#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:21:09 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301810 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500040.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_3500040 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. ; _publ_section_title ; hexa(bromomethyl)benzene ; _journal_name_full 'Personal communication to COD' _journal_year 2019 _chemical_formula_moiety 'C12 H12 Br6' _chemical_formula_sum 'C12 H12 Br6' _chemical_formula_weight 635.68 _chemical_name_common hexa(bromomethyl)benzene _chemical_name_systematic 'Benzene, 1,2,3,4,5,6-hexakis(bromomethyl)- ' _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2016-03-23 _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 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 16.3767(4) _cell_length_b 16.3767(4) _cell_length_c 5.3443(1) _cell_measurement_reflns_used 3339 _cell_measurement_temperature 200 _cell_measurement_theta_max 60.581 _cell_measurement_theta_min 4.699 _cell_volume 1241.29(5) _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 200 _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 0.998 _diffrn_measured_fraction_theta_max 0.998 _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 0.0191 _diffrn_reflns_av_unetI/netI 0.0126 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 3953 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 60.550 _diffrn_reflns_theta_min 4.698 _diffrn_source 'Metal Jet' _diffrn_source_target Ga _diffrn_source_type 'Gallium Liquid Metal Jet Source' _exptl_absorpt_coefficient_mu 12.048 _exptl_absorpt_correction_T_max 0.7519 _exptl_absorpt_correction_T_min 0.6232 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0948 before and 0.0316 after correction. The Ratio of minimum to maximum transmission is 0.8288. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.551 _exptl_crystal_description Needle _exptl_crystal_F_000 882 _exptl_crystal_size_max 0.09 _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 0.328 _refine_diff_density_min -0.408 _refine_diff_density_rms 0.081 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 36 _refine_ls_number_reflns 637 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all 0.0158 _refine_ls_R_factor_gt 0.0152 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+1.8502P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0368 _refine_ls_wR_factor_ref 0.0372 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 614 _reflns_number_total 637 _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 HEX6BR.cif _cod_data_source_block hex6br _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 Changed Title ; _cod_original_cell_volume 1241.29(6) _cod_original_sg_symbol_H-M 'R -3' _cod_database_code 3500040 _cod_database_fobs_code 3500040 _shelx_estimated_absorpt_t_max 0.644 _shelx_estimated_absorpt_t_min 0.410 _shelx_res_file ; hex6br.res created by SHELXL-2014/7 TITL hex6br_a.res in R-3 REM Old TITL HEX6BR in R-3 #148 REM SHELXT solution in R-3 REM R1 0.065, Rweak 0.005, Alpha 0.019, Orientation as input REM Formula found by SHELXT: C2 Br CELL 1.34139 16.3767 16.3767 5.3443 90 90 120 ZERR 3 0.0004 0.0004 0.0001 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H Br DISP Br -0.934 1.041 8191.512 DISP C 0.014 0.007 57.748 DISP H -0 0 0.648 UNIT 36 36 18 L.S. 100 PLAN 4 SIZE 0.04 0.04 0.09 TEMP -73 BOND $H LIST 4 ACTA HTAB fmap 2 MORE -1 CONF REM REM REM WGHT 0.017900 1.850200 FVAR 0.20441 BR1 3 0.911209 0.536103 0.653607 11.00000 0.02333 0.02928 = 0.02966 -0.00365 -0.00531 0.01036 C1 1 0.759729 0.408938 0.331633 11.00000 0.01572 0.01720 = 0.02196 0.00007 -0.00011 0.00683 C2 1 0.859120 0.489848 0.317262 11.00000 0.01683 0.01812 = 0.02497 -0.00018 0.00070 0.00698 H2A 2 0.900497 0.472829 0.241049 11.00000 0.02309 H2B 2 0.864173 0.543696 0.231323 11.00000 0.02106 HKLF 4 REM hex6br_a.res in R-3 REM R1 = 0.0152 for 614 Fo > 4sig(Fo) and 0.0158 for all 637 data REM 36 parameters refined using 0 restraints END WGHT 0.0179 1.8428 REM Instructions for potential hydrogen bonds EQIV $1 y+1/3, -x+y+2/3, -z+2/3 HTAB C2 Br1_$1 EQIV $2 -x+y+4/3, -x+5/3, z-1/3 HTAB C2 Br1_$2 EQIV $3 x-y+1/3, x-1/3, -z+2/3 HTAB C2 Br1_$3 REM Highest difference peak 0.328, deepest hole -0.408, 1-sigma level 0.081 Q1 1 0.8056 0.4472 0.3348 11.00000 0.05 0.33 Q2 1 0.7276 0.4208 0.2959 11.00000 0.05 0.33 Q3 1 0.9072 0.4936 0.7199 11.00000 0.05 0.22 Q4 1 0.8420 0.6415 0.1665 11.00000 0.05 0.19 ; _shelx_res_checksum 59199 _shelx_hkl_file ; 1 1 0 90.69 2.30 1 -2 0 82.89 2.20 1 -2 0 84.89 2.30 -1 -1 0 89.79 2.30 3 0 0 91.09 2.50 0 -3 0 89.59 2.60 0 3 0 91.39 2.50 2 -4 0 626.84 15.40 2 -4 0 646.84 15.80 4 -5 0 9875.91 243.28 4 -5 0 9962.80 243.18 -5 1 0 9629.04 242.38 1 4 0 9999.00 242.98 5 -1 0 9914.31 242.78 1 -5 0 209.38 5.60 4 1 0 208.08 5.60 -4 -1 0 213.68 5.60 3 -6 0 1118.39 27.40 3 3 0 1093.49 27.20 3 -6 0 1107.69 26.70 3 -6 0 1125.49 27.10 6 -3 0 1095.79 27.30 0 -6 0 410.36 10.60 6 0 0 425.36 11.10 0 -6 0 448.86 11.00 -6 0 0 416.56 10.70 0 6 0 404.86 11.00 -6 0 0 460.25 11.10 5 -7 0 689.73 17.40 5 -7 0 680.03 16.70 -2 -5 0 663.93 17.00 -2 -5 0 731.03 17.40 2 -7 0 248.28 6.50 2 -7 0 247.88 6.70 -5 -2 0 264.27 6.90 -5 -2 0 248.78 6.40 -8 1 0 30.80 1.40 -8 1 0 31.90 1.20 7 -8 0 31.20 1.30 7 -8 0 32.80 1.70 7 -8 0 31.70 1.00 -1 -7 0 33.90 1.40 -1 -7 0 33.30 1.60 -1 -7 0 32.70 1.40 4 -8 0 2.30 0.50 -8 4 0 3.00 0.40 -4 -4 0 1.90 0.60 -4 -4 0 1.80 0.40 -4 -4 0 1.90 0.50 1 -8 0 674.93 16.70 1 -8 0 696.73 17.10 -7 -1 0 679.93 17.30 8 -7 0 653.43 16.30 8 -7 0 683.13 16.70 -7 -1 0 673.83 16.60 -7 -1 0 649.34 16.60 6 -9 0 252.67 6.90 -9 3 0 241.18 6.40 -9 3 0 235.98 6.20 3 6 0 247.88 6.20 -9 3 0 238.58 6.30 -3 -6 0 255.27 7.00 -3 -6 0 241.48 6.40 -3 -6 0 251.77 6.40 -9 6 0 3691.63 90.19 -9 6 0 3792.42 90.39 -6 -3 0 3789.02 90.39 0 -9 0 0.60 0.60 0 -9 0 0.40 0.60 -9 9 0 0.40 0.60 0 -9 0 0.40 0.50 9 -9 0 0.50 0.60 -9 0 0 0.40 0.60 -9 0 0 0.40 0.50 8 -10 0 3574.94 84.89 -10 2 0 3503.85 84.79 -10 2 0 3477.45 84.69 -10 2 0 3502.65 84.79 -2 -8 0 3670.33 84.99 -2 -8 0 3398.86 84.99 -10 5 0 154.38 4.00 -10 5 0 155.08 4.20 -10 5 0 154.78 4.10 -5 -5 0 148.09 5.60 -5 -5 0 158.28 4.30 -5 -5 0 158.98 4.30 -10 8 0 609.24 15.10 2 -10 0 614.04 15.50 -10 8 0 607.54 15.30 2 -10 0 631.64 16.00 -8 -2 0 598.94 16.20 -8 -2 0 638.44 15.40 -8 -2 0 614.94 15.30 10 -8 0 618.34 15.30 -11 1 0 113.89 3.20 -11 1 0 115.59 3.40 -11 1 0 110.89 3.80 -1 -10 0 111.29 3.60 -1 -10 0 110.99 4.30 -1 -10 0 121.69 3.60 -11 4 0 406.66 10.30 7 -11 0 415.76 11.20 -11 4 0 403.06 10.40 4 7 0 406.36 10.20 -4 -7 0 406.86 10.50 -4 -7 0 412.26 11.30 -4 -7 0 420.06 10.60 4 -11 0 427.36 11.30 -11 7 0 405.26 10.40 -11 7 0 417.96 10.20 -11 7 0 397.96 10.30 -7 -4 0 409.46 10.50 -7 -4 0 416.16 10.50 -7 -4 0 409.96 11.40 1 -11 0 10.50 1.20 1 -11 0 9.90 1.60 -11 10 0 10.60 1.00 -10 -1 0 10.20 1.10 -10 -1 0 10.70 1.10 11 -10 0 10.30 1.30 -12 3 0 203.38 5.60 -12 3 0 212.88 5.70 9 -12 0 220.88 5.80 -12 3 0 209.58 5.50 3 9 0 206.58 5.50 9 -12 0 200.18 6.60 -3 -9 0 212.48 5.80 -3 -9 0 211.88 6.00 -3 -9 0 210.88 6.80 -12 6 0 31.70 1.20 6 -12 0 29.30 2.10 -12 6 0 30.10 1.40 -6 -6 0 32.00 2.30 -6 -6 0 29.90 1.50 -6 -6 0 29.10 1.50 -12 9 0 217.88 5.90 -12 9 0 231.68 6.10 3 -12 0 217.38 7.00 -9 -3 0 232.38 6.20 -9 -3 0 231.98 6.10 -9 -3 0 217.88 7.20 0 -12 0 133.49 4.30 -12 0 0 128.09 4.00 12 -12 0 136.69 4.10 -12 0 0 137.89 4.00 -12 0 0 131.09 3.70 -13 2 0 484.55 12.50 11 -13 0 492.65 12.50 -13 2 0 498.75 12.30 2 11 0 490.25 12.30 -13 2 0 475.15 12.50 -2 -11 0 502.85 12.90 -13 5 0 160.88 4.30 8 -13 0 163.68 4.70 8 -13 0 153.48 5.60 -13 5 0 162.78 4.60 -5 -8 0 165.78 4.80 -5 -8 0 164.78 4.70 -5 -8 0 154.68 5.80 -13 8 0 167.38 4.50 -13 8 0 172.08 4.80 5 -13 0 162.28 5.80 -8 -5 0 161.98 6.10 -8 -5 0 173.38 4.90 -8 -5 0 175.28 5.00 -13 11 0 1202.28 30.00 -13 11 0 1240.88 30.40 -11 -2 0 1240.68 30.30 -11 -2 0 1259.07 30.40 -14 1 0 38.80 2.20 -14 1 0 37.80 1.50 -14 1 0 40.30 2.00 13 -14 0 41.70 2.20 1 13 0 33.80 2.60 -13 14 0 39.20 1.60 -13 14 0 40.30 1.90 -14 4 0 7.90 0.80 -14 4 0 8.00 0.90 -14 4 0 12.50 1.30 10 -14 0 9.10 1.10 -4 -10 0 7.20 1.10 -10 14 0 7.30 0.70 -4 -10 0 9.60 1.10 -14 7 0 1223.38 30.10 -14 7 0 1233.28 29.90 -7 -7 0 1238.58 30.30 -7 14 0 1159.68 29.80 -7 -7 0 1284.07 30.50 -14 10 0 43.20 1.60 -14 10 0 41.40 1.90 -10 -4 0 42.70 2.00 -10 -4 0 41.90 2.00 -14 13 0 322.37 8.60 -13 -1 0 326.97 8.60 -13 -1 0 323.97 8.30 -13 -1 0 308.87 8.50 -15 3 0 917.91 22.70 -15 3 0 881.91 22.90 12 -15 0 948.11 23.00 -3 -12 0 913.11 23.50 -12 15 0 956.80 22.80 9 -15 0 115.99 3.70 -15 6 0 116.29 3.30 -15 6 0 114.89 3.60 -15 6 0 113.49 3.30 -6 -9 0 115.29 3.80 -9 15 0 113.39 3.30 -6 -9 0 112.49 3.90 -15 9 0 406.36 10.30 -15 9 0 403.96 10.60 -9 -6 0 412.56 10.70 -9 -6 0 414.66 10.90 -15 12 0 279.07 7.40 -15 12 0 261.67 7.30 -12 -3 0 267.97 7.00 -12 -3 0 252.77 7.30 -12 -3 0 268.97 7.40 -15 15 0 15.80 1.20 -15 15 0 15.10 1.50 -15 0 0 13.00 1.00 -15 0 0 16.10 1.70 14 -16 0 171.38 5.10 -16 2 0 170.38 4.70 -16 2 0 164.98 5.00 -14 16 0 173.38 4.80 -14 16 0 172.18 5.10 11 -16 0 164.68 4.90 -16 5 0 151.48 4.70 -16 5 0 159.78 4.50 -5 -11 0 166.18 5.20 -11 16 0 166.08 4.60 -16 8 0 277.97 7.60 -16 8 0 280.37 7.30 -16 8 0 267.57 7.70 8 -16 0 284.07 7.80 -8 -8 0 287.77 8.00 -8 -8 0 286.77 7.80 -16 11 0 2.00 0.90 -16 11 0 -0.50 0.50 -16 11 0 0.00 0.70 -11 -5 0 0.80 0.90 -11 -5 0 -0.10 0.90 -11 -5 0 0.70 0.50 -16 14 0 304.17 8.20 -16 14 0 310.17 8.00 -14 -2 0 315.57 7.90 -14 -2 0 304.07 8.30 -14 -2 0 291.37 8.10 -17 1 0 76.99 2.40 -16 17 0 72.49 2.80 -16 17 0 76.99 2.50 -17 4 0 248.88 6.30 13 -17 0 243.68 6.60 -17 4 0 223.18 6.70 -13 17 0 228.18 6.30 -17 7 0 92.89 2.80 -17 7 0 88.79 3.20 -17 7 0 95.09 2.90 10 -17 0 94.09 3.30 -7 -10 0 91.59 3.40 -7 -10 0 94.19 2.90 -7 -10 0 95.39 3.60 -17 10 0 192.28 5.50 -17 10 0 193.48 5.30 7 -17 0 197.58 5.80 -17 10 0 190.78 5.30 -10 -7 0 196.58 5.30 -10 -7 0 192.78 5.70 -10 -7 0 198.08 5.90 -17 13 0 50.99 2.00 -17 13 0 50.99 2.30 -13 -4 0 47.20 2.30 -13 -4 0 48.80 2.60 -13 -4 0 51.09 1.80 -17 16 0 210.18 5.70 -17 16 0 204.98 5.90 -16 -1 0 210.28 5.60 -18 3 0 202.78 5.40 -15 18 0 204.98 5.40 -15 18 0 195.98 5.70 -18 6 0 67.19 2.30 12 -18 0 67.89 2.70 -12 18 0 69.89 2.40 -18 9 0 26.90 1.90 -18 9 0 27.20 1.40 -18 9 0 25.00 1.40 9 -18 0 28.70 1.70 -9 -9 0 27.80 1.90 -9 -9 0 26.70 1.40 -9 -9 0 25.10 2.00 -18 12 0 283.57 7.80 -18 12 0 284.27 7.60 6 -18 0 304.27 8.10 -12 -6 0 291.87 7.90 -12 -6 0 290.27 8.10 -12 -6 0 291.77 7.50 3 -18 0 0.60 0.90 -18 15 0 0.10 1.00 -18 15 0 0.80 0.60 -3 18 0 -0.80 1.10 -15 -3 0 -0.10 0.60 -18 18 0 190.08 5.10 0 -18 0 189.58 5.40 -18 18 0 187.08 5.30 -19 2 0 11.60 1.10 -2 -17 0 12.90 1.50 -17 19 0 12.50 1.20 -17 19 0 12.40 1.20 -19 5 0 21.20 1.20 14 -19 0 21.60 1.90 -14 19 0 22.50 1.60 -14 19 0 21.40 2.20 11 -19 0 224.18 6.40 -19 8 0 229.28 6.00 -19 8 0 228.38 6.00 -19 11 0 40.40 1.80 -19 11 0 40.60 1.70 8 -19 0 41.40 2.00 -11 -8 0 40.60 2.30 -11 -8 0 40.00 1.70 -11 -8 0 38.30 2.40 -19 14 0 126.19 4.20 5 -19 0 137.49 4.20 -19 14 0 136.09 3.90 -14 -5 0 135.49 3.80 -5 19 0 133.99 4.10 2 -19 0 154.58 4.60 -19 17 0 144.09 5.50 -19 17 0 152.08 4.20 -17 -2 0 155.48 4.10 -20 4 0 132.29 3.50 -4 -16 0 122.59 3.90 -16 20 0 126.09 3.80 -16 20 0 122.99 4.00 -20 7 0 133.09 3.70 13 -20 0 128.59 4.10 -13 20 0 131.19 4.00 10 -20 0 103.09 3.40 -20 10 0 101.29 3.00 -20 10 0 98.29 3.20 -20 13 0 100.89 3.40 7 -20 0 104.29 3.40 -13 -7 0 102.59 4.00 4 -20 0 0.80 0.90 -20 16 0 0.30 0.60 -16 -4 0 0.20 0.60 -21 9 0 145.79 4.10 12 -21 0 150.88 4.40 -21 12 0 25.80 1.40 9 -21 0 26.50 1.70 -1 0 -1 332.87 8.10 2 0 -1 60.69 1.80 0 -2 -1 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5.00 1 14 2 154.58 4.60 -15 1 2 155.68 4.40 -15 1 2 155.38 4.70 14 -15 2 158.68 4.80 -4 -14 -2 29.90 2.20 14 -18 2 28.10 1.80 -18 4 2 26.10 1.70 -18 4 2 28.10 1.40 -15 -4 -2 131.89 3.70 -15 -4 -2 129.19 4.20 -19 15 2 134.39 4.00 -19 15 2 130.09 3.70 4 -19 2 138.39 4.10 -15 -1 -2 261.27 7.30 -15 -1 -2 256.47 6.80 -16 15 2 257.37 7.00 -16 15 2 260.47 7.20 1 -16 2 258.47 7.30 -16 15 2 266.77 6.90 -15 2 -2 99.29 2.90 -15 2 -2 92.19 3.30 -13 15 2 92.69 3.20 -13 15 2 98.99 3.40 -2 -13 2 98.99 3.50 -13 15 2 97.59 3.10 10 -15 -2 125.29 4.30 -15 5 -2 116.69 3.70 -15 5 -2 118.99 3.40 15 -5 2 118.09 4.00 -10 15 2 115.19 3.50 -10 15 2 116.59 3.70 -15 8 -2 11.90 1.20 -8 -7 2 13.50 1.50 15 -8 2 14.80 1.50 -15 11 -2 167.58 5.00 -4 15 2 178.58 5.10 -11 -4 2 169.48 5.20 15 -11 2 177.58 6.00 -15 14 -2 62.59 2.50 15 -14 2 66.69 2.70 -1 15 2 64.89 2.50 -14 -1 2 65.69 2.30 -14 -1 2 63.39 2.60 -17 2 2 252.47 7.10 -17 2 2 258.57 6.80 15 -17 2 264.07 7.20 -16 -2 -2 37.20 2.20 -16 -2 -2 40.20 1.50 -18 16 2 36.30 1.60 -18 16 2 33.90 2.00 2 -18 2 36.50 2.00 -16 1 -2 137.19 3.80 -16 1 -2 134.99 4.30 -1 -15 2 131.49 4.30 -15 16 2 134.59 3.90 -15 16 2 132.19 4.20 -16 4 -2 104.89 3.40 -16 4 -2 103.19 3.00 -4 -12 2 102.09 3.60 -12 16 2 101.89 3.50 -12 16 2 100.99 3.20 -16 7 -2 192.28 5.50 -16 7 -2 191.48 5.10 16 -7 2 187.88 5.70 -7 -9 2 195.88 5.70 -16 10 -2 140.39 4.20 -10 -6 2 143.69 4.50 -6 16 2 145.09 4.40 16 -10 2 137.59 4.40 -10 -6 2 138.09 4.00 -16 13 -2 490.05 13.10 -13 -3 2 515.85 12.90 -13 -3 2 518.15 13.30 -3 16 2 523.15 13.20 16 -13 2 520.25 13.30 -16 16 -2 0.00 0.90 -16 0 2 -0.40 0.60 0 16 2 0.50 1.00 16 -16 2 0.50 1.00 -16 0 2 0.30 0.80 -17 0 -2 79.49 2.30 -17 0 -2 71.49 3.00 -17 17 2 75.39 2.70 -17 17 2 74.99 2.50 0 -17 2 72.29 2.90 -17 3 -2 74.79 2.90 -17 3 -2 71.89 2.30 -14 17 2 71.99 2.50 -14 17 2 74.49 2.80 -17 6 -2 66.39 2.60 -17 6 -2 65.49 2.20 -11 17 2 68.89 2.40 -11 17 2 66.99 2.60 -6 -11 2 68.09 2.80 -17 9 -2 477.05 12.60 -9 -8 2 506.75 12.90 -17 12 -2 30.30 1.80 -5 17 2 32.60 1.80 -12 -5 2 32.10 1.80 -12 -5 2 33.60 1.70 17 -12 2 34.60 2.20 17 -15 2 213.38 6.10 -15 -2 2 213.28 5.70 -2 17 2 209.58 5.90 -15 -2 2 211.58 6.00 -17 18 -2 78.49 2.50 -18 1 2 76.19 2.40 -18 1 2 71.69 2.70 17 -18 2 79.49 3.00 -18 2 -2 20.20 1.60 -18 2 -2 21.80 2.30 -16 18 2 20.50 1.50 -16 18 2 21.00 1.40 -18 5 -2 260.97 7.10 -18 5 -2 257.07 6.70 -13 18 2 252.47 7.00 -13 18 2 263.67 7.10 -18 8 -2 70.39 2.80 10 -18 -2 72.59 2.90 -10 18 2 78.29 2.80 -8 -10 2 76.29 2.90 -11 -7 2 210.28 6.10 -7 18 2 210.88 6.00 -14 -4 2 58.39 2.40 -14 -4 2 56.89 2.10 -4 18 2 60.49 2.30 -18 17 -2 10.80 1.10 -17 -1 2 8.80 1.10 -17 -1 2 11.00 1.10 -19 4 -2 86.79 2.60 -15 19 2 83.49 2.80 -15 19 2 83.09 2.90 -12 19 2 124.49 3.90 -12 19 2 122.09 3.80 9 -19 -2 63.59 2.70 -10 -9 2 59.89 2.60 -9 19 2 69.59 2.50 -13 -6 2 2.50 0.90 -6 19 2 2.50 0.90 -11 20 2 14.30 1.40 -11 20 2 15.00 1.50 -9 -11 2 14.70 1.40 8 -20 -2 140.99 4.20 -20 12 -2 137.99 3.90 -8 20 2 143.59 4.20 -12 -8 2 140.79 4.30 0 0 3 6982.50 167.68 -1 -1 -3 296.47 7.60 1 1 3 300.37 7.60 1 1 3 303.57 7.80 1 -2 3 296.17 7.60 1 -2 3 302.37 7.70 -2 1 3 297.17 7.60 1 1 3 300.97 7.60 -2 1 3 293.17 7.50 1 1 3 305.07 7.60 1 -2 3 299.77 7.60 -2 1 3 305.17 7.60 1 -2 -3 7.90 0.90 -1 -1 3 8.00 0.70 -1 2 3 8.30 0.60 -1 2 3 7.60 0.80 -1 -1 3 8.40 0.70 2 -1 3 7.50 0.70 2 -1 3 7.50 0.70 -1 -1 3 7.70 0.70 2 -1 3 6.60 0.80 -1 2 3 6.40 0.80 -1 2 3 7.40 0.90 2 -1 3 6.30 0.70 4 -2 -3 443.16 10.90 -2 -2 -3 440.56 11.10 2 2 3 430.96 11.10 2 -4 3 437.16 11.20 2 2 3 454.05 11.10 2 2 3 456.95 11.30 -4 2 3 446.66 11.00 2 -4 3 446.56 11.20 -4 2 3 450.65 11.10 -4 2 3 451.05 11.00 2 -4 3 449.56 11.20 2 2 3 433.96 11.10 -4 2 3 431.76 11.00 3 -3 -3 128.19 3.50 3 -3 -3 129.09 3.40 -3 0 -3 136.09 3.60 -3 3 3 129.89 3.50 0 -3 3 128.49 3.70 3 0 3 132.99 3.80 -3 3 3 128.79 3.50 -3 3 3 128.49 3.70 0 -3 3 129.29 3.60 0 -3 3 125.59 3.60 -3 3 3 124.89 3.50 3 0 3 133.09 3.60 3 0 3 129.59 3.60 0 -3 -3 10.70 0.90 0 -3 -3 10.60 0.70 3 -3 3 10.20 0.90 -3 0 3 10.20 0.70 0 3 3 8.70 1.10 0 3 3 11.40 0.80 3 -3 3 10.30 0.80 0 3 3 10.60 0.90 -3 0 3 9.20 0.80 -3 0 3 9.60 0.80 3 -3 3 10.90 1.00 0 3 3 11.10 0.70 -3 0 3 13.30 1.10 -3 -3 -3 165.88 4.60 -3 -3 -3 171.88 4.90 3 3 3 168.78 4.60 3 3 3 174.28 4.90 3 -6 3 168.68 4.80 -6 3 3 167.08 4.50 3 3 3 173.98 4.60 -6 3 3 178.28 4.50 3 -6 3 168.18 4.70 3 -6 3 165.88 4.70 -6 3 3 167.98 4.70 5 -4 -3 3.90 0.60 -4 -1 -3 2.60 0.50 -5 4 3 1.80 0.60 -5 4 3 2.90 0.40 -5 4 3 3.30 0.50 -5 4 3 3.80 0.50 1 -5 3 2.40 0.60 4 1 3 2.50 0.60 1 -5 3 3.10 0.70 1 -5 3 3.90 0.90 1 -5 3 2.50 0.80 4 1 3 2.10 0.40 4 1 3 2.70 0.70 2 -4 -3 40.80 1.40 -2 -2 3 40.10 1.70 -2 -2 3 38.90 1.60 -2 -2 3 37.90 1.50 -2 4 3 39.80 1.40 -2 4 3 40.70 1.40 -2 4 3 40.60 1.50 4 -2 3 41.00 1.60 -2 -2 3 47.00 1.50 4 -2 3 41.00 1.50 4 -2 3 42.10 1.70 1 4 3 3982.10 95.39 -5 1 3 4008.70 95.49 4 -5 3 3871.91 95.59 4 -5 3 3971.80 95.59 1 4 3 3973.60 95.59 -5 1 3 3956.30 95.19 4 -5 3 3995.00 95.59 -5 1 3 3962.00 96.09 1 4 3 3915.51 95.39 -5 1 3 4007.80 95.29 -4 -4 -3 16.70 1.80 -4 -4 -3 17.10 1.10 -8 4 3 16.00 1.00 4 -8 3 16.90 1.30 -8 4 3 19.50 1.00 4 4 3 16.20 1.00 -8 4 3 17.60 1.20 4 4 3 19.60 1.40 -5 -2 -3 29.90 1.40 2 -7 3 29.20 1.70 5 2 3 28.60 1.60 -7 5 3 30.50 1.20 -7 5 3 29.50 1.30 5 2 3 30.10 1.70 5 2 3 29.10 1.30 -7 5 3 33.60 1.90 2 -7 3 29.90 1.50 2 -7 3 30.20 1.20 2 -7 3 28.70 1.70 2 -7 3 31.90 2.30 -1 -4 3 3856.81 93.79 5 -1 3 3894.51 94.19 -1 -4 3 3943.41 93.89 -4 5 3 4029.20 93.79 -4 5 3 3882.81 93.89 -1 -4 3 3781.72 93.79 -1 -4 3 3758.12 93.89 5 -1 3 4052.09 94.09 1 -5 -3 260.87 6.90 1 -5 -3 258.77 6.70 -1 5 3 266.07 6.70 -4 -1 3 258.07 6.60 5 -4 3 267.27 6.90 -4 -1 3 250.47 6.60 -1 5 3 259.87 6.60 5 -4 3 256.67 6.90 5 -4 3 266.47 6.90 -4 -1 3 255.47 6.50 -4 -1 3 259.67 6.80 -4 -1 3 260.07 7.50 -1 5 3 251.07 6.70 -2 -5 -3 693.43 17.40 -2 -5 -3 697.53 17.90 5 -7 3 703.53 17.60 -7 2 3 711.43 17.50 2 5 3 696.23 17.30 -7 2 3 710.03 17.30 2 5 3 700.73 17.40 5 -7 3 712.03 17.70 5 -7 3 709.43 17.80 -7 2 3 701.83 17.30 -5 -5 -3 11.10 1.10 5 -10 3 11.30 1.30 -10 5 3 9.40 0.90 -10 5 3 11.50 1.20 -10 5 3 10.50 0.90 5 -10 3 10.40 0.90 5 -10 3 9.20 1.90 -6 -3 -3 1982.50 47.30 3 -9 3 1969.10 47.10 3 -9 3 1910.51 47.40 -9 6 3 1993.20 47.30 -9 6 3 1970.30 47.10 6 3 3 1948.11 47.50 6 3 3 1880.71 47.20 -9 6 3 1859.61 47.10 3 -9 3 1972.20 49.10 6 -6 -3 516.25 13.30 -6 0 -3 514.55 13.00 -6 6 3 535.45 13.10 6 0 3 527.55 13.20 -6 6 3 541.15 12.90 -6 6 3 526.05 12.90 -6 6 3 510.95 12.90 6 0 3 508.85 13.10 6 0 3 515.85 13.10 0 -6 3 498.55 13.00 0 -6 3 511.35 13.10 0 -6 3 509.95 13.30 3 -6 -3 810.62 19.90 -3 6 3 788.82 19.60 -3 6 3 813.72 19.50 -3 -3 3 822.22 20.80 -3 -3 3 815.52 19.50 -3 -3 3 774.92 19.60 -3 -3 3 779.72 19.50 6 -3 3 817.62 19.80 6 -3 3 826.72 19.80 6 -3 3 728.73 20.30 -3 6 3 792.62 19.60 0 -6 -3 23.50 1.60 0 -6 -3 24.10 1.30 -6 0 3 23.00 2.00 0 6 3 24.00 1.10 6 -6 3 24.00 1.40 -6 0 3 25.80 1.20 -6 0 3 25.10 1.00 0 6 3 25.00 1.20 0 6 3 25.20 1.30 -6 0 3 24.80 1.10 6 -6 3 24.30 1.40 -3 -6 -3 145.09 4.20 6 -9 3 146.99 4.30 3 6 3 138.79 4.10 -9 3 3 142.79 4.00 -9 3 3 145.69 4.00 -9 3 3 141.29 4.20 -6 -6 -3 17.60 1.40 6 -12 3 17.80 2.70 -12 6 3 17.10 1.20 -12 6 3 15.00 1.50 6 6 3 17.00 1.30 6 -12 3 16.90 1.20 6 -12 3 16.70 1.50 -12 6 3 16.70 1.20 -7 -4 -3 512.05 13.20 -11 7 3 527.55 12.90 -11 7 3 500.55 13.00 4 -11 3 499.35 13.30 -11 7 3 546.35 13.30 4 -11 3 501.25 12.90 7 4 3 509.35 13.10 4 -11 3 503.35 15.20 -7 -1 -3 422.66 10.50 8 -7 -3 417.06 11.10 7 1 3 410.06 10.40 -8 7 3 385.06 10.20 1 -8 3 402.26 10.40 -8 7 3 400.86 10.30 -8 7 3 407.66 10.30 -8 7 3 401.66 10.50 1 -8 3 389.36 10.40 1 -8 3 409.26 10.30 1 -8 3 405.06 10.50 1 -8 3 421.76 12.10 7 1 3 399.16 10.60 -7 2 -3 61.99 2.10 5 -7 -3 60.69 2.50 -5 7 3 59.39 2.00 -2 -5 3 56.79 2.00 -5 7 3 57.39 2.10 -2 -5 3 59.39 2.10 7 -2 3 61.79 2.30 -5 7 3 61.79 1.90 -2 -5 3 59.19 2.20 7 -2 3 62.39 2.20 7 -2 3 60.79 2.30 -5 7 3 58.09 2.00 -2 -5 3 55.39 3.10 2 -7 -3 139.09 4.40 -5 -2 3 143.89 5.00 -5 -2 3 139.89 3.80 -2 7 3 143.19 3.80 -5 -2 3 142.39 3.80 7 -5 3 144.89 4.20 -5 -2 3 130.89 4.00 -5 -2 3 139.89 4.30 -2 7 3 146.79 4.00 -2 7 3 143.59 4.00 7 -5 3 141.39 4.20 -1 -7 -3 59.39 2.80 -1 -7 -3 61.69 2.20 1 7 3 54.59 2.20 -8 1 3 58.49 2.20 7 -8 3 57.49 2.50 -8 1 3 57.29 1.90 1 7 3 60.69 2.10 -8 1 3 57.59 2.00 7 -8 3 59.19 2.30 -4 -7 -3 131.29 4.10 -11 4 3 137.19 3.90 -11 4 3 143.79 4.00 4 7 3 134.19 4.00 7 -11 3 136.39 5.70 7 -11 3 129.99 4.30 7 -11 3 139.29 3.90 -11 4 3 137.69 4.20 -7 -7 -3 674.43 17.50 -14 7 3 694.83 17.50 7 -14 3 688.33 22.30 -14 7 3 705.33 17.20 7 7 3 661.33 17.30 -14 7 3 696.73 17.20 7 -14 3 682.43 17.60 -8 -5 -3 67.39 2.70 -13 8 3 72.79 2.40 -13 8 3 69.29 2.70 5 -13 3 67.89 2.80 5 -13 3 67.19 2.50 5 -13 3 70.59 4.60 8 5 3 69.39 2.60 -8 -2 -3 128.79 4.00 8 2 3 134.09 4.00 -10 8 3 134.39 4.10 -10 8 3 136.59 3.80 2 -10 3 129.79 5.80 2 -10 3 126.09 4.20 8 2 3 134.69 4.30 -10 8 3 139.79 3.90 2 -10 3 137.99 3.90 2 -10 3 124.19 4.10 7 -8 -3 2.40 1.20 -8 1 -3 2.80 0.60 8 -1 3 3.20 0.80 -7 8 3 3.90 0.60 -7 8 3 2.80 0.80 -1 -7 3 2.50 1.40 -1 -7 3 4.90 0.80 -1 -7 3 2.40 0.50 8 -1 3 2.90 0.70 -1 -7 3 4.80 1.00 -1 -7 3 2.90 0.90 -7 8 3 2.80 0.60 -7 8 3 3.20 0.60 -8 4 -3 19.50 1.20 4 -8 -3 18.60 1.80 -4 8 3 19.10 1.00 -4 8 3 19.00 1.00 -4 -4 3 19.20 1.20 8 -4 3 20.00 1.40 -4 8 3 19.20 1.10 -4 -4 3 21.20 2.40 8 -4 3 19.90 1.30 1 -8 -3 197.58 5.40 1 -8 -3 196.78 6.10 -1 8 3 198.58 5.40 8 -7 3 199.28 5.60 -1 8 3 192.68 5.20 -7 -1 3 201.08 5.20 -7 -1 3 200.68 5.50 8 -7 3 196.48 5.70 -7 -1 3 192.48 5.20 -2 -8 -3 1725.43 43.00 8 -10 3 1781.82 43.20 2 8 3 1805.22 43.00 -10 2 3 1780.22 43.10 -10 2 3 1781.72 42.80 -10 2 3 1700.33 42.80 -5 -8 -3 59.89 2.50 8 -13 3 59.39 2.20 8 -13 3 57.89 2.50 -13 5 3 60.59 2.50 5 8 3 60.89 2.30 -13 5 3 61.39 2.20 -13 5 3 55.99 2.30 8 -13 3 55.69 4.00 -8 -8 -3 347.07 9.50 -16 8 3 343.17 9.10 -16 8 3 348.77 9.40 8 8 3 346.07 9.30 8 -16 3 353.36 9.50 -16 8 3 357.86 9.10 -9 -6 -3 155.78 4.90 6 -15 3 151.18 4.90 -15 9 3 160.58 4.50 -15 9 3 157.98 4.80 -15 9 3 159.78 4.50 9 6 3 153.38 4.80 -9 -3 -3 87.39 3.00 3 -12 3 84.89 5.00 -12 9 3 83.99 3.10 3 -12 3 87.09 3.30 -12 9 3 87.59 2.80 3 -12 3 84.89 2.90 -12 9 3 81.39 2.80 9 3 3 84.99 3.00 0 -9 3 16.90 1.50 -9 9 3 17.60 1.10 0 -9 3 14.40 1.10 9 0 3 15.70 1.50 -9 9 3 14.20 1.10 -9 9 3 14.80 1.20 0 -9 3 16.30 2.50 0 -9 3 15.30 1.60 -9 9 3 15.80 1.40 9 0 3 13.80 1.30 6 -9 -3 82.49 3.50 -9 3 -3 85.59 2.80 -3 -6 3 84.09 2.60 9 -3 3 82.39 2.90 -6 9 3 83.19 2.60 -6 9 3 80.69 2.70 9 -3 3 85.69 3.00 -3 -6 3 86.99 2.90 -6 9 3 86.19 2.60 -3 -6 3 84.19 4.20 -6 9 3 86.89 2.90 3 -9 -3 1839.62 45.90 -6 -3 3 1825.22 45.00 -3 9 3 1934.21 45.30 9 -6 3 1936.41 45.60 -3 9 3 1815.12 45.00 -6 -3 3 1885.91 45.30 -3 9 3 1865.81 45.20 9 -6 3 1890.21 45.50 -6 -3 3 1763.42 45.00 0 -9 -3 11.50 1.30 -9 0 3 9.60 1.00 -9 0 3 10.40 1.00 9 -9 3 10.70 1.30 0 9 3 10.80 1.00 9 -9 3 11.60 1.40 -9 0 3 11.80 1.10 -3 -9 -3 275.17 8.80 9 -12 3 302.97 10.00 -12 3 3 323.37 8.30 -12 3 3 299.37 7.90 3 9 3 299.47 8.10 9 -12 3 298.77 7.90 9 -12 3 308.87 8.30 -12 3 3 307.07 7.90 -6 -9 -3 6.80 1.10 6 9 3 8.40 1.10 9 -15 3 5.20 1.10 -15 6 3 8.20 0.90 9 -15 3 7.40 1.10 9 -15 3 8.90 3.40 -15 6 3 8.30 1.00 -15 6 3 9.10 1.10 -9 -9 -3 -1.10 0.90 -18 9 3 3.60 0.80 -18 9 3 1.90 0.80 -18 9 3 2.10 0.70 9 -18 3 1.90 0.90 -10 -7 -3 85.19 3.20 -17 10 3 82.89 2.80 7 -17 3 81.89 3.10 -17 10 3 86.19 3.00 -17 10 3 86.39 2.80 -10 -4 -3 3.20 0.80 -14 10 3 4.50 0.80 -14 10 3 4.40 0.90 -14 10 3 4.60 0.80 10 4 3 3.60 1.20 4 -14 3 3.70 1.10 -11 10 3 12.50 1.40 -11 10 3 12.40 1.10 10 1 3 12.00 1.20 -11 10 3 12.60 1.40 -11 10 3 12.30 1.10 10 1 3 15.10 1.50 1 -11 3 12.00 1.10 1 -11 3 12.70 1.30 1 -11 3 11.20 1.40 1 -11 3 13.00 2.70 -10 2 -3 1823.82 44.70 -8 10 3 1797.02 44.50 -2 -8 3 1792.02 44.50 -2 -8 3 1835.92 44.70 10 -2 3 1918.31 44.90 -8 10 3 1894.31 44.60 10 -2 3 1875.81 44.80 -8 10 3 1766.32 44.60 -2 -8 3 1803.72 46.90 -8 10 3 1815.62 44.70 5 -10 -3 213.68 8.40 -10 5 -3 232.28 6.30 -5 10 3 226.48 6.00 10 -5 3 230.18 6.40 -5 10 3 231.58 6.10 -5 10 3 218.78 6.20 -5 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211.08 6.00 -10 11 3 212.18 5.80 -11 4 -3 313.27 8.20 -7 11 3 303.87 8.00 11 -4 3 309.07 8.40 -7 11 3 302.57 7.90 11 -4 3 311.87 8.40 -7 11 3 306.07 8.20 -7 11 3 294.87 8.10 -4 -7 3 308.87 8.20 -11 7 -3 28.80 1.60 -4 11 3 29.30 1.50 -7 -4 3 30.20 1.60 11 -7 3 30.00 1.80 11 -7 3 31.70 1.90 -7 -4 3 31.30 1.70 -4 11 3 28.00 1.40 -4 11 3 31.40 1.60 1 -11 -3 5.50 1.10 -10 -1 3 4.30 0.90 -10 -1 3 3.30 0.70 11 -10 3 3.50 0.90 -1 11 3 3.50 0.70 -2 -11 -3 271.27 7.60 -13 2 3 276.77 7.60 2 11 3 281.07 7.50 -13 2 3 266.47 7.20 11 -13 3 268.87 7.30 -13 2 3 286.57 7.40 11 -13 3 255.47 9.50 11 -13 3 288.87 7.80 -5 -11 -3 80.99 3.20 -16 5 3 82.19 2.80 5 11 3 80.59 3.00 11 -16 3 84.69 3.10 -16 5 3 83.49 3.00 -16 5 3 87.79 2.80 -8 -11 -3 113.89 4.00 -19 8 3 125.49 3.70 -19 8 3 121.09 3.50 11 -19 3 123.09 3.80 -12 -6 -3 198.38 5.70 6 -18 3 191.38 5.60 -18 12 3 192.98 5.30 -18 12 3 186.88 5.20 -18 12 3 191.58 5.50 -12 -3 -3 322.47 9.00 -15 12 3 337.07 9.00 -15 12 3 337.97 8.70 3 -15 3 323.37 9.00 -15 12 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-7 5 186.88 8.30 -7 9 5 200.98 5.80 9 -2 5 205.78 6.00 9 -2 5 204.08 6.10 -9 5 -5 319.47 8.60 9 -5 5 312.37 8.80 -4 9 5 317.97 8.50 -4 9 5 315.07 8.40 -4 9 5 318.17 8.60 9 -5 5 324.17 9.00 -5 -4 5 309.17 8.50 -9 8 -5 0.70 0.80 -8 -1 5 0.70 1.00 -8 -1 5 -0.40 1.10 9 -8 5 0.10 0.90 9 -8 5 0.30 1.20 -1 9 5 0.90 0.90 -9 11 -5 2.70 0.90 9 -11 5 2.40 1.00 -11 2 5 1.90 1.10 -11 2 5 3.80 1.10 9 -11 5 0.50 3.20 -11 2 5 2.50 1.00 2 9 5 3.60 1.40 -14 5 5 27.20 1.70 -14 5 5 19.80 1.80 5 9 5 23.10 1.90 9 -14 5 24.90 1.90 -14 5 5 27.20 1.80 -10 -2 -5 234.78 6.60 10 2 5 227.18 6.80 -12 10 5 245.78 6.50 -12 10 5 234.48 6.50 -10 1 -5 76.69 2.80 10 -1 5 75.59 3.20 -9 10 5 77.19 2.80 -9 10 5 77.79 2.80 10 -1 5 73.09 3.00 -10 4 -5 1.70 0.80 10 -4 5 1.00 1.00 -6 10 5 1.00 0.80 10 -4 5 1.10 0.90 -6 10 5 3.80 1.20 -6 10 5 2.30 0.90 -10 7 -5 0.60 0.80 -3 10 5 0.00 0.90 10 -7 5 0.20 0.80 10 -7 5 0.60 1.10 -3 10 5 0.00 1.10 -7 -3 5 -0.80 1.10 -10 10 -5 59.39 2.50 10 -10 5 58.19 4.70 -10 0 5 59.69 2.60 0 10 5 63.79 2.60 -10 0 5 58.49 2.70 10 -10 5 59.49 2.60 10 -10 5 56.89 2.50 -10 13 -5 0.80 0.80 10 -13 5 1.30 1.00 -13 3 5 0.30 1.30 -13 3 5 -0.10 1.00 -13 3 5 0.30 1.00 3 10 5 0.80 1.00 -11 -3 -5 23.50 1.90 -14 11 5 25.40 2.00 -14 11 5 26.00 1.60 -14 11 5 25.80 1.60 -11 0 -5 1.10 0.80 -11 11 5 -0.50 0.70 -11 11 5 0.60 0.80 11 0 5 0.60 1.10 -11 3 -5 23.50 1.60 -8 11 5 22.70 1.70 11 -3 5 24.80 1.80 -8 11 5 25.10 1.70 11 -3 5 23.90 2.10 -11 6 -5 74.19 2.80 11 -6 5 74.59 3.00 -5 11 5 73.39 3.00 -5 11 5 74.49 2.80 -6 -5 5 73.89 2.90 11 -6 5 77.49 3.30 -5 11 5 70.49 2.80 -11 9 -5 33.20 1.80 -9 -2 5 33.40 2.10 11 -9 5 32.90 2.00 -11 12 -5 406.56 10.60 -12 1 5 391.06 10.80 1 11 5 416.76 10.70 11 -12 5 413.16 10.80 -12 -1 -5 25.90 1.80 12 1 5 29.50 2.80 -13 12 5 29.20 1.70 -13 12 5 21.60 2.20 -13 12 5 28.40 1.60 -12 2 -5 143.59 4.40 -10 12 5 140.09 4.20 -10 12 5 147.49 4.30 12 -2 5 136.99 4.70 -12 5 -5 37.20 1.90 -7 12 5 38.30 2.00 -5 -7 5 40.40 3.10 -7 12 5 35.50 2.40 12 -5 5 34.90 2.10 -7 12 5 37.50 2.00 12 -5 5 35.80 2.40 -12 8 -5 395.56 10.30 12 -8 5 391.66 10.50 -4 12 5 405.76 10.40 -8 -4 5 377.96 10.20 -12 11 -5 12.10 1.40 12 -11 5 13.10 1.40 -1 12 5 12.30 1.30 -13 1 -5 5.90 1.00 -12 13 5 5.70 0.90 -12 13 5 6.20 1.00 13 -1 5 1.80 1.70 -13 4 -5 409.96 10.60 -9 13 5 394.86 10.40 13 -4 5 408.46 10.70 -9 13 5 416.46 10.50 13 -4 5 390.86 10.80 -13 7 -5 80.99 2.80 -7 -6 5 64.29 4.10 13 -7 5 79.99 3.00 -6 13 5 78.89 3.10 -13 10 -5 242.98 6.60 -3 13 5 248.28 6.80 13 -10 5 238.98 6.70 -10 -3 5 228.98 6.60 -14 3 -5 59.09 2.40 -11 14 5 60.99 2.30 -11 14 5 57.19 2.40 -14 6 -5 123.69 3.80 -6 -8 5 120.19 4.20 -14 9 -5 5.80 0.90 -5 14 5 8.10 1.30 -9 -5 5 4.70 1.20 14 -9 5 4.50 1.10 0 0 6 970.70 24.30 1 -2 6 91.79 3.40 1 1 6 95.29 3.40 1 -2 6 82.39 5.80 -2 1 6 96.19 3.40 1 -2 6 95.79 3.50 1 1 6 94.09 3.70 -1 2 6 21.90 1.80 2 -1 6 21.10 2.40 -1 -1 6 23.50 1.90 -1 2 6 21.40 2.60 2 -1 6 16.10 1.80 -4 2 6 96.99 3.40 2 -4 6 92.39 6.00 -4 2 6 101.49 3.50 2 2 6 105.79 3.60 2 -4 6 94.39 3.50 2 -4 6 96.99 3.70 2 2 6 103.79 3.70 -3 3 6 42.30 2.20 3 0 6 46.70 2.40 0 -3 6 45.80 2.50 3 0 6 46.10 2.70 0 3 6 17.40 2.20 3 -3 6 13.90 1.90 3 -3 6 12.30 1.40 -3 0 6 13.40 1.40 3 -3 6 15.30 1.70 0 3 6 12.30 1.30 3 3 6 6.60 1.30 -6 3 6 4.80 1.20 3 3 6 4.30 1.40 -6 3 6 6.00 1.10 -5 4 6 5.50 1.00 1 -5 6 5.60 1.20 -5 4 6 6.70 1.20 4 1 6 3.80 1.30 4 1 6 5.80 1.30 4 -2 6 -1.20 1.30 -2 -2 6 -0.40 0.90 -2 4 6 1.50 0.90 4 -2 6 0.90 1.30 4 -2 6 1.00 1.10 -5 1 6 543.15 13.30 4 -5 6 477.75 15.70 4 -5 6 527.45 13.30 1 4 6 525.35 13.30 4 -5 6 490.65 13.30 4 -5 6 510.65 13.50 -8 4 6 10.90 1.20 4 4 6 10.20 1.40 -8 4 6 13.90 2.00 5 2 6 0.10 1.10 -7 5 6 2.00 1.00 -7 5 6 2.50 1.00 -4 5 6 543.85 14.00 -4 5 6 533.35 13.80 -1 -4 6 564.14 14.20 5 -1 6 542.05 14.60 -1 5 6 72.99 2.90 5 -4 6 69.69 3.10 -4 -1 6 70.79 2.90 5 -4 6 74.19 4.70 -1 5 6 69.59 3.20 2 5 6 195.28 5.80 5 -7 6 186.98 5.80 -7 2 6 195.28 5.60 5 5 6 -0.10 1.10 -10 5 6 3.40 1.20 -10 5 6 3.50 1.00 -9 6 6 288.47 7.90 6 3 6 294.57 8.10 -9 6 6 293.47 7.80 -6 6 6 153.08 4.70 6 0 6 151.78 4.90 -6 6 6 153.08 4.50 -6 3 -6 176.58 5.60 6 -3 6 175.28 5.70 -3 6 6 175.28 5.20 -3 6 6 174.18 5.50 6 -3 6 169.18 5.40 -3 -3 6 177.68 5.30 -6 6 -6 7.10 1.40 6 -6 6 4.80 1.40 0 6 6 6.70 1.40 0 6 6 6.50 1.30 -6 0 6 8.40 1.20 -6 9 -6 34.90 3.30 3 6 6 32.20 2.20 6 -9 6 30.70 2.60 -9 3 6 35.10 2.00 -8 7 6 90.19 4.20 -8 7 6 85.19 3.00 7 1 6 83.79 3.40 -7 2 -6 1.80 1.20 -5 7 6 1.70 0.90 7 -2 6 2.40 1.20 -2 -5 6 2.60 1.50 7 -2 6 3.00 1.30 -5 7 6 1.80 1.00 -7 5 -6 43.10 2.40 7 -5 6 46.00 2.80 -2 7 6 44.30 2.70 -2 7 6 45.40 2.40 -5 -2 6 47.80 2.40 7 -5 6 43.90 2.50 -7 8 -6 13.40 1.50 1 7 6 15.00 1.60 -8 1 6 15.20 1.40 7 -8 6 15.10 2.20 -10 8 6 2.10 1.00 -10 8 6 5.40 1.00 8 2 6 2.90 1.30 -8 1 -6 3.80 1.30 8 -1 6 2.70 1.20 -7 8 6 2.30 1.20 -7 8 6 3.10 1.00 -8 4 -6 10.80 1.30 8 -4 6 9.20 1.40 -4 -4 6 6.70 1.50 8 -4 6 10.20 1.60 -8 7 -6 16.80 1.90 -1 8 6 17.90 2.10 -1 8 6 16.80 2.10 8 -7 6 21.30 2.10 -7 -1 6 18.20 1.60 -8 10 -6 239.78 7.40 2 8 6 258.97 7.00 8 -10 6 241.38 6.90 -10 2 6 248.18 6.80 -9 9 6 11.40 1.20 9 0 6 6.70 1.40 -9 9 6 9.90 1.20 -9 3 -6 10.10 1.30 9 -3 6 6.70 1.50 9 -3 6 9.00 1.50 -6 9 6 9.10 1.20 -9 6 -6 238.88 6.70 9 -6 6 259.37 7.80 -3 9 6 232.38 7.00 9 -6 6 249.28 7.20 -3 9 6 237.18 6.80 -9 9 -6 3.80 1.20 9 -9 6 4.50 1.30 0 9 6 7.30 1.40 -10 2 -6 265.27 7.60 -8 10 6 294.77 7.40 10 -2 6 277.27 7.80 -8 10 6 277.27 7.50 -10 5 -6 62.99 2.70 -5 10 6 61.59 2.80 10 -5 6 62.49 3.10 10 -5 6 63.49 2.70 -10 8 -6 135.49 4.30 10 -8 6 142.29 4.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 74447 _shelx_shelxl_version_number 2014/7 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0.91121(2) 0.53610(2) 0.65361(3) 0.02866(9) Uani 1 1 d . . . . . C1 C 0.75973(10) 0.40894(10) 0.3316(3) 0.0189(3) Uani 1 1 d . . . . . C2 C 0.85912(10) 0.48985(10) 0.3173(3) 0.0208(3) Uani 1 1 d . . . . . H2A H 0.9005(14) 0.4728(14) 0.241(4) 0.023(4) Uiso 1 1 d . . . . . H2B H 0.8642(13) 0.5437(13) 0.231(4) 0.021(4) 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 0.02333(11) 0.02928(12) 0.02966(13) -0.00365(6) -0.00531(6) 0.01036(7) C1 0.0157(6) 0.0172(6) 0.0220(7) 0.0001(5) -0.0001(5) 0.0068(5) C2 0.0168(6) 0.0181(6) 0.0250(7) -0.0002(5) 0.0007(5) 0.0070(5) 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 1.0410 '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 C1 C1 C1 119.986(6) 18_545 17 C1 C1 C2 120.09(13) 17 . C1 C1 C2 119.90(13) 18_545 . Br1 C2 H2A 105.7(12) . . Br1 C2 H2B 105.1(11) . . C1 C2 Br1 111.24(10) . . C1 C2 H2A 112.5(12) . . C1 C2 H2B 113.1(11) . . H2A C2 H2B 108.6(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 C2 1.9714(15) . C1 C1 1.4031(13) 18_545 C1 C1 1.4033(13) 17 C1 C2 1.5014(19) . C2 H2A 0.94(2) . C2 H2B 0.960(19) . 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 C1 C1 C2 Br1 88.98(19) 18_545 . . . C1 C1 C2 Br1 -92.69(18) 17 . . . loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 76540