#------------------------------------------------------------------------------ #$Date: 2016-11-09 04:05:35 +0200 (Wed, 09 Nov 2016) $ #$Revision: 188333 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241938.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_2241938 loop_ _publ_author_name 'Navarrete Guit\'errez, Ang\'elica' 'Aguirre Hern\'andez, Gerardo' 'Bern\`es, Sylvain' _publ_section_title ; Crystal structures of p-substituted derivatives of 2,6-dimethylbromobenzene with {\scriptstyle{1\/over2}} {\/leq} Z' {\/leq} 4 ; _journal_coeditor_code IS5462 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1762 _journal_page_last 1767 _journal_paper_doi 10.1107/S2056989016017485 _journal_volume 72 _journal_year 2016 _chemical_formula_iupac 'C8 H9 Br O' _chemical_formula_moiety 'C8 H9 Br O' _chemical_formula_sum 'C8 H9 Br O' _chemical_formula_weight 201.06 _chemical_melting_point 386 _chemical_name_systematic 4-Bromo-3,5-dimethylphenol _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 32 _cell_length_a 14.65213(17) _cell_length_b 17.9520(2) _cell_length_c 24.0079(3) _cell_measurement_reflns_used 10448 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 71.4170 _cell_measurement_theta_min 3.6900 _cell_volume 6314.92(13) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_molecular_graphics ; XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008) ; _computing_publication_material ; CifTab (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 5.1980 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku OD SuperNova AtlasS2' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 22136 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.550 _diffrn_reflns_theta_min 3.682 _exptl_absorpt_coefficient_mu 6.501 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.60093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.692 _exptl_crystal_description block _exptl_crystal_F_000 3200 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.561 _refine_diff_density_min -0.427 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 381 _refine_ls_number_reflns 6110 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0323 _refine_ls_R_factor_gt 0.0261 _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^)+(0.0310P)^2^+3.0510P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.0652 _reflns_number_gt 5342 _reflns_number_total 6110 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file is5462sup1.cif _cod_data_source_block 4 _cod_original_cell_volume 6314.94(12) _cod_database_code 2241938 _shelx_hkl_file ; 0 0 -1 0.17 0.14 0 0 -2 251.34 5.29 0 0 3 -0.03 0.31 0 0 -3 0.22 0.39 0 0 -4 19.68 1.59 0 0 4 19.19 1.45 0 0 5 0.11 0.49 0 0 -5 0.43 0.72 0 0 -6 843.49 18.36 0 0 6 912.93 17.84 0 0 -7 0.00 0.79 0 0 -7 -0.17 0.47 0 0 -8 2738.98 49.27 0 0 -8 2666.94 44.12 0 0 -9 -0.11 0.52 0 0 -9 -0.54 1.18 0 0 -10 147.44 4.86 0 0 -11 0.13 0.60 0 0 -12 112.28 4.56 0 0 -13 1.36 0.83 0 0 -14 307.52 9.02 0 0 -15 0.43 0.82 0 0 -16 42.35 3.29 0 0 -17 0.19 0.49 0 0 -18 114.38 4.97 0 0 -19 0.58 0.69 0 0 -20 24.92 2.39 0 0 -20 24.21 2.38 0 0 -21 -0.32 0.64 0 0 -21 0.32 0.77 0 0 -22 217.67 7.56 0 0 -23 0.27 0.70 0 0 -24 21.78 2.22 0 0 -25 -0.60 0.73 0 0 -26 15.32 1.74 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10.45 1.55 -2 10 -19 9.94 1.42 -2 10 -20 75.31 3.79 -2 10 20 80.70 4.14 2 10 -20 82.37 3.87 2 -10 -20 82.88 4.40 -2 10 -21 0.07 0.58 2 -10 -21 0.69 0.71 -2 10 21 1.49 0.86 2 10 -21 1.18 0.60 -2 10 22 1.39 0.65 2 10 22 2.10 0.91 -2 10 -22 2.23 0.79 2 10 -22 1.82 0.72 -2 10 23 23.10 1.91 -2 10 -23 23.34 1.85 2 10 -23 25.36 1.91 2 10 23 29.59 2.15 2 10 -24 6.32 0.95 -2 10 24 7.36 1.06 2 10 24 6.15 0.96 -2 10 -24 7.04 0.98 -2 10 25 24.17 1.61 2 10 25 24.46 1.68 2 10 -25 26.66 1.66 -2 10 -25 24.14 1.57 2 10 26 3.17 0.60 -2 -11 0 30.84 2.44 -2 -11 0 32.11 2.48 -2 -11 -1 1.75 0.87 -2 -11 -1 2.51 0.87 -2 -11 1 2.87 0.90 -2 -11 1 1.92 0.76 -2 -11 2 51.07 3.11 -2 -11 -2 51.32 3.38 -2 -11 -2 51.50 3.16 -2 -11 2 49.47 2.96 -2 -11 3 42.29 2.89 -2 11 -3 47.11 3.03 -2 -11 -3 40.50 3.08 -2 -11 3 45.94 2.78 -2 -11 -3 48.44 3.10 -2 -11 4 75.94 3.92 -2 -11 -4 78.76 4.42 -2 -11 4 78.25 3.62 -2 -11 -4 83.06 4.16 -2 11 -4 76.92 4.03 -2 -11 5 93.72 4.42 2 -11 -5 96.33 4.45 -2 -11 -5 93.97 4.59 -2 11 -5 97.83 4.79 -2 -11 -5 92.85 4.92 -2 -11 6 6.81 1.22 -2 -11 -6 7.24 1.32 -2 -11 -6 5.53 1.30 -2 11 -6 9.35 1.56 2 -11 -6 7.76 1.40 2 -11 7 83.76 3.99 -2 11 -7 87.88 4.73 2 -11 -7 85.83 4.38 -2 -11 7 83.10 4.26 -2 -11 -7 87.68 4.61 -2 -11 8 97.82 4.69 -2 11 -8 103.47 5.27 2 -11 -8 98.78 4.88 2 -11 8 100.69 4.54 -2 -11 -8 96.19 4.98 -2 -11 -9 6.75 1.48 -2 -11 9 7.42 1.37 -2 11 -9 9.64 1.68 2 -11 -9 7.39 1.54 -2 -11 10 323.17 9.52 2 -11 -10 294.02 9.59 -2 -11 -10 299.35 9.94 -2 11 -10 296.83 9.96 -2 -11 -11 6.19 1.45 -2 11 -11 5.47 1.25 -2 -11 11 8.10 1.47 -2 11 -12 44.23 3.64 -2 -11 -12 43.52 3.68 -2 11 -13 0.25 0.85 -2 -11 -13 0.19 0.95 2 -11 -13 0.24 0.82 -2 11 13 0.63 0.87 -2 11 -14 2.25 1.20 2 -11 -14 1.52 0.92 -2 11 14 2.72 0.94 -2 -11 -14 1.85 1.19 -2 11 15 104.13 4.92 2 -11 -15 109.42 5.54 2 11 -15 103.42 5.74 -2 -11 -15 106.14 6.20 -2 11 -15 95.75 5.63 2 -11 -16 126.15 5.93 -2 11 16 116.92 5.28 -2 11 17 5.53 1.18 2 -11 -17 5.76 1.35 2 11 -17 7.15 1.19 -2 11 18 161.44 6.29 2 11 -18 164.06 5.69 2 -11 -18 157.25 6.59 2 -11 -19 3.09 0.93 2 11 -19 4.90 0.98 -2 11 19 4.70 1.12 2 11 19 5.03 1.17 2 11 -20 0.26 0.62 2 -11 -20 -0.07 0.69 -2 11 20 0.42 0.80 2 11 20 -0.46 0.69 2 11 -21 2.58 0.73 2 11 21 3.15 0.90 -2 11 21 3.29 0.97 2 -11 -21 1.79 0.81 -2 11 22 43.25 2.67 2 11 22 44.63 2.69 2 11 -22 44.34 2.52 -2 11 23 28.71 2.02 2 11 -23 26.92 1.83 2 11 23 26.54 1.98 2 11 24 114.14 3.96 -2 11 24 110.21 3.86 2 11 -24 111.62 3.67 2 11 25 0.15 0.41 -2 -12 0 356.88 10.19 -2 -12 0 361.58 10.04 -2 -12 1 63.63 3.70 -2 -12 -1 58.39 3.54 -2 -12 1 61.99 3.65 -2 -12 -1 60.64 3.76 -2 -12 -2 33.81 2.72 -2 -12 2 35.71 2.71 -2 -12 2 40.95 2.94 -2 -12 -2 38.26 3.04 -2 -12 3 154.66 6.05 -2 -12 -3 152.79 6.09 -2 -12 -3 149.91 6.46 -2 -12 3 154.29 5.71 -2 -12 4 5.51 1.14 -2 -12 -4 5.22 1.31 2 -12 -4 6.05 1.31 -2 -12 4 5.19 1.09 -2 -12 -4 7.54 1.43 -2 -12 5 23.69 2.32 -2 -12 -5 24.46 2.44 -2 12 -5 24.76 2.40 -2 -12 -5 19.94 2.39 2 -12 -5 22.23 2.32 -2 -12 -6 108.79 5.31 -2 12 -6 111.35 5.35 2 -12 -6 111.37 5.25 -2 -12 6 103.35 4.98 -2 12 -7 0.07 0.63 -2 -12 -7 -0.70 0.72 -2 -12 7 0.55 0.75 2 -12 -7 -0.40 0.75 -2 12 -8 64.33 4.18 2 -12 -8 64.14 4.17 -2 -12 8 65.74 3.99 -2 -12 -8 64.20 4.18 2 -12 -9 19.98 2.40 -2 -12 9 20.25 2.23 -2 12 -9 17.44 2.30 -2 -12 -9 16.76 2.14 -2 -12 -10 9.38 1.75 2 -12 -10 6.03 1.37 -2 12 -10 7.50 1.57 -2 -12 10 8.24 1.63 -2 -12 11 6.18 1.44 -2 -12 -11 5.91 1.59 -2 12 -11 6.46 1.47 2 -12 -11 6.21 1.42 -2 12 11 5.91 1.27 -2 -12 12 14.31 2.09 -2 12 -12 13.54 2.11 -2 12 -12 14.38 1.98 2 -12 -12 14.02 2.00 -2 -12 -12 13.14 2.29 2 12 12 14.19 1.73 -2 12 12 14.10 1.84 -2 12 -13 70.20 4.73 -2 -12 -13 74.07 5.09 2 -12 -13 77.01 4.64 -2 -12 13 73.06 4.54 -2 12 -13 69.14 4.06 2 12 13 79.94 4.01 -2 12 13 68.57 3.96 -2 12 -14 12.12 1.94 -2 12 14 11.64 1.72 -2 -12 14 10.18 1.81 -2 12 -14 8.36 1.45 2 12 -14 9.15 1.74 2 12 14 11.50 1.57 2 -12 -14 9.51 1.84 -2 12 15 10.74 1.64 2 -12 -15 11.13 1.86 2 12 15 10.98 1.61 -2 12 16 2.71 1.00 2 -12 -16 0.96 0.94 2 12 16 1.27 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36.16 3.00 -2 -13 -6 32.73 2.95 2 -13 -6 35.04 3.09 -2 13 -6 30.33 2.81 -2 13 -7 181.47 7.37 2 -13 -7 190.52 7.71 -2 -13 -7 195.25 7.77 -2 -13 7 196.33 7.40 -2 13 -8 -0.33 0.72 2 -13 -8 -0.60 1.12 -2 -13 8 -0.62 0.79 -2 -13 -8 0.66 0.96 -2 13 9 326.85 9.54 2 -13 -9 307.95 10.62 2 -13 -9 317.90 10.27 -2 13 -9 331.96 9.83 -2 -13 9 333.62 10.32 -2 -13 -9 312.37 10.65 -2 13 -9 314.20 10.47 2 13 10 9.02 1.50 2 -13 -10 7.56 1.53 -2 -13 10 6.91 1.48 -2 13 -10 7.32 1.51 -2 -13 -10 6.21 1.62 2 -13 -10 4.57 1.47 -2 13 -10 7.65 1.65 2 13 -10 7.07 1.57 -2 13 10 7.71 1.46 2 13 -11 0.36 0.82 2 -13 -11 1.46 0.80 -2 -13 11 0.09 0.69 -2 13 -11 2.70 1.27 2 13 11 0.84 0.68 -2 13 11 1.06 0.74 -2 -13 -11 1.15 1.26 -2 13 -11 0.73 0.84 -2 13 -12 8.36 1.66 -2 -13 12 11.65 1.88 2 -13 -12 10.29 1.91 -2 13 12 11.80 1.70 -2 13 -12 11.26 1.71 2 13 12 11.53 1.57 2 13 -12 12.40 1.99 2 13 13 29.17 2.43 2 -13 -13 29.49 2.93 -2 13 -13 25.58 2.54 -2 13 13 30.49 2.66 2 -13 -14 1.52 0.95 -2 13 -14 -0.20 0.72 2 13 14 0.08 0.61 -2 13 14 -0.54 0.82 -2 13 15 131.29 5.63 2 -13 -15 134.42 6.26 2 13 15 135.85 5.45 -2 13 16 38.74 2.88 2 -13 -16 37.33 3.15 2 13 16 37.67 2.74 2 13 17 28.68 2.35 -2 13 17 29.68 2.50 2 -13 -17 31.74 2.81 2 13 18 74.36 3.74 -2 13 18 75.99 3.97 2 -13 -18 69.13 4.07 -2 13 19 0.01 0.63 2 -13 -19 -0.55 0.78 2 13 19 0.07 0.64 -2 13 20 24.56 2.06 2 13 20 27.17 2.08 2 -13 -20 24.18 2.18 -2 13 21 26.13 1.99 2 13 21 28.13 2.01 2 13 22 -0.78 0.61 -2 13 22 0.12 0.52 2 13 23 85.37 3.13 -2 13 23 84.00 3.15 -2 -14 0 49.74 3.67 -2 -14 0 51.93 3.66 -2 -14 1 0.87 0.80 2 -14 -1 2.43 1.09 -2 -14 1 2.40 0.98 -2 -14 -1 3.23 1.03 -2 -14 -1 1.57 1.12 -2 -14 2 6.19 1.41 -2 -14 -2 3.55 1.10 -2 -14 2 3.94 1.22 -2 -14 -2 4.58 1.21 2 -14 -2 4.30 1.29 -2 -14 -3 33.57 3.08 -2 -14 3 36.70 3.08 2 -14 -3 35.48 3.13 -2 -14 -3 32.89 3.24 -2 -14 3 34.98 2.88 -2 -14 -4 153.68 7.28 2 -14 -4 170.02 7.11 -2 -14 4 154.67 6.62 -2 -14 -4 159.76 6.96 -2 -14 -5 3.12 1.25 -2 -14 5 4.25 1.18 2 -14 -5 4.00 1.40 2 -14 -5 5.28 1.43 -2 -14 5 3.67 1.19 2 -14 -6 60.55 4.12 2 -14 -6 59.17 4.30 -2 14 -6 66.39 3.99 -2 -14 -6 58.45 4.17 -2 -14 6 64.22 4.03 -2 -14 6 65.84 4.22 -2 14 6 64.56 3.80 -2 -14 7 13.24 1.92 2 -14 -7 13.47 2.25 2 -14 -7 11.97 1.99 -2 -14 -7 11.73 2.12 -2 -14 7 14.66 2.00 -2 14 7 15.59 1.94 -2 14 -7 13.89 1.91 -2 -14 8 32.75 3.04 -2 14 -8 33.09 3.08 2 -14 -8 31.33 3.34 2 -14 -8 35.85 3.19 -2 14 -8 35.68 3.02 -2 -14 8 35.80 3.05 -2 -14 -8 34.74 3.35 -2 14 8 32.04 2.71 2 -14 -9 4.70 1.50 2 -14 -9 4.24 1.31 -2 -14 9 6.10 1.54 -2 14 -9 5.81 1.43 -2 14 -9 4.41 1.31 -2 14 9 4.95 1.21 2 14 -9 5.04 1.28 -2 -14 -9 2.87 1.34 2 -14 -10 -0.18 0.83 -2 -14 10 0.53 0.96 -2 14 -10 0.97 0.89 -2 14 -10 1.07 0.79 2 14 -10 1.22 1.07 -2 14 10 1.11 0.91 -2 14 -11 5.03 1.24 2 14 11 4.67 1.08 -2 14 11 3.51 1.14 2 -14 -11 4.40 1.27 2 14 12 5.71 1.19 -2 14 -12 5.29 1.20 -2 14 12 4.09 1.10 2 -14 -12 2.73 1.12 2 14 13 32.41 2.51 2 -14 -13 31.37 3.02 -2 14 13 30.11 2.62 -2 14 -13 28.83 2.53 -2 14 14 97.04 4.71 -2 14 -14 104.26 4.84 2 -14 -14 99.01 5.34 2 14 14 99.56 4.53 -2 14 15 72.79 3.97 -2 14 -15 74.56 3.93 2 -14 -15 74.98 4.53 2 14 15 70.78 3.73 -2 14 16 66.40 3.74 2 -14 -16 61.21 3.98 2 14 16 63.81 3.48 2 14 17 24.33 2.10 2 -14 -17 25.88 2.51 -2 14 17 26.17 2.30 2 14 18 1.26 0.79 2 -14 -18 1.23 0.82 -2 14 18 1.01 0.75 -2 14 19 26.32 2.13 2 14 19 27.98 2.08 2 14 20 -0.11 0.52 -2 14 20 0.43 0.57 -2 14 21 33.00 2.06 2 14 21 30.05 1.93 2 14 22 46.90 2.22 -2 14 22 47.61 2.32 -2 -15 0 83.26 4.93 -2 -15 0 87.77 5.15 -2 -15 0 87.29 4.83 2 -15 0 93.94 5.10 -2 -15 1 120.97 5.80 -2 -15 1 118.61 5.95 2 -15 1 132.61 6.06 2 -15 -1 127.48 6.10 -2 -15 1 117.56 5.95 -2 -15 -1 117.59 5.98 -2 -15 -1 122.52 6.26 -2 -15 2 17.90 2.27 2 -15 -2 18.60 2.41 -2 -15 -2 15.03 2.37 -2 15 2 16.07 2.00 -2 -15 2 19.26 2.41 2 -15 2 19.65 2.32 -2 -15 -2 15.76 2.30 -2 -15 2 14.38 2.04 -2 -15 3 31.13 3.02 2 -15 -3 32.65 3.18 -2 -15 -3 33.73 3.38 -2 -15 3 35.86 3.09 2 -15 3 30.38 2.71 -2 -15 -3 31.83 3.12 -2 15 3 30.47 2.66 -2 -15 4 27.36 2.78 2 -15 -4 26.33 2.87 -2 15 4 26.19 2.43 -2 -15 4 26.51 2.72 -2 -15 -4 24.58 2.90 -2 -15 -5 -0.02 1.13 -2 -15 5 0.91 0.89 -2 15 -5 1.39 1.13 -2 15 5 0.49 0.81 -2 -15 5 -0.37 0.87 2 -15 -5 0.87 0.92 -2 15 -6 138.46 6.03 2 -15 -6 136.39 7.00 -2 15 6 125.85 5.55 -2 -15 6 144.06 6.48 -2 -15 6 137.91 6.18 -2 -15 7 133.50 6.05 2 -15 -7 134.50 6.89 -2 15 -7 137.05 5.97 -2 -15 7 137.72 6.41 -2 15 7 129.84 5.65 -2 -15 8 58.77 3.90 2 -15 -8 53.94 4.01 -2 15 -8 61.52 3.88 -2 15 8 56.98 3.66 2 -15 -9 27.80 2.88 -2 15 9 27.28 2.48 -2 15 -9 25.38 2.49 -2 15 -10 3.00 1.25 -2 15 10 0.68 0.86 2 15 -10 0.38 0.70 2 -15 -10 0.35 0.77 -2 15 -11 161.17 6.43 2 -15 -11 166.41 7.10 -2 15 11 161.91 6.35 -2 15 12 5.15 1.19 2 15 12 3.67 1.00 -2 15 -12 4.89 1.24 2 -15 -12 4.14 1.25 -2 15 13 1.03 0.87 -2 15 -13 0.17 0.70 2 -15 -13 0.55 1.03 2 15 13 0.66 0.80 -2 15 14 114.12 5.06 -2 15 -14 121.31 5.08 2 15 14 117.60 4.78 2 -15 -14 122.52 5.81 2 15 15 70.20 3.57 -2 15 -15 73.07 3.71 -2 15 15 73.36 3.93 2 -15 -15 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1.00 8 12 -19 3.59 0.82 8 12 -20 5.98 0.75 8 -12 -20 6.17 1.04 8 12 -20 5.39 0.81 8 -12 -21 30.66 1.91 -8 13 0 115.82 5.51 -8 13 -1 189.53 7.18 -8 13 1 178.19 7.07 -8 13 -2 35.27 3.26 -8 13 -2 45.18 3.36 -8 13 2 40.04 3.24 -8 13 -3 29.83 3.01 -8 13 -3 32.79 2.86 -8 13 3 31.44 2.88 -8 13 -4 47.17 3.75 -8 13 -4 48.82 3.52 -8 13 4 49.94 3.57 -8 -13 4 51.07 3.44 -8 13 5 18.28 1.83 -8 13 -5 21.74 2.57 -8 13 -5 21.66 2.34 -8 13 5 20.57 2.30 -8 -13 5 24.59 2.42 -8 -13 6 7.55 1.36 -8 13 -6 5.64 1.35 -8 13 6 4.62 1.06 -8 13 6 4.59 1.43 -8 13 -6 7.86 1.71 -8 13 7 127.55 4.96 -8 13 -7 147.83 6.63 -8 13 -7 144.12 5.96 -8 13 7 140.35 6.14 -8 -13 7 136.66 5.64 -8 -13 8 7.23 1.34 -8 13 -8 5.73 1.23 -8 13 8 6.57 1.43 8 -13 -8 7.89 1.48 -8 13 -8 6.29 1.41 -8 13 -9 67.28 4.32 8 -13 -9 74.36 4.24 -8 13 -9 68.41 3.96 -8 13 9 64.10 4.03 -8 -13 9 70.39 3.84 -8 13 -10 43.12 3.33 8 -13 -10 42.94 3.19 -8 13 10 39.00 3.16 -8 -13 10 46.85 3.06 -8 -13 11 4.78 1.03 -8 13 11 7.24 1.47 8 -13 -11 6.66 1.40 -8 13 -11 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10 20.90 2.04 -10 -7 10 22.41 2.32 -10 7 11 39.94 2.56 -10 7 -11 38.83 3.40 10 7 -11 34.46 3.24 -10 7 11 38.68 2.82 -10 -7 11 35.82 2.91 -10 7 12 24.65 2.04 -10 7 -12 20.53 2.55 10 7 -12 23.48 2.74 -10 7 12 25.83 2.41 -10 -7 12 28.20 2.59 -10 -7 13 0.96 0.94 -10 7 13 0.69 0.80 10 7 -13 1.85 1.14 -10 7 13 1.57 0.85 -10 -7 14 -0.13 0.81 -10 7 14 2.24 0.92 10 7 -14 1.03 0.98 -10 7 14 1.26 0.80 -10 -7 15 5.09 1.21 -10 7 15 2.88 0.94 10 7 -15 4.58 1.24 -10 7 15 3.02 0.90 -10 7 16 126.46 4.70 10 7 -16 125.50 5.85 -10 7 16 128.45 5.31 -10 -7 16 135.78 5.19 -10 -7 17 12.47 1.52 -10 7 17 10.09 1.26 10 -7 -17 16.52 1.99 10 7 -17 14.72 1.96 -10 7 17 13.13 1.68 10 -7 -18 34.74 2.75 10 7 -18 33.93 2.75 -10 7 18 33.09 2.52 -10 -7 18 33.49 2.28 10 -7 -19 11.19 1.69 10 7 -19 10.55 1.51 -10 -7 19 13.61 1.41 -10 7 19 13.48 1.58 10 -7 -20 16.56 1.77 10 7 -20 16.47 1.69 -10 7 20 17.90 1.70 -10 -7 20 16.76 1.42 10 -7 -21 1.48 0.71 -10 7 21 1.39 0.66 10 7 -22 11.95 1.07 10 -7 -22 10.57 1.19 -10 -8 0 146.10 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31.58 2.17 -10 13 -5 37.86 3.24 -10 13 -5 37.24 2.91 -10 13 5 40.27 3.13 -10 -13 5 42.10 2.96 -10 -13 6 1.18 0.81 -10 13 -6 1.42 0.90 -10 13 6 -0.87 1.00 -10 13 6 1.78 1.04 -10 13 -6 2.28 1.08 -10 13 7 141.95 5.00 -10 13 -7 150.02 6.46 -10 13 -7 159.22 6.07 -10 13 7 160.37 6.33 -10 -13 7 160.71 5.90 -10 -13 8 7.64 1.43 -10 13 8 6.27 1.26 -10 13 -8 7.81 1.58 -10 -13 9 8.18 1.41 -10 13 9 6.05 1.31 -10 13 -9 6.41 1.45 -10 -13 10 0.75 0.65 -10 13 10 0.57 0.82 -10 13 -10 0.52 0.78 -10 13 -11 21.54 2.23 -10 13 11 18.86 2.00 -10 -13 11 20.26 1.84 -10 13 12 14.74 1.75 -10 13 -12 16.90 1.94 10 -13 -12 17.01 1.75 10 13 -12 15.81 1.77 -10 -13 12 16.50 1.60 -10 -13 13 3.60 0.87 10 -13 -13 2.34 0.80 -10 13 -13 2.80 0.98 10 13 -13 2.04 0.82 10 -13 -14 109.64 4.37 10 13 -14 106.78 4.37 10 -13 -15 74.73 3.35 10 13 -15 68.52 3.26 10 -13 -16 11.89 1.28 10 13 -16 12.06 1.27 10 13 -17 -0.40 0.42 -10 -14 0 10.46 1.56 -10 14 0 13.34 1.84 -10 14 -1 14.50 1.87 -10 14 1 17.35 2.02 -10 -14 1 16.29 1.91 -10 -14 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2.37 -15 -7 6 34.27 2.39 -15 -7 7 7.86 1.23 -15 7 7 9.54 1.24 -15 -7 -7 9.18 1.32 -15 7 8 62.09 2.70 -15 -7 -8 58.64 3.02 -15 -7 8 68.47 3.25 -15 -7 9 4.84 0.96 -15 -7 -9 4.69 0.96 -15 7 10 168.79 4.69 -15 -7 -10 169.37 4.99 -15 -7 10 175.87 5.24 -15 7 11 26.79 1.63 -15 -7 -11 29.34 1.71 -15 -7 11 28.87 1.87 -15 7 12 11.79 1.11 -15 -7 12 13.52 1.21 -15 -7 13 -0.08 0.42 -15 7 13 -1.33 0.63 -15 -8 0 0.53 0.81 -15 8 1 13.10 1.35 -15 -8 1 14.12 1.45 -15 -8 -1 11.40 1.48 -15 8 2 6.53 1.04 -15 -8 2 4.81 0.98 -15 -8 -2 3.99 1.02 -15 -8 3 4.72 1.07 -15 8 3 7.83 1.15 -15 -8 3 3.92 0.85 -15 -8 -3 6.09 1.18 -15 -8 4 2.07 0.85 -15 8 4 3.18 0.91 -15 -8 4 0.14 0.55 -15 -8 -4 0.74 0.91 -15 8 5 42.29 2.15 -15 -8 5 42.38 2.06 -15 -8 -5 36.30 2.50 -15 -8 5 43.28 2.65 -15 -8 6 -0.58 0.75 -15 8 6 -0.66 0.77 -15 -8 -6 1.36 0.81 -15 -8 7 11.95 1.39 -15 8 7 9.17 1.10 -15 -8 -7 9.22 1.24 -15 8 8 15.26 1.29 -15 -8 -8 14.25 1.44 -15 -8 8 14.19 1.45 -15 -8 9 0.74 0.65 -15 8 9 -0.74 0.59 -15 -8 -9 1.06 0.69 -15 -8 10 2.53 0.71 -15 8 10 0.59 0.55 -15 -8 -10 1.89 0.69 -15 -8 11 7.37 0.93 -15 -8 -11 7.56 0.94 -15 -8 12 1.05 0.47 -15 8 12 -0.91 0.63 -15 -9 0 -0.66 0.68 -15 -9 1 0.43 0.60 -15 -9 -1 0.87 0.70 -15 -9 2 109.20 3.69 -15 -9 -2 104.72 4.01 -15 -9 3 0.97 0.77 -15 9 3 0.54 0.58 -15 -9 3 1.41 0.62 -15 -9 -3 2.50 0.85 -15 -9 4 1.38 0.62 -15 9 4 2.02 0.70 -15 -9 4 2.24 0.65 -15 -9 -4 2.84 0.83 -15 9 5 12.12 1.19 -15 -9 -5 13.95 1.48 -15 -9 5 15.95 1.55 -15 9 6 24.32 1.61 -15 -9 -6 23.92 1.84 -15 -9 6 28.64 2.01 -15 -9 7 11.54 1.26 -15 9 7 8.98 0.99 -15 -9 -7 9.27 1.17 -15 9 8 28.59 1.66 -15 -9 -8 29.19 1.91 -15 -9 9 0.38 0.54 -15 -9 -9 0.09 0.53 -15 -9 -10 56.37 2.37 -15 -9 10 59.08 2.44 -15 9 11 2.16 0.56 -15 -10 0 -0.53 0.63 -15 -10 1 20.62 1.43 -15 -10 -1 23.37 1.64 -15 -10 2 4.67 0.95 -15 -10 2 6.10 0.84 -15 -10 -2 5.49 0.90 -15 -10 3 2.34 0.74 -15 -10 3 2.01 0.54 -15 -10 -3 2.99 0.78 -15 -10 4 4.55 0.91 -15 -10 -4 4.87 0.91 -15 -10 -5 41.84 2.21 -15 -10 5 40.86 2.24 -15 -10 -6 13.54 1.31 -15 -10 6 12.57 1.23 -15 -10 7 7.13 0.95 -15 -10 -7 6.57 0.89 -15 -10 -8 12.39 1.14 -15 -10 8 12.71 1.16 -15 -10 -9 11.12 1.04 -15 -10 9 11.20 1.02 -15 -11 0 -1.07 0.56 -15 -11 1 -0.10 0.45 -15 -11 -1 -1.08 0.57 -15 -11 2 54.67 2.02 -15 -11 -2 51.93 2.22 -15 -11 3 0.01 0.54 -15 -11 -3 0.35 0.53 -15 -11 -4 15.67 1.25 -15 -11 4 15.01 1.29 -15 -11 -5 10.41 1.02 -15 -11 5 9.67 1.03 -15 -11 -6 54.33 2.28 -15 -11 6 58.54 2.36 -15 -11 -7 46.81 2.02 -16 0 0 14.40 1.48 -16 0 1 1.25 0.82 -16 0 -1 0.34 0.67 -16 0 2 172.51 5.28 -16 0 -2 168.91 5.19 -16 0 3 0.79 0.72 -16 0 -3 -0.08 0.56 -16 0 4 112.40 4.03 -16 0 -4 116.01 3.94 -16 0 5 0.36 0.63 -16 0 -5 0.09 0.54 -16 0 6 62.03 2.70 -16 0 -6 63.16 2.59 -16 0 7 -2.45 0.87 -16 0 8 -0.89 0.70 -16 0 9 0.19 0.58 -16 0 10 52.35 2.13 -16 0 11 1.62 0.61 -16 0 12 61.69 2.11 -16 1 0 0.27 0.56 -16 -1 0 0.33 0.71 -16 1 1 6.59 1.05 -16 1 -1 6.35 1.01 -16 -1 1 6.60 1.14 -16 -1 -1 5.43 1.04 -16 1 2 1.41 0.79 -16 1 -2 1.36 0.74 -16 -1 2 1.44 0.74 -16 -1 -2 0.89 0.76 -16 1 3 107.24 3.84 -16 1 -3 100.40 3.60 -16 -1 3 105.10 3.97 -16 -1 -3 102.02 3.92 -16 1 4 1.79 0.74 -16 -1 4 1.43 0.73 -16 1 -4 1.75 0.65 -16 -1 -4 1.30 0.68 -16 1 5 42.46 2.31 -16 -1 5 47.03 2.44 -16 1 -5 46.26 2.21 -16 -1 -5 46.21 2.38 -16 -1 6 2.15 0.76 -16 -1 -6 1.77 0.64 -16 1 7 49.89 2.32 -16 -1 7 43.19 2.20 -16 -1 -7 45.48 2.16 -16 1 8 2.25 0.75 -16 -1 8 -0.86 0.69 -16 1 9 2.09 0.76 -16 -1 9 -1.03 0.60 -16 1 10 3.23 0.80 -16 -1 10 2.44 0.68 -16 1 11 48.64 2.01 -16 -1 11 52.34 1.96 -16 1 12 5.39 0.73 -16 2 0 13.86 1.34 -16 -2 0 15.03 1.56 -16 2 1 4.60 0.91 -16 2 -1 4.68 0.87 -16 -2 1 4.23 0.97 -16 -2 -1 2.88 0.92 -16 2 2 2.07 0.64 -16 2 -2 2.12 0.71 -16 -2 2 2.66 0.83 -16 -2 -2 0.83 0.77 -16 2 -3 2.93 0.75 -16 -2 3 1.90 0.79 -16 -2 -3 3.20 0.84 -16 2 4 75.63 3.11 -16 2 -4 84.48 3.03 -16 -2 4 87.77 3.48 -16 -2 -4 82.50 3.51 -16 -2 5 8.33 1.10 -16 -2 -5 9.09 1.18 -16 2 6 -1.27 0.90 -16 -2 6 -0.06 0.55 -16 -2 -6 -0.05 0.55 -16 2 7 18.14 1.45 -16 -2 7 19.71 1.41 -16 -2 -7 16.47 1.38 -16 2 8 17.23 1.39 -16 -2 8 13.06 1.12 -16 2 9 15.78 1.33 -16 -2 9 9.36 0.96 -16 2 10 7.32 1.01 -16 -2 10 4.38 0.71 -16 2 11 54.86 2.17 -16 2 12 11.15 0.96 -16 3 0 22.34 1.54 -16 -3 0 27.98 2.11 -16 -3 1 22.18 1.87 -16 -3 -1 19.47 1.79 -16 3 1 14.43 1.27 -16 3 -1 15.30 1.24 -16 -3 2 0.61 0.81 -16 -3 -2 -0.77 0.78 -16 3 3 27.17 1.74 -16 3 -3 25.56 1.55 -16 -3 3 28.76 2.02 -16 -3 -3 31.25 2.21 -16 -3 4 0.13 0.59 -16 -3 -4 0.72 0.82 -16 3 5 1.73 0.67 -16 -3 -5 1.88 0.78 -16 3 6 1.83 0.77 -16 -3 6 0.93 0.60 -16 -3 -6 1.21 0.65 -16 3 7 77.20 2.94 -16 -3 7 76.14 2.86 -16 -3 -7 73.91 3.02 -16 -3 8 -1.09 0.74 -16 -3 -8 -0.03 0.49 -16 3 9 12.52 1.27 -16 -3 9 5.98 0.76 -16 -3 10 3.51 0.80 -16 3 10 4.64 0.88 -16 -3 10 3.15 0.62 -16 3 11 37.68 1.81 -16 -3 11 39.05 2.06 -16 3 12 34.76 1.65 -16 4 0 126.84 3.83 -16 -4 0 116.90 4.51 -16 4 1 0.81 0.79 -16 4 -1 0.35 0.84 -16 -4 1 3.31 0.88 -16 -4 -1 2.14 0.78 -16 4 2 60.95 2.61 -16 4 -2 60.43 2.41 -16 -4 2 61.73 3.03 -16 -4 -2 58.26 3.11 -16 4 3 5.47 0.94 -16 -4 3 6.89 1.08 -16 -4 -3 5.14 1.05 -16 4 4 26.75 1.72 -16 -4 4 28.97 1.92 -16 -4 -4 23.46 1.96 -16 4 5 7.61 1.09 -16 -4 5 6.13 0.94 -16 -4 -5 6.29 1.08 -16 4 6 68.43 2.75 -16 -4 6 63.77 2.62 -16 -4 -6 59.01 2.88 -16 -4 7 0.71 0.49 -16 -4 -7 0.06 0.60 -16 -4 8 62.69 2.39 -16 -4 -8 64.08 2.69 -16 -4 9 2.70 0.72 -16 4 9 4.58 0.93 -16 -4 9 2.15 0.53 -16 -4 -9 2.53 0.65 -16 -4 10 6.49 0.91 -16 4 10 6.76 0.95 -16 -4 11 0.73 0.59 -16 4 11 -2.12 0.73 -16 4 12 0.26 0.48 -16 5 0 0.16 0.66 -16 -5 0 0.69 0.74 -16 5 1 96.21 3.17 -16 5 -1 91.77 3.00 -16 -5 1 86.14 3.66 -16 -5 -1 79.98 3.66 -16 5 2 3.78 0.87 -16 -5 2 2.06 0.75 -16 -5 -2 2.77 0.92 -16 5 3 1.97 0.80 -16 -5 3 0.68 0.64 -16 5 4 3.11 0.94 -16 -5 4 2.24 0.72 -16 -5 -4 0.63 0.74 -16 -5 5 1.33 0.67 -16 -5 -5 0.26 0.75 -16 -5 6 3.58 0.75 -16 -5 -6 2.40 0.74 -16 -5 7 22.39 1.41 -16 -5 -7 21.31 1.67 -16 -5 8 -0.07 0.57 -16 -5 8 -1.32 0.59 -16 -5 -8 0.69 0.60 -16 -5 9 0.75 0.68 -16 5 9 -0.25 0.60 -16 -5 -9 0.64 0.51 -16 -5 10 4.30 0.81 -16 5 10 2.36 0.63 -16 5 11 29.61 1.57 -16 6 0 76.45 2.69 -16 -6 0 63.18 3.08 -16 6 1 9.89 1.20 -16 -6 1 7.15 1.10 -16 -6 -1 7.14 1.12 -16 -6 2 22.27 1.69 -16 -6 -2 18.94 1.75 -16 -6 3 7.06 0.96 -16 -6 -3 6.09 1.11 -16 -6 4 3.83 0.73 -16 -6 -4 3.46 0.87 -16 6 5 21.18 1.54 -16 -6 5 17.06 1.27 -16 6 6 20.10 1.58 -16 -6 6 17.56 1.25 -16 -6 7 6.35 1.01 -16 6 7 10.59 1.18 -16 -6 7 8.40 0.80 -16 -6 -7 8.67 1.08 -16 -6 8 12.12 1.22 -16 6 8 12.07 1.14 -16 -6 -8 11.29 1.11 -16 6 9 28.40 1.64 -16 -6 -9 33.00 1.74 -16 -6 9 29.91 1.81 -16 6 10 0.20 0.53 -16 6 11 16.19 1.16 -16 -7 0 4.72 0.92 -16 7 1 8.49 1.06 -16 -7 1 8.11 1.07 -16 -7 -1 8.02 1.09 -16 -7 2 0.18 0.57 -16 -7 -2 -0.02 0.68 -16 -7 3 0.86 0.58 -16 -7 -3 0.69 0.72 -16 7 4 5.79 1.00 -16 -7 4 7.09 0.90 -16 7 5 -0.31 0.60 -16 -7 5 0.23 0.42 -16 -7 -5 0.19 0.66 -16 7 6 -0.30 0.67 -16 -7 6 0.21 0.46 -16 -7 -6 1.04 0.60 -16 -7 7 6.73 0.95 -16 7 7 7.11 0.90 -16 -7 -7 5.01 0.83 -16 7 8 24.52 1.46 -16 -7 -8 22.44 1.50 -16 7 9 2.17 0.54 -16 -8 0 64.64 2.71 -16 -8 1 0.50 0.49 -16 -8 -1 0.74 0.58 -16 8 2 5.23 0.76 -16 -8 2 7.44 0.90 -16 -8 -2 6.70 0.96 -16 8 3 3.23 0.68 -16 -8 -3 2.71 0.74 -16 8 4 23.03 1.50 -16 -8 -4 25.89 1.75 -16 8 5 0.16 0.54 -16 -8 -5 -0.62 0.62 -16 8 6 13.63 1.18 -16 -8 -6 15.37 1.29 -16 8 7 -1.69 0.61 -16 -8 -7 0.74 0.52 -16 8 8 27.04 1.49 -16 -9 0 9.72 0.93 -16 -9 1 12.50 1.03 -16 -9 -1 13.00 1.13 -16 -9 2 -0.02 0.42 -16 -9 -2 0.40 0.48 -16 -9 -3 7.22 0.89 -16 -9 -4 -0.03 0.50 -16 -9 -5 -0.36 0.62 -16 -9 -6 8.32 0.91 -17 0 0 -0.20 0.47 -17 0 1 -0.63 0.53 -17 0 -1 0.62 0.57 -17 0 2 -0.59 0.86 -17 0 -2 1.56 0.59 -17 0 -3 0.35 0.53 -17 0 4 36.63 1.93 -17 0 -4 40.51 1.91 -17 0 5 -2.04 0.85 -17 0 -5 0.30 0.43 -17 0 6 7.25 0.95 -17 0 7 0.86 0.60 -17 0 8 2.78 0.73 -17 0 9 2.58 0.68 -17 -1 0 0.57 0.63 -17 -1 1 0.56 0.61 -17 -1 -1 1.15 0.60 -17 1 -2 -0.09 0.78 -17 -1 2 0.74 0.61 -17 -1 -2 1.64 0.63 -17 1 3 -1.85 0.95 -17 1 -3 -1.00 0.74 -17 -1 3 1.54 0.61 -17 -1 -3 1.34 0.58 -17 1 4 2.98 0.68 -17 1 -4 3.08 0.60 -17 -1 4 4.32 0.72 -17 1 5 -0.68 0.71 -17 -1 5 -2.87 0.95 -17 1 6 6.39 0.92 -17 -1 6 4.37 0.75 -17 -1 -6 6.07 0.79 -17 1 7 4.15 0.88 -17 -1 7 1.90 0.55 -17 1 8 5.29 0.86 -17 -1 8 3.22 0.72 -17 1 9 4.50 0.73 -17 -2 0 1.10 0.64 -17 2 1 2.83 0.71 -17 2 -1 3.00 0.69 -17 -2 1 7.28 1.01 -17 -2 -1 7.65 1.05 -17 2 2 -2.24 0.89 -17 2 -2 -2.53 0.97 -17 -2 2 1.32 0.69 -17 -2 -2 1.16 0.65 -17 2 3 -1.82 0.83 -17 2 -3 -2.89 0.88 -17 -2 3 1.22 0.62 -17 -2 -3 0.16 0.52 -17 -2 4 8.05 0.98 -17 -2 -4 7.65 0.99 -17 2 5 20.42 1.44 -17 -2 -5 21.61 1.41 -17 -2 6 -1.13 0.78 -17 -2 -6 0.82 0.50 -17 2 7 31.32 1.71 -17 -2 7 23.51 1.37 -17 2 8 6.76 0.91 -17 -2 8 4.02 0.65 -17 2 9 5.14 0.77 -17 3 0 -0.72 0.70 -17 -3 0 0.37 0.60 -17 3 1 -0.74 0.71 -17 3 -1 -1.08 0.74 -17 -3 1 1.44 0.69 -17 -3 -1 1.07 0.64 -17 3 2 3.25 0.75 -17 -3 2 3.86 0.80 -17 -3 -2 2.18 0.71 -17 3 3 2.23 0.72 -17 -3 3 0.63 0.57 -17 -3 -3 1.09 0.65 -17 -3 4 1.88 0.63 -17 -3 -4 0.74 0.54 -17 -3 5 -1.49 0.68 -17 -3 -5 0.57 0.51 -17 -3 6 -1.63 0.75 -17 -3 -6 0.89 0.49 -17 3 7 2.85 0.83 -17 -3 7 -1.31 0.62 -17 3 8 17.44 1.26 -17 4 0 1.13 0.73 -17 -4 0 1.09 0.62 -17 4 1 4.59 0.84 -17 4 -1 4.95 0.79 -17 -4 1 3.20 0.73 -17 -4 -1 2.27 0.70 -17 4 2 2.51 0.81 -17 -4 2 1.65 0.67 -17 -4 -2 1.80 0.68 -17 -4 3 2.84 0.66 -17 -4 -3 2.28 0.72 -17 -4 4 3.66 0.71 -17 -4 -4 1.63 0.65 -17 4 5 86.20 2.93 -17 -4 5 89.27 2.79 -17 -4 6 -0.12 0.61 -17 -4 -6 3.67 0.69 -17 4 7 22.18 1.43 -17 4 8 42.18 1.90 -17 5 0 3.58 0.80 -17 -5 0 1.11 0.65 -17 -5 1 0.66 0.54 -17 -5 -1 -0.07 0.52 -17 -5 2 0.98 0.56 -17 -5 -2 0.61 0.54 -17 -5 3 0.79 0.52 -17 -5 -3 1.49 0.66 -17 -5 4 1.68 0.51 -17 -5 -4 1.45 0.57 -17 -5 5 1.90 0.51 -17 -5 -5 1.09 0.60 -17 5 6 2.11 0.68 -17 -5 -6 0.21 0.44 -17 5 7 -0.81 0.63 -17 -6 0 0.78 0.54 -17 -6 1 61.90 2.38 -17 -6 -1 55.78 2.39 -17 -6 2 0.80 0.53 -17 -6 -2 0.06 0.50 -17 -6 3 23.16 1.32 -17 -6 -3 19.03 1.37 -17 -6 -4 12.37 1.12 -17 -6 -5 4.67 0.73 -17 -7 0 0.38 0.49 -17 -7 1 1.77 0.55 -17 -7 -1 0.72 0.48 -17 -7 -2 3.72 0.67 -17 -7 -3 0.96 0.47 0 0 0 0.00 0.00 TITL OH-100 in Pbca REM Pbca (#61 in standard setting) CELL 1.54184 14.652125 17.952049 24.007917 90.0000 90.0000 90.0000 ZERR 36.00 0.000171 0.000196 0.000261 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H O Br UNIT 288.00 324.00 36.00 36.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94078 _shelx_res_file ; OH-100.res created by SHELXL-2014/7 TITL OH-100_a.res in Pbca REM Old TITL OH-100 in Pbca #61 REM SHELXT solution in Pbca REM R1 0.092, Rweak 0.003, Alpha 0.021, Orientation as input REM Formula found by SHELXT: C32 O4 Br4 CELL 1.54184 14.652125 17.952049 24.007917 90 90 90 ZERR 32 0.000171 0.000196 0.000261 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H BR O UNIT 256 288 32 32 TEMP -173 ACTA L.S. 10 FMAP 2 PLAN 20 BOND $H CONF EQIV $1 x-1/2, -y+3/2, -z+1 HTAB O1 O31_$1 HTAB O11 O1 HTAB O21 O11 HTAB O31 O21 REM REM REM WGHT 0.031000 3.051000 FVAR 0.07626 BR1 3 0.224677 0.596536 0.780015 11.00000 0.02410 0.02111 = 0.02136 0.00205 0.00837 -0.00353 O1 4 0.464834 0.758596 0.615872 11.00000 0.01381 0.02587 = 0.01908 0.00860 -0.00140 -0.00186 H1 2 0.436050 0.775132 0.591317 11.00000 -1.50000 C1 1 0.258702 0.692350 0.687789 11.00000 0.01501 0.01476 = 0.01866 -0.00349 0.00319 0.00045 C2 1 0.300515 0.650221 0.729254 11.00000 0.01949 0.01372 = 0.01550 -0.00269 0.00435 -0.00360 C3 1 0.395360 0.643655 0.733994 11.00000 0.02121 0.01250 = 0.01394 -0.00186 -0.00331 -0.00077 C4 1 0.448840 0.681404 0.695320 11.00000 0.01150 0.01523 = 0.01868 -0.00213 -0.00122 -0.00069 AFIX 43 H4A 2 0.513471 0.678499 0.697602 11.00000 -1.20000 AFIX 0 C5 1 0.408693 0.723056 0.653648 11.00000 0.01341 0.01439 = 0.01561 0.00004 0.00132 -0.00278 C6 1 0.314698 0.728648 0.649760 11.00000 0.01889 0.01606 = 0.01413 0.00092 -0.00187 0.00212 AFIX 43 H6A 2 0.288214 0.757564 0.620828 11.00000 -1.20000 AFIX 0 C7 1 0.157397 0.699075 0.682480 11.00000 0.01622 0.03035 = 0.02375 -0.00073 0.00356 0.00054 AFIX 137 H7A 2 0.131808 0.717248 0.717661 11.00000 -1.50000 H7B 2 0.131304 0.650187 0.673744 11.00000 -1.50000 H7C 2 0.142657 0.734199 0.652554 11.00000 -1.50000 AFIX 0 C8 1 0.440074 0.595413 0.777432 11.00000 0.02435 0.02164 = 0.01982 0.00412 -0.00618 -0.00468 AFIX 137 H8A 2 0.506147 0.594437 0.771137 11.00000 -1.50000 H8B 2 0.415733 0.544679 0.774904 11.00000 -1.50000 H8C 2 0.427445 0.615723 0.814529 11.00000 -1.50000 AFIX 0 BR11 3 0.904091 0.885374 0.750123 11.00000 0.02236 0.02426 = 0.02183 -0.00253 -0.00779 -0.00606 O11 4 0.641548 0.732239 0.594698 11.00000 0.01231 0.03693 = 0.01967 -0.01026 -0.00102 -0.00309 H11 2 0.590022 0.737132 0.602595 11.00000 -1.50000 C11 1 0.727279 0.843714 0.712335 11.00000 0.02066 0.01135 = 0.01583 0.00141 0.00020 0.00244 C12 1 0.819765 0.835409 0.702154 11.00000 0.01642 0.01451 = 0.01451 0.00157 -0.00443 -0.00205 C13 1 0.854564 0.792303 0.658834 11.00000 0.01311 0.01688 = 0.01565 0.00328 -0.00167 -0.00069 C14 1 0.792347 0.757935 0.623445 11.00000 0.01662 0.01888 = 0.01358 -0.00358 0.00134 0.00091 AFIX 43 H14A 2 0.813717 0.728102 0.593477 11.00000 -1.20000 AFIX 0 C15 1 0.699384 0.766923 0.631611 11.00000 0.01418 0.01567 = 0.01390 -0.00042 -0.00233 -0.00303 C16 1 0.666441 0.808713 0.675840 11.00000 0.01214 0.01501 = 0.01631 0.00192 0.00004 0.00128 AFIX 43 H16A 2 0.602514 0.813574 0.681359 11.00000 -1.20000 AFIX 0 C17 1 0.690774 0.888938 0.760242 11.00000 0.02614 0.02234 = 0.02051 -0.00685 0.00165 0.00052 AFIX 137 H17A 2 0.714132 0.868700 0.795370 11.00000 -1.50000 H17B 2 0.623945 0.886714 0.760265 11.00000 -1.50000 H17C 2 0.710491 0.940830 0.756264 11.00000 -1.50000 AFIX 0 C18 1 0.955038 0.780103 0.650441 11.00000 0.01410 0.02740 = 0.02059 0.00215 0.00113 0.00016 AFIX 137 H18A 2 0.964617 0.747515 0.618219 11.00000 -1.50000 H18B 2 0.980999 0.756746 0.683761 11.00000 -1.50000 H18C 2 0.985056 0.828087 0.643868 11.00000 -1.50000 AFIX 0 BR21 3 0.426778 0.473894 0.390935 11.00000 0.02642 0.02282 = 0.02452 -0.00050 -0.00721 -0.00989 O21 4 0.691907 0.693700 0.491242 11.00000 0.01340 0.02088 = 0.01816 -0.00706 0.00070 -0.00342 H21 2 0.676966 0.706326 0.520040 11.00000 -1.50000 C21 1 0.477158 0.593279 0.463209 11.00000 0.01528 0.01857 = 0.01635 0.00573 -0.00059 -0.00240 C22 1 0.510053 0.543528 0.423273 11.00000 0.01962 0.01582 = 0.01700 0.00425 -0.00504 -0.00462 C23 1 0.600529 0.542325 0.405766 11.00000 0.02354 0.01425 = 0.01222 0.00143 -0.00186 0.00050 C24 1 0.660086 0.594180 0.429341 11.00000 0.01641 0.01737 = 0.01510 0.00201 0.00046 -0.00157 AFIX 43 H24A 2 0.722125 0.595343 0.417876 11.00000 -1.20000 AFIX 0 C25 1 0.629637 0.643842 0.469204 11.00000 0.01572 0.01334 = 0.01417 0.00150 -0.00496 -0.00244 C26 1 0.539436 0.643633 0.486004 11.00000 0.01445 0.01742 = 0.01562 -0.00089 -0.00085 0.00108 AFIX 43 H26A 2 0.519550 0.678185 0.513409 11.00000 -1.20000 AFIX 0 C27 1 0.378915 0.594408 0.481790 11.00000 0.01402 0.03061 = 0.02519 0.00227 -0.00002 -0.00462 AFIX 137 H27A 2 0.371193 0.631608 0.511290 11.00000 -1.50000 H27B 2 0.361956 0.545158 0.496034 11.00000 -1.50000 H27C 2 0.339715 0.607192 0.450127 11.00000 -1.50000 AFIX 0 C28 1 0.635664 0.486761 0.364049 11.00000 0.02993 0.01743 = 0.01908 -0.00355 0.00059 -0.00025 AFIX 137 H28A 2 0.699871 0.497395 0.355834 11.00000 -1.50000 H28B 2 0.599762 0.490305 0.329710 11.00000 -1.50000 H28C 2 0.630246 0.436387 0.379427 11.00000 -1.50000 AFIX 0 BR31 3 1.072514 0.467567 0.620299 11.00000 0.02599 0.02241 = 0.01663 0.00384 -0.00221 0.00797 O31 4 0.875580 0.691324 0.476602 11.00000 0.01196 0.01975 = 0.02107 0.00710 0.00135 0.00294 H31 2 0.823404 0.689670 0.479975 11.00000 -1.50000 C31 1 0.914462 0.532182 0.570802 11.00000 0.02258 0.01342 = 0.01014 -0.00200 0.00258 -0.00130 C32 1 1.009117 0.536709 0.573846 11.00000 0.02056 0.01550 = 0.01042 -0.00109 -0.00028 0.00447 C33 1 1.060147 0.590081 0.545110 11.00000 0.01626 0.01780 = 0.01326 -0.00306 -0.00084 0.00022 C34 1 1.012657 0.641332 0.512634 11.00000 0.01478 0.01471 = 0.01597 0.00016 0.00276 0.00035 AFIX 43 H34A 2 1.045127 0.678413 0.492526 11.00000 -1.20000 AFIX 0 C35 1 0.918177 0.638539 0.509480 11.00000 0.01565 0.01421 = 0.01194 -0.00013 -0.00087 0.00087 C36 1 0.869267 0.584569 0.537913 11.00000 0.01394 0.01676 = 0.01327 -0.00064 0.00050 -0.00099 AFIX 43 H36A 2 0.804627 0.583215 0.535007 11.00000 -1.20000 AFIX 0 C37 1 0.860460 0.472888 0.600692 11.00000 0.02487 0.01731 = 0.01778 0.00330 0.00262 -0.00301 AFIX 137 H37A 2 0.872371 0.476034 0.640791 11.00000 -1.50000 H37B 2 0.878709 0.423675 0.586981 11.00000 -1.50000 H37C 2 0.795205 0.480422 0.593730 11.00000 -1.50000 AFIX 0 C38 1 1.162582 0.593289 0.547225 11.00000 0.01345 0.02646 = 0.02519 -0.00158 -0.00092 0.00200 AFIX 137 H38A 2 1.184086 0.636173 0.525644 11.00000 -1.50000 H38B 2 1.187939 0.547418 0.531406 11.00000 -1.50000 H38C 2 1.182518 0.598368 0.586004 11.00000 -1.50000 AFIX 0 HKLF 4 REM OH-100_a.res in Pbca REM R1 = 0.0261 for 5342 Fo > 4sig(Fo) and 0.0323 for all 6110 data REM 381 parameters refined using 0 restraints END WGHT 0.0312 3.1251 REM Highest difference peak 0.561, deepest hole -0.427, 1-sigma level 0.076 Q1 1 0.1586 0.5937 0.7787 11.00000 0.05 0.56 Q2 1 0.8396 0.8883 0.7503 11.00000 0.05 0.55 Q3 1 0.3692 0.4814 0.3957 11.00000 0.05 0.53 Q4 1 0.2859 0.5935 0.7833 11.00000 0.05 0.53 Q5 1 1.1393 0.4686 0.6205 11.00000 0.05 0.49 Q6 1 0.9729 0.8879 0.7411 11.00000 0.05 0.48 Q7 1 1.0141 0.4601 0.6187 11.00000 0.05 0.48 Q8 1 0.4965 0.4732 0.3898 11.00000 0.05 0.46 Q9 1 0.8955 0.8649 0.7888 11.00000 0.05 0.37 Q10 1 1.0038 0.7904 0.6999 11.00000 0.05 0.36 Q11 1 0.4356 0.4287 0.4280 11.00000 0.05 0.36 Q12 1 0.2213 0.5549 0.7501 11.00000 0.05 0.34 Q13 1 0.4282 0.5987 0.4702 11.00000 0.05 0.34 Q14 1 0.2168 0.6266 0.8158 11.00000 0.05 0.33 Q15 1 0.4282 0.5006 0.3513 11.00000 0.05 0.33 Q16 1 0.9038 0.9309 0.7214 11.00000 0.05 0.31 Q17 1 0.2792 0.6846 0.7137 11.00000 0.05 0.30 Q18 1 0.8977 0.7904 0.6528 11.00000 0.05 0.30 Q19 1 0.5565 0.5442 0.4101 11.00000 0.05 0.29 Q20 1 1.0695 0.4175 0.5860 11.00000 0.05 0.28 ; _shelx_res_checksum 5233 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Br Br1 0.22468(2) 0.59654(2) 0.78001(2) 0.02219(7) Uani d 1 O O1 0.46483(12) 0.75860(10) 0.61587(8) 0.0196(4) Uani d 1 H H1 0.436(2) 0.7751(18) 0.5913(14) 0.029 Uiso d 1 C C1 0.25870(16) 0.69235(13) 0.68779(10) 0.0161(5) Uani d 1 C C2 0.30052(17) 0.65022(13) 0.72925(10) 0.0162(5) Uani d 1 C C3 0.39536(17) 0.64366(13) 0.73399(10) 0.0159(5) Uani d 1 C C4 0.44884(16) 0.68140(13) 0.69532(10) 0.0151(5) Uani d 1 H H4A 0.5135 0.6785 0.6976 0.018 Uiso calc 1 C C5 0.40869(16) 0.72306(13) 0.65365(10) 0.0145(5) Uani d 1 C C6 0.31470(16) 0.72865(13) 0.64976(10) 0.0164(5) Uani d 1 H H6A 0.2882 0.7576 0.6208 0.020 Uiso calc 1 C C7 0.15740(17) 0.69908(16) 0.68248(11) 0.0234(6) Uani d 1 H H7A 0.1318 0.7172 0.7177 0.035 Uiso calc 1 H H7B 0.1313 0.6502 0.6737 0.035 Uiso calc 1 H H7C 0.1427 0.7342 0.6526 0.035 Uiso calc 1 C C8 0.44007(18) 0.59541(14) 0.77743(11) 0.0219(5) Uani d 1 H H8A 0.5061 0.5944 0.7711 0.033 Uiso calc 1 H H8B 0.4157 0.5447 0.7749 0.033 Uiso calc 1 H H8C 0.4274 0.6157 0.8145 0.033 Uiso calc 1 Br Br11 0.90409(2) 0.88537(2) 0.75012(2) 0.02282(7) Uani d 1 O O11 0.64155(12) 0.73224(11) 0.59470(8) 0.0230(4) Uani d 1 H H11 0.590(2) 0.7371(19) 0.6026(14) 0.034 Uiso d 1 C C11 0.72728(16) 0.84371(13) 0.71234(10) 0.0159(5) Uani d 1 C C12 0.81977(16) 0.83541(13) 0.70215(10) 0.0151(5) Uani d 1 C C13 0.85456(16) 0.79230(13) 0.65883(10) 0.0152(5) Uani d 1 C C14 0.79235(16) 0.75794(14) 0.62345(10) 0.0164(5) Uani d 1 H H14A 0.8137 0.7281 0.5935 0.020 Uiso calc 1 C C15 0.69938(16) 0.76692(13) 0.63161(10) 0.0146(5) Uani d 1 C C16 0.66644(16) 0.80871(13) 0.67584(10) 0.0145(5) Uani d 1 H H16A 0.6025 0.8136 0.6814 0.017 Uiso calc 1 C C17 0.69077(19) 0.88894(15) 0.76024(11) 0.0230(6) Uani d 1 H H17A 0.7141 0.8687 0.7954 0.034 Uiso calc 1 H H17B 0.6239 0.8867 0.7603 0.034 Uiso calc 1 H H17C 0.7105 0.9408 0.7563 0.034 Uiso calc 1 C C18 0.95504(16) 0.78010(15) 0.65044(11) 0.0207(5) Uani d 1 H H18A 0.9646 0.7475 0.6182 0.031 Uiso calc 1 H H18B 0.9810 0.7567 0.6838 0.031 Uiso calc 1 H H18C 0.9851 0.8281 0.6439 0.031 Uiso calc 1 Br Br21 0.42678(2) 0.47389(2) 0.39094(2) 0.02459(7) Uani d 1 O O21 0.69191(12) 0.69370(10) 0.49124(7) 0.0175(4) Uani d 1 H H21 0.677(2) 0.7063(18) 0.5200(13) 0.026 Uiso d 1 C C21 0.47716(16) 0.59328(14) 0.46321(10) 0.0167(5) Uani d 1 C C22 0.51005(17) 0.54353(13) 0.42327(10) 0.0175(5) Uani d 1 C C23 0.60053(17) 0.54233(13) 0.40577(10) 0.0167(5) Uani d 1 C C24 0.66009(17) 0.59418(13) 0.42934(10) 0.0163(5) Uani d 1 H H24A 0.7221 0.5953 0.4179 0.020 Uiso calc 1 C C25 0.62964(16) 0.64384(13) 0.46920(10) 0.0144(5) Uani d 1 C C26 0.53944(16) 0.64363(13) 0.48600(10) 0.0158(5) Uani d 1 H H26A 0.5195 0.6782 0.5134 0.019 Uiso calc 1 C C27 0.37892(17) 0.59441(16) 0.48179(11) 0.0233(6) Uani d 1 H H27A 0.3712 0.6316 0.5113 0.035 Uiso calc 1 H H27B 0.3620 0.5452 0.4960 0.035 Uiso calc 1 H H27C 0.3397 0.6072 0.4501 0.035 Uiso calc 1 C C28 0.63566(19) 0.48676(14) 0.36405(11) 0.0221(5) Uani d 1 H H28A 0.6999 0.4974 0.3558 0.033 Uiso calc 1 H H28B 0.5998 0.4903 0.3297 0.033 Uiso calc 1 H H28C 0.6302 0.4364 0.3794 0.033 Uiso calc 1 Br Br31 1.07251(2) 0.46757(2) 0.62030(2) 0.02168(7) Uani d 1 O O31 0.87558(12) 0.69132(10) 0.47660(7) 0.0176(4) Uani d 1 H H31 0.823(2) 0.6897(17) 0.4800(13) 0.026 Uiso d 1 C C31 0.91446(17) 0.53218(13) 0.57080(10) 0.0154(5) Uani d 1 C C32 1.00912(17) 0.53671(13) 0.57385(10) 0.0155(5) Uani d 1 C C33 1.06015(16) 0.59008(14) 0.54511(10) 0.0158(5) Uani d 1 C C34 1.01266(16) 0.64133(13) 0.51263(10) 0.0152(5) Uani d 1 H H34A 1.0451 0.6784 0.4925 0.018 Uiso calc 1 C C35 0.91818(16) 0.63854(13) 0.50948(10) 0.0139(5) Uani d 1 C C36 0.86927(16) 0.58457(13) 0.53791(10) 0.0147(5) Uani d 1 H H36A 0.8046 0.5832 0.5350 0.018 Uiso calc 1 C C37 0.86046(18) 0.47289(13) 0.60069(11) 0.0200(5) Uani d 1 H H37A 0.8724 0.4760 0.6408 0.030 Uiso calc 1 H H37B 0.8787 0.4237 0.5870 0.030 Uiso calc 1 H H37C 0.7952 0.4804 0.5937 0.030 Uiso calc 1 C C38 1.16258(16) 0.59329(15) 0.54722(11) 0.0217(5) Uani d 1 H H38A 1.1841 0.6362 0.5256 0.033 Uiso calc 1 H H38B 1.1879 0.5474 0.5314 0.033 Uiso calc 1 H H38C 1.1825 0.5984 0.5860 0.033 Uiso calc 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 0.02410(15) 0.02111(14) 0.02136(14) -0.00353(10) 0.00837(10) 0.00205(10) O1 0.0138(9) 0.0259(10) 0.0191(9) -0.0019(7) -0.0014(7) 0.0086(7) C1 0.0150(12) 0.0148(11) 0.0187(12) 0.0004(9) 0.0032(9) -0.0035(9) C2 0.0195(12) 0.0137(11) 0.0155(11) -0.0036(9) 0.0044(9) -0.0027(9) C3 0.0212(13) 0.0125(11) 0.0139(11) -0.0008(9) -0.0033(9) -0.0019(9) C4 0.0115(11) 0.0152(11) 0.0187(12) -0.0007(9) -0.0012(9) -0.0021(9) C5 0.0134(11) 0.0144(11) 0.0156(11) -0.0028(9) 0.0013(9) 0.0000(9) C6 0.0189(12) 0.0161(12) 0.0141(11) 0.0021(9) -0.0019(9) 0.0009(9) C7 0.0162(13) 0.0303(15) 0.0238(13) 0.0005(11) 0.0036(10) -0.0007(11) C8 0.0244(14) 0.0216(13) 0.0198(13) -0.0047(10) -0.0062(10) 0.0041(11) Br11 0.02236(14) 0.02426(14) 0.02183(14) -0.00606(10) -0.00779(10) -0.00253(11) O11 0.0123(9) 0.0369(11) 0.0197(9) -0.0031(8) -0.0010(7) -0.0103(8) C11 0.0207(13) 0.0113(11) 0.0158(11) 0.0024(9) 0.0002(9) 0.0014(9) C12 0.0164(12) 0.0145(11) 0.0145(11) -0.0021(9) -0.0044(9) 0.0016(9) C13 0.0131(12) 0.0169(12) 0.0156(11) -0.0007(9) -0.0017(9) 0.0033(9) C14 0.0166(12) 0.0189(12) 0.0136(11) 0.0009(9) 0.0013(9) -0.0036(9) C15 0.0142(12) 0.0157(11) 0.0139(11) -0.0030(9) -0.0023(9) -0.0004(9) C16 0.0121(11) 0.0150(11) 0.0163(11) 0.0013(9) 0.0000(9) 0.0019(9) C17 0.0261(14) 0.0223(13) 0.0205(13) 0.0005(11) 0.0016(11) -0.0068(10) C18 0.0141(12) 0.0274(13) 0.0206(13) 0.0002(10) 0.0011(10) 0.0021(10) Br21 0.02642(15) 0.02282(14) 0.02452(15) -0.00989(11) -0.00721(11) -0.00050(11) O21 0.0134(8) 0.0209(9) 0.0182(9) -0.0034(7) 0.0007(7) -0.0071(7) C21 0.0153(12) 0.0186(12) 0.0163(12) -0.0024(9) -0.0006(9) 0.0057(10) C22 0.0196(13) 0.0158(11) 0.0170(12) -0.0046(9) -0.0050(10) 0.0043(9) C23 0.0235(13) 0.0142(11) 0.0122(11) 0.0005(10) -0.0019(10) 0.0014(9) C24 0.0164(12) 0.0174(12) 0.0151(11) -0.0016(9) 0.0005(9) 0.0020(9) C25 0.0157(12) 0.0133(11) 0.0142(11) -0.0024(9) -0.0050(9) 0.0015(9) C26 0.0145(12) 0.0174(11) 0.0156(11) 0.0011(9) -0.0008(9) -0.0009(9) C27 0.0140(13) 0.0306(14) 0.0252(14) -0.0046(10) 0.0000(10) 0.0023(11) C28 0.0299(15) 0.0174(12) 0.0191(13) -0.0002(11) 0.0006(11) -0.0035(10) Br31 0.02599(15) 0.02241(14) 0.01663(13) 0.00797(10) -0.00221(10) 0.00384(10) O31 0.0120(8) 0.0197(9) 0.0211(9) 0.0029(7) 0.0013(7) 0.0071(7) C31 0.0226(13) 0.0134(11) 0.0101(11) -0.0013(9) 0.0026(9) -0.0020(9) C32 0.0206(12) 0.0155(12) 0.0104(11) 0.0045(9) -0.0003(9) -0.0011(9) C33 0.0163(12) 0.0178(12) 0.0133(11) 0.0002(9) -0.0008(9) -0.0031(9) C34 0.0148(12) 0.0147(11) 0.0160(11) 0.0003(9) 0.0028(9) 0.0002(9) C35 0.0156(12) 0.0142(11) 0.0119(11) 0.0009(9) -0.0009(9) -0.0001(9) C36 0.0139(12) 0.0168(12) 0.0133(11) -0.0010(9) 0.0005(9) -0.0006(9) C37 0.0249(14) 0.0173(12) 0.0178(12) -0.0030(10) 0.0026(10) 0.0033(10) C38 0.0135(12) 0.0265(14) 0.0252(14) 0.0020(10) -0.0009(10) -0.0016(11) 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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C5 O1 H1 110(2) C6 C1 C2 117.7(2) C6 C1 C7 119.5(2) C2 C1 C7 122.8(2) C1 C2 C3 122.7(2) C1 C2 Br1 118.31(18) C3 C2 Br1 118.90(18) C4 C3 C2 117.7(2) C4 C3 C8 119.8(2) C2 C3 C8 122.5(2) C5 C4 C3 120.5(2) C5 C4 H4A 119.8 C3 C4 H4A 119.8 C4 C5 O1 118.2(2) C4 C5 C6 120.8(2) O1 C5 C6 121.0(2) C5 C6 C1 120.6(2) C5 C6 H6A 119.7 C1 C6 H6A 119.7 C1 C7 H7A 109.5 C1 C7 H7B 109.5 H7A C7 H7B 109.5 C1 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 C3 C8 H8A 109.5 C3 C8 H8B 109.5 H8A C8 H8B 109.5 C3 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C15 O11 H11 113(3) C12 C11 C16 117.7(2) C12 C11 C17 122.7(2) C16 C11 C17 119.6(2) C11 C12 C13 123.3(2) C11 C12 Br11 118.38(18) C13 C12 Br11 118.27(18) C14 C13 C12 117.6(2) C14 C13 C18 119.7(2) C12 C13 C18 122.7(2) C15 C14 C13 120.4(2) C15 C14 H14A 119.8 C13 C14 H14A 119.8 O11 C15 C14 117.5(2) O11 C15 C16 121.6(2) C14 C15 C16 120.9(2) C15 C16 C11 120.0(2) C15 C16 H16A 120.0 C11 C16 H16A 120.0 C11 C17 H17A 109.5 C11 C17 H17B 109.5 H17A C17 H17B 109.5 C11 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C13 C18 H18A 109.5 C13 C18 H18B 109.5 H18A C18 H18B 109.5 C13 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C25 O21 H21 111(2) C22 C21 C26 117.2(2) C22 C21 C27 122.8(2) C26 C21 C27 120.0(2) C23 C22 C21 123.1(2) C23 C22 Br21 118.39(19) C21 C22 Br21 118.48(18) C22 C23 C24 117.6(2) C22 C23 C28 122.5(2) C24 C23 C28 119.9(2) C25 C24 C23 120.6(2) C25 C24 H24A 119.7 C23 C24 H24A 119.7 C26 C25 C24 120.6(2) C26 C25 O21 121.4(2) C24 C25 O21 118.0(2) C25 C26 C21 120.8(2) C25 C26 H26A 119.6 C21 C26 H26A 119.6 C21 C27 H27A 109.5 C21 C27 H27B 109.5 H27A C27 H27B 109.5 C21 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C23 C28 H28A 109.5 C23 C28 H28B 109.5 H28A C28 H28B 109.5 C23 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C35 O31 H31 111(2) C32 C31 C36 117.6(2) C32 C31 C37 122.6(2) C36 C31 C37 119.7(2) C31 C32 C33 123.2(2) C31 C32 Br31 118.53(18) C33 C32 Br31 118.27(18) C34 C33 C32 117.5(2) C34 C33 C38 119.5(2) C32 C33 C38 123.0(2) C35 C34 C33 120.4(2) C35 C34 H34A 119.8 C33 C34 H34A 119.8 O31 C35 C36 121.8(2) O31 C35 C34 117.2(2) C36 C35 C34 121.0(2) C35 C36 C31 120.3(2) C35 C36 H36A 119.8 C31 C36 H36A 119.8 C31 C37 H37A 109.5 C31 C37 H37B 109.5 H37A C37 H37B 109.5 C31 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C33 C38 H38A 109.5 C33 C38 H38B 109.5 H38A C38 H38B 109.5 C33 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C2 1.910(2) O1 C5 1.381(3) O1 H1 0.78(3) C1 C6 1.390(3) C1 C2 1.392(3) C1 C7 1.495(3) C2 C3 1.399(3) C3 C4 1.391(3) C3 C8 1.506(3) C4 C5 1.381(3) C4 H4A 0.9500 C5 C6 1.384(3) C6 H6A 0.9500 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 Br11 C12 1.912(2) O11 C15 1.375(3) O11 H11 0.78(3) C11 C12 1.385(3) C11 C16 1.399(3) C11 C17 1.506(3) C12 C13 1.393(3) C13 C14 1.391(3) C13 C18 1.502(3) C14 C15 1.386(3) C14 H14A 0.9500 C15 C16 1.387(3) C16 H16A 0.9500 C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800 C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 Br21 C22 1.912(2) O21 C25 1.383(3) O21 H21 0.76(3) C21 C22 1.396(4) C21 C26 1.396(3) C21 C27 1.507(3) C22 C23 1.391(4) C23 C24 1.396(3) C23 C28 1.504(3) C24 C25 1.382(3) C24 H24A 0.9500 C25 C26 1.382(3) C26 H26A 0.9500 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 Br31 C32 1.910(2) O31 C35 1.382(3) O31 H31 0.77(3) C31 C32 1.391(3) C31 C36 1.395(3) C31 C37 1.508(3) C32 C33 1.398(3) C33 C34 1.392(3) C33 C38 1.503(3) C34 C35 1.387(3) C34 H34A 0.9500 C35 C36 1.385(3) C36 H36A 0.9500 C37 H37A 0.9800 C37 H37B 0.9800 C37 H37C 0.9800 C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 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 _geom_hbond_publ_flag O11 H11 O1 . 0.78(3) 1.90(3) 2.681(3) 173(4) yes O21 H21 O11 . 0.76(3) 1.92(3) 2.682(3) 176(3) yes O31 H31 O21 . 0.77(3) 1.95(3) 2.714(2) 175(3) yes O1 H1 O31 4_466 0.78(3) 1.95(3) 2.729(3) 172(3) yes 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 C6 C1 C2 C3 0.3(4) C7 C1 C2 C3 179.6(2) C6 C1 C2 Br1 -177.41(17) C7 C1 C2 Br1 1.9(3) C1 C2 C3 C4 0.2(4) Br1 C2 C3 C4 177.91(17) C1 C2 C3 C8 -177.3(2) Br1 C2 C3 C8 0.4(3) C2 C3 C4 C5 -0.6(3) C8 C3 C4 C5 177.0(2) C3 C4 C5 O1 -179.1(2) C3 C4 C5 C6 0.6(4) C4 C5 C6 C1 0.0(4) O1 C5 C6 C1 179.6(2) C2 C1 C6 C5 -0.4(3) C7 C1 C6 C5 -179.7(2) C16 C11 C12 C13 -2.2(4) C17 C11 C12 C13 178.4(2) C16 C11 C12 Br11 178.05(17) C17 C11 C12 Br11 -1.4(3) C11 C12 C13 C14 1.9(4) Br11 C12 C13 C14 -178.34(18) C11 C12 C13 C18 -176.2(2) Br11 C12 C13 C18 3.6(3) C12 C13 C14 C15 0.0(4) C18 C13 C14 C15 178.2(2) C13 C14 C15 O11 179.2(2) C13 C14 C15 C16 -1.6(4) O11 C15 C16 C11 -179.5(2) C14 C15 C16 C11 1.3(4) C12 C11 C16 C15 0.6(3) C17 C11 C16 C15 -180.0(2) C26 C21 C22 C23 0.0(4) C27 C21 C22 C23 179.8(2) C26 C21 C22 Br21 -179.83(17) C27 C21 C22 Br21 -0.1(3) C21 C22 C23 C24 -0.6(4) Br21 C22 C23 C24 179.23(17) C21 C22 C23 C28 178.0(2) Br21 C22 C23 C28 -2.2(3) C22 C23 C24 C25 1.0(3) C28 C23 C24 C25 -177.7(2) C23 C24 C25 C26 -0.7(4) C23 C24 C25 O21 179.7(2) C24 C25 C26 C21 0.1(4) O21 C25 C26 C21 179.6(2) C22 C21 C26 C25 0.3(3) C27 C21 C26 C25 -179.5(2) C36 C31 C32 C33 -1.0(4) C37 C31 C32 C33 178.1(2) C36 C31 C32 Br31 178.17(17) C37 C31 C32 Br31 -2.7(3) C31 C32 C33 C34 0.8(4) Br31 C32 C33 C34 -178.28(17) C31 C32 C33 C38 -178.1(2) Br31 C32 C33 C38 2.7(3) C32 C33 C34 C35 0.0(3) C38 C33 C34 C35 179.0(2) C33 C34 C35 O31 179.8(2) C33 C34 C35 C36 -0.7(4) O31 C35 C36 C31 -179.9(2) C34 C35 C36 C31 0.6(4) C32 C31 C36 C35 0.2(3) C37 C31 C36 C35 -178.9(2) _cod_database_fobs_code 2241938