#------------------------------------------------------------------------------ #$Date: 2024-07-17 04:50:20 +0300 (Wed, 17 Jul 2024) $ #$Revision: 293433 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023199.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023199 loop_ _publ_author_name 'Weeks, Nathan J.' 'Lauer, Moira K.' 'Balaich, Gary J.' 'Iacono, Scott T.' _publ_section_title ; Crystal and molecular structure of 2-methyl-1,4-phenylene bis(3,5-dibromobenzoate) ; _journal_coeditor_code WM5727 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024006820 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C21 H12 Br4 O4' _chemical_formula_moiety 'C21 H12 Br4 O4' _chemical_formula_sum 'C21 H12 Br4 O4' _chemical_formula_weight 647.95 _chemical_name_systematic ; 2-Methyl-1,4-phenylene bis(3,5-dibromobenzoate) ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 104.228(2) _cell_angle_beta 93.211(2) _cell_angle_gamma 98.219(2) _cell_formula_units_Z 1 _cell_length_a 3.88750(10) _cell_length_b 9.3118(2) _cell_length_c 14.7772(3) _cell_measurement_reflns_used 8434 _cell_measurement_temperature 100.0(3) _cell_measurement_theta_max 68.7970 _cell_measurement_theta_min 3.0900 _cell_volume 510.87(2) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2024) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2024) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2024) ; _computing_molecular_graphics ; Olex2 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.0(3) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 9500 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.924 _diffrn_reflns_theta_min 3.099 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 9.848 _exptl_absorpt_correction_T_max 0.998 _exptl_absorpt_correction_T_min 0.543 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2024) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 2.106 _exptl_crystal_description plate _exptl_crystal_F_000 310 _exptl_crystal_size_max 0.129 _exptl_crystal_size_mid 0.059 _exptl_crystal_size_min 0.013 _refine_diff_density_max 0.348 _refine_diff_density_min -0.487 _refine_ls_extinction_coef 0.00125(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 147 _refine_ls_number_reflns 1892 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.110 _refine_ls_R_factor_all 0.0194 _refine_ls_R_factor_gt 0.0189 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.7349P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.0482 _reflns_number_gt 1848 _reflns_number_total 1892 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5727.cif _cod_data_source_block I _cod_database_code 2023199 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.363 _shelx_estimated_absorpt_t_max 0.883 _shelx_hkl_file ; 0 0 -1 1338.74 21.24 0 0 1 1365.23 21.56 0 0 -1 1384.32 21.57 0 0 1 1376.62 21.52 0 0 1 1347.91 21.37 0 0 2 593.18 11.11 0 0 -2 588.60 10.66 0 0 2 610.08 10.91 0 0 -2 622.23 11.24 0 0 2 624.76 11.31 0 0 -3 10.78 0.90 0 0 3 12.87 1.37 0 0 -3 11.30 1.43 0 0 -3 10.17 1.28 0 0 3 15.11 1.65 0 0 4 3626.07 59.50 0 0 4 3686.44 58.93 0 0 -4 3629.87 58.21 0 0 4 3675.39 59.75 0 0 -4 3685.33 59.67 0 0 5 100.95 4.79 0 0 5 101.03 4.76 0 0 5 93.93 4.28 0 0 -5 99.29 4.80 0 0 -6 7382.71 116.95 0 0 -6 7457.14 120.14 0 0 6 7500.24 119.85 0 0 -6 7554.16 116.10 0 0 6 7455.94 120.03 0 0 -7 2318.94 40.85 0 0 -7 2310.14 44.26 0 0 7 2413.57 44.37 0 0 -7 2397.64 40.08 0 0 7 2343.52 44.20 0 0 -8 95.21 6.23 0 0 8 110.57 6.71 0 0 -8 101.25 4.98 0 0 -8 99.19 4.64 0 0 -9 552.82 13.17 0 0 -9 566.81 14.40 0 0 9 594.03 18.34 0 0 -9 556.94 13.95 0 0 -9 560.11 13.73 0 0 10 3023.26 60.81 0 0 -10 3077.95 54.01 0 0 -10 3058.37 52.40 0 0 -10 2996.01 53.07 0 0 -10 3054.41 53.55 0 0 11 566.37 21.18 0 0 -11 611.93 15.25 0 0 -11 601.43 16.03 0 0 -11 605.73 15.67 0 0 -11 605.88 19.57 0 0 -11 605.44 16.37 0 0 -12 178.87 7.98 0 0 -12 183.36 7.71 0 0 -12 199.06 8.53 0 0 -12 179.20 8.26 0 0 -13 2.34 1.65 0 0 -13 1.37 1.62 0 0 -13 3.01 1.69 0 0 -13 1.35 1.45 0 0 -14 18.24 2.90 0 0 -14 19.63 3.29 0 0 -14 22.64 3.07 0 0 14 22.58 3.47 0 0 15 35.09 3.94 0 0 -15 30.94 3.50 0 0 -16 984.74 21.72 0 0 16 1026.63 22.36 0 0 -17 328.85 9.41 0 0 -17 343.38 9.52 0 1 -17 17.95 2.32 0 -1 17 22.61 2.67 0 1 -16 223.81 8.48 0 -1 16 235.62 9.34 0 1 -15 1064.89 23.66 0 -1 15 935.95 23.96 0 1 -14 1329.89 28.02 0 1 -14 1324.64 29.28 0 1 -13 122.19 6.44 0 1 -13 127.58 7.13 0 1 -12 565.60 16.33 0 1 -12 556.69 14.94 0 1 -12 551.06 15.01 0 -1 11 1289.46 27.58 0 1 -11 1387.01 29.45 0 -1 11 1395.35 29.07 0 -1 11 1391.69 29.29 0 1 -11 1355.75 26.93 0 1 -11 1418.61 28.01 0 -1 11 1331.34 34.10 0 1 -11 1405.78 27.76 0 1 -10 74.40 4.06 0 1 -10 81.42 5.15 0 -1 10 78.52 5.08 0 -1 10 85.80 5.22 0 -1 10 87.60 7.89 0 1 -10 71.65 4.32 0 1 -10 75.63 4.37 0 -1 10 82.95 5.41 0 1 -9 1430.97 33.27 0 -1 9 1424.70 33.10 0 -1 9 1358.10 32.39 0 -1 9 1549.55 29.26 0 1 -9 1408.87 27.39 0 1 -9 1472.01 29.23 0 -1 9 1537.22 29.41 0 -1 9 1453.60 27.43 0 1 -9 1449.38 27.36 0 1 -8 774.23 20.44 0 1 -8 804.79 17.68 0 1 -8 779.27 19.32 0 -1 8 750.49 20.32 0 1 -8 781.61 15.97 0 1 -7 6.03 1.26 0 1 -7 7.22 1.83 0 -1 7 6.43 2.02 0 -1 7 5.49 2.26 0 1 -7 8.66 2.13 0 1 -7 7.47 1.84 0 -1 6 561.82 14.38 0 1 -6 593.54 14.85 0 -1 6 581.68 15.00 0 1 -6 565.05 13.82 0 1 -6 554.91 12.78 0 -1 5 6233.82 98.14 0 1 -5 6167.23 96.53 0 1 -5 6111.27 97.47 0 -1 5 6302.88 97.65 0 -1 4 2979.90 46.53 0 1 -4 2883.51 46.08 0 -1 3 181.20 5.62 0 -1 3 159.36 5.05 0 1 -3 176.68 5.20 0 1 -3 165.66 4.65 0 -1 3 174.16 4.22 0 -1 3 163.56 4.28 0 -1 2 608.52 11.52 0 -1 2 647.83 11.71 0 1 -2 610.27 11.17 0 -1 2 607.88 10.71 0 1 -2 644.99 11.59 0 1 -1 990.17 15.64 0 -1 1 970.30 16.13 0 1 -1 949.23 15.44 0 -1 1 953.58 15.57 0 1 -1 960.63 15.94 0 -1 1 934.27 16.90 0 1 0 98.11 2.07 0 -1 0 101.04 3.34 0 1 0 97.29 2.71 0 -1 0 95.43 2.78 0 -1 0 97.69 2.80 0 -1 -1 5.16 1.06 0 -1 -1 5.65 0.90 0 -1 -1 5.51 0.83 0 -1 -1 7.41 1.14 0 -1 -2 3647.45 59.03 0 -1 -2 3755.97 59.57 0 -1 -2 3583.46 58.99 0 -1 -2 3845.82 59.49 0 -1 -2 3933.64 58.23 0 -1 -2 3784.77 58.95 0 -1 -3 475.84 10.31 0 -1 -3 460.76 8.53 0 -1 -3 469.04 10.23 0 -1 -3 454.67 9.99 0 1 3 449.68 9.91 0 1 4 6.35 1.48 0 1 4 6.04 1.37 0 -1 -4 3.42 1.32 0 -1 -5 3731.37 61.88 0 1 5 3794.80 63.58 0 -1 -5 3810.43 63.14 0 -1 -6 1446.77 28.78 0 -1 -6 1400.24 28.19 0 -1 -6 1430.23 25.89 0 1 6 1443.43 29.35 0 -1 -7 272.17 8.19 0 -1 -7 279.36 10.04 0 -1 -7 268.10 7.96 0 1 7 272.37 10.43 0 -1 -8 239.83 8.10 0 -1 -8 253.03 10.19 0 1 8 235.19 10.66 0 -1 -8 258.75 8.20 0 -1 -8 262.85 7.92 0 1 8 250.28 10.89 0 -1 -8 262.54 8.53 0 1 9 7.69 2.60 0 -1 -9 7.79 1.95 0 -1 -9 8.33 1.80 0 1 9 6.11 2.36 0 -1 -9 7.65 2.27 0 -1 -9 8.52 1.97 0 -1 -9 6.78 1.59 0 -1 -10 13.15 2.19 0 1 10 10.82 2.88 0 -1 -10 11.02 2.23 0 1 10 10.71 3.23 0 -1 -10 9.02 2.53 0 -1 -10 17.56 2.50 0 -1 -10 14.40 2.50 0 -1 -11 1209.94 26.09 0 -1 -11 1208.84 27.00 0 -1 -11 1182.03 26.27 0 -1 -11 1185.78 25.62 0 1 11 1258.47 33.77 0 -1 -12 2394.72 46.29 0 -1 -12 2513.90 45.86 0 -1 -13 111.35 6.67 0 1 13 106.12 6.74 0 -1 -14 12.07 2.69 0 -1 -14 14.84 2.64 0 1 14 17.54 3.06 0 1 15 210.10 8.49 0 -1 -15 219.31 8.59 0 -1 -15 220.78 8.50 0 -1 -16 269.00 8.58 0 -1 -16 287.25 8.71 0 -2 17 67.20 4.45 0 2 -17 63.30 4.00 0 2 -16 416.58 11.49 0 -2 16 378.44 12.81 0 2 -15 279.32 9.56 0 2 -15 255.40 10.23 0 2 -14 277.82 11.10 0 -2 14 278.43 11.05 0 -2 14 283.25 11.33 0 2 -14 284.90 9.98 0 2 -13 98.21 6.47 0 -2 13 86.67 6.24 0 2 -13 101.83 5.68 0 2 -13 92.02 8.76 0 -2 13 88.10 6.22 0 -2 13 78.07 7.82 0 2 -12 358.86 11.12 0 -2 12 365.17 12.72 0 2 -12 339.26 12.42 0 -2 12 331.59 15.47 0 -2 12 334.04 12.38 0 2 -12 327.76 15.98 0 2 -11 138.66 6.28 0 2 -11 128.15 7.14 0 -2 11 146.47 7.47 0 -2 11 128.78 9.25 0 -2 11 120.70 9.02 0 -2 11 130.58 7.24 0 -2 10 2100.01 40.09 0 -2 10 2110.44 44.05 0 2 -10 2017.75 40.26 0 2 -10 2029.20 37.42 0 -2 10 2117.41 37.54 0 -2 10 2048.98 45.39 0 -2 10 2126.29 40.45 0 2 -10 2004.22 42.32 0 2 -9 4560.30 75.63 0 -2 9 4311.38 80.32 0 -2 9 4442.39 74.91 0 -2 9 4418.36 75.07 0 2 -9 4424.08 80.27 0 -2 9 4475.29 72.32 0 -2 9 4623.92 78.85 0 2 -9 4373.55 72.47 0 2 -9 4266.37 76.95 0 2 -8 105.82 6.10 0 2 -8 110.88 6.98 0 -2 8 119.92 6.83 0 -2 8 106.95 6.85 0 2 -8 110.61 5.54 0 -2 8 115.27 4.93 0 -2 8 109.92 7.12 0 2 -7 17.78 2.23 0 -2 7 14.58 2.83 0 -2 7 7.05 2.02 0 2 -7 13.58 2.29 0 -2 7 10.81 1.99 0 2 -7 17.18 2.77 0 -2 7 7.73 2.15 0 2 -6 10.02 2.05 0 -2 6 10.10 2.20 0 -2 6 8.30 2.11 0 -2 6 7.64 1.55 0 -2 6 6.66 2.09 0 2 -6 9.04 1.76 0 -2 5 571.75 14.43 0 -2 5 532.40 14.26 0 2 -5 515.27 12.12 0 2 -5 528.63 12.70 0 2 -5 531.05 13.47 0 -2 5 558.42 13.29 0 2 -4 1162.51 23.12 0 -2 4 1232.74 23.08 0 -2 4 1248.30 22.51 0 2 -4 1184.07 22.15 0 -2 4 1283.69 24.95 0 2 -4 1227.50 22.80 0 2 -3 6193.82 98.70 0 2 -3 6413.35 98.22 0 -2 3 6355.01 97.11 0 -2 2 3821.00 59.10 0 2 -2 3742.28 59.90 0 2 -2 3869.44 58.80 0 -2 2 3883.25 60.43 0 -2 2 3832.06 61.58 0 -2 1 2.36 0.84 0 2 -1 2.11 0.62 0 2 -1 2.63 0.63 0 2 -1 1.74 1.02 0 2 -1 2.66 0.83 0 -2 1 1.91 1.04 0 -2 0 2129.19 34.27 0 -2 0 1950.90 32.69 0 -2 0 2062.97 33.06 0 2 0 2037.78 32.67 0 2 0 1874.66 30.04 0 -2 -1 7163.86 110.43 0 2 1 7066.75 110.55 0 -2 -1 7313.50 111.20 0 -2 -2 117.50 4.37 0 -2 -2 114.23 4.54 0 -2 -2 114.29 4.52 0 2 2 100.69 4.57 0 -2 -3 1959.35 34.56 0 -2 -3 2040.62 34.03 0 2 3 1919.43 35.66 0 -2 -3 1920.14 35.37 0 -2 -4 453.20 11.57 0 2 4 426.15 12.36 0 -2 -4 441.01 11.96 0 -2 -5 18.64 2.22 0 -2 -5 25.04 2.92 0 -2 -5 20.75 2.64 0 2 5 18.95 2.78 0 2 6 495.05 14.93 0 -2 -6 487.71 13.79 0 2 6 457.19 14.69 0 -2 -7 6587.48 101.17 0 -2 -7 6041.56 102.18 0 2 7 6521.03 108.08 0 2 7 6000.38 106.96 0 -2 -7 6430.04 105.53 0 2 8 881.59 24.82 0 -2 -8 854.95 20.00 0 2 8 852.64 24.17 0 -2 -8 873.66 22.86 0 -2 -8 916.07 19.41 0 2 9 103.48 7.61 0 -2 -9 102.73 5.46 0 2 9 95.45 7.84 0 -2 -9 88.78 5.59 0 -2 -10 56.69 4.68 0 2 10 63.24 6.34 0 2 10 62.52 6.94 0 -2 -11 753.48 20.12 0 2 11 797.07 24.71 0 -2 -12 24.75 3.36 0 -2 -12 20.78 3.41 0 -2 -13 630.87 17.48 0 -2 -13 637.21 17.41 0 -2 -14 878.90 20.57 0 -2 -14 875.81 20.66 0 -2 -14 856.44 20.43 0 -2 -14 880.89 20.69 0 -2 -15 37.14 3.35 0 -2 -15 35.82 3.15 0 -2 -15 31.99 3.15 0 -2 -15 31.44 3.10 0 -2 -16 63.66 3.48 0 -2 -16 68.76 3.58 0 -2 -16 71.86 3.67 0 -3 17 319.22 9.87 0 -3 17 302.65 10.00 0 -3 17 313.95 9.69 0 3 -16 17.04 2.36 0 -3 16 14.24 2.82 0 -3 16 15.53 2.86 0 -3 16 15.19 2.72 0 -3 15 428.36 14.23 0 3 -15 444.39 14.25 0 3 -15 460.50 12.81 0 -3 15 452.35 14.73 0 -3 14 2386.51 47.82 0 3 -14 2491.93 44.99 0 3 -14 2451.24 47.68 0 -3 14 2404.59 48.22 0 -3 13 352.22 13.26 0 3 -13 348.77 10.79 0 3 -13 380.55 11.74 0 3 -13 386.74 13.42 0 -3 13 379.72 13.88 0 -3 12 1620.49 38.15 0 -3 12 1554.14 34.61 0 3 -12 1607.54 40.41 0 -3 12 1511.33 40.56 0 3 -12 1598.48 31.55 0 3 -12 1646.65 34.01 0 -3 12 1584.47 34.47 0 3 -11 144.99 8.71 0 -3 11 151.61 10.46 0 -3 11 153.42 6.50 0 3 -11 138.97 9.42 0 -3 11 144.24 8.95 0 3 -11 155.38 7.53 0 -3 11 137.70 7.57 0 3 -11 138.79 6.38 0 -3 11 134.15 7.61 0 -3 10 668.55 17.95 0 -3 10 706.94 16.91 0 -3 10 657.54 22.31 0 3 -10 662.70 19.56 0 -3 10 657.68 15.39 0 3 -10 652.47 15.72 0 -3 10 677.16 18.20 0 3 -10 667.85 22.19 0 -3 10 631.72 19.66 0 3 -10 684.43 17.11 0 -3 9 187.50 7.33 0 3 -9 183.25 10.27 0 -3 9 178.93 6.45 0 -3 9 180.34 10.22 0 -3 9 185.61 8.06 0 3 -9 179.70 6.72 0 -3 9 189.21 8.19 0 3 -9 182.74 7.21 0 -3 9 176.31 8.99 0 -3 9 176.50 10.24 0 3 -9 175.95 8.68 0 3 -8 3602.65 60.07 0 3 -8 3772.98 67.86 0 -3 8 3669.15 62.05 0 -3 8 3645.28 67.42 0 3 -8 3583.39 59.53 0 -3 8 3462.52 64.03 0 -3 8 3602.15 67.36 0 3 -8 3543.57 59.35 0 -3 8 3661.98 61.90 0 3 -8 3559.36 59.55 0 -3 8 3504.17 58.69 0 -3 8 3587.46 60.46 0 3 -8 3571.60 63.92 0 -3 7 3770.74 61.13 0 3 -7 3954.23 68.27 0 3 -7 3684.22 65.32 0 -3 7 3875.33 69.19 0 -3 7 3840.05 66.08 0 3 -7 3737.82 62.12 0 3 -7 3720.04 62.22 0 -3 7 3871.73 69.30 0 -3 6 829.71 19.86 0 3 -6 918.82 20.82 0 3 -6 830.21 17.41 0 3 -6 862.78 18.78 0 -3 6 918.73 22.13 0 -3 6 901.23 22.48 0 -3 6 874.66 16.48 0 3 -6 847.25 19.41 0 3 -6 832.79 17.54 0 -3 5 87.77 3.43 0 -3 5 91.61 5.91 0 3 -5 89.05 4.73 0 -3 5 85.70 4.74 0 -3 5 88.95 4.82 0 3 -5 84.23 4.41 0 3 -5 85.74 4.61 0 -3 4 5692.15 97.37 0 3 -4 6311.93 96.76 0 -3 4 5996.76 97.07 0 3 -4 6077.65 95.52 0 3 -4 5962.73 95.80 0 3 -3 969.46 19.31 0 -3 3 967.21 20.52 0 3 -3 927.42 18.74 0 3 -3 922.19 17.94 0 3 -2 2337.65 40.60 0 -3 2 2359.72 42.06 0 3 -2 2274.30 40.21 0 -3 2 2394.36 39.50 0 3 -1 1024.23 20.92 0 3 -1 1033.34 19.69 0 -3 0 8.12 1.85 0 -3 0 10.14 2.07 0 3 0 8.04 1.77 0 3 0 10.57 1.68 0 3 1 485.64 12.22 0 -3 -1 468.25 11.74 0 -3 -1 450.88 12.12 0 -3 -1 452.18 11.39 0 3 1 467.89 11.60 0 -3 -2 6167.73 100.03 0 3 2 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485.23 14.58 0 7 -9 528.05 15.56 0 7 -9 498.25 14.69 0 7 -8 11.27 3.36 0 -7 8 14.63 2.54 0 7 -8 15.50 2.54 0 7 -8 13.46 2.86 0 -7 8 15.78 3.25 0 -7 8 11.58 2.74 0 7 -8 13.76 2.43 0 -7 8 7.44 3.57 0 7 -7 4.81 1.79 0 -7 7 9.56 2.72 0 -7 7 5.18 3.07 0 7 -7 5.39 2.28 0 7 -7 4.63 2.62 0 7 -7 3.93 1.64 0 -7 7 11.08 2.78 0 -7 7 9.11 2.17 0 -7 7 6.31 2.18 0 7 -6 1931.64 40.02 0 -7 6 2006.88 39.59 0 -7 6 2021.94 38.98 0 -7 6 1886.94 45.26 0 7 -6 2026.12 38.20 0 -7 6 2027.57 40.01 0 -7 6 1999.44 38.87 0 7 -6 2042.59 38.33 0 7 -6 1932.54 45.62 0 -7 6 2052.83 39.47 0 -7 6 1971.00 45.85 0 -7 5 222.31 9.19 0 -7 5 226.87 9.32 0 -7 5 231.95 9.05 0 -7 5 236.32 9.62 0 7 -5 217.37 11.98 0 -7 5 223.99 12.28 0 -7 5 253.01 9.30 0 -7 5 234.60 9.01 0 -7 4 2298.44 44.24 0 7 -4 2285.97 50.39 0 -7 4 2230.36 43.33 0 -7 4 2360.46 43.45 0 -7 4 2262.89 43.78 0 -7 4 2187.75 50.16 0 7 -3 903.79 26.11 0 -7 3 925.73 21.05 0 -7 3 921.49 21.21 0 -7 3 876.72 20.55 0 -7 3 882.03 20.63 0 7 -3 921.22 25.95 0 -7 3 944.69 21.53 0 -7 3 941.98 21.02 0 -7 3 949.77 20.97 0 -7 3 874.99 21.23 0 -7 3 891.03 21.16 0 -7 3 868.44 26.36 0 -7 2 0.99 1.69 0 -7 2 0.67 1.74 0 -7 2 -0.31 2.17 0 -7 2 -0.46 2.16 0 -7 2 0.32 1.64 0 -7 2 0.84 1.75 0 -7 2 0.82 1.63 0 7 -2 4.99 2.49 0 -7 2 -0.17 1.76 0 -7 2 1.36 2.13 0 -7 2 1.12 1.78 0 7 -2 1.59 1.86 0 -7 1 250.22 9.30 0 7 -1 236.76 12.06 0 -7 1 244.39 12.68 0 7 -1 264.48 12.62 0 -7 1 239.54 9.04 0 -7 1 250.92 9.42 0 -7 1 244.16 9.31 0 -7 1 230.46 9.38 0 -7 1 251.95 9.12 0 -7 1 265.45 9.29 0 -7 1 239.54 9.23 0 -7 1 247.75 9.12 0 7 0 1954.59 43.55 0 -7 0 1900.45 36.91 0 -7 0 1912.05 36.50 0 -7 0 1900.27 36.79 0 -7 0 1965.03 36.57 0 -7 0 1843.70 43.29 0 -7 0 1964.04 36.52 0 -7 0 1825.86 37.27 0 -7 0 1821.94 36.61 0 -7 0 1964.13 37.39 0 -7 0 1913.46 36.77 0 7 0 1867.92 42.73 0 -7 -1 669.22 17.48 0 7 1 672.96 22.17 0 -7 -1 684.49 17.55 0 -7 -1 683.46 17.18 0 -7 -1 674.30 17.42 0 -7 -1 700.05 17.22 0 -7 -1 706.48 17.30 0 -7 -1 721.12 18.07 0 -7 -2 215.26 8.74 0 -7 -2 211.81 8.66 0 -7 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3.54 1.61 0 -8 12 44.68 3.90 0 8 -12 50.95 3.97 0 8 -12 46.95 3.98 0 -8 12 47.36 4.24 0 8 -12 44.52 3.83 0 8 -11 169.90 7.72 0 8 -11 175.57 7.94 0 8 -11 183.95 7.95 0 -8 11 173.74 8.35 0 -8 11 163.24 7.67 0 -8 10 142.94 7.10 0 -8 10 134.58 7.16 0 -8 10 144.34 6.99 0 8 -10 149.00 7.20 0 8 -10 143.49 7.59 0 -8 10 153.58 8.01 0 8 -10 142.89 7.09 0 -8 9 460.93 13.80 0 8 -9 443.58 14.55 0 8 -9 461.39 13.86 0 8 -9 458.46 13.88 0 -8 9 449.91 14.89 0 8 -8 1460.24 31.15 0 8 -8 1459.58 31.25 0 -8 8 1545.53 31.94 0 -8 8 1537.73 33.39 0 8 -8 1434.99 32.67 0 -8 7 5.85 2.16 0 -8 7 2.71 1.98 0 8 -7 4.22 1.73 0 -8 7 4.01 1.88 0 8 -7 3.16 2.21 0 8 -7 2.68 1.70 0 -8 7 3.72 2.29 0 -8 7 8.52 3.14 0 -8 6 29.52 4.39 0 -8 6 20.69 3.45 0 -8 6 19.18 3.15 0 -8 6 19.46 3.09 0 8 -6 25.65 3.62 0 8 -6 14.98 3.85 0 -8 6 23.48 3.22 0 -8 6 20.93 4.25 0 -8 5 262.53 10.40 0 -8 5 277.68 10.95 0 -8 5 256.38 10.07 0 -8 5 236.25 13.40 0 8 -5 279.27 14.14 0 -8 5 262.14 10.53 0 -8 5 265.59 10.11 0 -8 5 278.20 10.75 0 -8 4 2057.90 40.97 0 -8 4 2005.31 47.71 0 8 -4 1975.87 46.98 0 -8 4 2155.23 40.90 0 -8 4 2060.73 40.36 0 -8 4 2124.20 41.30 0 -8 3 151.55 7.61 0 -8 3 150.42 7.80 0 -8 3 162.06 7.75 0 -8 3 152.99 10.54 0 -8 3 158.89 7.57 0 -8 3 159.19 7.79 0 -8 3 162.37 7.80 0 8 -3 144.54 10.02 0 -8 2 470.64 14.12 0 -8 2 472.95 14.19 0 -8 2 428.65 18.26 0 -8 2 494.86 14.45 0 -8 2 453.02 13.80 0 -8 2 448.95 13.88 0 8 -2 417.41 17.39 0 -8 2 458.54 14.58 0 -8 1 31.77 3.84 0 8 -1 43.35 5.62 0 -8 1 38.67 3.92 0 -8 1 31.61 3.60 0 8 -1 31.97 4.85 0 -8 1 31.64 3.93 0 -8 1 33.89 3.82 0 -8 1 36.19 5.47 0 -8 1 37.79 3.95 0 -8 1 39.10 4.06 0 -8 1 40.61 4.08 0 -8 1 35.59 4.08 0 -8 0 36.50 3.80 0 -8 0 38.29 3.99 0 -8 0 47.15 4.28 0 -8 0 42.28 4.04 0 -8 0 38.07 4.07 0 -8 0 35.99 4.05 0 -8 0 34.82 3.86 0 -8 0 39.78 4.09 0 -8 0 35.41 4.02 0 -8 -1 598.99 16.46 0 -8 -1 637.46 17.17 0 -8 -1 594.22 15.92 0 -8 -1 606.56 16.62 0 -8 -1 587.34 15.83 0 -8 -1 587.06 15.96 0 -8 -2 2131.68 40.42 0 -8 -2 2093.53 40.94 0 -8 -2 2074.71 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5 0.95 1.68 -2 5 -5 -0.33 1.64 -2 5 -5 -0.31 2.18 2 -5 6 207.59 11.49 -2 5 -6 230.95 8.80 2 -5 6 220.62 9.45 -2 5 -6 231.53 9.62 -2 5 -6 233.71 8.91 -2 5 -6 238.82 9.78 2 -5 6 238.36 9.01 -2 5 -6 210.42 12.20 -2 5 -7 226.63 9.60 2 -5 7 217.56 11.92 2 -5 7 241.09 10.05 -2 5 -7 226.48 8.94 -2 5 -7 239.72 9.85 -2 5 -7 250.92 9.21 -2 5 -7 213.57 12.37 -2 5 -8 2136.25 42.20 2 -5 8 2214.83 43.28 -2 5 -8 2129.57 41.51 -2 5 -8 2161.91 41.19 -2 5 -8 2154.55 42.30 -2 5 -8 2224.30 41.04 -2 5 -8 2075.29 49.67 -2 5 -9 1017.75 24.32 2 -5 9 1114.09 25.78 -2 5 -9 1067.24 24.38 -2 5 -9 1082.95 24.05 2 -5 9 1023.46 23.03 -2 5 -9 1037.95 24.44 -2 5 -9 955.33 30.44 -2 5 -10 22.53 3.11 2 -5 10 22.29 3.57 2 -5 10 23.39 3.72 -2 5 -10 21.34 3.12 -2 5 -10 24.51 3.20 -2 5 -10 33.40 3.69 2 -5 10 21.39 3.61 2 -5 10 21.15 2.84 2 -5 11 2.45 2.06 2 -5 11 2.18 2.17 2 -5 11 2.51 1.93 -2 5 -11 2.38 1.80 -2 5 -11 1.21 1.76 2 -5 11 3.83 1.69 2 -5 12 660.87 19.16 2 -5 12 659.03 17.66 -2 5 -12 687.60 17.37 2 -5 12 647.55 19.13 -2 5 -12 672.01 16.97 2 -5 12 691.21 16.82 2 -5 13 356.74 12.85 2 -5 13 365.31 12.85 -2 5 -13 372.25 11.32 2 -5 13 400.38 11.22 -2 5 -14 254.47 8.26 2 -5 14 249.98 9.62 2 -5 14 256.07 9.60 -2 5 -14 278.62 8.69 2 -5 14 293.61 8.72 -2 5 -14 267.38 8.79 2 -5 15 81.06 4.65 2 -5 15 85.60 4.69 -2 5 -15 92.09 4.13 -2 5 -15 88.14 4.04 -2 5 -15 86.44 4.21 -2 4 13 887.41 18.72 2 -4 -12 447.70 12.05 -2 4 12 467.75 12.97 2 -4 -12 488.64 13.08 2 -4 -11 6.63 1.88 -2 4 11 3.74 2.05 2 -4 -11 7.25 1.84 2 -4 -11 10.13 2.32 2 -4 -10 5.89 2.23 2 -4 -10 5.60 1.95 -2 4 10 6.91 2.33 2 -4 -9 282.62 10.41 -2 4 9 287.65 11.09 -2 4 9 284.81 10.54 2 -4 -9 277.61 10.65 2 -4 -8 16.58 2.80 2 -4 -8 15.82 3.74 -2 4 8 16.39 2.99 2 -4 -8 15.93 2.76 -2 4 8 20.09 3.18 2 -4 -8 20.18 3.08 2 -4 -7 780.27 19.49 2 -4 -7 767.96 24.19 -2 4 7 771.35 20.09 -2 4 7 759.06 19.71 2 -4 -7 798.01 19.52 -2 4 6 667.36 23.61 2 -4 -6 652.46 21.47 -2 4 6 683.79 18.32 -2 4 6 691.66 18.31 2 -4 -6 689.49 17.29 2 -4 -6 658.36 17.28 -2 4 5 0.40 2.30 2 -4 -5 1.43 2.42 2 -4 -5 2.70 1.56 2 -4 -5 2.26 2.14 2 -4 -5 -0.30 1.65 -2 4 5 3.31 2.01 -2 4 5 3.69 2.09 -2 4 4 191.72 11.73 2 -4 -4 199.40 11.15 2 -4 -4 239.07 8.52 2 -4 -4 210.09 10.50 2 -4 -4 198.02 10.25 -2 4 4 223.87 8.95 -2 4 4 207.69 9.27 -2 4 3 1121.42 31.20 2 -4 -3 1241.43 30.10 2 -4 -3 1223.78 24.62 -2 4 3 1228.08 25.78 -2 4 3 1079.53 25.41 2 -4 -3 1162.20 28.90 -2 4 2 1725.96 40.08 2 -4 -2 1741.13 38.23 -2 4 2 1792.32 33.12 2 -4 -2 1686.69 37.90 2 -4 -2 1791.64 33.33 -2 4 2 1817.26 38.97 -2 4 2 1851.52 34.81 -2 4 2 1813.47 38.93 -2 4 2 1664.58 34.07 2 -4 -2 1738.11 37.88 -2 4 1 2.30 2.06 -2 4 1 1.13 1.80 2 -4 -1 2.14 1.84 2 -4 -1 4.91 2.13 2 -4 -1 3.04 1.45 -2 4 1 1.25 1.73 -2 4 1 1.53 1.90 -2 4 1 1.50 1.41 -2 4 1 2.01 1.71 2 -4 -1 4.59 2.02 2 -4 0 263.38 10.98 -2 4 0 265.93 8.55 2 -4 0 250.84 10.66 2 -4 0 266.73 8.49 -2 4 0 282.02 9.68 -2 4 0 261.29 11.42 -2 4 0 263.43 11.47 -2 4 0 247.03 8.68 2 -4 0 260.18 8.63 2 -4 0 241.80 10.72 -2 4 0 253.90 11.66 2 -4 1 870.52 23.68 2 -4 1 952.90 23.89 -2 4 -1 940.11 19.97 2 -4 1 923.56 23.65 -2 4 -1 988.24 21.59 2 -4 1 975.17 20.51 -2 4 -1 947.60 20.32 -2 4 -1 943.85 24.54 -2 4 -1 916.98 24.25 -2 4 -1 941.78 20.40 -2 4 -1 941.38 20.25 2 -4 2 10.93 2.07 2 -4 2 8.79 2.38 2 -4 2 7.94 2.66 -2 4 -2 11.23 2.69 -2 4 -2 10.53 2.07 -2 4 -2 10.46 2.77 -2 4 -2 10.38 1.89 -2 4 -2 10.56 2.00 -2 4 -2 10.90 2.14 -2 4 -2 10.68 2.00 -2 4 -2 10.23 2.59 2 -4 3 1728.73 37.31 -2 4 -3 1786.98 32.95 2 -4 3 1752.42 38.15 -2 4 -3 1799.71 34.08 -2 4 -3 1762.46 33.43 -2 4 -3 1819.02 34.19 -2 4 -3 1781.20 38.06 -2 4 -3 1764.18 38.00 -2 4 -3 1805.14 33.07 2 -4 3 1809.86 33.84 -2 4 -3 1815.91 38.03 -2 4 -4 2849.66 49.79 2 -4 4 2830.23 56.11 -2 4 -4 2900.14 51.38 -2 4 -4 2859.89 51.33 -2 4 -4 2941.35 55.53 -2 4 -4 2929.88 50.66 -2 4 -4 2926.07 55.50 -2 4 -4 2935.08 50.23 2 -4 4 2936.69 50.90 -2 4 -4 2727.91 57.47 -2 4 -4 2983.03 56.16 -2 4 -5 86.87 5.13 -2 4 -5 92.47 5.08 -2 4 -5 91.55 5.31 -2 4 -5 87.38 4.87 2 -4 5 89.00 5.10 -2 4 -5 78.55 6.86 2 -4 5 84.63 6.90 2 -4 6 16.08 4.11 -2 4 -6 9.16 2.09 2 -4 6 12.43 2.60 -2 4 -6 12.11 2.29 -2 4 -6 12.47 2.32 -2 4 -6 11.28 2.19 -2 4 -6 13.20 2.36 -2 4 -6 16.09 3.66 -2 4 -7 1424.86 28.60 -2 4 -7 1381.02 29.10 2 -4 7 1406.51 30.63 -2 4 -7 1435.52 28.98 2 -4 7 1418.71 34.69 -2 4 -7 1394.36 28.45 -2 4 -7 1410.51 29.24 -2 4 -7 1366.22 36.17 2 -4 8 1393.86 35.04 -2 4 -8 1446.90 29.65 2 -4 8 1435.94 31.37 -2 4 -8 1402.37 29.31 -2 4 -8 1403.97 29.02 -2 4 -8 1428.52 29.59 -2 4 -8 1406.43 28.91 -2 4 -8 1385.69 37.34 -2 4 -9 280.03 10.06 2 -4 9 281.58 11.16 -2 4 -9 277.55 10.21 -2 4 -9 274.42 14.24 -2 4 -9 273.75 9.92 -2 4 -9 265.97 9.89 2 -4 9 271.13 9.50 -2 4 -9 296.19 15.35 2 -4 10 507.81 15.52 -2 4 -10 504.65 14.82 -2 4 -10 506.01 14.53 2 -4 10 543.32 14.59 2 -4 11 2.01 2.15 -2 4 -11 2.55 1.74 2 -4 11 1.27 2.18 -2 4 -11 2.25 1.94 2 -4 11 -1.63 2.78 2 -4 12 52.60 5.19 2 -4 12 55.20 5.22 -2 4 -12 54.44 4.34 -2 4 -12 62.91 4.54 2 -4 12 48.93 4.22 2 -4 13 994.37 24.61 2 -4 13 994.78 24.43 -2 4 -13 1022.69 22.82 -2 4 -13 1063.78 22.65 2 -4 13 1038.64 22.22 -2 4 -14 1047.59 21.74 2 -4 14 1030.25 23.71 2 -4 14 1015.80 23.43 -2 4 -14 1049.33 22.14 -2 4 -14 1039.44 21.85 -2 4 -15 158.59 5.73 2 -4 15 141.94 6.23 2 -4 15 150.02 6.27 -2 4 -15 150.60 5.73 -2 4 -15 164.01 5.80 -2 3 14 84.80 4.57 2 -3 -14 97.99 4.66 2 -3 -13 166.14 6.73 -2 3 13 187.43 7.71 2 -3 -13 180.87 7.35 2 -3 -12 648.78 16.43 -2 3 12 678.19 17.78 2 -3 -12 662.71 17.21 2 -3 -11 716.76 18.07 -2 3 11 699.30 19.08 2 -3 -11 708.42 18.44 2 -3 -10 38.82 3.86 -2 3 10 39.54 4.29 2 -3 -10 39.58 3.90 2 -3 -9 69.13 5.06 2 -3 -9 58.28 6.42 -2 3 9 73.93 5.68 2 -3 -9 72.73 5.13 2 -3 -8 2287.35 42.96 2 -3 -8 2143.86 48.83 -2 3 8 2271.04 44.33 2 -3 -8 2289.46 42.62 2 -3 -7 1985.10 37.76 2 -3 -7 1862.10 43.01 -2 3 7 1946.58 39.16 2 -3 -7 1989.48 37.24 2 -3 -6 41.26 5.43 2 -3 -6 51.66 3.98 -2 3 6 50.01 4.40 2 -3 -6 45.96 3.58 2 -3 -6 41.55 4.74 -2 3 5 719.86 22.10 2 -3 -5 699.25 21.80 2 -3 -5 725.64 17.04 -2 3 5 727.92 18.42 -2 3 5 675.79 17.58 2 -3 -5 726.18 20.63 -2 3 4 293.24 12.67 2 -3 -4 315.25 12.75 2 -3 -4 321.06 9.79 -2 3 4 305.66 10.60 -2 3 4 322.44 10.27 2 -3 -4 295.73 12.07 2 -3 -3 9.99 2.66 2 -3 -3 7.59 1.70 2 -3 -3 9.15 2.35 -2 3 3 5.28 2.20 -2 3 3 3.16 1.90 -2 3 3 7.47 2.34 -2 3 3 4.13 1.41 -2 3 3 4.00 1.84 -2 3 3 4.43 1.75 -2 3 2 5590.03 98.35 -2 3 2 5846.60 92.40 2 -3 -2 5686.52 96.76 2 -3 -2 5904.60 92.67 -2 3 2 5720.34 94.69 -2 3 2 5642.26 97.77 2 -3 -2 5873.94 98.16 -2 3 2 5739.21 97.99 2 -3 -2 5817.26 97.67 -2 3 2 5626.42 92.88 2 -3 -1 5035.62 85.90 -2 3 1 5001.37 80.66 2 -3 -1 4997.95 84.78 2 -3 -1 4981.59 85.46 -2 3 1 4867.14 82.63 -2 3 1 5074.93 86.37 -2 3 1 4991.09 81.18 -2 3 1 5094.27 86.34 -2 3 1 4925.18 86.65 -2 3 0 3.33 1.84 2 -3 0 6.78 2.29 2 -3 0 6.59 2.08 -2 3 0 2.75 1.89 -2 3 0 2.34 1.32 -2 3 0 2.48 1.66 -2 3 0 2.53 1.98 -2 3 0 2.18 1.29 -2 3 0 1.89 1.26 -2 3 0 2.22 1.41 2 -3 0 6.77 2.07 2 -3 1 31.90 3.85 -2 3 -1 28.26 2.57 2 -3 1 28.74 3.51 -2 3 -1 31.88 2.76 -2 3 -1 29.26 3.09 -2 3 -1 30.75 2.73 -2 3 -1 26.17 3.43 -2 3 -1 27.70 2.70 -2 3 -1 31.47 3.75 2 -3 1 27.83 3.34 2 -3 2 621.76 17.76 -2 3 -2 599.31 13.95 2 -3 2 606.70 17.41 -2 3 -2 640.38 14.73 -2 3 -2 585.93 14.51 2 -3 2 635.44 17.11 -2 3 -2 640.71 14.68 -2 3 -2 609.55 17.48 -2 3 -2 602.92 14.25 -2 3 -2 611.81 17.48 2 -3 2 666.07 14.85 2 -3 3 1884.48 38.72 2 -3 3 1866.06 38.54 -2 3 -3 1839.03 33.39 -2 3 -3 1911.22 34.46 -2 3 -3 1821.73 34.37 -2 3 -3 1819.89 40.63 -2 3 -3 1823.10 33.52 -2 3 -3 1883.73 34.42 -2 3 -3 1839.23 37.84 -2 3 -3 1866.74 33.93 -2 3 -3 1852.13 37.92 2 -3 3 1939.93 34.46 -2 3 -3 1935.42 37.98 -2 3 -4 602.98 13.72 2 -3 4 550.11 17.14 2 -3 4 588.42 17.78 -2 3 -4 574.44 13.37 -2 3 -4 560.69 14.28 -2 3 -4 556.79 13.80 -2 3 -4 597.53 14.40 -2 3 -4 590.99 14.39 -2 3 -4 560.48 16.55 -2 3 -4 583.70 16.79 -2 3 -4 539.33 18.38 2 -3 5 2219.55 45.18 2 -3 5 2283.42 45.99 -2 3 -5 2215.89 39.86 -2 3 -5 2156.19 39.56 -2 3 -5 2254.28 39.62 -2 3 -5 2229.03 40.35 -2 3 -5 2240.07 40.36 -2 3 -5 2169.05 47.49 2 -3 6 67.48 5.99 -2 3 -6 69.09 4.36 -2 3 -6 61.48 4.11 -2 3 -6 70.67 4.40 -2 3 -6 57.75 3.98 -2 3 -6 68.30 4.35 -2 3 -6 61.13 6.18 -2 3 -7 0.89 1.21 -2 3 -7 1.92 1.37 2 -3 7 1.55 1.92 -2 3 -7 0.90 1.45 -2 3 -7 2.20 2.39 -2 3 -7 1.34 1.37 -2 3 -7 1.16 1.49 -2 3 -7 2.69 1.63 2 -3 8 1136.89 30.17 -2 3 -8 1074.73 23.15 2 -3 8 1070.06 25.13 -2 3 -8 1087.57 23.90 -2 3 -8 1099.83 23.66 -2 3 -8 1111.92 30.63 -2 3 -8 1101.21 23.70 -2 3 -8 1105.27 23.60 -2 3 -8 1126.73 32.39 2 -3 9 1694.82 40.54 -2 3 -9 1645.46 32.53 -2 3 -9 1647.31 33.53 -2 3 -9 1674.04 40.97 -2 3 -9 1692.81 33.20 2 -3 9 1740.19 32.90 -2 3 -9 1642.14 43.56 -2 3 -10 602.98 16.39 -2 3 -10 592.46 15.47 -2 3 -10 612.88 16.11 -2 3 -10 577.74 23.73 2 -3 10 616.33 15.98 2 -3 11 76.97 6.09 2 -3 11 73.20 5.90 -2 3 -11 87.40 5.51 -2 3 -11 82.60 5.33 2 -3 11 81.57 5.41 2 -3 12 5.04 2.38 2 -3 12 8.54 2.70 -2 3 -12 7.33 2.26 -2 3 -12 7.56 2.17 2 -3 12 1.29 2.69 -2 3 -13 137.83 6.35 2 -3 13 140.99 7.41 -2 3 -13 152.34 6.97 2 -3 13 136.31 7.41 2 -3 13 148.11 6.78 -2 3 -13 144.66 6.67 2 -3 14 140.24 6.73 2 -3 14 134.06 6.51 -2 3 -14 155.52 6.48 -2 3 -14 153.30 6.31 -2 3 -14 143.35 6.05 2 -3 14 150.52 6.44 -2 3 -15 689.04 15.19 -2 3 -15 703.16 15.28 -2 3 -15 719.86 15.27 -2 2 15 75.04 4.15 2 -2 -15 75.93 3.91 2 -2 -14 13.29 1.99 -2 2 14 10.38 2.30 2 -2 -14 12.66 2.17 -2 2 14 11.55 2.21 2 -2 -13 483.31 13.40 -2 2 13 491.76 14.56 2 -2 -13 489.10 13.74 2 -2 -12 638.29 16.51 -2 2 12 651.94 18.08 2 -2 -12 605.20 16.52 2 -2 -11 66.17 4.85 -2 2 11 67.19 5.60 2 -2 -11 67.81 5.00 2 -2 -10 531.39 14.92 2 -2 -10 508.40 14.59 -2 2 10 494.67 15.94 2 -2 -9 107.97 6.04 -2 2 9 113.27 6.96 2 -2 -9 113.70 6.11 2 -2 -9 106.61 6.64 2 -2 -8 80.17 5.76 2 -2 -8 73.90 4.83 -2 2 8 76.80 5.60 2 -2 -8 80.65 4.93 2 -2 -7 385.09 15.64 2 -2 -7 387.57 11.43 2 -2 -7 371.71 14.11 -2 2 7 396.94 13.03 2 -2 -7 388.62 11.17 2 -2 -7 381.16 12.35 2 -2 -6 2428.98 51.77 2 -2 -6 2619.16 45.49 -2 2 6 2475.54 47.67 2 -2 -6 2622.67 44.88 2 -2 -6 2574.45 46.95 2 -2 -6 2547.18 50.29 2 -2 -5 797.27 21.90 2 -2 -5 783.39 17.39 -2 2 5 780.01 19.33 2 -2 -5 804.80 18.68 2 -2 -5 783.90 21.07 2 -2 -4 10.88 2.67 2 -2 -4 9.80 1.77 -2 2 4 8.80 2.27 2 -2 -4 8.54 2.30 -2 2 3 68.27 5.05 2 -2 -3 65.73 5.07 -2 2 3 66.76 3.58 -2 2 3 65.81 4.53 -2 2 3 66.72 5.01 2 -2 -3 71.08 5.26 -2 2 3 63.95 4.93 2 -2 -2 1736.90 35.23 -2 2 2 1740.58 30.89 -2 2 2 1715.03 35.01 -2 2 2 1718.84 35.04 2 -2 -2 1785.45 35.16 -2 2 2 1681.68 34.88 2 -2 -1 1385.57 29.58 2 -2 -1 1376.14 28.11 -2 2 1 1362.40 25.42 -2 2 1 1399.58 29.63 -2 2 1 1414.63 29.70 2 -2 -1 1378.90 29.10 -2 2 1 1377.70 29.47 2 -2 0 1021.65 23.78 2 -2 0 994.77 22.61 -2 2 0 996.65 19.81 -2 2 0 1054.64 20.48 -2 2 0 1061.16 20.52 -2 2 0 1000.04 23.61 -2 2 0 971.14 23.39 2 -2 0 1029.53 22.97 2 -2 1 1926.76 38.75 2 -2 1 1913.93 37.72 -2 2 -1 1925.54 34.15 -2 2 -1 1974.24 34.82 -2 2 -1 1968.82 34.80 -2 2 -1 1964.97 38.42 -2 2 -1 1975.86 38.44 2 -2 1 1955.83 37.26 2 -2 2 11.93 2.60 2 -2 2 13.11 2.70 -2 2 -2 13.61 1.94 -2 2 -2 13.55 1.77 -2 2 -2 16.35 2.68 -2 2 -2 16.70 2.71 -2 2 -2 11.70 1.79 2 -2 3 261.85 10.65 -2 2 -3 254.77 9.90 2 -2 3 267.42 10.59 -2 2 -3 258.58 7.58 -2 2 -3 246.79 8.23 -2 2 -3 262.27 8.10 -2 2 -3 255.30 8.02 -2 2 -3 251.43 9.81 -2 2 -3 255.53 7.85 -2 2 -3 266.80 11.56 2 -2 4 2593.39 50.23 -2 2 -4 2659.05 45.17 -2 2 -4 2599.90 45.57 -2 2 -4 2646.97 45.18 -2 2 -4 2551.23 44.70 2 -2 4 2641.76 50.58 2 -2 5 3200.95 61.11 2 -2 5 3250.98 61.25 -2 2 -5 3298.86 54.97 -2 2 -5 3290.21 55.21 -2 2 -5 3320.46 55.30 -2 2 -5 3180.43 54.99 -2 2 -5 3054.26 62.90 2 -2 6 13.42 3.09 -2 2 -6 7.58 1.77 -2 2 -6 7.35 1.71 -2 2 -6 6.67 1.72 2 -2 6 4.17 2.59 -2 2 -6 8.62 1.91 -2 2 -6 9.03 2.98 -2 2 -6 5.96 1.52 -2 2 -6 8.24 1.91 -2 2 -6 8.99 1.94 -2 2 -6 8.64 2.85 2 -2 7 227.35 11.42 2 -2 7 233.30 11.73 -2 2 -7 231.62 8.27 -2 2 -7 224.85 8.32 -2 2 -7 252.87 8.56 -2 2 -7 228.98 11.87 -2 2 -7 235.51 8.22 -2 2 -7 220.43 12.50 2 -2 8 23.78 4.86 -2 2 -8 36.07 3.37 -2 2 -8 31.06 3.28 -2 2 -8 36.32 3.47 -2 2 -8 33.43 4.97 2 -2 8 31.95 4.66 -2 2 -8 35.26 3.36 -2 2 -8 28.04 5.00 2 -2 9 19.76 5.46 -2 2 -9 26.23 2.95 -2 2 -9 27.04 3.21 -2 2 -9 31.20 3.38 2 -2 9 37.54 3.79 -2 2 -9 24.75 4.65 -2 2 -9 23.63 3.03 -2 2 -9 25.22 4.99 2 -2 10 1985.39 37.43 2 -2 10 1901.37 45.20 -2 2 -10 1885.62 36.68 -2 2 -10 1843.25 37.62 -2 2 -10 1965.23 37.86 -2 2 -10 1979.25 37.71 -2 2 -10 1928.28 37.22 2 -2 11 885.90 20.66 2 -2 11 843.05 22.00 -2 2 -11 895.63 20.44 2 -2 11 858.86 22.01 -2 2 -11 839.17 20.84 -2 2 -11 862.18 20.72 -2 2 -11 867.14 20.78 -2 2 -12 76.15 4.85 -2 2 -12 78.09 5.30 -2 2 -12 80.23 5.18 -2 2 -12 82.75 5.22 2 -2 12 90.43 5.69 -2 2 -13 35.27 3.49 -2 2 -13 31.91 3.26 2 -2 13 26.62 3.38 -2 2 -13 32.67 3.13 -2 2 -14 488.31 12.56 -2 2 -14 483.76 12.68 -2 2 -14 479.75 12.64 2 -2 14 515.72 13.05 -2 2 -15 575.88 13.09 2 -1 -15 28.24 2.55 -2 1 15 27.01 2.96 2 -1 -15 26.69 2.64 -2 1 15 25.25 2.74 2 -1 -14 294.10 9.51 -2 1 14 312.13 10.81 2 -1 -14 299.21 9.64 -2 1 14 276.08 9.83 2 -1 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7.42 -4 5 -2 187.03 7.10 -4 5 -2 178.20 7.12 4 -5 2 183.89 7.19 -4 5 -3 1440.81 27.73 -4 5 -3 1489.53 28.11 -4 5 -3 1462.97 27.56 -4 5 -3 1440.38 28.03 -4 5 -4 427.04 12.04 4 -5 4 432.97 12.82 -4 5 -5 39.88 3.25 4 -5 5 38.78 3.55 -4 5 -6 0.76 1.16 4 -5 6 0.53 1.41 -4 5 -7 92.04 4.24 4 -5 7 103.03 4.87 4 -4 -7 42.77 2.90 4 -4 -6 351.62 9.85 4 -4 -5 595.46 14.60 -4 4 4 7.09 2.08 4 -4 -4 8.79 2.07 -4 4 3 79.62 4.88 -4 4 3 80.08 4.67 -4 4 3 85.47 5.01 -4 4 3 81.08 4.65 4 -4 -3 75.26 4.84 -4 4 2 394.00 11.66 -4 4 2 358.48 10.97 -4 4 2 378.80 11.42 -4 4 2 382.53 11.09 4 -4 -2 343.57 11.21 -4 4 1 911.24 20.28 -4 4 1 859.09 19.55 -4 4 1 863.90 19.88 -4 4 1 887.82 19.60 -4 4 0 56.08 4.40 -4 4 0 44.73 3.73 -4 4 0 44.03 3.90 -4 4 0 49.99 3.84 4 -4 0 42.92 3.83 -4 4 -1 76.30 4.70 -4 4 -1 74.50 4.86 -4 4 -1 72.35 4.56 4 -4 1 72.81 4.79 -4 4 -2 53.47 3.89 -4 4 -2 54.86 4.07 -4 4 -2 51.06 3.75 -4 4 -3 9.79 2.20 -4 4 -3 5.89 1.62 -4 4 -3 8.03 2.07 -4 4 -3 8.43 1.76 -4 4 -4 213.08 7.92 4 -4 4 204.23 8.74 -4 4 -4 229.74 7.84 -4 4 -5 728.93 16.42 4 -4 5 645.65 17.23 -4 4 -6 39.12 3.11 4 -4 6 37.03 3.60 -4 4 -7 8.32 1.65 -4 4 -8 437.29 10.37 -4 3 8 8.36 1.78 4 -3 -8 6.71 1.56 -4 3 7 399.27 10.86 4 -3 -7 383.46 10.60 -4 3 6 724.08 17.09 4 -3 -6 742.52 17.05 -4 3 5 44.14 4.00 4 -3 -5 45.65 3.82 -4 3 4 120.46 6.46 4 -3 -4 119.03 6.46 4 -3 -4 114.61 6.01 4 -3 -3 2.40 1.75 -4 3 3 5.39 2.27 -4 3 3 4.48 1.57 -4 3 3 3.13 1.78 -4 3 3 3.42 1.55 4 -3 -3 4.06 1.94 -4 3 2 110.93 6.54 -4 3 2 104.55 5.46 -4 3 2 93.33 5.42 -4 3 2 104.60 5.45 4 -3 -2 97.21 5.75 -4 3 1 262.64 10.37 -4 3 1 276.55 9.38 -4 3 1 275.27 9.58 -4 3 1 272.48 9.20 4 -3 -1 259.57 9.67 -4 3 0 959.50 22.69 -4 3 0 905.25 20.57 -4 3 0 912.87 20.86 -4 3 0 920.86 20.38 -4 3 -1 329.72 11.55 -4 3 -1 310.94 10.12 -4 3 -1 335.75 10.71 -4 3 -1 316.76 9.97 -4 3 -2 7.46 1.76 -4 3 -2 9.48 2.22 -4 3 -2 7.02 1.80 -4 3 -3 130.05 6.23 -4 3 -3 150.97 6.27 -4 3 -3 147.36 6.52 -4 3 -4 886.44 19.90 -4 3 -4 923.84 19.76 -4 3 -5 3.14 1.54 4 -3 5 4.79 2.00 -4 3 -5 2.96 1.69 -4 3 -6 286.39 8.79 -4 3 -7 128.31 5.26 -4 3 -8 0.98 1.03 -4 2 9 340.06 9.30 4 -2 -9 307.42 8.53 -4 2 8 91.23 4.98 4 -2 -8 93.66 4.67 -4 2 7 31.59 3.48 4 -2 -7 29.16 3.27 4 -2 -6 9.81 2.36 -4 2 6 9.06 2.61 -4 2 5 778.14 19.91 4 -2 -5 768.41 19.70 -4 2 4 608.79 17.80 4 -2 -4 597.76 17.28 -4 2 3 33.24 4.12 -4 2 3 31.74 3.09 4 -2 -3 32.96 3.91 4 -2 -3 31.03 3.45 -4 2 2 17.21 3.25 -4 2 2 18.76 2.74 -4 2 2 20.78 2.60 4 -2 -2 20.02 2.88 -4 2 1 558.64 16.22 -4 2 1 569.08 14.82 -4 2 1 557.18 14.41 -4 2 0 112.01 6.57 -4 2 0 105.51 5.74 -4 2 0 109.90 5.54 -4 2 -1 502.14 14.54 -4 2 -1 482.87 13.47 -4 2 -1 480.15 12.88 -4 2 -2 542.34 14.36 -4 2 -2 577.22 14.83 -4 2 -2 580.69 14.18 -4 2 -3 21.80 2.65 -4 2 -3 22.45 2.78 -4 2 -4 70.77 4.38 -4 2 -4 77.33 4.60 -4 2 -5 597.28 14.55 -4 2 -5 628.84 14.71 -4 2 -6 803.50 17.33 -4 2 -7 0.80 1.14 -4 2 -8 103.65 4.34 -4 1 10 293.05 8.43 -4 1 9 499.96 13.03 -4 1 8 147.70 7.06 -4 1 8 168.50 6.87 4 -1 -7 5.99 2.06 -4 1 7 5.43 2.37 -4 1 7 5.27 2.00 -4 1 6 154.27 7.59 -4 1 6 164.81 7.69 4 -1 -6 161.29 7.91 -4 1 5 267.56 10.19 4 -1 -5 269.16 10.73 -4 1 4 262.75 10.11 -4 1 4 278.87 8.85 -4 1 3 1160.85 26.02 -4 1 3 1193.58 24.27 -4 1 2 14.23 2.99 -4 1 2 17.63 2.66 -4 1 2 17.93 2.44 -4 1 1 27.69 3.47 -4 1 1 26.76 3.02 -4 1 1 27.60 2.97 -4 1 0 350.76 11.55 -4 1 0 351.99 10.89 -4 1 0 338.73 10.40 -4 1 -1 1537.63 30.74 -4 1 -1 1493.73 29.80 -4 1 -1 1481.01 29.03 -4 1 -2 31.03 3.32 -4 1 -2 31.01 2.89 -4 1 -3 424.58 12.02 -4 1 -4 31.63 3.22 -4 1 -4 34.97 3.20 -4 1 -5 462.45 11.57 -4 1 -5 436.25 11.89 -4 1 -6 116.77 4.97 -4 1 -6 109.85 5.07 -4 1 -7 1011.21 18.86 -4 1 -7 871.28 18.47 -4 0 10 119.21 5.14 -4 0 10 138.93 5.47 -4 0 9 27.73 2.96 -4 0 9 31.98 3.16 -4 0 8 778.85 18.01 -4 0 8 811.73 19.03 4 0 -8 752.96 19.02 -4 0 7 205.78 8.04 -4 0 7 211.08 8.91 4 0 -7 197.02 8.64 4 0 -6 4.52 2.06 -4 0 6 6.38 2.11 -4 0 6 5.44 2.55 -4 0 5 122.88 6.30 -4 0 5 109.17 7.12 4 0 -5 114.62 6.88 -4 0 4 1041.21 22.89 -4 0 4 1066.00 21.68 -4 0 3 336.96 10.99 -4 0 3 325.40 11.87 -4 0 3 353.92 10.31 -4 0 2 37.08 3.77 -4 0 2 35.13 4.02 -4 0 2 36.62 3.20 -4 0 1 246.60 9.86 -4 0 1 277.17 9.17 -4 0 1 273.13 8.94 -4 0 0 47.43 4.27 -4 0 0 51.11 3.92 -4 0 0 46.98 3.59 -4 0 -1 62.34 4.68 -4 0 -1 70.00 4.59 -4 0 -1 67.26 4.15 -4 0 -2 833.47 19.85 -4 0 -2 889.48 19.61 -4 0 -3 994.08 21.68 -4 0 -4 254.57 8.60 -4 0 -5 18.48 2.35 -4 0 -6 63.35 3.70 -4 0 -7 65.93 3.43 -4 -1 10 18.31 2.32 -4 -1 9 179.98 7.44 -4 -1 8 308.67 10.32 -4 -1 8 338.11 11.20 -4 -1 7 23.41 3.20 -4 -1 7 26.24 3.36 4 1 -7 24.02 3.15 -4 -1 6 344.21 11.38 -4 -1 6 352.64 11.75 4 1 -6 313.49 11.14 4 1 -5 2.39 1.92 -4 -1 5 1.77 2.03 -4 -1 5 2.01 1.94 -4 -1 5 0.84 1.22 4 1 -4 17.37 2.89 -4 -1 4 21.66 3.22 -4 -1 4 24.48 2.59 -4 -1 3 404.78 12.67 -4 -1 3 423.58 11.34 -4 -1 2 1177.72 26.04 -4 -1 2 1244.17 24.67 -4 -1 1 77.70 5.21 -4 -1 1 84.67 4.64 -4 -1 0 29.50 3.35 -4 -1 0 36.41 3.12 -4 -1 -1 74.49 4.81 -4 -1 -1 74.76 4.23 -4 -1 -2 390.71 11.42 -4 -1 -3 9.03 1.97 -4 -1 -4 895.51 18.91 -4 -1 -5 3.04 1.34 -4 -1 -6 6.16 1.42 -4 -2 9 190.61 6.83 -4 -2 9 189.38 6.90 -4 -2 9 185.76 6.53 -4 -2 8 458.97 12.42 -4 -2 8 456.09 12.02 -4 -2 7 1474.50 28.92 -4 -2 7 1449.43 28.75 -4 -2 7 1463.60 28.43 -4 -2 6 546.88 14.22 -4 -2 6 516.03 13.83 -4 -2 5 105.48 5.73 -4 -2 5 103.19 4.97 -4 -2 4 0.77 1.74 -4 -2 4 1.23 1.16 -4 -2 3 364.12 11.37 -4 -2 3 378.03 10.66 -4 -2 2 5.90 2.04 -4 -2 2 8.09 1.75 -4 -2 1 1158.89 24.47 -4 -2 1 1196.08 23.83 -4 -2 0 432.71 11.98 -4 -2 0 420.10 11.32 -4 -2 -1 1.16 1.48 -4 -2 -2 101.13 4.94 -4 -2 -3 1027.56 20.55 -4 -2 -4 118.52 4.80 -4 -2 -5 23.46 2.03 -4 -3 8 31.34 2.71 -4 -3 7 133.64 5.66 -4 -3 6 144.47 6.03 -4 -3 5 444.99 11.88 -4 -3 4 63.12 4.09 -4 -3 4 54.44 3.74 -4 -3 3 14.61 2.24 -4 -3 3 13.67 2.11 -4 -3 2 189.67 7.01 -4 -3 2 180.17 6.93 -4 -3 1 638.42 14.80 -4 -3 0 9.81 1.78 -4 -3 -1 235.65 7.31 -4 -3 -2 10.57 1.63 -4 -3 -3 16.60 1.75 -4 -4 6 532.29 11.98 -4 -4 5 4.32 1.35 -4 -4 4 376.55 9.59 -4 -4 3 219.98 6.76 -4 -4 2 66.63 3.44 -4 -4 1 271.48 7.37 0 0 0 0.00 0.00 TITL ML2ABS in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 3.887501 9.311813 14.777242 104.2281 93.2113 98.2193 ZERR 1.00 0.000100 0.000206 0.000295 0.0018 0.0019 0.0020 LATT 1 SFAC C H O Br UNIT 21.00 12.00 4.00 4.00 REM CrysAlisPro recorded range (K): Min=99.8; max=100.2; aver:100.0 TEMP -173 SIZE 0.01 0.06 0.13 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 44277 _shelx_res_file ; TITL ml2abs_a.res in P-1 ml2abs.res created by SHELXL-2016/6 at 07:42:11 on 18-Jun-2024 REM Old TITL ML2ABS in P-1 REM SHELXT solution in P-1 REM R1 0.049, Rweak 0.004, Alpha 0.035, Orientation as input REM Formula found by SHELXT: C11 O2 Br2 CELL 1.54184 3.8875 9.3118 14.7772 104.228 93.211 98.219 ZERR 1 0.0001 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H Br O UNIT 21 12 4 4 EQIV $1 1-X,1-Y,1-Z EQIV $2 2-X,2-Y,1-Z DFIX 0.95 0.01 C5 H5 DFIX 0.95 0.01 C3 H3 DFIX 0.95 C10 H10 L.S. 10 PLAN 5 SIZE 0.013 0.059 0.129 TEMP -173 MPLA 3 C8 C9 C10 MPLA 6 C2 C3 C4 C5 C6 C7 MPLA 3 C8 C9 C10 MPLA 3 O1 C1 O2 MPLA 6 C2 C3 C4 C5 C6 C7 CONF HTAB C5 Br1_$1 HTAB C3 Br1_$2 FREE C11 H10 BOND $H list 4 more -3 fmap 2 53 acta OMIT 0 0 17 REM REM REM WGHT 0.021000 0.734900 EXTI 0.001249 FVAR 0.80954 BR1 3 0.707394 0.795208 0.557528 11.00000 0.01993 0.01909 = 0.01311 0.00523 -0.00038 0.00223 BR2 3 -0.102998 0.365273 0.255882 11.00000 0.01717 0.01470 = 0.02246 0.00357 -0.00003 -0.00116 O1 4 0.767251 1.004852 0.244354 11.00000 0.02603 0.02142 = 0.01746 0.00796 -0.00241 -0.00549 O2 4 0.373320 0.842728 0.134141 11.00000 0.02469 0.01867 = 0.01410 0.00772 -0.00368 -0.00387 C1 1 0.552868 0.893282 0.220586 11.00000 0.01915 0.01858 = 0.01411 0.00439 0.00143 0.00415 C2 1 0.452733 0.789323 0.280602 11.00000 0.01472 0.01603 = 0.01650 0.00514 0.00321 0.00389 C3 1 0.591034 0.834255 0.374350 11.00000 0.01481 0.01576 = 0.01534 0.00413 0.00192 0.00265 C4 1 0.511045 0.738811 0.431038 11.00000 0.01360 0.01926 = 0.01409 0.00576 0.00277 0.00453 C5 1 0.300595 0.599971 0.397499 11.00000 0.01719 0.01646 = 0.01800 0.00678 0.00369 0.00493 C6 1 0.168838 0.557901 0.303778 11.00000 0.01271 0.01376 = 0.01967 0.00409 0.00300 0.00184 C7 1 0.240338 0.650625 0.244874 11.00000 0.01411 0.01881 = 0.01420 0.00423 0.00059 0.00356 AFIX 43 H7 2 0.146265 0.620309 0.181107 11.00000 -1.20000 AFIX 0 C8 1 0.371245 1.070823 0.082997 11.00000 0.01865 0.02039 = 0.01449 0.00328 -0.00200 0.00047 AFIX 43 H8 2 0.282846 1.117184 0.139659 11.00000 -1.20000 AFIX 0 C9 1 0.446771 0.926368 0.067870 11.00000 0.01764 0.02092 = 0.01434 0.00836 -0.00313 -0.00159 C10 1 0.572535 0.853077 -0.013444 11.00000 0.01919 0.01634 = 0.01890 0.00468 -0.00459 0.00072 PART -1 H10 2 0.610516 0.753748 -0.019422 10.50000 -1.20000 C11 1 0.634766 0.694308 -0.024181 10.50000 0.02347 0.01753 = 0.01710 0.00224 -0.00061 0.00520 AFIX 137 H11A 2 0.743277 0.660759 -0.082337 10.50000 -1.50000 H11B 2 0.411636 0.628836 -0.026516 10.50000 -1.50000 H11C 2 0.789947 0.689846 0.029312 10.50000 -1.50000 AFIX 0 PART 0 H5 2 0.249090 0.535248 0.437440 11.00000 -1.20000 H3 2 0.741630 0.927449 0.394955 11.00000 -1.20000 HKLF 4 REM ml2abs_a.res in P-1 REM R1 = 0.0189 for 1848 Fo > 4sig(Fo) and 0.0194 for all 1892 data REM 147 parameters refined using 3 restraints END WGHT 0.0209 0.7332 REM Highest difference peak 0.348, deepest hole -0.487, 1-sigma level 0.070 Q1 1 0.4319 0.8850 0.0206 11.00000 0.05 0.35 Q2 1 0.4821 0.7207 0.5204 11.00000 0.05 0.33 Q3 1 0.4802 0.8458 0.2539 11.00000 0.05 0.30 Q4 1 0.6135 0.7573 0.3988 11.00000 0.05 0.30 Q5 1 0.1183 0.4469 0.2824 11.00000 0.05 0.29 ; _shelx_res_checksum 57262 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br Br1 0.70739(6) 0.79521(3) 0.55753(2) 0.01735(10) Uani d 1 . . Br Br2 -0.10300(6) 0.36527(3) 0.25588(2) 0.01878(10) Uani d 1 . . O O1 0.7673(5) 1.00485(19) 0.24435(12) 0.0222(4) Uani d 1 . . O O2 0.3733(4) 0.84273(18) 0.13414(11) 0.0195(4) Uani d 1 . . C C1 0.5529(6) 0.8933(3) 0.22059(16) 0.0171(5) Uani d 1 . . C C2 0.4527(6) 0.7893(3) 0.28060(16) 0.0154(5) Uani d 1 . . C C3 0.5910(6) 0.8343(3) 0.37435(16) 0.0152(5) Uani d 1 . . C C4 0.5110(6) 0.7388(3) 0.43104(16) 0.0151(4) Uani d 1 . . C C5 0.3006(6) 0.6000(3) 0.39750(17) 0.0165(5) Uani d 1 . . C C6 0.1688(6) 0.5579(3) 0.30378(17) 0.0154(5) Uani d 1 . . C C7 0.2403(6) 0.6506(3) 0.24487(16) 0.0156(5) Uani d 1 . . H H7 0.146265 0.620309 0.181107 0.019 Uiso calc 1 . . C C8 0.3712(6) 1.0708(3) 0.08300(17) 0.0185(5) Uani d 1 . . H H8 0.282846 1.117184 0.139659 0.022 Uiso calc 1 . . C C9 0.4468(6) 0.9264(3) 0.06787(16) 0.0176(5) Uani d 1 . . C C10 0.5725(6) 0.8531(3) -0.01344(17) 0.0186(5) Uani d 1 . . H H10 0.611(18) 0.754(3) -0.019(5) 0.022 Uiso d 0.5 A -1 C C11 0.6348(14) 0.6943(5) -0.0242(4) 0.0197(10) Uani d 0.5 B -1 H H11A 0.743277 0.660759 -0.082337 0.030 Uiso calc 0.5 B -1 H H11B 0.411636 0.628836 -0.026516 0.030 Uiso calc 0.5 B -1 H H11C 0.789947 0.689846 0.029312 0.030 Uiso calc 0.5 B -1 H H5 0.249(7) 0.535(3) 0.4374(17) 0.024 Uiso d 1 . . H H3 0.742(6) 0.9274(18) 0.3950(19) 0.024 Uiso d 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 Br1 0.01993(15) 0.01909(14) 0.01311(14) 0.00223(10) -0.00038(9) 0.00523(9) Br2 0.01717(15) 0.01470(14) 0.02246(15) -0.00116(9) -0.00003(10) 0.00357(10) O1 0.0260(9) 0.0214(9) 0.0175(8) -0.0055(7) -0.0024(7) 0.0080(7) O2 0.0247(9) 0.0187(8) 0.0141(8) -0.0039(7) -0.0037(7) 0.0077(7) C1 0.0191(12) 0.0186(12) 0.0141(11) 0.0042(10) 0.0014(9) 0.0044(9) C2 0.0147(11) 0.0160(11) 0.0165(11) 0.0039(9) 0.0032(9) 0.0051(9) C3 0.0148(11) 0.0158(11) 0.0153(11) 0.0026(9) 0.0019(9) 0.0041(9) C4 0.0136(11) 0.0193(11) 0.0141(11) 0.0045(9) 0.0028(9) 0.0058(9) C5 0.0172(12) 0.0165(11) 0.0180(11) 0.0049(9) 0.0037(9) 0.0068(9) C6 0.0127(11) 0.0138(11) 0.0197(12) 0.0018(9) 0.0030(9) 0.0041(9) C7 0.0141(11) 0.0188(11) 0.0142(11) 0.0036(9) 0.0006(9) 0.0042(9) C8 0.0187(12) 0.0204(12) 0.0145(11) 0.0005(9) -0.0020(9) 0.0033(9) C9 0.0176(12) 0.0209(12) 0.0143(11) -0.0016(9) -0.0031(9) 0.0084(9) C10 0.0192(12) 0.0163(11) 0.0189(12) 0.0007(9) -0.0046(9) 0.0047(9) C11 0.023(3) 0.018(2) 0.017(2) 0.005(2) -0.0006(19) 0.002(2) 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' Br Br -0.6763 1.2805 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -2 -4 -1 0.0404 2 3 2 0.0447 0 -5 -2 0.0020 0 5 2 0.0112 1 -5 -2 0.0254 0 -3 9 0.0204 1 4 -7 0.0132 -1 2 -8 0.0575 -2 4 1 0.0457 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 C1 O2 C9 . . 117.81(18) ? O1 C1 O2 . . 124.3(2) ? O1 C1 C2 . . 124.8(2) ? O2 C1 C2 . . 110.85(19) ? C3 C2 C1 . . 117.2(2) ? C7 C2 C1 . . 122.0(2) ? C7 C2 C3 . . 120.7(2) ? C2 C3 H3 . . 117.8(18) ? C4 C3 C2 . . 118.6(2) ? C4 C3 H3 . . 123.5(18) ? C3 C4 Br1 . . 119.26(18) ? C3 C4 C5 . . 122.0(2) ? C5 C4 Br1 . . 118.69(17) ? C4 C5 C6 . . 118.0(2) ? C4 C5 H5 . . 120.9(18) ? C6 C5 H5 . . 121.0(18) ? C5 C6 Br2 . . 118.44(17) ? C7 C6 Br2 . . 119.77(18) ? C7 C6 C5 . . 121.8(2) ? C2 C7 H7 . . 120.6 ? C6 C7 C2 . . 118.8(2) ? C6 C7 H7 . . 120.6 ? C9 C8 H8 . . 120.6 ? C9 C8 C10 . 2_675 118.7(2) ? C10 C8 H8 2_675 . 120.6 ? C8 C9 O2 . . 120.2(2) ? C10 C9 O2 . . 116.5(2) ? C10 C9 C8 . . 123.1(2) ? C8 C10 H10 2_675 . 124(4) ? C8 C10 C11 2_675 . 122.9(3) ? C9 C10 C8 . 2_675 118.2(2) ? C9 C10 H10 . . 118(4) ? C9 C10 C11 . . 118.9(3) ? C11 C10 H10 . . 1(4) ? C10 C11 H10 . . 1(8) ? C10 C11 H11A . . 109.5 ? C10 C11 H11B . . 109.5 ? C10 C11 H11C . . 109.5 ? H10 C11 H11A . . 110.7 ? H10 C11 H11B . . 109.0 ? H10 C11 H11C . . 108.8 ? H11A C11 H11B . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 109.5 ? 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 Br1 C4 . 1.896(2) ? Br2 C6 . 1.893(2) ? O1 C1 . 1.199(3) ? O2 C1 . 1.361(3) ? O2 C9 . 1.411(3) ? C1 C2 . 1.493(3) ? C2 C3 . 1.397(3) ? C2 C7 . 1.393(3) ? C3 C4 . 1.380(3) ? C3 H3 . 0.945(10) ? C4 C5 . 1.387(3) ? C5 C6 . 1.389(3) ? C5 H5 . 0.951(10) ? C6 C7 . 1.381(3) ? C7 H7 . 0.9500 ? C8 H8 . 0.9500 ? C8 C9 . 1.385(3) ? C8 C10 2_675 1.395(3) ? C9 C10 . 1.381(3) ? C10 H10 . 0.94(2) ? C10 C11 . 1.504(5) ? C11 H10 . 0.56(2) ? C11 H11A . 0.9800 ? C11 H11B . 0.9800 ? C11 H11C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C5 H5 Br1 2_666 0.951(10) 3.12(2) 3.893(2) 139(2) C3 H3 Br1 2_776 0.945(10) 3.018(11) 3.956(2) 172(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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Br1 C4 C5 C6 . . . . -177.72(16) ? Br2 C6 C7 C2 . . . . -177.37(17) ? O1 C1 C2 C3 . . . . 7.4(3) ? O1 C1 C2 C7 . . . . -170.4(2) ? O2 C1 C2 C3 . . . . -173.95(19) ? O2 C1 C2 C7 . . . . 8.2(3) ? O2 C9 C10 C8 . . . 2_675 176.3(2) ? O2 C9 C10 C11 . . . . -2.3(4) ? C1 O2 C9 C8 . . . . -65.1(3) ? C1 O2 C9 C10 . . . . 119.1(2) ? C1 C2 C3 C4 . . . . -178.3(2) ? C1 C2 C7 C6 . . . . 177.7(2) ? C2 C3 C4 Br1 . . . . 178.15(16) ? C2 C3 C4 C5 . . . . 0.5(3) ? C3 C2 C7 C6 . . . . -0.1(3) ? C3 C4 C5 C6 . . . . 0.0(3) ? C4 C5 C6 Br2 . . . . 177.45(17) ? C4 C5 C6 C7 . . . . -0.5(3) ? C5 C6 C7 C2 . . . . 0.5(3) ? C7 C2 C3 C4 . . . . -0.4(3) ? C8 C9 C10 C8 . . . 2_675 0.6(4) ? C8 C9 C10 C11 . . . . -178.0(3) ? C9 O2 C1 O1 . . . . 0.6(3) ? C9 O2 C1 C2 . . . . -178.03(19) ? C10 C8 C9 O2 2_675 . . . -176.1(2) ? C10 C8 C9 C10 2_675 . . . -0.6(4) ?