#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218767.hkl $ #------------------------------------------------------------------------------ # # 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_2218767_Fobs loop_ _publ_author_name 'Mayes, Benjamin A.' 'McGarry, Patrick' 'Moussa, Adel' 'Watkin, David J.' _publ_section_title ; 4-Chloro-3-fluoro-2-methylaniline--pyrrolidine-2,5-dione (1/1) ; _journal_coeditor_code LH2642 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1355 _journal_volume 64 _journal_year 2008 _chemical_formula_sum 'C11 H12 O2 Cl F N2' _chemical_name_common PM-167-102A _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.1036 _cell_angle_beta 85.9336(12) _cell_angle_gamma 71.3703 _cell_length_a 7.38530 _cell_length_b 7.43900 _cell_length_c 11.55710 _cell_measurement_reflns_used 2870 _cell_measurement_theta_max 28.700 _cell_measurement_theta_min 5.097 _cell_volume 575.528(30) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_UB_11 0.1313924 _diffrn_orient_matrix_UB_12 -0.0616553 _diffrn_orient_matrix_UB_13 0.0375516 _diffrn_orient_matrix_UB_21 0.0520849 _diffrn_orient_matrix_UB_22 -0.0255261 _diffrn_orient_matrix_UB_23 -0.0779861 _diffrn_orient_matrix_UB_31 0.0212850 _diffrn_orient_matrix_UB_32 0.1320238 _diffrn_orient_matrix_UB_33 -0.0262779 _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_radiation_type 'Mo K-alpha' _[local]_cod_data_source_file lh2642Isup2.hkl _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M P1 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_id 0.71073 all loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 3 2820.80 60.90 0 0 -3 2838.20 69.70 0 0 5 7548.90 239.10 0 0 -5 7617.20 314.10 0 0 6 3354.50 63.50 0 0 -6 3326.30 66.10 0 0 7 2360.50 44.20 0 0 -7 2389.00 54.60 0 0 8 2570.10 48.20 0 0 -8 2604.30 63.90 0 0 9 1045.00 21.10 0 0 -9 1068.30 24.40 0 0 10 1087.10 29.00 0 0 -10 1123.20 29.30 0 0 11 473.80 14.00 0 0 -11 495.20 14.60 0 0 12 2094.40 64.60 0 0 -12 2076.30 72.20 0 0 13 42.80 4.00 0 0 -13 49.10 7.70 0 0 14 256.50 15.20 0 0 -14 247.30 22.20 0 1 -14 68.80 19.30 0 -1 14 65.70 15.00 0 1 -13 13.00 7.70 0 -1 13 -3.20 3.80 0 1 -12 783.10 30.50 0 -1 12 824.20 25.50 0 1 -11 1.00 4.00 0 -1 11 6.60 4.30 0 1 -10 15.40 2.80 0 -1 10 14.60 2.40 0 1 -9 155.60 4.30 0 -1 9 145.30 4.60 0 1 -8 2798.90 73.60 0 -1 8 2723.70 72.60 0 1 -7 1903.90 41.60 0 -1 7 1986.50 55.60 0 1 -6 3.70 1.30 0 -1 6 7.00 1.70 0 1 -5 2177.20 44.10 0 -1 5 2188.90 50.50 0 1 -4 15191.10 500.60 0 -1 4 15326.80 399.70 0 1 -3 4686.30 91.40 0 -1 3 4833.50 110.00 0 1 -2 1332.40 29.30 0 -1 2 1395.90 24.20 0 1 3 78.00 1.60 0 -1 -3 78.00 1.70 0 1 4 1531.50 33.30 0 -1 -4 1625.60 70.70 0 1 5 4399.80 91.70 0 -1 -5 4596.50 121.30 0 1 6 12498.00 352.60 0 -1 -6 12605.10 643.20 0 1 7 418.40 9.00 0 -1 -7 412.90 12.10 0 1 8 920.50 19.50 0 -1 -8 936.50 29.40 0 1 9 18.30 1.70 0 -1 -9 14.80 2.90 0 1 10 9.00 1.90 0 -1 -10 5.20 4.00 0 1 11 942.00 24.40 0 -1 -11 897.70 32.90 0 1 12 1013.50 26.30 0 -1 -12 1003.10 35.00 0 1 13 4.20 2.90 0 -1 -13 -4.50 5.80 0 1 14 14.90 6.90 0 -1 -14 12.60 11.20 0 1 15 367.60 28.20 0 -1 -15 393.50 29.70 0 2 -13 76.60 16.20 0 -2 13 92.50 10.10 0 -2 12 272.40 12.60 0 -2 11 770.70 42.50 0 2 -10 1068.10 34.40 0 -2 10 1162.60 32.20 0 2 -9 571.00 14.40 0 -2 9 576.40 18.70 0 2 -8 445.70 10.30 0 -2 8 434.00 11.20 0 2 -7 4165.70 84.80 0 -2 7 4218.10 89.50 0 2 -6 3740.50 83.90 0 -2 6 3714.10 82.20 0 2 -5 128.30 3.20 0 -2 5 129.50 3.00 0 2 -4 133.70 3.20 0 -2 4 133.90 2.90 0 2 -3 23.20 1.10 0 -2 3 23.00 0.90 0 2 -2 1622.90 35.50 0 -2 2 1648.20 31.50 0 2 -1 1454.60 28.80 0 -2 1 1463.60 32.40 0 2 0 2567.70 81.30 0 -2 0 2750.60 49.80 0 2 1 374.00 9.40 0 -2 -1 384.10 7.40 0 2 2 17185.60 741.20 0 2 3 9533.20 196.10 0 -2 -3 9819.10 304.80 0 2 4 583.60 10.80 0 -2 -4 597.60 11.40 0 2 5 7041.40 128.90 0 -2 -5 7379.60 162.80 0 2 6 455.90 7.50 0 -2 -6 474.00 11.50 0 2 7 1878.80 38.50 0 -2 -7 2051.50 51.00 0 2 8 236.70 5.00 0 -2 -8 254.80 7.20 0 2 9 1313.60 31.10 0 -2 -9 1355.60 47.50 0 2 10 10.40 1.60 0 -2 -10 25.00 6.60 0 2 11 521.90 11.90 0 -2 -11 532.90 20.60 0 2 12 4.60 2.10 0 -2 -12 -8.40 5.60 0 2 13 423.70 25.70 0 -2 -13 360.80 14.90 0 2 14 70.90 9.60 0 -2 -14 58.00 9.10 0 2 15 127.60 12.80 0 -2 -15 105.50 11.60 0 3 -12 178.90 18.80 0 -3 12 149.10 11.10 0 3 -11 130.30 14.40 0 -3 11 148.70 9.10 0 -3 10 348.30 12.80 0 3 -9 435.80 10.40 0 -3 9 437.00 16.60 0 3 -8 1033.20 22.90 0 -3 8 1012.50 33.80 0 3 -7 4560.80 123.60 0 -3 7 4364.20 142.70 0 3 -6 215.10 5.00 0 -3 6 204.10 4.90 0 3 -5 5640.80 119.50 0 -3 5 5675.80 148.50 0 3 -4 629.20 11.50 0 -3 4 628.80 13.90 0 3 -3 6163.10 127.90 0 -3 3 6293.40 114.50 0 3 -2 1297.30 27.90 0 -3 2 1281.30 27.90 0 3 0 891.90 33.20 0 -3 0 915.10 16.90 0 3 1 9445.60 259.00 0 -3 -1 9635.50 180.70 0 3 2 218.80 6.30 0 -3 -2 211.60 3.80 0 3 3 2742.10 62.00 0 -3 -3 2877.20 47.50 0 3 4 5.70 0.90 0 -3 -4 7.50 1.00 0 3 5 15368.70 399.50 0 3 6 1943.50 31.00 0 -3 -6 2030.20 45.40 0 3 7 66.50 2.20 0 -3 -7 66.50 3.10 0 3 8 2096.20 38.60 0 -3 -8 2212.80 62.10 0 3 9 15557.40 452.40 0 3 10 3226.10 65.90 0 -3 -10 3253.90 103.60 0 3 11 1087.20 24.40 0 -3 -11 1139.20 37.00 0 3 12 9.40 3.10 0 -3 -12 19.80 6.30 0 3 13 2231.60 114.80 0 -3 -13 2346.30 103.50 0 3 14 149.90 13.40 0 -3 -14 179.80 17.40 0 3 15 22.10 8.50 0 -3 -15 34.50 12.40 0 4 -11 165.70 13.10 0 -4 11 145.20 13.20 0 4 -10 6.10 7.80 0 -4 10 9.70 6.50 0 4 -9 214.00 11.20 0 -4 9 185.40 10.50 0 4 -8 939.60 21.20 0 -4 8 862.10 27.10 0 4 -7 1702.30 32.80 0 -4 7 1639.80 54.90 0 4 -6 394.20 8.20 0 -4 6 372.80 9.50 0 4 -5 1343.60 24.00 0 -4 5 1297.70 30.10 0 4 -4 1498.50 29.40 0 -4 4 1542.90 44.60 0 4 -3 3581.60 73.80 0 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418.10 11.20 0 -5 4 405.50 9.20 0 5 -3 2564.20 58.80 0 -5 3 2507.20 53.80 0 5 -2 681.30 14.40 0 -5 2 664.40 12.40 0 5 -1 781.10 29.00 0 -5 1 876.10 18.20 0 5 0 497.20 10.80 0 -5 0 513.60 8.60 0 5 1 8992.40 334.00 0 -5 -1 9397.30 234.70 0 -5 -2 1500.90 24.10 0 5 3 390.70 16.80 0 -5 -3 399.00 6.60 0 5 4 377.50 11.40 0 -5 -4 403.50 7.10 0 5 5 86.80 3.00 0 -5 -5 77.30 2.10 0 5 6 12.20 1.80 0 -5 -6 16.60 1.50 0 5 7 1107.60 21.30 0 -5 -7 1089.70 22.00 0 5 8 241.20 5.20 0 -5 -8 256.80 6.40 0 5 9 620.70 12.80 0 -5 -9 626.00 18.90 0 5 10 5.20 2.50 0 -5 -10 13.50 5.00 0 5 11 291.20 9.80 0 -5 -11 289.40 17.10 0 5 12 14.90 4.40 0 -5 -12 21.10 6.60 0 5 13 483.40 16.70 0 -5 -13 492.10 30.60 0 5 14 383.80 19.30 0 -5 -14 365.00 23.40 0 6 -8 301.10 16.70 0 -6 8 335.60 22.70 0 6 -7 347.60 16.40 0 -6 7 322.40 21.30 0 6 -6 338.00 13.70 0 -6 6 340.50 17.30 0 6 -5 333.00 18.00 0 -6 5 296.40 10.20 0 6 -4 0.70 3.10 0 -6 4 2.70 1.90 0 6 -3 1095.20 34.10 0 -6 3 1034.60 26.00 0 6 -2 100.80 4.90 0 -6 2 101.10 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6 815.40 39.00 0 -7 -6 800.20 20.10 0 7 7 24.70 8.30 0 -7 -7 35.60 3.00 0 7 8 39.20 7.60 0 -7 -8 64.40 4.20 0 7 9 741.30 20.60 0 -7 -9 747.00 26.50 0 7 10 436.40 13.40 0 -7 -10 427.90 17.90 0 7 11 10.80 7.10 0 -7 -11 1.90 7.40 0 7 12 26.10 5.70 0 -7 -12 18.40 8.20 0 7 13 76.20 9.50 0 -7 -13 93.00 16.00 0 8 -4 19.90 12.80 0 -8 4 21.80 11.90 0 8 -3 574.80 34.80 0 -8 3 551.00 31.80 0 8 -2 1561.60 81.40 0 -8 2 1454.40 77.80 0 8 -1 47.40 11.00 0 -8 1 56.30 9.20 0 8 0 296.30 20.10 0 -8 0 293.70 8.40 0 -8 -1 597.50 15.80 0 -8 -2 928.80 20.50 0 -8 -3 65.10 3.90 0 -8 -4 434.70 10.30 0 -8 -5 18.00 3.40 0 -8 -6 1966.70 48.80 0 -8 -7 81.90 5.70 0 8 8 41.60 11.50 0 -8 -8 19.80 4.80 0 8 9 50.40 12.30 0 -8 -9 44.60 4.90 0 8 10 1064.60 73.30 0 -8 -10 1059.80 36.80 0 8 11 22.90 13.70 0 -8 -11 34.70 9.10 0 9 0 656.20 40.40 0 -9 0 609.70 24.90 0 -9 -1 59.30 9.20 0 -9 -2 357.20 13.70 0 -9 -3 322.80 11.00 0 -9 -4 14.20 5.10 0 -9 -5 106.60 6.20 0 -9 -6 -10.90 6.10 0 -9 -7 86.80 7.40 0 -9 -8 118.30 10.70 1 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265.60 23.20 7 6 -6 353.40 25.40 -7 -6 6 410.10 18.70 7 6 -5 265.10 14.60 -7 -6 5 281.00 14.80 7 6 -4 29.50 6.30 -7 -6 4 23.60 5.00 7 6 -3 41.80 8.00 -7 -6 3 44.10 4.90 7 6 -2 272.70 13.60 -7 -6 2 238.10 9.60 7 6 -1 527.20 22.30 -7 -6 1 513.40 16.50 7 6 0 1154.20 31.10 -7 -6 0 1131.10 36.30 7 6 1 215.10 8.00 -7 -6 -1 214.20 7.90 7 6 2 55.10 4.50 -7 -6 -2 56.70 4.30 7 6 3 517.10 16.60 -7 -6 -3 526.90 14.10 7 6 4 366.90 12.70 -7 -6 -4 352.70 12.50 7 6 5 12.80 3.70 -7 -6 -5 9.60 4.30 7 6 6 340.30 13.30 -7 -6 -6 340.90 12.20 7 6 7 808.00 29.20 -7 -6 -7 773.70 29.50 7 6 8 7.80 5.90 -7 -6 -8 18.60 8.40 7 6 9 33.00 6.30 -7 -6 -9 44.10 10.40 7 6 10 18.10 6.00 -7 -6 -10 6.30 14.40 7 6 11 3.30 8.10 7 7 -4 336.80 16.40 -7 -7 4 379.00 17.20 7 7 -3 207.10 15.80 -7 -7 3 165.50 10.40 7 7 -2 -3.00 8.10 -7 -7 2 -3.40 8.30 7 7 -1 2.60 6.10 -7 -7 1 -4.50 5.20 7 7 0 10.40 6.60 -7 -7 0 12.70 4.90 7 7 1 60.30 7.40 -7 -7 -1 42.10 5.80 7 7 2 91.30 5.90 -7 -7 -2 89.50 6.90 7 7 3 -0.50 4.50 -7 -7 -3 1.70 4.40 7 7 4 54.20 5.70 -7 -7 -4 45.90 5.20 7 7 5 622.30 20.60 -7 -7 -5 601.00 18.50 7 7 6 443.40 16.40 -7 -7 -6 426.00 17.20 7 7 7 158.10 9.40 -7 -7 -7 140.00 15.80 7 7 8 9.20 5.40 -7 -7 -8 -0.60 13.60 7 7 9 493.30 22.00 7 7 10 175.80 11.70 -7 -7 -10 161.20 20.30 7 8 -2 326.90 21.00 -7 -8 2 325.60 20.40 7 8 -1 15.60 7.30 -7 -8 1 25.70 8.40 7 8 0 157.50 13.30 -7 -8 0 187.90 11.50 7 8 1 118.60 9.90 -7 -8 -1 95.30 8.20 7 8 2 149.60 11.60 -7 -8 -2 152.00 8.40 7 8 3 35.40 8.20 -7 -8 -3 29.60 5.60 7 8 4 134.50 8.00 -7 -8 -4 145.90 8.20 7 8 5 180.00 9.40 -7 -8 -5 191.10 9.60 7 8 6 247.00 12.30 -7 -8 -6 271.20 14.00 7 8 7 313.20 14.60 -7 -8 -7 262.10 21.10 7 8 8 28.50 7.10 -7 -8 -8 73.30 17.20 8 -3 -2 34.90 8.40 -8 3 2 11.70 14.00 8 -3 -1 575.10 26.20 -8 3 1 563.90 37.80 8 -2 -6 393.10 19.10 -8 2 6 370.40 27.30 8 -2 -5 788.80 25.70 -8 2 5 797.40 34.20 8 -2 -4 118.10 7.70 -8 2 4 106.90 9.20 8 -2 -3 4.90 5.50 -8 2 3 0.30 7.00 8 -2 -2 241.00 10.50 -8 2 2 220.80 13.40 8 -2 -1 0.00 5.20 -8 2 1 6.60 7.00 8 -2 0 5.40 5.50 -8 2 0 6.80 7.10 8 -2 1 137.90 7.80 -8 2 -1 118.60 9.50 8 -2 2 171.10 9.10 -8 2 -2 147.30 11.80 8 -2 3 188.70 11.70 8 -1 -7 59.20 6.70 8 -1 -6 2.30 5.50 -8 1 6 9.40 10.80 8 -1 -5 608.70 21.10 -8 1 5 585.70 25.80 8 -1 -4 121.30 7.40 -8 1 4 139.30 10.50 8 -1 -3 826.60 25.70 -8 1 3 824.80 33.20 8 -1 -2 396.70 14.20 -8 1 2 374.20 17.90 8 -1 -1 280.20 10.90 -8 1 1 271.80 14.70 8 -1 0 9.20 5.00 -8 1 0 10.80 7.80 8 -1 1 1571.60 51.30 -8 1 -1 1514.50 60.70 8 -1 2 36.70 5.30 -8 1 -2 32.80 7.00 8 -1 3 7.20 5.00 -8 1 -3 15.80 7.00 8 -1 4 68.00 6.50 -8 1 -4 57.60 15.00 8 -1 5 197.20 9.40 -8 1 -5 183.30 17.10 8 -1 6 128.80 8.90 8 0 -8 77.30 6.90 8 0 -7 81.80 7.20 -8 0 7 70.80 10.90 8 0 -6 289.10 11.40 -8 0 6 273.20 19.00 8 0 -5 310.90 11.00 -8 0 5 281.00 19.50 8 0 -4 -0.30 4.20 -8 0 4 -6.50 6.80 8 0 -3 269.80 8.80 -8 0 3 306.40 19.20 8 0 -2 55.20 4.70 -8 0 2 54.20 6.50 8 0 -1 74.40 5.10 -8 0 1 67.80 6.90 8 0 0 272.30 9.30 -8 0 0 258.60 12.30 8 0 1 1.60 4.00 -8 0 -1 6.20 5.40 8 0 2 -5.00 4.60 -8 0 -2 0.10 5.60 8 0 3 930.10 24.60 -8 0 -3 876.70 31.70 8 0 4 1422.20 43.30 -8 0 -4 1390.90 83.10 8 0 5 37.20 6.00 -8 0 -5 -0.80 14.60 8 0 6 -0.40 5.70 -8 0 -6 16.00 14.00 8 0 7 210.90 12.20 8 1 -8 365.10 17.00 -8 -1 8 381.20 27.30 8 1 -7 162.30 8.60 -8 -1 7 162.70 10.50 8 1 -6 225.90 9.40 -8 -1 6 212.20 12.90 8 1 -5 94.00 5.90 -8 -1 5 72.40 7.20 8 1 -4 189.50 7.30 -8 -1 4 198.20 15.30 8 1 -3 507.70 15.70 -8 -1 3 532.30 28.80 8 1 -2 122.20 5.80 -8 -1 2 124.50 11.50 8 1 -1 1814.70 50.50 -8 -1 1 1798.50 98.70 8 1 0 444.60 12.90 -8 -1 0 461.00 13.00 8 1 1 244.20 8.60 -8 -1 -1 238.10 9.30 8 1 2 97.10 5.30 -8 -1 -2 92.20 6.90 8 1 3 1929.20 51.70 -8 -1 -3 1809.80 60.80 8 1 4 10.40 5.30 -8 -1 -4 -5.60 6.00 8 1 5 188.10 7.30 -8 -1 -5 178.80 15.40 8 1 6 57.50 5.50 -8 -1 -6 59.20 12.90 8 1 7 246.50 10.40 -8 -1 -7 227.00 23.90 8 1 8 20.90 7.20 -8 -1 -8 5.40 14.70 -8 -2 8 29.40 7.40 8 2 -7 6.10 6.50 -8 -2 7 15.30 6.60 8 2 -6 553.50 24.40 -8 -2 6 595.10 24.40 8 2 -5 7.80 3.90 -8 -2 5 9.10 5.70 8 2 -4 113.00 5.40 -8 -2 4 121.80 8.10 8 2 -3 30.30 4.10 -8 -2 3 20.30 5.10 8 2 -2 235.10 8.50 -8 -2 2 215.50 9.90 8 2 -1 11.90 3.40 -8 -2 1 7.80 7.20 8 2 0 29.30 4.50 -8 -2 0 27.70 8.20 8 2 1 61.30 4.30 -8 -2 -1 65.10 6.20 8 2 2 260.30 8.60 -8 -2 -2 245.60 10.90 8 2 3 164.00 6.40 -8 -2 -3 138.70 7.00 8 2 4 22.70 3.40 -8 -2 -4 -8.20 11.20 8 2 5 576.90 16.00 -8 -2 -5 556.60 22.60 8 2 6 1969.80 55.30 -8 -2 -6 1965.00 111.40 8 2 7 265.60 21.10 -8 -2 -7 249.20 14.30 8 2 8 31.10 8.00 -8 -2 -8 11.80 14.00 8 2 9 19.30 7.30 -8 -2 -9 4.70 14.80 8 3 -7 36.60 11.50 -8 -3 7 32.10 7.30 8 3 -6 228.40 17.70 -8 -3 6 219.00 11.90 8 3 -5 24.10 5.00 -8 -3 5 30.90 6.20 8 3 -4 971.00 28.10 -8 -3 4 964.00 33.40 8 3 -3 -0.60 3.40 -8 -3 3 7.20 5.60 8 3 -2 76.80 4.20 -8 -3 2 84.60 6.60 8 3 -1 355.70 13.10 -8 -3 1 342.60 14.20 8 3 0 167.10 6.50 -8 -3 0 167.40 8.60 8 3 1 68.00 4.30 -8 -3 -1 62.20 5.00 8 3 2 165.20 6.40 -8 -3 -2 163.30 13.30 8 3 3 1304.50 32.60 -8 -3 -3 1267.30 45.10 8 3 4 820.70 27.10 -8 -3 -4 785.80 30.30 8 3 5 8.40 3.70 -8 -3 -5 16.70 10.20 8 3 6 73.70 6.30 -8 -3 -6 65.60 8.00 8 3 7 4.60 5.40 -8 -3 -7 18.50 7.70 8 3 8 147.40 9.30 -8 -3 -8 164.00 11.80 8 3 9 13.60 13.30 -8 -3 -9 -16.20 15.70 -8 -4 7 80.30 11.30 8 4 -6 84.60 11.50 -8 -4 6 119.60 9.10 8 4 -5 46.80 9.90 -8 -4 5 28.80 8.90 8 4 -4 3770.10 131.80 -8 -4 4 3724.10 123.30 8 4 -3 1587.30 65.40 -8 -4 3 1627.90 44.00 8 4 -2 3471.10 89.00 -8 -4 2 3507.80 94.30 8 4 -1 229.80 7.50 -8 -4 1 194.50 9.60 8 4 0 646.90 22.00 -8 -4 0 627.10 22.50 8 4 1 255.80 10.70 -8 -4 -1 243.60 11.80 8 4 2 1159.40 35.00 -8 -4 -2 1154.60 29.90 8 4 3 61.20 5.20 -8 -4 -3 73.10 7.60 8 4 4 4.00 3.80 -8 -4 -4 14.00 6.40 8 4 5 389.70 15.00 -8 -4 -5 400.30 15.90 8 4 6 46.50 5.60 -8 -4 -6 50.50 7.90 8 4 7 219.50 12.20 -8 -4 -7 183.40 20.10 8 4 8 2573.70 95.30 -8 -4 -8 2268.40 98.20 8 4 9 163.10 10.40 -8 -4 -9 151.60 12.20 8 4 10 16.90 8.30 -8 -4 -10 -2.20 11.50 8 5 -5 27.10 9.80 -8 -5 5 28.70 6.20 8 5 -4 73.10 10.90 -8 -5 4 84.20 6.00 8 5 -3 136.60 13.50 -8 -5 3 112.30 6.60 8 5 -2 263.60 15.20 -8 -5 2 263.70 9.90 8 5 -1 367.70 18.70 -8 -5 1 366.80 12.20 8 5 0 457.70 15.90 -8 -5 0 451.20 14.20 8 5 1 194.10 12.70 -8 -5 -1 175.70 9.80 8 5 2 368.60 13.40 -8 -5 -2 327.30 11.60 8 5 3 63.40 5.50 -8 -5 -3 57.80 5.90 8 5 4 1000.60 52.90 -8 -5 -4 1006.00 30.70 8 5 5 505.80 24.80 -8 -5 -5 467.00 22.10 8 5 6 11.40 5.00 -8 -5 -6 0.90 7.80 8 5 7 159.20 9.30 -8 -5 -7 153.30 12.20 8 5 8 306.10 15.50 -8 -5 -8 274.10 16.00 8 5 9 5.30 6.40 -8 -5 -9 25.20 14.10 -8 -6 4 65.10 8.10 8 6 -3 3.60 8.00 -8 -6 3 6.20 5.60 8 6 -2 193.10 14.70 -8 -6 2 152.40 8.70 8 6 -1 324.90 18.90 -8 -6 1 309.10 12.30 8 6 0 47.50 10.10 -8 -6 0 39.40 6.70 8 6 1 137.80 10.80 -8 -6 -1 169.50 7.30 8 6 2 28.10 4.60 -8 -6 -2 30.20 4.30 8 6 3 474.20 17.00 -8 -6 -3 466.20 19.90 8 6 4 21.50 4.90 -8 -6 -4 28.20 5.30 8 6 5 14.70 5.70 -8 -6 -5 16.70 5.80 8 6 6 75.60 7.00 -8 -6 -6 86.40 9.10 8 6 7 51.00 6.20 -8 -6 -7 33.10 12.60 8 6 8 25.50 6.40 -8 -6 -8 6.80 15.30 -8 -6 -9 -5.20 14.60 8 7 -2 99.60 11.20 -8 -7 2 98.60 9.10 8 7 -1 49.10 11.20 -8 -7 1 19.10 6.00 8 7 0 -15.30 7.70 -8 -7 0 3.80 6.20 8 7 1 1148.70 56.70 -8 -7 -1 1186.80 51.70 8 7 2 9.70 7.10 -8 -7 -2 3.80 5.10 8 7 3 380.30 25.10 -8 -7 -3 391.90 15.40 8 7 4 1.90 5.10 -8 -7 -4 -7.90 7.20 8 7 5 2346.00 88.60 -8 -7 -5 2277.20 89.00 8 7 6 47.60 7.00 -8 -7 -6 52.40 8.00 8 7 7 3672.40 139.90 -8 -7 -7 3288.30 210.50 8 7 8 2.10 6.70 -8 -7 -8 22.00 17.30 -8 -8 -1 174.10 16.10 8 8 2 -4.00 8.80 -8 -8 -2 6.90 6.30 8 8 3 -5.40 7.60 -8 -8 -3 -1.40 6.40 8 8 4 306.30 22.70 -8 -8 -4 349.40 17.90 8 8 5 11.90 8.60 -8 -8 -5 -9.60 8.20 9 -1 -2 161.40 10.70 -9 1 2 138.00 17.70 9 -1 -1 -1.20 5.90 -9 1 1 15.00 12.10 9 -1 0 603.70 22.00 -9 1 0 516.80 36.30 9 0 -4 9.40 5.60 -9 0 4 11.60 12.50 9 0 -3 206.60 9.90 -9 0 3 187.10 13.10 9 0 -2 105.70 7.20 -9 0 2 114.20 10.30 9 0 -1 10.50 5.30 -9 0 1 18.40 7.60 9 0 0 106.10 7.10 -9 0 0 88.10 9.70 9 0 1 77.30 6.20 -9 0 -1 72.80 9.10 9 0 2 121.00 7.70 -9 0 -2 100.00 14.80 9 0 3 320.70 13.70 9 0 4 87.80 7.20 9 1 -5 3.00 5.20 9 1 -4 0.90 5.00 -9 -1 4 -6.00 10.50 9 1 -3 16.40 5.00 -9 -1 3 15.90 10.00 9 1 -2 477.30 16.10 -9 -1 2 521.40 31.30 9 1 -1 515.70 18.30 -9 -1 1 458.80 22.30 9 1 0 9.70 4.80 -9 -1 0 2.40 7.50 9 1 1 324.90 13.10 -9 -1 -1 326.80 15.50 9 1 2 260.60 12.50 -9 -1 -2 242.80 20.10 9 1 3 282.50 12.10 -9 -1 -3 263.40 24.20 9 1 4 743.90 26.20 -9 -1 -4 724.60 55.40 9 1 5 396.50 15.70 9 2 -5 193.70 11.40 -9 -2 5 205.60 12.90 9 2 -4 128.00 9.10 -9 -2 4 105.90 9.30 9 2 -3 133.10 7.30 -9 -2 3 130.50 14.80 9 2 -2 180.70 8.70 -9 -2 2 168.90 15.90 9 2 -1 66.30 5.40 -9 -2 1 88.40 12.30 9 2 0 1012.30 40.90 -9 -2 0 998.50 64.80 9 2 1 218.90 9.50 -9 -2 -1 212.90 9.60 9 2 2 -2.60 4.30 -9 -2 -2 8.80 11.10 9 2 3 55.70 4.90 -9 -2 -3 66.00 12.80 9 2 4 2945.30 94.70 -9 -2 -4 2731.10 172.80 9 2 5 682.60 22.70 -9 -2 -5 610.30 38.20 9 2 6 586.90 20.00 -9 -2 -6 525.30 35.90 -9 -3 5 5.60 7.00 9 3 -4 56.90 6.80 -9 -3 4 56.20 8.10 9 3 -3 110.80 8.20 -9 -3 3 101.80 8.30 9 3 -2 4.60 4.40 -9 -3 2 14.50 6.90 9 3 -1 18.80 4.20 -9 -3 1 12.10 6.30 9 3 0 10.00 4.20 -9 -3 0 15.90 6.80 9 3 1 188.70 8.40 -9 -3 -1 184.20 11.30 9 3 2 548.00 22.80 -9 -3 -2 491.30 22.00 9 3 3 153.30 7.60 -9 -3 -3 156.10 11.10 9 3 4 87.10 6.10 -9 -3 -4 59.20 13.90 9 3 5 161.90 8.30 -9 -3 -5 151.20 15.90 9 3 6 725.00 31.70 -9 -3 -6 665.60 44.50 9 3 7 -4.10 7.80 -9 -3 -7 35.00 15.70 -9 -4 4 8.20 7.30 9 4 -3 585.80 33.10 -9 -4 3 530.60 25.70 9 4 -2 618.10 26.20 -9 -4 2 579.30 27.90 9 4 -1 10.00 5.70 -9 -4 1 21.00 6.70 9 4 0 93.30 5.80 -9 -4 0 90.00 8.70 9 4 1 98.80 7.30 -9 -4 -1 94.00 6.90 9 4 2 148.00 9.30 -9 -4 -2 145.40 10.60 9 4 3 112.50 7.90 -9 -4 -3 109.00 13.90 9 4 4 -6.60 5.00 -9 -4 -4 7.80 7.80 9 4 5 99.90 8.40 -9 -4 -5 93.30 10.30 9 4 6 -3.80 6.00 -9 -4 -6 0.70 9.60 9 4 7 358.30 22.30 -9 -4 -7 281.00 16.20 -9 -5 3 162.60 11.20 9 5 -2 196.20 16.20 -9 -5 2 182.00 11.70 9 5 -1 193.10 14.60 -9 -5 1 144.70 11.20 9 5 0 59.60 10.30 -9 -5 0 57.40 7.60 9 5 1 89.50 11.50 -9 -5 -1 96.70 7.50 9 5 2 197.90 16.20 -9 -5 -2 175.00 8.90 9 5 3 563.40 23.10 -9 -5 -3 526.00 18.30 9 5 4 682.20 28.20 -9 -5 -4 618.10 29.80 9 5 5 123.80 8.40 -9 -5 -5 103.20 11.20 9 5 6 19.90 7.60 -9 -5 -6 24.10 9.80 9 5 7 6.30 8.10 -9 -5 -7 10.20 10.40 -9 -6 1 3.50 6.90 -9 -6 0 268.80 18.40 9 6 1 166.70 14.90 -9 -6 -1 170.90 11.80 9 6 2 81.10 11.70 -9 -6 -2 75.10 7.70 9 6 3 117.50 13.10 -9 -6 -3 112.50 7.90 9 6 4 11.00 6.00 -9 -6 -4 18.80 7.10 9 6 5 18.00 8.30 9 6 6 182.60 13.30 -9 -6 -6 86.80 18.10 loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 1.0