#------------------------------------------------------------------------------ #$Date: 2023-12-05 06:11:50 +0200 (Tue, 05 Dec 2023) $ #$Revision: 288030 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247832.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7247832 loop_ _publ_author_name 'Ragupathi, Ayyakkannu' 'Charpe, Vaibhav Pramod' 'Hwu, Jih Ru' 'Hwang, Kuo Chu' _publ_section_title ; Oxidative destruction of chlorinated persistent organic pollutants by hydroxyl radicals via ozone and UV light irradiation ; _journal_issue 23 _journal_name_full 'Green Chemistry' _journal_page_first 9695 _journal_page_last 9704 _journal_paper_doi 10.1039/D3GC02365F _journal_volume 25 _journal_year 2023 _chemical_formula_sum 'C4 H9 O11' _chemical_formula_weight 233.11 _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 difmap _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2023-09-14 deposited with the CCDC. 2023-10-02 downloaded from the CCDC. ; _cell_angle_alpha 94.218(2) _cell_angle_beta 100.280(2) _cell_angle_gamma 97.907(2) _cell_formula_units_Z 2 _cell_length_a 6.3450(6) _cell_length_b 7.2323(7) _cell_length_c 10.5606(10) _cell_measurement_reflns_used 3406 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.3473 _cell_measurement_theta_min 2.8580 _cell_volume 469.90(8) _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_collection 'APEX2 (Bruker AXS, 2010)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0185 _diffrn_reflns_av_unetI/netI 0.0172 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 7231 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.407 _diffrn_reflns_theta_min 1.970 _exptl_absorpt_coefficient_mu 0.174 _exptl_absorpt_correction_T_max 0.9485 _exptl_absorpt_correction_T_min 0.8899 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/4 (Bruker AXS Inc.)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.648 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description tabullar _exptl_crystal_F_000 242 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.543 _refine_diff_density_min -0.423 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1906 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0535 _refine_ls_R_factor_gt 0.0461 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1211 _refine_ls_wR_factor_ref 0.1274 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1635 _reflns_number_total 1906 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3gc02365f2.cif _cod_data_source_block mo_150605_0m_a _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7247832 _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. ; _shelxl_version_number 2014/6 _shelx_res_file ; TITL mo_150605_0m_a.res in P-1 CELL 0.71073 6.3450 7.2323 10.5606 94.218 100.280 97.907 ZERR 2.000 0.0006 0.0007 0.0010 0.002 0.002 0.002 LATT 1 SFAC C H O UNIT 8 18 22 L.S. 4 ACTA BOND $H FMAP 2 PLAN 5 TEMP -173.000 WGHT 0.058700 0.431600 FVAR 1.95693 C1 1 0.755530 0.323850 0.578047 11.00000 0.02848 0.02383 = 0.01999 0.00552 0.00307 0.00413 C2 1 0.724964 0.436283 0.457999 11.00000 0.02735 0.02436 = 0.02115 0.00694 0.00290 0.00476 C3 1 0.581337 1.009300 0.064242 11.00000 0.02735 0.02420 = 0.02172 0.00378 0.00120 0.00515 C4 1 0.493387 0.452539 0.062959 11.00000 0.03084 0.02021 = 0.01895 0.00401 0.00330 0.00325 O1 3 0.726737 0.153902 0.567631 11.00000 0.05599 0.02184 = 0.02475 0.00661 0.00214 0.00259 O2 3 0.815804 0.430179 0.686181 11.00000 0.07002 0.02595 = 0.01843 0.00424 0.00013 0.00713 O3 3 0.761954 0.609051 0.477502 11.00000 0.06214 0.02156 = 0.02401 0.00645 0.00354 0.00515 O4 3 0.666839 0.337706 0.351434 11.00000 0.05520 0.02802 = 0.01845 0.00434 -0.00180 0.00067 O5 3 0.501724 0.923138 0.151925 11.00000 0.03124 0.04434 = 0.02313 0.01228 0.00022 -0.00076 O6 3 0.761713 1.097748 0.076117 11.00000 0.02789 0.04111 = 0.02749 0.00925 -0.00217 -0.00358 O7 3 0.338481 0.335116 0.067979 11.00000 0.03391 0.03440 = 0.02409 0.00999 0.00356 -0.00526 O8 3 0.657650 0.510036 0.153623 11.00000 0.04086 0.03476 = 0.02260 0.01179 -0.00542 -0.00811 O9 3 0.943908 0.254018 0.874469 11.00000 0.03343 0.06200 = 0.03226 0.02326 -0.00285 -0.00848 O10 3 0.842109 0.844970 0.724439 11.00000 0.05241 0.03948 = 0.03814 0.00631 0.00920 0.00095 O11 3 0.767794 0.928948 0.354406 11.00000 0.04319 0.02997 = 0.02271 0.00795 0.00307 0.00758 AFIX 1 H8 2 0.771900 0.841600 0.382000 11.00000 0.05000 H9 2 0.750700 1.009600 0.417100 11.00000 0.05000 H4 2 0.875000 0.197200 0.924500 11.00000 0.05000 H6 2 0.749400 0.787900 0.781300 11.00000 0.05000 H5 2 1.078500 0.288500 0.918900 11.00000 0.05000 H7 2 0.827900 0.750000 0.644500 11.00000 0.05000 H2 2 0.602400 0.932500 0.232600 11.00000 0.05000 H1 2 0.858000 0.356000 0.752200 11.00000 0.05000 H3 2 0.654300 0.443500 0.221000 11.00000 0.05000 AFIX 0 HKLF 4 REM mo_150605_0m_a.res in P-1 REM R1 = 0.0461 for 1635 Fo > 4sig(Fo) and 0.0535 for all 1906 data REM 136 parameters refined using 0 restraints END WGHT 0.0587 0.4316 REM Highest difference peak 0.543, deepest hole -0.423, 1-sigma level 0.056 Q1 1 0.9984 0.8785 0.7783 11.00000 0.05 0.54 Q2 1 0.7954 0.9614 0.6882 11.00000 0.05 0.47 Q3 1 0.9276 0.3588 0.9158 11.00000 0.05 0.38 Q4 1 0.7430 0.3787 0.5157 11.00000 0.05 0.36 Q5 1 0.5000 0.5000 0.0000 10.50000 0.05 0.32 ; _shelx_res_checksum 27977 _shelx_hkl_file ; -1 0 0 2538.05 36.04 -1 0 0 2618.90 36.05 1 0 0 2668.47 36.11 1 0 0 2672.51 37.40 1 0 0 2584.51 36.75 1 0 0 2695.46 36.17 1 0 0 2655.27 36.14 -3 0 0 6.05 1.81 -3 0 0 2.90 1.74 -3 0 0 4.92 2.01 -3 0 0 5.75 2.13 3 0 0 4.10 1.90 3 0 0 3.19 1.50 -4 0 0 1775.87 33.62 -4 0 0 1737.45 30.69 -4 0 0 1702.16 33.87 -4 0 0 1764.58 31.02 4 0 0 1735.02 30.97 4 0 0 1790.37 33.92 4 0 0 1735.51 30.97 -5 0 0 91.61 7.51 -5 0 0 98.52 7.89 5 0 0 85.80 6.58 -6 0 0 5.07 3.65 -6 0 0 -1.30 2.65 6 0 0 4.28 2.83 6 0 0 0.74 2.94 -7 0 0 127.68 12.23 -7 0 0 109.87 9.58 7 0 0 127.61 12.40 7 -1 0 62.32 6.90 7 -1 0 71.32 9.01 -7 1 0 50.99 8.16 6 -1 0 222.70 10.20 6 -1 0 221.23 12.49 -6 1 0 216.78 12.44 5 -1 0 91.44 8.37 5 -1 0 88.72 6.17 5 -1 0 90.31 6.49 -5 1 0 94.47 8.68 -5 1 0 70.78 6.19 4 -1 0 -2.36 1.56 4 -1 0 -1.74 1.63 4 -1 0 -4.66 1.84 4 -1 0 -2.11 1.90 -4 1 0 3.12 2.58 -4 1 0 -4.42 1.56 3 -1 0 953.58 17.65 3 -1 0 953.79 19.42 3 -1 0 954.08 17.65 3 -1 0 951.96 20.24 -3 1 0 905.94 19.42 -3 1 0 942.16 18.09 2 -1 0 623.02 11.42 2 -1 0 617.13 12.59 2 -1 0 628.12 13.24 2 -1 0 639.61 11.44 -2 1 0 610.76 12.81 1 -1 0 564.77 10.78 1 -1 0 559.38 7.95 1 -1 0 550.16 7.94 1 -1 0 569.47 9.77 1 -1 0 564.42 9.37 -1 1 0 558.51 9.55 0 -1 0 565.66 10.22 -1 -1 0 1374.62 20.40 -1 -1 0 1352.67 19.07 -1 -1 0 1403.84 19.06 -1 -1 0 1375.57 20.27 -1 -1 0 1376.58 20.48 -1 -1 0 1365.95 20.98 1 1 0 1353.29 20.76 -2 -1 0 658.86 12.12 -2 -1 0 665.33 13.45 -2 -1 0 639.10 11.95 -2 -1 0 669.21 14.18 2 1 0 655.53 13.75 -3 -1 0 1977.44 33.52 -3 -1 0 1993.03 31.27 -3 -1 0 1992.26 31.33 -3 -1 0 1937.31 34.68 3 1 0 1878.09 32.19 3 1 0 1971.37 34.33 -4 -1 0 1215.18 23.53 -4 -1 0 1271.85 23.70 -4 -1 0 1216.41 26.03 4 1 0 1262.92 24.78 4 1 0 1285.03 27.40 4 1 0 1241.22 24.86 -5 -1 0 802.84 22.04 -5 -1 0 809.76 19.16 -5 -1 0 794.93 23.04 -5 -1 0 826.59 19.21 5 1 0 800.34 22.95 -6 -1 0 142.73 8.45 -6 -1 0 145.88 10.24 6 1 0 138.45 10.49 -7 -1 0 -0.36 3.17 -7 -1 0 0.38 3.47 -7 -1 0 -0.25 2.68 7 1 0 2.63 4.06 7 -2 0 5.48 3.01 7 -2 0 1.02 3.73 -7 2 0 -0.91 3.42 6 -2 0 0.31 2.84 6 -2 0 -0.46 1.96 6 -2 0 2.34 2.35 -6 2 0 0.16 2.92 5 -2 0 40.21 5.62 5 -2 0 43.06 4.48 5 -2 0 33.56 4.14 -5 2 0 33.72 5.18 4 -2 0 12.31 2.42 4 -2 0 9.12 2.94 4 -2 0 11.24 2.99 4 -2 0 9.61 2.20 -4 2 0 14.32 3.53 3 -2 0 346.68 10.83 3 -2 0 366.69 8.00 3 -2 0 357.48 8.02 3 -2 0 345.12 9.83 -3 2 0 342.03 10.49 2 -2 0 554.94 11.91 2 -2 0 548.03 10.63 2 -2 0 531.53 13.21 -2 2 0 545.19 11.48 1 -2 0 2908.48 38.98 1 -2 0 2903.93 44.19 -1 2 0 2830.77 38.81 -1 2 0 2913.83 38.93 0 -2 0 2410.92 37.15 -1 -2 0 4689.98 63.99 -1 -2 0 4647.55 66.14 1 2 0 4739.95 63.83 -2 -2 0 1251.46 22.63 -2 -2 0 1232.75 20.88 -2 -2 0 1233.25 20.50 -2 -2 0 1253.07 21.20 2 2 0 1223.75 22.11 -3 -2 0 1079.04 23.14 -3 -2 0 1093.23 21.27 -3 -2 0 1077.02 18.17 -3 -2 0 1067.37 20.80 -3 -2 0 1095.79 19.07 -3 -2 0 1088.11 18.31 3 2 0 1075.50 22.74 -4 -2 0 578.56 13.22 -4 -2 0 566.57 17.43 -4 -2 0 555.28 15.23 -4 -2 0 565.57 11.73 -4 -2 0 570.31 15.85 -4 -2 0 560.47 12.95 4 2 0 596.19 17.48 -5 -2 0 78.13 7.39 -5 -2 0 77.65 5.38 -5 -2 0 73.82 8.30 -5 -2 0 90.07 5.72 -5 -2 0 85.96 8.00 5 2 0 69.03 7.97 -6 -2 0 5.28 3.52 -6 -2 0 6.38 2.80 -6 -2 0 5.08 3.26 -6 -2 0 12.92 3.22 6 2 0 10.82 4.61 -7 -2 0 8.10 4.59 -7 -2 0 12.42 4.48 -7 -2 0 6.47 2.93 7 2 0 8.02 4.88 7 -3 0 -0.72 1.77 7 -3 0 0.32 2.02 -7 3 0 0.98 3.55 6 -3 0 6.55 2.11 6 -3 0 0.90 1.66 -6 3 0 4.70 3.41 5 -3 0 171.38 8.77 5 -3 0 162.90 5.82 5 -3 0 182.44 5.95 -5 3 0 153.91 9.54 4 -3 0 6.12 2.28 4 -3 0 -0.25 1.84 -4 3 0 2.97 2.43 3 -3 0 958.29 22.47 3 -3 0 968.75 17.41 3 -3 0 964.72 20.21 -3 3 0 957.33 19.64 2 -3 0 60.83 3.51 2 -3 0 70.99 5.50 -2 3 0 63.25 3.45 1 -3 0 473.62 13.35 0 -3 0 22.78 3.37 -1 -3 0 166.25 4.88 -1 -3 0 152.91 7.00 1 3 0 150.41 4.62 1 3 0 162.71 4.66 -2 -3 0 10.11 2.23 -2 -3 0 10.55 2.45 -2 -3 0 11.62 1.49 2 3 0 10.07 2.33 -3 -3 0 5.54 2.51 -3 -3 0 13.75 2.68 -3 -3 0 11.28 2.34 -3 -3 0 10.58 2.53 3 3 0 15.06 3.21 -4 -3 0 80.43 5.68 -4 -3 0 81.96 5.98 -4 -3 0 83.22 5.04 -4 -3 0 91.41 8.94 4 3 0 83.90 7.87 -5 -3 0 6.01 2.64 -5 -3 0 2.02 2.97 5 3 0 3.63 3.25 -6 -3 0 134.48 5.48 -6 -3 0 143.47 9.01 -6 -3 0 139.06 5.54 6 3 0 154.52 11.50 -7 4 0 -0.41 3.54 -6 4 0 2.20 3.21 5 -4 0 0.89 2.58 -5 4 0 6.91 3.41 4 -4 0 206.20 9.80 -4 4 0 216.93 9.63 3 -4 0 -0.34 2.61 3 -4 0 0.87 1.54 -3 4 0 0.24 1.58 2 -4 0 2740.11 40.53 2 -4 0 2780.58 49.20 -2 4 0 2778.80 40.18 -2 4 0 2753.31 40.20 1 -4 0 101.90 6.91 0 -4 0 1324.95 28.00 -1 -4 0 129.44 7.51 -1 -4 0 119.58 4.47 1 4 0 131.98 4.48 1 4 0 133.79 4.46 -2 -4 0 2070.21 37.24 -2 -4 0 2035.19 34.36 2 4 0 2036.00 33.89 -3 -4 0 244.00 10.46 -3 -4 0 264.01 6.01 -3 -4 0 252.51 5.97 -3 -4 0 250.01 9.98 3 4 0 254.25 10.44 -4 -4 0 320.64 9.42 -4 -4 0 316.07 10.88 -4 -4 0 320.59 13.71 4 4 0 327.84 13.55 -5 -4 0 -0.99 2.68 -5 -4 0 -0.07 2.08 5 4 0 -1.43 3.07 -6 -4 0 3.36 2.52 6 4 0 1.63 3.42 -7 5 0 23.27 5.82 -6 5 0 32.22 5.94 5 -5 0 179.04 10.45 -5 5 0 179.58 10.12 4 -5 0 7.06 3.89 4 -5 0 6.17 2.84 -4 5 0 0.50 2.39 3 -5 0 534.65 19.06 3 -5 0 526.12 13.84 -3 5 0 543.82 13.47 2 -5 0 223.21 11.92 2 -5 0 221.63 6.48 -2 5 0 230.76 6.39 -2 5 0 230.35 6.37 1 -5 0 130.76 9.16 0 -5 0 205.27 10.82 -1 -5 0 141.07 8.98 -1 -5 0 134.62 5.15 1 5 0 134.88 3.57 1 5 0 129.00 4.95 1 5 0 136.43 4.95 -2 -5 0 280.09 12.28 -2 -5 0 288.16 9.90 2 5 0 300.05 9.80 -3 -5 0 12.69 3.73 -3 -5 0 10.07 3.14 3 5 0 11.31 3.31 -4 -5 0 35.44 5.66 -4 -5 0 40.44 5.49 4 5 0 39.93 6.00 -5 -5 0 4.86 3.39 5 5 0 -0.13 2.86 -6 6 0 26.87 5.76 5 -6 0 77.67 7.91 -5 6 0 76.56 7.73 4 -6 0 430.83 19.09 4 -6 0 394.23 13.73 -4 6 0 414.25 13.51 3 -6 0 1.34 1.76 3 -6 0 -0.10 3.58 -3 6 0 13.19 2.81 2 -6 0 -1.48 2.79 -2 6 0 0.97 1.17 1 -6 0 36.20 6.32 0 -6 0 28.46 5.91 -1 -6 0 942.48 26.15 -1 -6 0 920.30 17.49 1 6 0 906.41 17.13 -2 -6 0 115.63 6.67 -2 -6 0 133.07 9.51 2 6 0 119.60 6.65 -3 -6 0 1234.07 30.08 -3 -6 0 1200.80 27.53 3 6 0 1208.17 27.27 -4 -6 0 325.47 14.91 4 6 0 333.83 14.76 5 -7 0 24.49 5.05 -5 7 0 28.80 5.28 4 -7 0 1.87 3.97 4 -7 0 -0.46 1.93 -4 7 0 -2.09 1.96 3 -7 0 8.47 2.52 3 -7 0 4.60 4.28 -3 7 0 5.30 2.35 2 -7 0 3.23 4.03 -2 7 0 6.24 1.66 1 -7 0 2.55 3.59 0 -7 0 2.91 3.59 -1 -7 0 127.60 10.41 -1 -7 0 121.03 5.75 1 7 0 120.13 5.60 -2 -7 0 14.72 3.41 -2 -7 0 9.33 4.20 2 7 0 24.49 3.94 -3 -7 0 254.84 11.91 -3 -7 0 265.38 14.23 3 7 0 258.75 11.77 4 -8 0 95.96 12.51 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125.18 6.63 3 -7 1 125.32 6.82 3 -7 1 87.16 10.90 -4 7 -1 3.04 2.55 4 -7 1 1.88 2.58 4 -7 1 1.26 4.28 -5 7 -1 166.57 10.21 5 -7 1 166.58 14.05 5 6 -1 153.11 11.71 -5 -6 1 140.94 11.27 4 6 -1 390.44 15.84 -4 -6 1 393.36 15.99 -4 -6 1 386.94 16.02 3 6 -1 54.00 6.27 -3 -6 1 60.89 7.74 -3 -6 1 57.44 6.27 2 6 -1 -0.06 1.72 -2 -6 1 0.51 1.81 -2 -6 1 4.60 3.46 1 6 -1 206.67 7.14 -1 -6 1 212.31 7.32 -1 -6 1 227.35 12.45 0 6 -1 1.49 1.24 0 -6 1 4.09 3.78 -1 6 -1 617.91 11.37 1 -6 1 618.51 21.45 -2 6 -1 116.62 5.26 2 -6 1 112.29 9.69 2 -6 1 124.23 5.48 -3 6 -1 917.37 19.85 3 -6 1 913.98 27.87 3 -6 1 948.12 20.52 -4 6 -1 73.26 6.79 4 -6 1 63.25 9.04 4 -6 1 62.59 6.85 -5 6 -1 28.04 5.41 5 -6 1 23.51 6.58 -6 6 -1 7.37 4.02 5 5 -1 -1.00 2.85 -5 -5 1 0.84 1.41 -5 -5 1 0.52 1.29 -5 -5 1 -0.78 2.74 4 5 -1 57.91 6.96 -4 -5 1 68.00 7.37 -4 -5 1 70.20 7.34 3 5 -1 29.46 4.78 -3 -5 1 29.01 5.10 -3 -5 1 22.41 4.06 2 5 -1 71.66 5.24 -2 -5 1 68.22 5.28 -2 -5 1 75.93 7.88 1 5 -1 1065.37 19.15 1 5 -1 1089.11 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80.28 5.78 -4 -4 10 83.12 5.69 3 4 -10 3.48 3.48 -3 -4 10 1.93 2.09 -3 -4 10 -0.08 3.27 -3 -4 10 7.82 3.54 -3 -4 10 7.22 2.43 2 4 -10 13.70 4.51 -2 -4 10 9.69 2.70 -2 -4 10 7.23 3.13 -2 -4 10 13.61 5.11 -2 -4 10 8.39 2.65 1 4 -10 12.88 4.68 -1 -4 10 8.93 4.36 -1 -4 10 4.42 2.20 -1 -4 10 7.16 2.56 0 4 -10 -0.04 2.88 0 -4 10 -0.03 1.89 0 -4 10 -2.38 3.59 0 -4 10 1.91 2.01 -1 4 -10 1.87 3.48 1 -4 10 14.88 3.10 1 -4 10 8.72 4.40 1 -4 10 8.98 2.86 -2 4 -10 7.80 4.07 2 -4 10 8.01 2.78 2 -4 10 0.90 2.07 2 -4 10 2.05 4.05 -3 4 -10 256.46 15.71 3 -4 10 271.49 10.62 3 -4 10 273.03 10.67 3 -4 10 293.71 15.96 5 3 -10 -0.02 3.73 -5 -3 10 -1.33 2.72 -5 -3 10 -2.41 2.48 -5 -3 10 3.28 4.06 4 3 -10 138.26 12.83 -4 -3 10 127.09 8.15 -4 -3 10 130.44 10.54 -4 -3 10 151.17 11.35 -4 -3 10 129.75 9.75 3 3 -10 68.95 8.96 -3 -3 10 62.39 6.69 -3 -3 10 53.34 6.82 -3 -3 10 64.34 8.58 -3 -3 10 54.59 7.62 2 3 -10 293.34 14.58 -2 -3 10 261.42 14.33 -2 -3 10 282.87 13.69 -2 -3 10 276.37 12.84 -2 -3 10 285.59 11.35 1 3 -10 117.73 10.73 -1 -3 10 113.36 7.88 -1 -3 10 140.65 8.10 -1 -3 10 110.99 8.33 -1 -3 10 128.99 9.53 -1 -3 10 104.95 10.59 0 3 -10 17.51 4.91 0 -3 10 18.58 3.75 0 -3 10 12.55 5.13 0 -3 10 27.68 5.68 -1 3 -10 10.13 4.13 1 -3 10 15.29 4.66 1 -3 10 11.72 3.52 1 -3 10 6.83 4.34 -2 3 -10 43.27 7.34 2 -3 10 45.66 7.54 2 -3 10 49.93 8.30 2 -3 10 38.07 5.20 2 -3 10 45.89 7.27 -3 3 -10 13.60 5.04 3 -3 10 8.69 4.52 3 -3 10 9.42 4.66 3 -3 10 10.21 3.60 5 2 -10 17.90 5.69 -5 -2 10 14.19 5.54 -5 -2 10 10.80 4.82 -5 -2 10 11.59 4.92 -5 -2 10 9.33 3.76 4 2 -10 199.32 12.62 -4 -2 10 171.51 11.01 -4 -2 10 186.00 12.45 -4 -2 10 182.03 12.22 -4 -2 10 184.03 10.28 3 2 -10 1.97 2.94 -3 -2 10 -1.49 2.16 -3 -2 10 1.41 2.62 -3 -2 10 1.05 3.32 -3 -2 10 -3.93 2.64 2 2 -10 5.45 3.54 -2 -2 10 7.10 4.23 -2 -2 10 6.50 3.45 -2 -2 10 10.43 4.69 -2 -2 10 7.59 3.29 1 2 -10 319.38 14.55 -1 -2 10 301.62 12.17 -1 -2 10 284.00 15.07 -1 -2 10 301.86 14.34 -1 -2 10 308.19 13.48 0 2 -10 260.50 13.35 0 -2 10 263.07 13.42 0 -2 10 264.26 14.28 0 -2 10 262.20 11.49 -1 2 -10 46.56 7.07 1 -2 10 41.21 6.67 1 -2 10 52.68 6.09 1 -2 10 45.91 7.74 -2 2 -10 160.55 11.51 2 -2 10 132.79 13.21 2 -2 10 141.05 9.06 2 -2 10 149.98 11.11 -3 2 -10 101.27 11.18 3 -2 10 89.76 8.31 3 -2 10 98.18 10.84 -4 2 -10 12.37 5.45 4 -2 10 8.89 3.75 6 1 -10 43.87 7.96 -6 -1 10 30.50 7.44 -6 -1 10 38.89 7.85 5 1 -10 3.62 3.24 5 1 -10 -2.94 3.12 -5 -1 10 -4.68 3.09 -5 -1 10 -1.73 3.14 4 1 -10 130.80 8.91 4 1 -10 140.03 10.62 -4 -1 10 137.54 12.56 -4 -1 10 142.34 11.36 3 1 -10 239.34 12.88 3 1 -10 260.47 11.54 -3 -1 10 259.19 11.98 -3 -1 10 261.90 14.51 -3 -1 10 263.85 14.04 2 1 -10 1.26 2.81 2 1 -10 -2.30 1.93 -2 -1 10 3.04 2.92 -2 -1 10 -2.51 2.04 -2 -1 10 0.43 3.49 -2 -1 10 1.58 3.09 1 1 -10 126.23 9.38 1 1 -10 140.45 8.52 -1 -1 10 119.64 8.95 -1 -1 10 132.94 8.61 -1 -1 10 139.77 10.10 -1 -1 10 129.61 11.93 0 1 -10 732.53 19.91 0 1 -10 780.86 23.30 0 -1 10 724.74 24.28 0 -1 10 742.60 20.60 0 -1 10 803.35 25.38 0 -1 10 771.53 23.48 -1 1 -10 11.21 3.61 -1 1 -10 6.82 3.67 1 -1 10 10.59 4.41 1 -1 10 4.82 2.80 1 -1 10 5.14 4.37 -2 1 -10 76.91 7.91 -2 1 -10 69.31 8.77 2 -1 10 72.50 9.64 2 -1 10 65.97 8.54 -3 1 -10 67.27 8.90 -3 1 -10 62.89 7.29 3 -1 10 62.50 9.34 3 -1 10 83.49 10.47 3 -1 10 81.67 10.44 -4 1 -10 15.86 4.63 -4 1 -10 21.19 6.56 4 -1 10 14.71 5.89 6 0 -10 -2.28 3.46 6 0 -10 2.92 2.94 -6 0 10 -2.52 4.33 -6 0 10 2.32 4.60 5 0 -10 905.37 27.34 5 0 -10 858.68 22.96 -5 0 10 899.54 28.88 -5 0 10 924.18 28.92 4 0 -10 65.48 8.14 4 0 -10 65.76 6.76 -4 0 10 65.10 8.64 -4 0 10 59.05 8.83 3 0 -10 593.75 17.04 3 0 -10 554.71 19.38 -3 0 10 579.91 21.71 -3 0 10 607.34 21.15 2 0 -10 28.11 5.50 2 0 -10 33.80 4.70 -2 0 10 31.59 6.36 -2 0 10 24.24 5.52 1 0 -10 2314.18 45.47 1 0 -10 2307.99 41.36 -1 0 10 2370.75 47.56 -1 0 10 2295.41 48.97 0 0 -10 1095.66 24.66 0 0 -10 1144.00 28.50 0 0 10 1170.66 31.35 0 0 10 1108.24 29.63 -1 0 -10 22.01 4.38 -1 0 -10 31.39 5.69 1 0 10 19.24 5.46 1 0 10 19.97 5.31 -2 0 -10 -1.06 2.62 -2 0 -10 2.36 2.47 2 0 10 -0.27 3.57 2 0 10 -0.08 3.16 -3 0 -10 21.26 4.36 -3 0 -10 27.09 6.07 3 0 10 23.95 6.32 3 0 10 31.05 6.83 3 0 10 27.66 6.93 6 -1 -10 5.72 3.17 6 -1 -10 9.87 3.34 -6 1 10 5.12 5.03 -6 1 10 6.43 5.05 5 -1 -10 28.73 4.24 5 -1 -10 28.48 4.49 -5 1 10 34.95 7.37 -5 1 10 28.08 6.68 4 -1 -10 7.66 2.63 4 -1 -10 5.30 2.68 4 -1 -10 2.30 3.05 -4 1 10 7.20 4.36 -4 1 10 4.99 4.57 3 -1 -10 384.03 12.21 3 -1 -10 419.87 15.63 3 -1 -10 413.02 12.21 -3 1 10 363.61 17.28 -3 1 10 379.43 16.84 2 -1 -10 523.38 14.01 2 -1 -10 520.71 17.38 2 -1 -10 527.30 14.19 -2 1 10 543.81 19.51 -2 1 10 539.55 20.55 1 -1 -10 3.16 3.06 1 -1 -10 1.65 1.88 1 -1 -10 7.97 2.73 -1 1 10 3.61 3.41 -1 1 10 -1.17 3.38 0 -1 -10 455.58 13.01 0 -1 -10 450.76 16.13 0 -1 -10 461.53 12.88 0 1 10 452.59 18.97 0 1 10 477.09 18.33 -1 -1 -10 -1.01 1.66 -1 -1 -10 -1.50 2.51 -1 -1 -10 2.81 1.98 1 1 10 -1.79 3.12 1 1 10 -3.03 2.98 -2 -1 -10 8.46 2.57 -2 -1 -10 9.76 2.97 -2 -1 -10 5.90 2.55 2 1 10 8.86 4.59 2 1 10 7.29 4.49 -3 -1 -10 117.16 7.22 -3 -1 -10 139.48 7.56 3 1 10 125.01 12.73 3 1 10 127.98 13.27 3 1 10 144.50 11.54 5 -2 -10 0.16 1.35 5 -2 -10 0.38 1.38 -5 2 10 1.54 4.07 -5 2 10 3.98 4.87 4 -2 -10 146.95 5.29 -4 2 10 167.63 11.78 -4 2 10 153.48 14.20 -3 2 10 12.12 4.65 -3 2 10 9.86 5.54 2 -2 -10 85.10 6.61 -2 2 10 109.27 11.77 -2 2 10 74.64 8.56 1 -2 -10 277.21 11.03 -1 2 10 260.63 13.70 -1 2 10 280.01 14.83 0 -2 -10 74.31 9.54 0 -2 -10 74.23 9.10 0 2 10 75.02 8.62 0 2 10 80.92 9.74 1 2 10 103.96 10.96 1 2 10 83.13 9.50 2 2 10 44.31 7.76 2 2 10 45.40 7.87 3 2 10 19.19 6.40 3 2 10 10.89 4.87 3 2 10 6.14 4.72 -5 3 10 -4.15 3.32 -5 3 10 5.43 3.97 -4 3 10 -1.04 3.18 -4 3 10 0.99 4.41 -3 3 10 8.05 5.13 -3 3 10 15.74 4.79 -2 3 10 -1.84 3.87 -2 3 10 2.74 3.29 1 -3 -10 35.44 4.32 -1 3 10 33.14 7.10 -1 3 10 29.56 5.82 0 -3 -10 4.61 2.21 0 -3 -10 10.07 4.06 0 3 10 4.60 3.83 0 3 10 9.44 4.76 -1 -3 -10 2.36 2.07 1 3 10 -2.65 3.39 1 3 10 -0.77 3.34 -2 -3 -10 34.51 4.73 2 3 10 25.21 6.37 2 3 10 36.38 7.08 -4 4 10 -0.73 3.17 -4 4 10 -3.66 4.29 -3 4 10 795.28 24.95 -3 4 10 762.34 27.31 -2 4 10 40.46 6.86 -2 4 10 35.23 7.49 -1 4 10 60.85 9.06 -1 4 10 48.27 6.98 0 -4 -10 22.38 5.33 0 4 10 10.18 4.87 0 4 10 16.92 5.23 -1 -4 -10 33.83 6.82 1 4 10 46.95 7.85 1 4 10 42.14 7.86 -3 5 10 3.44 3.75 -3 5 10 6.75 6.10 -2 5 10 10.08 5.66 -2 5 10 6.79 3.92 -1 5 10 27.08 6.87 -1 5 10 39.15 7.13 0 -5 -10 30.06 6.22 0 5 10 19.91 6.04 0 5 10 20.11 5.56 2 5 -11 3.52 4.02 -2 -5 11 3.55 4.11 1 5 -11 255.56 15.00 -1 -5 11 220.51 14.13 0 5 -11 8.48 4.38 0 -5 11 -1.31 3.94 -1 5 -11 4.09 4.49 1 -5 11 10.91 6.32 3 4 -11 113.56 11.97 -3 -4 11 93.72 11.16 -3 -4 11 92.62 9.15 -3 -4 11 94.64 6.36 -3 -4 11 91.15 6.40 2 4 -11 36.54 6.97 -2 -4 11 46.94 6.62 -2 -4 11 50.58 5.36 -2 -4 11 49.54 5.21 -2 -4 11 59.03 8.81 1 4 -11 38.16 7.09 -1 -4 11 42.91 5.07 -1 -4 11 55.46 8.48 -1 -4 11 50.02 5.18 0 4 -11 107.08 11.29 0 -4 11 117.38 7.12 0 -4 11 118.30 7.07 0 -4 11 141.93 13.33 -1 4 -11 185.19 12.86 1 -4 11 154.15 12.43 1 -4 11 168.94 8.52 1 -4 11 174.79 8.49 -2 4 -11 124.15 12.91 2 -4 11 97.91 12.28 2 -4 11 121.67 7.46 2 -4 11 125.42 7.64 4 3 -11 3.06 3.84 -4 -3 11 3.79 3.46 -4 -3 11 0.34 2.52 -4 -3 11 1.55 4.48 3 3 -11 185.11 12.88 -3 -3 11 186.95 13.07 -3 -3 11 166.77 9.48 -3 -3 11 179.20 11.26 -3 -3 11 179.33 12.35 2 3 -11 41.01 7.08 -2 -3 11 35.67 5.37 -2 -3 11 24.16 4.98 -2 -3 11 27.40 6.64 -2 -3 11 42.24 7.14 1 3 -11 56.82 8.21 -1 -3 11 64.93 6.53 -1 -3 11 69.74 8.57 -1 -3 11 82.66 10.44 0 3 -11 8.59 4.28 0 -3 11 3.88 3.67 0 -3 11 2.39 4.55 0 -3 11 4.31 2.89 -1 3 -11 7.99 4.04 1 -3 11 3.06 3.69 1 -3 11 -0.80 3.83 1 -3 11 3.19 2.71 -2 3 -11 210.05 13.79 2 -3 11 190.11 12.98 2 -3 11 190.44 12.88 2 -3 11 191.76 14.36 2 -3 11 180.04 10.17 5 2 -11 23.06 6.45 -5 -2 11 24.49 6.53 -5 -2 11 20.92 4.83 -5 -2 11 23.19 6.65 4 2 -11 31.60 6.66 -4 -2 11 19.11 6.33 -4 -2 11 17.95 5.75 -4 -2 11 16.33 4.30 3 2 -11 1.04 3.44 -3 -2 11 -1.60 2.65 -3 -2 11 1.15 3.65 -3 -2 11 -0.55 3.61 -3 -2 11 1.01 3.08 2 2 -11 173.51 11.65 -2 -2 11 151.67 10.47 -2 -2 11 175.67 11.77 -2 -2 11 175.79 10.01 -2 -2 11 158.69 12.44 1 2 -11 17.07 4.97 -1 -2 11 20.02 5.78 -1 -2 11 19.38 5.24 -1 -2 11 12.46 4.15 -1 -2 11 21.88 4.74 0 2 -11 393.74 17.49 0 -2 11 377.13 14.61 0 -2 11 430.04 18.01 0 -2 11 375.74 18.43 -1 2 -11 102.10 11.07 1 -2 11 95.58 8.69 1 -2 11 100.20 10.44 1 -2 11 102.50 11.79 -2 2 -11 2.51 3.73 2 -2 11 0.43 2.66 2 -2 11 -4.64 4.03 2 -2 11 1.00 3.42 -3 2 -11 36.48 7.69 3 -2 11 63.03 9.45 3 -2 11 42.67 6.39 5 1 -11 154.63 10.41 5 1 -11 154.78 12.16 -5 -1 11 169.38 13.18 -5 -1 11 130.26 13.34 4 1 -11 7.67 4.35 4 1 -11 4.60 3.19 -4 -1 11 6.16 4.39 -4 -1 11 8.13 4.70 3 1 -11 414.21 17.69 3 1 -11 402.71 15.00 -3 -1 11 409.06 18.20 -3 -1 11 364.73 18.12 2 1 -11 338.42 13.41 2 1 -11 327.58 15.33 -2 -1 11 303.74 16.28 -2 -1 11 300.41 15.58 1 1 -11 64.05 6.69 1 1 -11 89.66 9.56 -1 -1 11 76.20 9.14 -1 -1 11 74.86 9.47 0 1 -11 1.96 2.64 0 1 -11 3.37 3.48 0 -1 11 7.80 4.31 0 -1 11 5.60 4.65 -1 1 -11 11.88 4.41 -1 1 -11 5.68 3.00 1 -1 11 8.37 4.61 1 -1 11 7.38 4.57 -2 1 -11 0.71 2.84 -2 1 -11 -2.95 2.47 2 -1 11 9.02 4.66 2 -1 11 -1.58 3.99 -3 1 -11 68.89 8.01 -3 1 -11 62.96 9.25 3 -1 11 69.09 10.01 3 -1 11 57.28 9.01 3 -1 11 64.62 10.32 5 0 -11 -0.90 2.37 5 0 -11 4.29 4.35 -5 0 11 -1.80 4.38 -5 0 11 4.25 4.43 4 0 -11 14.95 4.09 4 0 -11 12.88 4.51 -4 0 11 12.61 5.22 -4 0 11 12.76 5.60 3 0 -11 170.87 9.40 3 0 -11 207.72 12.13 -3 0 11 184.48 13.02 -3 0 11 182.59 12.67 2 0 -11 184.89 11.43 2 0 -11 170.19 9.13 -2 0 11 177.36 13.05 -2 0 11 179.23 12.05 1 0 -11 2.03 2.59 1 0 -11 -0.07 3.04 -1 0 11 1.93 3.81 -1 0 11 9.85 5.12 0 0 -11 9.24 3.31 0 0 -11 5.32 3.37 0 0 11 0.80 3.54 0 0 11 0.50 3.89 -1 0 -11 0.46 2.19 -1 0 -11 6.76 3.55 1 0 11 -1.77 3.41 1 0 11 -0.28 3.71 -2 0 -11 100.93 10.27 -2 0 -11 95.54 7.39 2 0 11 92.87 11.11 2 0 11 110.00 12.06 -3 0 -11 35.06 5.62 3 0 11 31.09 7.62 5 -1 -11 199.19 9.30 5 -1 -11 200.43 9.72 -5 1 11 208.02 14.67 -5 1 11 210.60 14.61 4 -1 -11 207.19 9.35 4 -1 -11 214.22 9.13 -4 1 11 218.59 14.18 -4 1 11 204.76 14.60 3 -1 -11 25.94 3.98 -3 1 11 20.49 5.70 -3 1 11 20.13 6.62 2 -1 -11 8.44 2.66 2 -1 -11 6.63 2.58 -2 1 11 10.53 5.54 -2 1 11 7.95 4.25 1 -1 -11 249.41 9.34 1 -1 -11 231.48 9.23 -1 1 11 237.33 14.95 -1 1 11 237.39 13.78 0 -1 -11 221.14 8.87 0 -1 -11 193.40 8.28 0 1 11 183.64 12.53 0 1 11 181.35 13.25 -1 -1 -11 14.84 3.20 -1 -1 -11 15.71 3.13 1 1 11 10.40 5.02 1 1 11 21.99 6.63 -2 -1 -11 219.26 9.29 -2 -1 -11 232.68 9.51 -2 -1 -11 208.05 9.02 2 1 11 241.07 14.88 2 1 11 263.41 15.78 -5 2 11 15.29 5.81 -5 2 11 -2.41 4.68 -4 2 11 5.62 4.35 -4 2 11 5.62 5.43 -3 2 11 12.04 5.15 -3 2 11 12.17 5.75 -2 2 11 66.33 8.60 -2 2 11 94.41 11.74 -1 2 11 628.73 23.54 -1 2 11 595.65 21.99 0 2 11 329.99 16.57 0 2 11 341.29 17.45 1 2 11 8.39 4.92 1 2 11 3.22 3.88 2 2 11 53.49 8.93 2 2 11 71.15 10.23 -4 3 11 67.00 10.41 -4 3 11 56.59 8.78 -3 3 11 12.76 5.05 -3 3 11 19.68 6.76 -2 3 11 -1.71 4.32 -2 3 11 2.61 3.66 1 -3 -11 16.70 3.35 -1 3 11 20.87 5.55 -1 3 11 18.69 6.13 0 -3 -11 -1.60 1.68 0 3 11 -2.28 3.16 0 3 11 7.67 4.79 -1 -3 -11 4.79 2.60 1 3 11 6.60 4.60 1 3 11 3.42 4.66 -3 4 11 30.89 8.04 -3 4 11 23.08 6.00 -2 4 11 116.61 11.51 -2 4 11 128.87 13.80 -1 4 11 56.11 8.62 -1 4 11 61.57 10.02 2 4 -12 3.87 4.17 -2 -4 12 10.19 3.18 -2 -4 12 12.62 5.48 -2 -4 12 11.96 3.39 1 4 -12 45.43 7.87 -1 -4 12 39.77 5.20 -1 -4 12 35.15 7.61 -1 -4 12 36.02 4.91 0 4 -12 175.31 13.34 0 -4 12 176.95 16.28 0 -4 12 139.50 8.28 0 -4 12 144.65 8.25 3 3 -12 1.08 3.57 -3 -3 12 3.51 3.10 -3 -3 12 10.05 4.27 -3 -3 12 4.91 4.68 2 3 -12 75.51 9.71 -2 -3 12 70.80 9.33 -2 -3 12 66.82 8.48 -2 -3 12 71.49 10.53 -2 -3 12 52.99 6.40 1 3 -12 87.91 10.79 -1 -3 12 79.16 9.60 -1 -3 12 88.63 8.21 -1 -3 12 104.57 12.33 0 3 -12 53.89 8.57 0 -3 12 59.35 8.77 0 -3 12 47.74 8.93 0 -3 12 38.32 5.54 -1 3 -12 105.42 11.71 1 -3 12 119.59 13.24 1 -3 12 116.34 8.69 1 -3 12 102.51 12.29 4 2 -12 4.24 4.30 -4 -2 12 -0.28 2.94 -4 -2 12 -2.67 3.49 -4 -2 12 5.70 4.66 3 2 -12 0.95 3.54 -3 -2 12 7.33 4.78 -3 -2 12 -0.90 3.88 -3 -2 12 -0.93 2.54 2 2 -12 141.11 11.34 -2 -2 12 150.49 11.96 -2 -2 12 139.69 13.77 -2 -2 12 144.20 9.72 1 2 -12 12.05 4.58 -1 -2 12 15.16 4.20 -1 -2 12 18.14 5.95 -1 -2 12 17.66 5.42 0 2 -12 40.07 7.24 0 -2 12 37.06 6.21 0 -2 12 43.28 7.86 0 -2 12 31.78 7.76 -1 2 -12 105.44 11.44 1 -2 12 108.96 12.63 1 -2 12 95.51 11.15 1 -2 12 71.62 7.86 4 1 -12 42.06 7.53 4 1 -12 39.69 6.48 -4 -1 12 25.86 6.79 -4 -1 12 29.44 7.35 3 1 -12 66.36 7.42 3 1 -12 66.73 8.77 -3 -1 12 69.49 10.58 -3 -1 12 72.54 9.63 2 1 -12 1.14 3.26 2 1 -12 2.21 2.71 -2 -1 12 0.90 4.23 -2 -1 12 -4.76 3.20 1 1 -12 94.51 8.29 1 1 -12 94.12 10.36 -1 -1 12 96.75 11.79 -1 -1 12 91.06 10.61 0 1 -12 12.79 4.12 0 1 -12 23.49 5.69 0 -1 12 15.63 5.31 0 -1 12 19.69 6.06 -1 1 -12 61.80 7.10 -1 1 -12 61.63 9.07 1 -1 12 63.31 9.86 1 -1 12 57.66 8.92 4 0 -12 -0.10 2.61 -4 0 12 -1.49 3.86 -4 0 12 0.75 4.17 3 0 -12 4.14 3.62 3 0 -12 -1.72 2.25 -3 0 12 -1.10 4.24 -3 0 12 10.20 4.80 2 0 -12 28.17 4.70 2 0 -12 21.77 5.29 -2 0 12 29.36 7.36 -2 0 12 22.04 5.92 1 0 -12 36.16 5.44 1 0 -12 30.73 6.15 -1 0 12 26.70 6.85 -1 0 12 33.93 7.40 0 0 -12 46.47 5.79 0 0 -12 64.85 8.53 0 0 12 58.47 8.99 0 0 12 46.75 8.34 -1 0 -12 100.52 7.70 1 0 12 106.98 12.19 1 0 12 130.24 13.02 4 -1 -12 101.89 6.64 4 -1 -12 106.62 7.02 -4 1 12 118.89 13.80 -4 1 12 117.96 12.76 3 -1 -12 217.61 9.23 3 -1 -12 210.24 8.94 -3 1 12 191.15 14.17 -3 1 12 239.26 14.94 2 -1 -12 29.72 4.19 2 -1 -12 25.39 3.89 -2 1 12 29.74 7.64 -2 1 12 11.24 5.29 1 -1 -12 14.31 2.99 1 -1 -12 9.17 2.79 -1 1 12 6.01 5.27 -1 1 12 10.91 5.12 0 -1 -12 3.76 2.07 0 -1 -12 -0.14 1.94 0 1 12 3.31 4.72 0 1 12 -1.94 3.38 -1 -1 -12 2.66 2.15 -1 -1 -12 4.61 2.40 1 1 12 6.90 4.99 1 1 12 10.28 5.78 -3 2 12 105.23 11.53 -3 2 12 124.87 13.98 -2 2 12 301.15 17.46 -2 2 12 311.84 16.90 -1 2 12 -3.23 4.53 -1 2 12 7.56 4.86 0 2 12 74.00 9.85 0 2 12 83.86 11.22 -2 3 12 -0.31 4.29 -2 3 12 -0.16 3.61 1 -3 -12 95.55 6.66 -1 3 12 81.60 11.26 -1 3 12 91.77 10.85 -2 -2 13 121.65 13.34 1 2 -13 72.46 9.96 -1 -2 13 53.14 9.96 -1 -2 13 60.40 9.27 2 1 -13 271.85 15.56 2 1 -13 288.74 13.23 -2 -1 13 264.86 16.90 -2 -1 13 279.77 16.69 1 1 -13 -0.49 3.45 1 1 -13 6.39 3.47 -1 -1 13 4.51 4.52 -1 -1 13 6.96 5.69 0 1 -13 155.74 10.13 0 -1 13 147.20 14.78 2 0 -13 4.80 2.97 -2 0 13 3.89 4.52 -2 0 13 3.53 5.20 1 0 -13 103.83 7.71 -1 0 13 128.82 13.17 -1 0 13 131.35 14.25 _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_max 0.9485 _exptl_absorpt_correction_T_min 0.8899 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71087 6.349 7.239 10.571 94.211 100.280 97.826 ) _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 78661 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7555(3) 0.3239(3) 0.57805(18) 0.0241(4) Uani 1 1 d . . . . . C2 C 0.7250(3) 0.4363(3) 0.45800(18) 0.0242(4) Uani 1 1 d . . . . . C3 C 0.5813(3) 1.0093(3) 0.06424(18) 0.0247(4) Uani 1 1 d . . . . . C4 C 0.4934(3) 0.4525(3) 0.06296(17) 0.0235(4) Uani 1 1 d . . . . . O1 O 0.7267(3) 0.1539(2) 0.56763(14) 0.0350(4) Uani 1 1 d . . . . . O2 O 0.8158(3) 0.4302(2) 0.68618(13) 0.0391(4) Uani 1 1 d . . . . . O3 O 0.7620(3) 0.6091(2) 0.47750(14) 0.0364(4) Uani 1 1 d . . . . . O4 O 0.6668(3) 0.3377(2) 0.35143(13) 0.0354(4) Uani 1 1 d . . . . . O5 O 0.5017(2) 0.9231(2) 0.15192(14) 0.0337(4) Uani 1 1 d . . . . . O6 O 0.7617(2) 1.0977(2) 0.07612(14) 0.0337(4) Uani 1 1 d . . . . . O7 O 0.3385(2) 0.3351(2) 0.06798(13) 0.0317(4) Uani 1 1 d . . . . . O8 O 0.6577(3) 0.5100(2) 0.15362(14) 0.0351(4) Uani 1 1 d . . . . . O9 O 0.9439(3) 0.2540(3) 0.87447(16) 0.0443(5) Uani 1 1 d . . . . . O10 O 0.8421(3) 0.8450(2) 0.72444(16) 0.0437(4) Uani 1 1 d . . . . . O11 O 0.7678(3) 0.9289(2) 0.35441(13) 0.0319(4) Uani 1 1 d . . . . . H8 H 0.7719 0.8416 0.3820 0.050 Uiso 1 1 d . . . . . H9 H 0.7507 1.0096 0.4171 0.050 Uiso 1 1 d . . . . . H4 H 0.8750 0.1972 0.9245 0.050 Uiso 1 1 d . . . . . H6 H 0.7494 0.7879 0.7813 0.050 Uiso 1 1 d . . . . . H5 H 1.0785 0.2885 0.9189 0.050 Uiso 1 1 d . . . . . H7 H 0.8279 0.7500 0.6445 0.050 Uiso 1 1 d . . . . . H2 H 0.6024 0.9325 0.2326 0.050 Uiso 1 1 d . . . . . H1 H 0.8580 0.3560 0.7522 0.050 Uiso 1 1 d . . . . . H3 H 0.6543 0.4435 0.2210 0.050 Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0285(10) 0.0238(10) 0.0200(9) 0.0055(7) 0.0031(7) 0.0041(7) C2 0.0273(10) 0.0244(10) 0.0211(9) 0.0069(7) 0.0029(7) 0.0048(7) C3 0.0274(10) 0.0242(9) 0.0217(10) 0.0038(7) 0.0012(8) 0.0052(8) C4 0.0308(10) 0.0202(9) 0.0189(9) 0.0040(7) 0.0033(7) 0.0033(7) O1 0.0560(10) 0.0218(8) 0.0247(7) 0.0066(6) 0.0021(7) 0.0026(6) O2 0.0700(12) 0.0259(8) 0.0184(7) 0.0042(6) 0.0001(7) 0.0071(7) O3 0.0621(11) 0.0216(8) 0.0240(7) 0.0065(6) 0.0035(7) 0.0051(7) O4 0.0552(10) 0.0280(8) 0.0185(7) 0.0043(6) -0.0018(6) 0.0007(7) O5 0.0312(8) 0.0443(9) 0.0231(7) 0.0123(6) 0.0002(6) -0.0008(6) O6 0.0279(8) 0.0411(9) 0.0275(7) 0.0093(6) -0.0022(6) -0.0036(6) O7 0.0339(8) 0.0344(8) 0.0241(7) 0.0100(6) 0.0036(6) -0.0053(6) O8 0.0409(9) 0.0348(8) 0.0226(7) 0.0118(6) -0.0054(6) -0.0081(7) O9 0.0334(9) 0.0620(11) 0.0323(8) 0.0233(8) -0.0028(6) -0.0085(8) O10 0.0524(10) 0.0395(9) 0.0381(9) 0.0063(7) 0.0092(8) 0.0009(8) O11 0.0432(9) 0.0300(8) 0.0227(7) 0.0079(6) 0.0031(6) 0.0076(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 O2 125.14(17) . . ? O1 C1 C2 121.75(17) . . ? O2 C1 C2 113.11(16) . . ? O3 C2 O4 127.77(18) . . ? O3 C2 C1 117.35(17) . . ? O4 C2 C1 114.87(17) . . ? O6 C3 O5 126.62(18) . . ? O6 C3 C3 121.0(2) . 2_675 ? O5 C3 C3 112.3(2) . 2_675 ? O7 C4 O8 126.66(17) . . ? O7 C4 C4 120.3(2) . 2_665 ? O8 C4 C4 113.1(2) . 2_665 ? C1 O2 H1 108.8 . . ? C3 O5 H2 113.2 . . ? C4 O8 H3 111.2 . . ? H4 O9 H5 105.9 . . ? H6 O10 H7 107.5 . . ? H8 O11 H9 105.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.211(2) . ? C1 O2 1.294(2) . ? C1 C2 1.553(3) . ? C2 O3 1.234(2) . ? C2 O4 1.254(2) . ? C3 O6 1.213(2) . ? C3 O5 1.291(2) . ? C3 C3 1.536(4) 2_675 ? C4 O7 1.219(2) . ? C4 O8 1.281(2) . ? C4 C4 1.551(4) 2_665 ? O2 H1 0.9346 . ? O5 H2 0.9612 . ? O8 H3 0.8895 . ? O9 H4 0.8391 . ? O9 H5 0.8904 . ? O10 H6 0.9863 . ? O10 H7 1.0311 . ? O11 H8 0.7166 . ? O11 H9 0.8812 . ?