#------------------------------------------------------------------------------ #$Date: 2017-01-10 20:51:48 +0000 (Tue, 10 Jan 2017) $ #$Revision: 190349 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500066.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_3500066 loop_ _publ_author_name 'Thierry Maris' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _journal_name_full 'Personal communication to COD' _journal_year 2017 _chemical_formula_moiety 'C18 H11 Br O' _chemical_formula_sum 'C18 H11 Br O' _chemical_formula_weight 323.18 _chemical_name_systematic 'Ethanone, 2-bromo-1-(4-pyrenyl)-' _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2016-04-29 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _cell_angle_alpha 90 _cell_angle_beta 90.857(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.4651(1) _cell_length_b 13.7593(4) _cell_length_c 20.7282(7) _cell_measurement_reflns_used 9977 _cell_measurement_temperature 100 _cell_measurement_theta_max 60.686 _cell_measurement_theta_min 3.355 _cell_volume 1273.33(6) _computing_cell_refinement ; SAINT (2013) V8.37A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_collection ; APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2013) V8.37A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'CMOS Area detector' _diffrn_detector_area_resol_mean 10.24 _diffrn_detector_type 'Bruker Photon 100 CMOS Detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker Venture Metaljet' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Helios MX Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0303 _diffrn_reflns_av_unetI/netI 0.0189 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 19749 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 60.655 _diffrn_reflns_theta_min 3.354 _diffrn_source 'Metal Jet' _diffrn_source_target Ga _diffrn_source_type 'Gallium Liquid Metal Jet Source' _exptl_absorpt_coefficient_mu 2.853 _exptl_absorpt_correction_T_max 0.7519 _exptl_absorpt_correction_T_min 0.6157 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1048 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.8189. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.686 _exptl_crystal_description Needle _exptl_crystal_F_000 648 _exptl_crystal_recrystallization_method 'extracted from the commercial flask' _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector, a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode. ; _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _refine_diff_density_max 0.435 _refine_diff_density_min -0.243 _refine_diff_density_rms 0.084 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 225 _refine_ls_number_reflns 2924 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0230 _refine_ls_R_factor_gt 0.0216 _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^)+(0.0308P)^2^+0.7717P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0600 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2779 _reflns_number_total 2924 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file PyreneCOCH2Br.cif _cod_data_source_block PyreneCOCH2Br _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas ; _cod_database_code 3500066 _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_max 0.894 _shelx_estimated_absorpt_t_min 0.586 _shelx_res_file ; PyreneCOCH2Br.res created by SHELXL-2014/7 TITL PyreneCOCH2Br_a.res in P2(1)/n REM Old TITL PyreneCOCH2Br in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.072, Rweak 0.003, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C18 O Br CELL 1.34139 4.4651 13.7593 20.7282 90 90.857 90 ZERR 4 0.0001 0.0004 0.0007 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br O DISP Br -0.934 1.001 7839.9 DISP C 0.014 0.007 57.748 DISP H -0 0 0.648 DISP O 0.039 0.025 193.954 UNIT 72 44 4 4 L.S. 30 PLAN 10 SIZE 0.04 0.04 0.21 TEMP -173 BOND $H LIST 4 ACTA fmap 2 53 MORE -1 CONF HTAB REM REM REM WGHT 0.030800 0.771700 FVAR 0.49418 BR1 3 0.241755 0.065610 0.414937 11.00000 0.02252 0.02012 = 0.02089 -0.00645 0.00171 -0.00119 O1 4 0.411507 0.309320 0.434772 11.00000 0.03546 0.02303 = 0.01481 0.00093 -0.00311 -0.00259 C1 1 0.394836 0.239596 0.540618 11.00000 0.01325 0.01472 = 0.01391 -0.00158 0.00203 0.00259 C2 1 0.294532 0.157441 0.574293 11.00000 0.01578 0.01510 = 0.01800 -0.00320 0.00268 -0.00133 C3 1 0.386912 0.137685 0.636697 11.00000 0.01851 0.01248 = 0.01906 0.00076 0.00637 -0.00025 C4 1 0.587948 0.199665 0.669020 11.00000 0.01399 0.01325 = 0.01438 0.00107 0.00372 0.00301 C5 1 0.689122 0.180480 0.733962 11.00000 0.02030 0.01515 = 0.01623 0.00644 0.00627 0.00534 C6 1 0.887436 0.238740 0.764410 11.00000 0.01989 0.02147 = 0.01291 0.00408 0.00251 0.00726 C7 1 1.004701 0.323359 0.732869 11.00000 0.01371 0.01710 = 0.01376 -0.00115 0.00250 0.00473 C8 1 0.901956 0.346292 0.669339 11.00000 0.01224 0.01352 = 0.01285 -0.00055 0.00278 0.00348 C9 1 0.693305 0.284088 0.636640 11.00000 0.01188 0.01186 = 0.01322 0.00002 0.00377 0.00289 C10 1 0.593610 0.305837 0.572367 11.00000 0.01236 0.01254 = 0.01293 -0.00057 0.00269 0.00326 C11 1 0.696391 0.395159 0.544162 11.00000 0.01779 0.01433 = 0.01210 0.00223 0.00287 0.00244 C12 1 0.891155 0.454773 0.576020 11.00000 0.01828 0.01341 = 0.01556 0.00227 0.00445 -0.00014 C13 1 1.008417 0.431427 0.638635 11.00000 0.01341 0.01398 = 0.01474 -0.00183 0.00406 0.00210 C14 1 1.222656 0.489860 0.670263 11.00000 0.01706 0.01463 = 0.01999 -0.00404 0.00490 -0.00051 C15 1 1.327182 0.465225 0.731404 11.00000 0.01507 0.02180 = 0.02080 -0.00877 0.00106 0.00055 C16 1 1.217057 0.384035 0.762790 11.00000 0.01729 0.02316 = 0.01460 -0.00424 -0.00046 0.00558 C17 1 0.298949 0.251649 0.472021 11.00000 0.01727 0.01683 = 0.01585 -0.00356 -0.00074 0.00442 C18 1 0.052922 0.185659 0.444941 11.00000 0.01698 0.02440 = 0.02020 -0.00596 -0.00280 0.00439 H12 2 0.943910 0.513746 0.558512 11.00000 0.01871 H2 2 0.169627 0.113406 0.552322 11.00000 0.02478 H5 2 0.611989 0.125486 0.753273 11.00000 0.02758 H15 2 1.475034 0.502259 0.752156 11.00000 0.02967 H3 2 0.319565 0.081805 0.657531 11.00000 0.02882 H11 2 0.621686 0.413060 0.502764 11.00000 0.01968 H18A 2 -0.027989 0.216148 0.406963 11.00000 0.03338 H18B 2 -0.093377 0.165981 0.475223 11.00000 0.02270 H16 2 1.288913 0.366865 0.805756 11.00000 0.02102 H6 2 0.948492 0.227348 0.807564 11.00000 0.02042 H14 2 1.294209 0.546919 0.648784 11.00000 0.02645 HKLF 4 REM PyreneCOCH2Br_a.res in P2(1)/n REM R1 = 0.0216 for 2779 Fo > 4sig(Fo) and 0.0230 for all 2924 data REM 225 parameters refined using 0 restraints END WGHT 0.0309 0.7730 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.435, deepest hole -0.243, 1-sigma level 0.084 Q1 1 0.8164 0.2034 0.7426 11.00000 0.05 0.43 Q2 1 0.3482 0.2028 0.5616 11.00000 0.05 0.43 Q3 1 0.5052 0.2736 0.5586 11.00000 0.05 0.42 Q4 1 1.1255 0.3420 0.7420 11.00000 0.05 0.41 Q5 1 1.2607 0.4216 0.7435 11.00000 0.05 0.40 Q6 1 0.9459 0.2814 0.7480 11.00000 0.05 0.39 Q7 1 0.3176 0.0417 0.4420 11.00000 0.05 0.38 Q8 1 0.8072 0.4218 0.5614 11.00000 0.05 0.38 Q9 1 0.6261 0.2995 0.5969 11.00000 0.05 0.36 Q10 1 0.9654 0.4401 0.6039 11.00000 0.05 0.36 ; _shelx_res_checksum 77698 _shelx_hkl_file ; 1 0 0 -3.70 5.50 -2 0 0 2711.53 96.19 2 0 0 2616.34 96.09 -2 0 0 2659.43 96.09 -3 0 0 1.00 0.80 -3 0 0 0.70 0.60 -3 0 0 0.00 0.50 -3 0 0 0.10 0.80 3 0 0 1.00 0.80 -3 0 0 0.60 0.70 -4 0 0 368.56 14.60 4 0 0 399.26 14.60 4 0 0 392.76 14.60 -4 0 0 374.16 15.40 -4 0 0 392.26 14.70 -4 0 0 390.96 14.60 -4 0 0 403.36 14.70 -5 0 0 -0.50 0.90 5 0 0 0.30 0.90 0 1 0 -0.20 0.10 1 1 0 222.78 8.20 -2 -1 0 95.09 3.70 -2 -1 0 92.49 3.70 -2 -1 0 92.39 3.70 2 -1 0 92.79 3.70 2 1 0 87.59 3.70 -2 1 0 94.69 3.70 -2 1 0 92.59 3.70 -3 -1 0 55.99 2.50 3 -1 0 51.99 2.50 -3 -1 0 51.79 2.60 -3 -1 0 52.29 2.50 -3 -1 0 52.99 2.50 -3 -1 0 54.39 2.40 3 1 0 44.40 2.40 -3 1 0 54.49 2.40 -3 1 0 53.49 2.60 -4 -1 0 25.40 2.20 -4 -1 0 25.80 2.30 -4 -1 0 28.90 1.90 4 -1 0 28.70 2.20 -4 -1 0 29.10 2.00 4 -1 0 31.70 2.00 -4 -1 0 25.20 3.00 -4 1 0 29.70 2.30 4 1 0 27.10 2.00 -4 1 0 29.40 2.00 4 1 0 27.90 2.50 -4 1 0 29.00 2.80 -5 -1 0 11.20 1.30 -5 -1 0 14.20 2.10 5 -1 0 11.20 1.20 5 1 0 11.50 1.30 -5 1 0 12.90 1.90 -5 1 0 11.80 1.30 -5 1 0 15.80 2.80 0 2 0 226.18 8.30 1 -2 0 2892.81 131.99 -1 -2 0 3018.30 113.59 1 2 0 2773.72 114.49 -1 2 0 2895.91 132.39 -2 -2 0 1601.44 57.79 -2 -2 0 1593.94 57.79 2 -2 0 1625.84 57.89 2 -2 0 1611.94 57.89 -2 -2 0 1617.84 57.89 2 2 0 1548.45 57.79 -2 2 0 1568.44 57.89 -2 2 0 1583.14 57.79 -2 2 0 1621.94 57.89 -2 2 0 1624.64 57.79 -3 -2 0 311.07 12.60 -3 -2 0 346.77 12.60 -3 -2 0 333.57 12.70 -3 -2 0 337.17 12.60 3 -2 0 345.17 12.60 -3 -2 0 318.67 12.60 -3 -2 0 351.66 12.60 -3 2 0 339.27 12.70 -3 2 0 339.17 12.70 -3 2 0 355.16 12.60 -4 -2 0 640.24 23.40 -4 -2 0 607.04 23.40 4 -2 0 649.93 23.40 4 -2 0 664.53 23.40 -4 -2 0 583.94 23.60 -4 -2 0 621.54 23.90 -4 2 0 617.54 23.40 4 2 0 647.84 23.40 -4 2 0 651.23 23.50 -4 2 0 656.03 23.40 5 -2 0 145.49 5.70 -5 -2 0 138.89 5.60 5 -2 0 126.59 5.90 -5 2 0 141.39 7.10 5 2 0 139.89 5.70 -5 2 0 137.29 5.90 -5 2 0 136.29 5.60 0 3 0 -0.60 0.30 1 -3 0 0.20 0.50 -1 3 0 -0.60 0.30 -1 3 0 -0.70 0.40 1 3 0 -0.90 0.30 2 -3 0 46.60 2.10 2 -3 0 47.60 2.30 -2 -3 0 45.50 2.10 -2 -3 0 48.90 2.20 -2 -3 0 48.80 2.10 -2 3 0 48.20 2.10 -2 3 0 46.70 2.30 -2 3 0 48.50 2.10 -2 3 0 48.00 2.10 -3 -3 0 33.40 2.10 -3 -3 0 31.40 2.20 -3 -3 0 36.60 2.10 -3 -3 0 33.80 1.80 -3 -3 0 30.90 2.10 3 -3 0 34.50 1.90 -3 -3 0 33.70 1.90 -3 3 0 35.30 2.00 3 3 0 31.40 2.40 -3 3 0 33.50 2.00 -3 3 0 35.80 1.80 -4 -3 0 54.79 2.90 -4 -3 0 53.99 2.90 -4 -3 0 57.89 3.00 4 -3 0 54.79 3.00 4 -3 0 55.89 2.80 -4 3 0 61.99 2.80 -4 3 0 58.89 3.20 -4 3 0 56.59 3.20 4 3 0 53.99 3.00 5 -3 0 19.60 1.90 -5 -3 0 15.70 1.80 5 -3 0 16.60 1.60 -5 3 0 16.80 1.90 -5 3 0 18.70 1.60 -5 3 0 16.90 2.50 -5 3 0 16.70 2.10 0 -4 0 29.80 1.50 0 4 0 29.50 1.60 1 -4 0 2615.34 90.59 -1 -4 0 2463.55 90.59 1 -4 0 2617.64 90.79 -1 -4 0 2292.57 90.49 -1 4 0 2488.85 90.69 -1 4 0 2568.04 90.69 1 4 0 2530.65 90.69 -2 -4 0 10.00 0.90 2 -4 0 8.90 1.00 2 -4 0 9.70 1.40 2 -4 0 10.50 1.20 -2 -4 0 9.70 0.90 -2 4 0 8.80 1.20 -2 4 0 9.00 1.00 2 4 0 10.60 1.10 -2 4 0 9.70 1.00 -2 4 0 9.70 1.30 -3 -4 0 817.02 29.60 -3 -4 0 776.72 29.50 3 -4 0 784.62 29.60 3 -4 0 824.12 29.50 -3 -4 0 785.12 29.40 -3 4 0 835.72 29.50 -3 4 0 823.02 29.60 -4 -4 0 30.90 2.20 4 -4 0 29.00 2.00 -4 -4 0 29.40 2.40 -4 -4 0 32.40 2.10 4 -4 0 29.00 2.10 -4 4 0 29.50 1.90 -4 4 0 26.90 2.50 -4 4 0 28.70 2.60 -5 -4 0 227.68 8.40 -5 -4 0 208.28 8.20 5 -4 0 220.38 8.20 5 -4 0 199.48 8.40 -5 4 0 209.68 8.50 -5 4 0 216.48 8.60 -5 4 0 202.38 8.70 -5 4 0 207.58 8.20 0 -5 0 0.10 0.40 0 5 0 -0.60 0.50 -1 -5 0 147.39 5.40 1 -5 0 149.09 5.40 -1 -5 0 137.69 5.30 -1 -5 0 142.99 5.50 1 -5 0 150.68 5.60 -1 -5 0 138.79 5.30 -1 -5 0 137.99 5.30 1 5 0 136.39 5.60 -1 5 0 145.39 5.50 -1 5 0 144.19 5.60 -2 -5 0 29.70 1.50 -2 -5 0 28.60 1.80 2 -5 0 33.10 1.90 -2 -5 0 33.60 1.60 2 -5 0 33.80 2.20 2 -5 0 30.60 1.60 2 5 0 29.50 2.00 -2 5 0 31.10 1.60 -2 5 0 30.40 1.70 3 -5 0 17.70 1.80 -3 -5 0 13.90 1.50 3 -5 0 15.80 1.90 3 -5 0 16.40 1.30 -3 -5 0 16.50 1.40 -3 -5 0 16.20 1.70 -3 5 0 17.30 1.60 -3 5 0 17.50 1.30 -4 -5 0 5.40 1.20 -4 -5 0 3.70 1.10 4 -5 0 4.80 1.00 4 -5 0 5.20 1.10 -4 5 0 5.90 1.30 -4 5 0 6.70 1.50 -4 5 0 4.10 0.90 -5 -5 0 31.50 2.20 5 -5 0 28.40 1.90 -5 -5 0 27.20 2.30 5 -5 0 27.40 2.50 -5 5 0 32.00 3.00 -5 5 0 32.50 3.40 0 -6 0 429.46 15.30 0 -6 0 392.36 15.00 0 -6 0 416.16 15.10 -1 -6 0 343.97 12.80 1 -6 0 358.26 12.90 -1 -6 0 353.06 13.00 -1 -6 0 339.17 12.70 -1 -6 0 353.76 12.70 1 -6 0 330.77 13.20 1 -6 0 355.66 13.10 -1 -6 0 363.26 12.90 -1 6 0 355.96 13.30 -2 -6 0 1045.80 41.90 2 -6 0 1245.88 42.30 -2 -6 0 1157.38 42.00 2 -6 0 1216.08 42.00 2 -6 0 1150.38 42.20 -2 -6 0 1089.59 41.80 -2 6 0 1184.78 42.00 -2 6 0 1151.28 41.90 3 -6 0 465.15 17.40 -3 -6 0 444.06 17.10 -3 -6 0 448.36 17.30 3 -6 0 466.05 17.60 3 -6 0 456.45 17.60 -3 -6 0 502.05 17.40 -3 6 0 470.65 17.50 -3 6 0 485.35 17.20 4 -6 0 265.97 10.50 -4 -6 0 267.07 10.50 4 -6 0 278.77 10.50 -4 -6 0 273.67 10.60 -4 6 0 285.47 10.40 -4 6 0 270.37 10.80 -5 -6 0 148.09 6.00 5 -6 0 142.19 5.90 5 -6 0 144.19 5.70 -5 6 0 141.99 6.30 -5 6 0 138.39 6.50 0 -7 0 0.60 0.80 0 -7 0 0.10 0.40 0 -7 0 0.40 0.40 -1 -7 0 154.08 6.10 -1 -7 0 152.38 5.90 -1 -7 0 159.58 6.20 1 -7 0 164.38 6.10 1 -7 0 169.58 6.40 -1 7 0 158.28 6.20 -2 -7 0 9.30 1.00 2 -7 0 8.20 1.20 2 -7 0 5.60 0.80 -2 -7 0 6.60 0.90 2 -7 0 4.80 1.00 -2 -7 0 6.20 0.70 -2 -7 0 5.40 0.70 -2 7 0 4.70 0.80 3 -7 0 240.08 9.10 3 -7 0 225.08 9.00 3 -7 0 245.88 9.40 -3 -7 0 209.48 9.00 3 -7 0 242.98 9.40 -3 -7 0 237.88 9.10 -3 7 0 244.08 9.20 -3 7 0 235.88 8.90 4 -7 0 33.70 2.10 4 -7 0 34.00 2.20 -4 -7 0 32.90 2.40 -4 7 0 35.40 2.90 -5 -7 0 19.20 2.00 5 -7 0 18.70 1.60 5 -7 0 17.30 1.60 -5 7 0 13.90 2.50 -5 7 0 19.40 2.10 0 -8 0 2331.27 89.39 0 -8 0 2653.43 89.69 0 -8 0 2437.36 89.49 0 -8 0 2544.75 89.69 0 -8 0 2409.46 89.49 -1 -8 0 62.89 2.90 -1 -8 0 60.09 2.50 -1 -8 0 61.09 2.70 1 -8 0 64.09 3.10 1 -8 0 62.19 2.60 1 -8 0 64.09 3.00 -1 -8 0 59.29 2.90 -1 8 0 61.19 2.80 2 -8 0 214.78 8.40 2 -8 0 201.28 7.90 2 -8 0 212.08 8.30 -2 -8 0 201.18 8.00 2 -8 0 213.48 8.00 -2 8 0 205.18 8.10 3 -8 0 145.09 6.30 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1.90 3 -3 22 9.70 2.70 3 -3 22 12.10 1.50 3 -4 -22 102.09 4.80 -3 -4 22 108.59 4.80 -3 -4 22 106.49 4.30 -3 4 22 97.79 5.20 -3 4 22 91.19 4.80 2 -4 -22 7.10 1.90 -2 -4 22 3.00 1.10 -2 -4 22 2.60 1.50 -2 4 22 6.80 3.20 -2 4 22 2.50 1.70 -1 -4 22 55.69 3.10 1 -4 -22 44.70 4.10 -1 -4 22 49.10 2.90 -1 4 22 49.60 3.30 0 -4 22 17.10 2.00 0 -4 22 18.10 1.60 0 -4 -22 18.10 1.80 0 -4 22 15.60 1.80 0 -4 -22 17.90 2.40 0 4 22 16.50 2.20 -1 -4 -22 252.87 10.10 1 -4 22 271.07 9.90 -1 -4 -22 245.08 10.50 1 -4 22 266.47 10.00 -1 -4 -22 253.27 10.70 1 4 22 256.97 10.10 -2 -4 -22 -0.30 1.50 2 -4 22 4.00 0.90 -2 -4 -22 0.50 2.20 -2 -4 -22 4.80 1.20 2 -4 22 3.80 1.10 2 4 22 4.90 1.40 3 -4 22 189.28 8.50 -3 -4 -22 188.38 7.60 3 -4 22 190.88 7.40 3 -4 22 194.68 7.30 -3 -5 22 29.70 2.70 -2 -5 22 200.68 7.80 -2 -5 22 181.58 7.50 -2 5 22 182.98 7.90 -1 -5 22 91.39 4.30 -1 -5 22 85.69 4.10 1 -5 -22 86.39 5.10 -1 5 22 90.79 4.50 0 -5 -22 205.08 7.90 0 -5 22 199.08 7.70 0 -5 22 198.88 7.90 0 -5 22 188.58 7.90 0 -5 -22 202.18 8.50 0 5 22 194.88 8.00 -1 -5 -22 12.80 1.50 -1 -5 -22 13.90 1.70 1 -5 22 10.80 1.20 1 -5 22 13.20 1.80 1 5 22 13.30 1.70 2 -5 22 182.28 7.00 -2 -5 -22 166.78 7.10 -2 -5 -22 170.98 7.90 -2 -5 -22 187.28 7.30 2 -5 22 179.18 7.10 2 5 22 184.48 7.30 -2 -6 22 56.69 3.40 -2 -6 22 52.59 2.80 -2 6 22 49.10 3.50 -1 -6 22 34.10 2.60 -1 -6 22 35.50 2.30 1 -6 -22 30.90 3.90 -1 6 22 30.40 4.10 0 -6 -22 249.58 10.70 0 -6 22 240.68 9.90 0 -6 22 245.08 9.60 0 -6 -22 267.77 9.90 0 -6 22 257.07 9.90 0 6 22 253.17 9.90 -1 -6 -22 10.50 2.10 1 -6 22 13.30 2.40 -1 -6 -22 13.10 1.50 1 -6 22 14.30 1.50 1 -6 22 13.20 1.70 1 6 22 10.80 1.60 2 -6 22 91.89 4.00 2 -6 22 95.99 3.90 -2 -6 -22 78.09 5.00 2 -6 22 95.49 5.40 -2 -6 -22 91.39 4.30 -2 -6 -22 99.79 4.30 2 6 22 86.69 4.30 -2 -7 22 65.09 3.60 -2 -7 22 58.49 3.10 -2 7 22 57.99 3.90 -1 -7 22 102.19 4.70 -1 -7 22 99.99 4.50 1 -7 -22 100.89 5.60 -1 7 22 102.59 4.90 0 -7 22 13.00 1.60 0 -7 -22 12.90 2.20 0 -7 22 12.50 1.60 0 -7 22 11.10 3.10 0 -7 -22 11.60 1.40 0 7 22 12.40 1.70 1 -7 22 141.19 7.10 1 -7 22 145.59 5.70 -1 -7 -22 143.69 6.00 1 -7 22 139.39 6.10 -1 -7 -22 142.19 6.50 1 -7 22 142.09 5.80 1 7 22 141.29 6.00 -2 -7 -22 10.50 2.40 -2 -7 -22 16.60 1.70 2 -7 22 16.20 2.90 2 -7 22 19.60 2.40 -2 -7 -22 14.40 2.00 2 7 22 17.60 2.30 -2 -8 22 106.29 4.80 -2 -8 22 99.39 4.30 -2 8 22 90.89 5.10 1 -8 -22 147.49 7.50 -1 -8 22 167.08 6.50 -1 -8 22 166.98 6.60 -1 8 22 150.18 6.80 0 -8 22 52.99 3.00 0 -8 -22 52.49 2.80 0 -8 -22 46.30 3.80 0 -8 22 50.49 2.90 0 -8 22 40.90 5.20 0 8 22 54.19 3.30 1 -8 22 71.69 3.30 1 -8 22 69.29 4.90 1 -8 22 70.49 3.10 -1 -8 -22 73.69 3.50 -1 -8 -22 59.39 4.20 1 -8 22 57.69 3.90 1 8 22 65.89 3.60 2 -8 22 85.29 3.70 -2 -8 -22 88.39 3.90 2 -8 22 78.79 4.90 2 -8 22 81.59 3.60 2 8 22 85.69 5.30 -1 -9 22 2.90 1.50 -1 9 22 -1.20 1.80 0 -9 22 45.80 2.70 0 -9 -22 49.20 2.60 0 -9 -22 36.50 3.80 0 -9 22 41.10 2.80 0 9 22 38.90 3.30 1 -9 22 19.00 1.80 1 -9 22 17.50 2.70 -1 -9 -22 10.40 2.40 1 -9 22 17.80 2.40 1 9 22 17.70 1.90 0 -10 22 26.30 2.50 0 -10 -22 31.60 2.20 0 -10 22 27.20 2.30 -3 0 23 6.30 1.70 -3 0 23 2.60 1.20 3 0 -23 2.70 1.70 -2 0 23 -3.20 1.60 -2 0 23 1.60 1.90 -2 0 23 -1.30 1.20 -1 0 23 87.19 4.50 -1 0 23 93.09 4.70 0 0 23 -2.70 1.50 0 0 23 2.00 1.60 0 0 -23 -1.70 2.20 1 0 23 8.30 1.60 1 0 23 5.60 1.10 -1 0 -23 3.80 1.60 1 0 23 6.70 1.60 -2 0 -23 -1.70 1.70 2 0 23 -4.20 1.90 2 0 23 -0.10 0.90 2 0 23 -1.50 1.60 3 -1 -23 116.89 5.50 -3 -1 23 122.69 5.00 -3 -1 23 135.49 5.50 3 1 -23 131.09 5.50 -3 1 23 123.59 5.60 -3 1 23 115.79 5.10 -2 -1 23 125.99 5.20 -2 -1 23 125.89 5.70 2 -1 -23 121.69 5.40 -2 -1 23 125.79 6.00 -2 1 23 130.69 5.90 -2 1 23 123.99 5.70 -2 1 23 122.19 5.30 -1 -1 23 3.80 1.50 -1 -1 23 5.50 1.60 -1 -1 23 8.50 1.90 -1 1 23 6.80 1.80 -1 1 23 6.50 1.90 0 -1 23 168.28 7.40 0 -1 -23 177.38 7.90 0 -1 -23 179.38 7.20 0 -1 23 181.08 7.20 0 1 23 177.68 7.30 0 1 23 166.58 7.20 0 1 -23 173.38 8.00 -1 -1 -23 21.40 2.70 -1 -1 -23 25.90 2.40 1 -1 23 24.40 2.30 1 -1 23 21.20 1.80 1 1 23 22.40 2.20 1 1 23 23.50 1.90 1 1 23 19.70 2.50 2 -1 23 58.29 3.20 -2 -1 -23 58.09 3.30 2 -1 23 62.39 2.80 -2 -1 -23 54.49 4.10 2 1 23 59.59 2.90 2 1 23 54.79 3.60 -3 -2 23 5.10 1.10 3 -2 -23 9.50 2.00 -3 -2 23 3.10 1.50 -3 2 23 -0.70 1.90 3 2 -23 6.20 1.60 -3 2 23 0.70 1.40 -2 -2 23 2.10 1.50 -2 -2 23 1.40 1.10 2 -2 -23 0.80 1.60 -2 -2 23 0.20 2.80 -2 2 23 1.00 1.90 -2 2 23 0.40 1.70 -1 -2 23 50.59 3.10 -1 -2 23 52.49 3.20 -1 -2 23 55.69 5.90 -1 2 23 49.40 3.50 -1 2 23 48.60 3.70 0 -2 23 1.10 1.30 0 -2 -23 -0.90 1.30 0 -2 -23 1.50 2.20 0 2 23 -0.20 1.30 0 2 23 -3.10 1.90 1 -2 23 33.70 2.40 -1 -2 -23 28.30 2.50 1 -2 23 31.90 2.00 1 2 23 32.70 2.60 -2 -2 -23 25.80 2.40 2 -2 23 28.20 2.30 -2 -2 -23 26.60 2.80 2 -2 23 30.10 1.90 -2 -2 -23 28.50 2.50 2 2 23 22.50 2.20 2 2 23 25.90 2.70 -2 -3 23 64.39 3.20 -2 -3 23 71.49 3.80 2 -3 -23 64.49 3.90 -2 3 23 65.69 4.20 -2 3 23 64.09 4.00 -1 -3 23 414.66 16.20 -1 -3 23 444.36 16.40 -1 3 23 449.95 16.60 -1 3 23 422.86 16.50 0 -3 -23 7.20 2.30 0 -3 23 13.20 1.50 0 -3 -23 10.20 1.50 0 3 23 9.80 1.60 1 -3 23 294.67 10.80 -1 -3 -23 269.87 10.80 -1 -3 -23 266.17 11.40 -1 -3 -23 271.27 10.80 1 -3 23 293.07 10.60 2 -3 23 155.28 6.10 -2 -3 -23 147.09 7.10 -2 -3 -23 143.39 6.40 2 -3 23 160.58 6.20 -2 -3 -23 161.58 6.40 2 3 23 150.58 6.40 -2 -4 23 31.40 2.30 2 -4 -23 33.10 4.10 -2 -4 23 34.80 2.80 -2 4 23 28.60 3.20 -1 -4 23 0.20 1.30 1 -4 -23 0.80 2.70 -1 -4 23 1.80 1.30 -1 4 23 2.80 2.60 0 -4 -23 43.00 2.60 0 -4 23 45.10 2.80 0 -4 -23 48.60 3.80 0 -4 23 44.90 3.30 0 4 23 45.60 3.00 -1 -4 -23 2.30 1.20 1 -4 23 -0.20 1.10 -1 -4 -23 -0.40 2.00 1 -4 23 1.10 0.90 1 4 23 -0.60 1.30 2 -4 23 4.20 0.90 2 -4 23 4.90 1.20 -2 -4 -23 1.50 2.30 -2 -4 -23 5.10 1.30 -2 -4 -23 5.80 1.70 2 4 23 3.30 1.50 -2 -5 23 139.79 5.80 -2 -5 23 144.09 6.10 -2 5 23 139.19 6.30 -1 -5 23 117.59 5.10 1 -5 -23 109.29 6.30 -1 -5 23 129.59 5.30 -1 5 23 119.59 5.50 0 -5 -23 4.10 2.10 0 -5 23 0.00 1.60 0 -5 -23 3.30 1.20 0 -5 23 3.20 1.20 0 5 23 1.20 1.60 -1 -5 -23 173.08 7.10 1 -5 23 182.18 7.00 1 -5 23 180.28 6.90 -1 -5 -23 172.78 7.70 1 5 23 167.68 7.20 2 -5 23 80.89 5.10 2 -5 23 88.39 3.80 2 -5 23 89.69 3.70 -2 -5 -23 76.39 4.90 -2 -5 -23 88.29 4.30 2 5 23 83.19 4.10 -2 -6 23 27.10 2.10 -2 6 23 27.80 3.10 -1 -6 23 9.90 1.50 -1 -6 23 13.10 1.50 1 -6 -23 4.00 2.90 -1 6 23 9.00 1.80 0 -6 23 -2.40 1.50 0 -6 -23 1.90 1.10 0 -6 -23 -0.10 2.00 0 -6 23 0.50 1.20 0 -6 23 8.60 3.00 0 6 23 -1.10 1.40 1 -6 23 24.20 1.80 1 -6 23 25.10 2.00 -1 -6 -23 23.10 2.70 -1 -6 -23 22.30 2.10 1 6 23 22.30 2.50 -2 -6 -23 35.30 2.40 2 -6 23 32.60 3.80 2 -6 23 36.30 2.00 -2 -6 -23 38.40 4.10 2 -6 23 35.00 2.20 2 6 23 33.50 2.80 -2 -7 23 193.88 7.70 -2 -7 23 194.08 7.40 -2 7 23 176.28 9.10 -1 -7 23 25.30 2.20 -1 -7 23 22.00 2.40 1 -7 -23 19.00 3.30 -1 7 23 24.60 2.90 0 -7 23 446.16 15.80 0 -7 23 419.16 18.00 0 -7 -23 404.66 16.20 0 -7 23 404.76 15.70 0 -7 -23 440.96 15.80 0 7 23 395.06 15.90 1 -7 23 5.90 1.10 -1 -7 -23 5.10 2.00 1 -7 23 8.00 2.60 -1 -7 -23 6.70 1.30 1 -7 23 7.40 1.20 1 7 23 4.90 1.50 -1 -8 23 44.40 3.10 -1 -8 23 43.00 2.70 -1 8 23 46.00 3.50 0 -8 23 27.40 4.00 0 -8 23 25.40 2.20 0 -8 -23 25.90 2.80 0 -8 23 21.10 2.30 0 -8 -23 29.30 2.10 0 8 23 24.40 2.90 1 -8 23 2.80 1.00 1 -8 23 1.90 2.40 1 -8 23 2.60 1.20 -1 -8 -23 1.60 1.10 -1 -8 -23 0.30 2.20 1 8 23 -0.20 1.50 0 -9 23 191.68 7.60 0 -9 -23 187.78 7.50 0 -9 23 191.08 7.50 0 9 23 188.88 8.20 -2 0 24 376.76 15.30 -2 0 24 397.56 14.90 -2 0 24 409.46 15.20 2 0 -24 408.76 15.10 -1 0 24 -1.60 1.60 -1 0 24 1.90 1.80 0 0 24 206.08 8.70 0 0 24 212.68 8.50 0 0 -24 215.48 9.30 -1 0 -24 2.50 2.30 1 0 24 -1.90 1.70 1 0 24 -1.60 1.00 1 0 24 1.20 1.60 2 0 24 159.88 7.40 2 0 24 173.88 6.60 -2 0 -24 154.28 7.50 -2 -1 24 3.50 1.60 2 -1 -24 3.90 1.70 -2 -1 24 1.50 2.60 -2 -1 24 4.50 1.40 -2 1 24 5.60 2.00 -2 1 24 3.70 2.20 -1 -1 24 50.09 3.30 -1 -1 24 46.80 4.00 -1 1 24 46.70 3.50 -1 1 24 54.69 3.60 0 -1 24 1.20 1.50 0 -1 -24 5.10 2.60 0 -1 24 2.50 2.10 0 1 -24 -2.20 3.00 0 1 24 -1.00 1.70 0 1 24 1.30 1.80 -1 -1 -24 29.40 2.70 -1 -1 -24 32.10 3.50 1 -1 24 28.70 2.60 1 -1 24 28.50 2.00 1 1 24 23.10 3.10 1 1 24 30.30 2.80 2 -1 24 1.40 0.90 2 -1 24 1.70 1.60 -2 -1 -24 -3.40 2.30 -2 -1 -24 3.90 1.70 2 1 24 -0.20 1.40 2 1 24 0.70 2.00 -2 -2 24 39.50 2.50 2 -2 -24 36.70 3.20 -2 -2 24 39.20 3.00 -2 2 24 39.70 3.50 -2 2 24 34.80 3.50 1 -2 -24 414.36 15.30 -1 -2 24 405.36 15.40 -1 -2 24 411.16 15.50 -1 2 24 408.86 15.60 -1 2 24 399.06 15.60 0 -2 24 215.38 8.60 0 -2 -24 220.78 9.30 0 -2 -24 217.28 8.60 0 2 24 208.68 8.70 0 2 24 206.98 8.90 0 2 -24 223.68 9.60 -1 -2 -24 204.08 8.90 1 -2 24 205.78 8.20 -1 -2 -24 205.28 8.20 1 -2 24 213.78 8.00 1 2 24 198.38 8.20 -2 -2 -24 282.47 11.80 -2 -2 -24 290.87 11.20 2 -2 24 315.67 11.00 2 -2 24 305.37 11.10 2 2 24 266.57 11.30 -2 -3 24 27.30 2.20 2 -3 -24 22.50 3.00 -2 -3 24 30.30 2.70 -2 3 24 23.90 3.10 -1 -3 24 3.10 1.50 -1 -3 24 4.30 1.50 1 -3 -24 4.40 1.30 -1 3 24 6.40 1.80 0 -3 -24 19.20 2.80 0 -3 -24 24.10 2.30 0 -3 24 29.10 2.40 0 3 24 25.10 2.60 1 -3 24 7.70 1.10 -1 -3 -24 5.90 1.40 -1 -3 -24 1.40 2.30 1 -3 24 8.80 1.40 1 3 24 6.50 1.50 -2 -3 -24 58.29 4.40 -2 -3 -24 59.59 3.50 2 -3 24 65.39 3.20 2 3 24 58.39 3.60 -2 -4 24 7.00 1.30 -2 4 24 4.90 1.90 -1 -4 24 243.18 9.70 1 -4 -24 256.97 9.70 -1 -4 24 255.67 9.90 -1 4 24 244.18 10.00 0 -4 -24 5.00 2.30 0 -4 24 1.60 1.30 0 -4 -24 1.90 1.20 0 4 24 4.20 1.60 -1 -4 -24 221.68 8.90 1 -4 24 232.08 8.90 -1 -4 -24 212.48 9.50 1 -4 24 240.28 8.70 1 4 24 220.58 8.90 2 -4 24 3.20 1.20 -2 -4 -24 4.70 2.50 2 -4 24 4.20 0.90 -2 -4 -24 3.10 1.30 2 4 24 2.40 1.60 -2 -5 24 3.80 1.30 -2 -5 24 2.50 1.50 -2 5 24 0.60 1.90 1 -5 -24 17.50 1.80 -1 -5 24 14.00 1.70 -1 -5 24 14.80 1.70 -1 5 24 12.90 1.90 0 -5 -24 -0.40 2.20 0 -5 -24 1.50 1.10 0 -5 24 1.70 1.20 0 5 24 0.10 1.60 1 -5 24 75.19 3.30 1 -5 24 72.49 3.50 -1 -5 -24 62.89 4.40 -1 -5 -24 74.99 3.50 1 5 24 68.69 3.80 2 -5 24 22.60 1.70 -2 -5 -24 21.70 2.20 2 -5 24 21.30 2.70 -1 -6 24 56.79 3.10 -1 -6 24 55.59 3.20 -1 6 24 51.79 3.50 0 -6 -24 161.78 7.70 0 -6 24 172.28 7.20 0 -6 24 184.08 7.10 0 -6 24 179.28 8.50 0 -6 -24 184.38 7.10 0 6 24 166.98 7.30 -1 -6 -24 80.89 4.90 -1 -6 -24 95.69 5.20 1 -6 24 88.29 4.10 1 -6 24 91.29 7.10 1 -6 24 102.29 4.20 1 6 24 85.09 4.30 -1 -7 24 18.90 2.20 1 -7 -24 19.80 1.90 -1 -7 24 20.20 2.30 -1 7 24 17.20 2.10 0 -7 24 113.69 7.20 0 -7 24 120.19 5.20 0 -7 -24 112.89 6.00 0 -7 24 110.69 5.10 0 7 24 114.39 5.40 1 -7 24 5.70 1.00 1 -7 24 4.90 2.60 1 -7 24 5.10 1.30 -1 -7 -24 5.50 1.20 1 7 24 6.30 1.60 0 -8 -24 58.79 3.10 0 -8 24 56.39 3.30 0 -8 24 62.09 3.20 -2 0 25 -0.10 1.80 2 0 -25 -1.30 1.80 -1 0 25 161.88 7.50 -1 0 25 179.18 7.20 0 0 25 0.80 2.20 0 0 -25 -0.50 3.10 0 0 25 2.40 1.80 1 0 25 59.99 3.80 -1 0 -25 68.29 4.60 2 0 25 -0.10 1.00 -2 -1 25 150.18 6.10 2 1 -25 138.39 6.00 -2 1 25 135.29 6.20 -1 -1 25 55.89 3.50 -1 1 25 63.39 4.50 -1 1 25 48.30 3.80 0 -1 -25 105.99 6.00 0 -1 25 105.39 4.90 0 1 25 107.99 5.20 0 1 25 99.19 5.30 0 1 -25 108.69 6.50 -1 -1 -25 8.30 2.60 1 -1 25 6.20 2.00 1 1 25 3.80 1.90 -1 1 -25 9.10 2.80 2 -1 25 46.00 2.40 2 -1 25 41.00 3.30 -2 -2 25 72.69 3.70 -2 -2 25 67.59 3.50 -2 2 25 59.89 4.20 -1 -2 25 50.39 3.20 -1 2 25 43.00 3.50 -1 2 25 50.19 4.10 0 -2 -25 112.09 6.10 0 -2 25 110.89 5.00 0 2 25 110.59 5.30 1 -2 25 113.39 4.90 1 -2 25 110.89 4.60 -1 -2 -25 108.99 5.80 -1 -2 -25 111.09 5.00 1 2 25 102.89 5.10 -2 -3 25 39.70 2.90 -2 -3 25 32.80 2.60 -1 -3 25 3.80 1.60 1 -3 -25 1.20 1.50 -1 3 25 1.90 1.80 0 -3 25 5.70 1.50 0 -3 -25 3.30 2.60 0 3 25 7.00 1.80 -1 -3 -25 45.30 2.90 -1 -3 -25 42.40 4.00 1 -3 25 50.79 2.50 1 -3 25 45.60 2.90 1 3 25 44.10 3.20 -1 -4 25 34.30 2.70 1 -4 -25 30.60 2.40 -1 -4 25 33.30 2.90 -1 4 25 26.30 3.00 0 -4 -25 59.09 4.60 0 -4 25 64.09 3.40 0 4 25 61.79 3.80 -1 -4 -25 85.99 4.90 1 -4 25 87.29 3.70 1 -4 25 70.19 4.60 -1 -4 -25 85.69 4.10 1 4 25 79.19 4.10 -1 -5 25 223.28 8.70 1 -5 -25 220.98 8.60 -1 -5 25 233.38 9.00 -1 5 25 210.78 9.00 0 -5 -25 6.00 1.30 0 -5 25 5.10 1.40 0 -5 -25 -1.70 2.50 0 -5 25 10.70 3.20 0 5 25 4.40 1.70 1 -5 25 122.09 6.30 -1 -5 -25 119.99 5.00 1 -5 25 118.79 5.00 1 -5 25 120.49 4.80 1 5 25 106.09 5.20 1 -6 -25 149.49 6.00 -1 -6 25 145.19 6.20 0 -6 25 8.60 1.40 0 -6 -25 7.90 1.40 0 -6 25 16.50 3.70 0 6 25 5.50 1.80 -1 0 26 0.80 2.00 0 0 26 41.90 3.50 -1 -1 26 141.79 6.10 -1 1 26 137.19 6.40 0 -1 26 8.00 1.90 0 1 26 9.80 2.50 1 -1 26 186.28 7.60 -1 -2 26 3.70 1.70 0 -2 26 4.70 1.60 0 2 26 3.30 2.10 1 -2 26 0.50 1.60 -1 -3 26 3.00 1.50 0 -3 -26 256.27 10.20 0 -3 26 267.77 10.10 0 3 26 253.87 10.40 -1 -3 -26 13.60 1.90 1 -3 26 13.80 1.70 0 -4 -26 2.40 1.50 0 -4 26 5.00 1.50 0 4 26 3.90 2.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 37869 _shelx_shelxl_version_number 2014/7 _olex2_date_sample_submission 2016-04-25 _olex2_exptl_crystal_mounting_method 'mounted on a Mytegen loop' _olex2_submission_original_sample_id T18-041 _olex2_submission_special_instructions 'No special instructions were received' 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 Br1 Br 0.24175(3) 0.06561(2) 0.41494(2) 0.02116(7) Uani 1 1 d . . . . . O1 O 0.4115(3) 0.30932(8) 0.43477(5) 0.0245(2) Uani 1 1 d . . . . . C1 C 0.3948(3) 0.23960(10) 0.54062(6) 0.0139(3) Uani 1 1 d . . . . . C2 C 0.2945(3) 0.15744(11) 0.57429(7) 0.0163(3) Uani 1 1 d . . . . . C3 C 0.3869(3) 0.13768(10) 0.63670(7) 0.0166(3) Uani 1 1 d . . . . . C4 C 0.5879(3) 0.19966(10) 0.66902(6) 0.0138(2) Uani 1 1 d . . . . . C5 C 0.6891(3) 0.18048(10) 0.73396(7) 0.0172(3) Uani 1 1 d . . . . . C6 C 0.8874(3) 0.23874(11) 0.76441(7) 0.0181(3) Uani 1 1 d . . . . . C7 C 1.0047(3) 0.32336(10) 0.73287(7) 0.0148(3) Uani 1 1 d . . . . . C8 C 0.9020(3) 0.34629(10) 0.66934(6) 0.0128(2) Uani 1 1 d . . . . . C9 C 0.6933(3) 0.28409(9) 0.63664(6) 0.0123(2) Uani 1 1 d . . . . . C10 C 0.5936(3) 0.30584(10) 0.57237(6) 0.0126(2) Uani 1 1 d . . . . . C11 C 0.6964(3) 0.39516(10) 0.54416(7) 0.0147(3) Uani 1 1 d . . . . . C12 C 0.8912(3) 0.45477(11) 0.57602(7) 0.0157(3) Uani 1 1 d . . . . . C13 C 1.0084(3) 0.43143(9) 0.63864(7) 0.0140(3) Uani 1 1 d . . . . . C14 C 1.2227(3) 0.48986(10) 0.67026(7) 0.0172(3) Uani 1 1 d . . . . . C15 C 1.3272(3) 0.46523(12) 0.73140(7) 0.0192(3) Uani 1 1 d . . . . . C16 C 1.2171(3) 0.38404(11) 0.76279(7) 0.0184(3) Uani 1 1 d . . . . . C17 C 0.2989(3) 0.25165(10) 0.47202(7) 0.0167(3) Uani 1 1 d . . . . . C18 C 0.0529(3) 0.18566(12) 0.44494(8) 0.0206(3) Uani 1 1 d . . . . . H12 H 0.944(4) 0.5137(14) 0.5585(9) 0.019(4) Uiso 1 1 d . . . . . H2 H 0.170(4) 0.1134(15) 0.5523(10) 0.025(5) Uiso 1 1 d . . . . . H5 H 0.612(5) 0.1255(16) 0.7533(10) 0.028(5) Uiso 1 1 d . . . . . H15 H 1.475(5) 0.5023(16) 0.7522(10) 0.030(5) Uiso 1 1 d . . . . . H3 H 0.320(5) 0.0818(15) 0.6575(11) 0.029(5) Uiso 1 1 d . . . . . H11 H 0.622(4) 0.4131(14) 0.5028(10) 0.020(5) Uiso 1 1 d . . . . . H18A H -0.028(5) 0.2161(16) 0.4070(11) 0.033(5) Uiso 1 1 d . . . . . H18B H -0.093(4) 0.1660(14) 0.4752(10) 0.023(5) Uiso 1 1 d . . . . . H16 H 1.289(4) 0.3669(14) 0.8058(9) 0.021(4) Uiso 1 1 d . . . . . H6 H 0.948(4) 0.2273(14) 0.8076(9) 0.020(4) Uiso 1 1 d . . . . . H14 H 1.294(5) 0.5469(15) 0.6488(10) 0.026(5) Uiso 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 Br1 0.02252(10) 0.02012(10) 0.02089(10) -0.00645(5) 0.00171(6) -0.00119(5) O1 0.0355(6) 0.0230(6) 0.0148(5) 0.0009(4) -0.0031(4) -0.0026(5) C1 0.0132(6) 0.0147(6) 0.0139(6) -0.0016(5) 0.0020(5) 0.0026(5) C2 0.0158(6) 0.0151(7) 0.0180(6) -0.0032(5) 0.0027(5) -0.0013(5) C3 0.0185(6) 0.0125(6) 0.0191(7) 0.0008(5) 0.0064(5) -0.0002(5) C4 0.0140(6) 0.0132(6) 0.0144(6) 0.0011(5) 0.0037(5) 0.0030(5) C5 0.0203(6) 0.0151(7) 0.0162(6) 0.0064(5) 0.0063(5) 0.0053(5) C6 0.0199(7) 0.0215(7) 0.0129(6) 0.0041(5) 0.0025(5) 0.0073(5) C7 0.0137(6) 0.0171(6) 0.0138(6) -0.0012(5) 0.0025(5) 0.0047(5) C8 0.0122(6) 0.0135(6) 0.0129(6) -0.0005(5) 0.0028(4) 0.0035(5) C9 0.0119(5) 0.0119(6) 0.0132(6) 0.0000(5) 0.0038(4) 0.0029(5) C10 0.0124(6) 0.0125(6) 0.0129(6) -0.0006(5) 0.0027(4) 0.0033(5) C11 0.0178(6) 0.0143(6) 0.0121(6) 0.0022(5) 0.0029(5) 0.0024(5) C12 0.0183(6) 0.0134(6) 0.0156(6) 0.0023(5) 0.0044(5) -0.0001(5) C13 0.0134(6) 0.0140(6) 0.0147(6) -0.0018(5) 0.0041(5) 0.0021(5) C14 0.0171(6) 0.0146(6) 0.0200(7) -0.0040(5) 0.0049(5) -0.0005(5) C15 0.0151(6) 0.0218(7) 0.0208(7) -0.0088(6) 0.0011(5) 0.0006(5) C16 0.0173(6) 0.0232(7) 0.0146(6) -0.0042(5) -0.0005(5) 0.0056(5) C17 0.0173(6) 0.0168(7) 0.0158(6) -0.0036(5) -0.0007(5) 0.0044(5) C18 0.0170(6) 0.0244(8) 0.0202(7) -0.0060(6) -0.0028(5) 0.0044(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0140 0.0070 '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' Br Br -0.9340 1.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0390 0.0250 '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 C2 C1 C10 119.05(12) . . C2 C1 C17 118.36(12) . . C10 C1 C17 122.54(12) . . C1 C2 H2 118.1(12) . . C3 C2 C1 122.10(13) . . C3 C2 H2 119.7(12) . . C2 C3 C4 120.60(13) . . C2 C3 H3 120.2(14) . . C4 C3 H3 119.2(14) . . C3 C4 C5 121.73(13) . . C3 C4 C9 118.98(12) . . C9 C4 C5 119.29(13) . . C4 C5 H5 116.2(13) . . C6 C5 C4 121.69(13) . . C6 C5 H5 122.1(13) . . C5 C6 C7 120.73(13) . . C5 C6 H6 121.6(12) . . C7 C6 H6 117.6(12) . . C8 C7 C6 119.05(13) . . C16 C7 C6 122.00(13) . . C16 C7 C8 118.95(13) . . C7 C8 C9 120.33(12) . . C13 C8 C7 119.51(13) . . C13 C8 C9 120.16(12) . . C4 C9 C8 118.84(12) . . C4 C9 C10 120.60(12) . . C8 C9 C10 120.55(12) . . C1 C10 C9 118.62(12) . . C1 C10 C11 123.94(12) . . C9 C10 C11 117.42(12) . . C10 C11 H11 118.6(12) . . C12 C11 C10 121.57(13) . . C12 C11 H11 119.8(12) . . C11 C12 C13 121.92(13) . . C11 C12 H12 120.4(12) . . C13 C12 H12 117.6(12) . . C8 C13 C12 118.20(13) . . C14 C13 C8 119.59(13) . . C14 C13 C12 122.22(13) . . C13 C14 H14 118.7(13) . . C15 C14 C13 120.30(14) . . C15 C14 H14 121.0(13) . . C14 C15 C16 120.60(13) . . C14 C15 H15 120.9(13) . . C16 C15 H15 118.5(13) . . C7 C16 H16 118.2(12) . . C15 C16 C7 120.98(13) . . C15 C16 H16 120.8(12) . . O1 C17 C1 124.16(13) . . O1 C17 C18 117.07(13) . . C1 C17 C18 118.72(13) . . Br1 C18 H18A 105.5(13) . . Br1 C18 H18B 105.8(12) . . C17 C18 Br1 107.91(9) . . C17 C18 H18A 107.6(13) . . C17 C18 H18B 115.1(12) . . H18A C18 H18B 114.3(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 C18 1.9601(15) . O1 C17 1.2207(19) . C1 C2 1.405(2) . C1 C10 1.4262(18) . C1 C17 1.4881(18) . C2 C3 1.379(2) . C2 H2 0.94(2) . C3 C4 1.401(2) . C3 H3 0.93(2) . C4 C5 1.4379(19) . C4 C9 1.4250(18) . C5 C6 1.345(2) . C5 H5 0.92(2) . C6 C7 1.438(2) . C6 H6 0.944(19) . C7 C8 1.4234(18) . C7 C16 1.401(2) . C8 C9 1.4286(19) . C8 C13 1.4185(19) . C9 C10 1.4300(18) . C10 C11 1.4391(19) . C11 C12 1.359(2) . C11 H11 0.95(2) . C12 C13 1.429(2) . C12 H12 0.92(2) . C13 C14 1.4045(19) . C14 C15 1.386(2) . C14 H14 0.96(2) . C15 C16 1.387(2) . C15 H15 0.93(2) . C16 H16 0.971(19) . C17 C18 1.526(2) . C18 H18A 0.96(2) . C18 H18B 0.95(2) . 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 O1 C17 C18 Br1 91.63(14) . . . . C1 C2 C3 C4 -0.3(2) . . . . C1 C10 C11 C12 -178.57(13) . . . . C1 C17 C18 Br1 -86.05(13) . . . . C2 C1 C10 C9 2.48(18) . . . . C2 C1 C10 C11 -176.10(12) . . . . C2 C1 C17 O1 -166.37(14) . . . . C2 C1 C17 C18 11.13(18) . . . . C2 C3 C4 C5 -179.66(13) . . . . C2 C3 C4 C9 0.6(2) . . . . C3 C4 C5 C6 178.41(13) . . . . C3 C4 C9 C8 -179.00(12) . . . . C3 C4 C9 C10 0.56(19) . . . . C4 C5 C6 C7 0.4(2) . . . . C4 C9 C10 C1 -2.12(18) . . . . C4 C9 C10 C11 176.55(12) . . . . C5 C4 C9 C8 1.29(18) . . . . C5 C4 C9 C10 -179.14(12) . . . . C5 C6 C7 C8 1.7(2) . . . . C5 C6 C7 C16 -178.39(13) . . . . C6 C7 C8 C9 -2.20(19) . . . . C6 C7 C8 C13 177.84(12) . . . . C6 C7 C16 C15 179.94(13) . . . . C7 C8 C9 C4 0.73(19) . . . . C7 C8 C9 C10 -178.84(12) . . . . C7 C8 C13 C12 -177.27(12) . . . . C7 C8 C13 C14 2.53(19) . . . . C8 C7 C16 C15 -0.1(2) . . . . C8 C9 C10 C1 177.44(12) . . . . C8 C9 C10 C11 -3.89(18) . . . . C8 C13 C14 C15 -0.7(2) . . . . C9 C4 C5 C6 -1.9(2) . . . . C9 C8 C13 C12 2.77(19) . . . . C9 C8 C13 C14 -177.43(12) . . . . C9 C10 C11 C12 2.84(19) . . . . C10 C1 C2 C3 -1.3(2) . . . . C10 C1 C17 O1 10.9(2) . . . . C10 C1 C17 C18 -171.55(12) . . . . C10 C11 C12 C13 1.1(2) . . . . C11 C12 C13 C8 -3.9(2) . . . . C11 C12 C13 C14 176.28(13) . . . . C12 C13 C14 C15 179.07(13) . . . . C13 C8 C9 C4 -179.32(12) . . . . C13 C8 C9 C10 1.12(19) . . . . C13 C14 C15 C16 -1.5(2) . . . . C14 C15 C16 C7 1.9(2) . . . . C16 C7 C8 C9 177.84(12) . . . . C16 C7 C8 C13 -2.12(19) . . . . C17 C1 C2 C3 176.07(13) . . . . C17 C1 C10 C9 -174.82(12) . . . . C17 C1 C10 C11 6.6(2) . . . . _cod_database_fobs_code 3500066