 120.8(3) ? O3 C13 C3 . . 128.6(3) ? O2 C13 C3 . . 110.6(3) ? C9 C8 C7 . . 123.0(3) ? C9 C8 H8 . . 118.5 ? C7 C8 H8 . . 118.5 ? C11 C10 C9 . . 120.2(3) ? C11 C10 H10 . . 119.9 ? C9 C10 H10 . . 119.9 ? O1 C4 C5 . . 110.4(3) ? O1 C4 C3 . . 108.9(3) ? C5 C4 C3 . . 113.2(3) ? O1 C4 H4 . . 108.0 ? C5 C4 H4 . . 108.0 ? C3 C4 H4 . . 108.0 ? O2 C12 C2 . . 104.6(3) ? O2 C12 H12A . . 110.8 ? C2 C12 H12A . . 110.8 ? O2 C12 H12B . . 110.8 ? C2 C12 H12B . . 110.8 ? H12A C12 H12B . . 108.9 ? C8 C9 C10 . . 117.7(3) ? C8 C9 C15 . . 120.4(3) ? C10 C9 C15 . . 121.9(3) ? C10 C11 C1 . . 122.1(3) ? C10 C11 H11 . . 118.9 ? C1 C11 H11 . . 118.9 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 . 1.435(4) ? O1 H1O . 0.89(5) ? C1 C11 . 1.390(5) ? C1 C7 . 1.412(5) ? C1 C2 . 1.510(4) ? C2 C12 . 1.530(5) ? C2 C3 . 1.535(5) ? C2 H2 . 1.0 ? O2 C13 . 1.349(4) ? O2 C12 . 1.460(4) ? C3 C13 . 1.515(5) ? C3 C4 . 1.529(5) ? C3 H3 . 1.0 ? O3 C13 . 1.203(4) ? C5 C4 . 1.519(5) ? C5 C6 . 1.541(5) ? C5 H5A . 0.99 ? C5 H5B . 0.99 ? C6 C7 . 1.521(5) ? C6 C14 . 1.532(5) ? C6 H6 . 1.0 ? C7 C8 . 1.402(5) ? C15 C9 . 1.504(5) ? C15 H15A . 0.98 ? C15 H15B . 0.98 ? C15 H15C . 0.98 ? C14 H14A . 0.98 ? C14 H14B . 0.98 ? C14 H14C . 0.98 ? C8 C9 . 1.388(5) ? C8 H8 . 0.95 ? C10 C11 . 1.389(5) ? C10 C9 . 1.397(5) ? C10 H10 . 0.95 ? C4 H4 . 1.0 ? C12 H12A . 0.99 ? C12 H12B . 0.99 ? C11 H11 . 0.95 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C11 C1 C2 C12 . . . . 0.0(4) ? C7 C1 C2 C12 . . . . -179.7(3) ? C11 C1 C2 C3 . . . . -119.2(3) ? C7 C1 C2 C3 . . . . 61.1(4) ? C1 C2 C3 C13 . . . . 155.7(3) ? C12 C2 C3 C13 . . . . 28.7(3) ? C1 C2 C3 C4 . . . . -82.0(4) ? C12 C2 C3 C4 . . . . 151.0(3) ? C4 C5 C6 C7 . . . . 70.3(4) ? C4 C5 C6 C14 . . . . -61.6(4) ? C11 C1 C7 C8 . . . . -0.6(5) ? C2 C1 C7 C8 . . . . 179.2(3) ? C11 C1 C7 C6 . . . . -178.0(3) ? C2 C1 C7 C6 . . . . 1.7(5) ? C14 C6 C7 C8 . . . . -101.6(4) ? C5 C6 C7 C8 . . . . 125.2(3) ? C14 C6 C7 C1 . . . . 75.9(4) ? C5 C6 C7 C1 . . . . -57.3(4) ? C12 O2 C13 O3 . . . . 175.6(3) ? C12 O2 C13 C3 . . . . -5.2(4) ? C4 C3 C13 O3 . . . . 38.1(5) ? C2 C3 C13 O3 . . . . 163.3(4) ? C4 C3 C13 O2 . . . . -141.0(3) ? C2 C3 C13 O2 . . . . -15.7(4) ? C1 C7 C8 C9 . . . . 0.8(5) ? C6 C7 C8 C9 . . . . 178.5(3) ? C6 C5 C4 O1 . . . . 65.0(4) ? C6 C5 C4 C3 . . . . -57.5(4) ? C13 C3 C4 O1 . . . . 56.2(4) ? C2 C3 C4 O1 . . . . -61.1(4) ? C13 C3 C4 C5 . . . . 179.4(3) ? C2 C3 C4 C5 . . . . 62.1(4) ? C13 O2 C12 C2 . . . . 24.3(4) ? C1 C2 C12 O2 . . . . -158.7(3) ? C3 C2 C12 O2 . . . . -32.4(3) ? C7 C8 C9 C10 . . . . -0.7(5) ? C7 C8 C9 C15 . . . . -179.1(3) ? C11 C10 C9 C8 . . . . 0.3(5) ? C11 C10 C9 C15 . . . . 178.7(3) ? C9 C10 C11 C1 . . . . 0.0(5) ? C7 C1 C11 C10 . . . . 0.2(5) ? C2 C1 C11 C10 . . . . -179.5(3) ?