data_I # 5062 in P21/c _audit_creation_date 07-10-15 _audit_creation_method CRYSTALS _cell_length_a 12.373(7) _cell_angle_alpha 90 _cell_length_b 9.807(5) _cell_angle_beta 91.084(3) _cell_length_c 9.942(3) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 4.06429 # Status flags: # o - used in refinement # < - excluded by I/sigmaI cutoff # x - excluded for another reason loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 1 0 0 3.30 0.00 1.60 x 2 0 0 1.60 0.00 3.90 x 4 0 0 33763.60 35565.70 1509.80 o 5 0 0 21.90 1.08 9.40 o 6 0 0 1796.10 2114.66 54.50 o 7 0 0 8102.20 8346.52 208.50 o 8 0 0 643.10 567.32 32.70 o 9 0 0 3541.50 3698.14 108.00 o 10 0 0 3317.10 3302.34 105.80 o 11 0 0 820.90 859.47 41.30 o 12 0 0 580.80 550.82 38.80 o 13 0 0 328.20 451.63 41.20 o 14 0 0 217.20 196.65 34.30 o 15 0 0 -17.50 4.19 65.00 o 1 1 0 3.30 0.00 3.20 x 2 1 0 20647.10 0.00 1595.80 x 5 1 0 1002.90 993.96 26.70 o 6 1 0 -19.30 34.61 8.50 o 7 1 0 23151.20 22106.72 416.40 o 8 1 0 1286.40 1228.59 32.20 o 9 1 0 25.90 14.06 10.70 o 10 1 0 377.10 450.92 22.60 o 11 1 0 210.50 207.50 19.50 o 12 1 0 165.40 165.83 17.40 o 13 1 0 117.50 151.94 21.00 o 14 1 0 156.60 256.24 23.10 o 15 1 0 505.10 430.01 45.30 o 0 2 0 310.70 389.98 13.10 o 1 2 0 14236.10 15112.36 251.90 o 2 2 0 9699.50 10048.02 172.40 o 3 2 0 1095.80 1051.72 24.30 o 4 2 0 43.20 40.58 7.50 o 5 2 0 46920.40 46002.30 883.70 o 6 2 0 5934.40 6261.94 114.00 o 7 2 0 2625.80 2602.18 58.50 o 8 2 0 38888.20 38318.98 808.20 o 9 2 0 6350.20 6465.91 119.10 o 10 2 0 2729.10 2709.42 70.20 o 11 2 0 12697.60 11784.13 259.50 o 12 2 0 812.10 752.64 30.90 o 13 2 0 175.80 218.96 22.30 o 14 2 0 94.50 1.74 28.40 o 1 3 0 13189.70 14269.53 234.00 o 2 3 0 17531.80 18174.17 312.10 o 3 3 0 18812.80 19319.19 350.90 o 4 3 0 6222.80 5843.41 119.20 o 5 3 0 558.90 563.39 17.10 o 6 3 0 14.60 41.06 9.30 o 7 3 0 10985.40 10291.96 209.50 o 8 3 0 1377.90 1246.90 35.30 o 9 3 0 15515.90 15046.42 284.60 o 10 3 0 7954.90 8118.82 162.90 o 11 3 0 13818.90 13755.19 280.70 o 12 3 0 1790.40 1988.58 50.80 o 13 3 0 467.10 614.32 31.20 o 14 3 0 1394.80 1449.36 53.10 o 0 4 0 5560.70 5048.15 158.50 o 1 4 0 204.40 99.87 13.20 o 2 4 0 8883.90 8496.46 165.10 o 3 4 0 3285.30 3070.07 64.20 o 4 4 0 111.90 122.52 12.90 o 5 4 0 1060.40 1029.76 27.90 o 6 4 0 6743.00 6385.58 137.80 o 7 4 0 1795.50 1724.93 43.90 o 8 4 0 74.90 44.10 14.30 o 9 4 0 910.70 923.96 30.20 o 10 4 0 523.20 473.79 26.80 o 11 4 0 175.80 171.90 20.10 o 12 4 0 219.90 364.11 24.90 o 13 4 0 1085.20 1101.07 48.00 o 14 4 0 273.20 339.69 36.10 o 1 5 0 44698.00 44963.19 787.90 o 2 5 0 1394.10 1189.14 32.30 o 3 5 0 8937.20 9238.91 158.70 o 4 5 0 1396.50 1373.01 34.40 o 5 5 0 6605.20 7178.09 124.30 o 6 5 0 4080.40 3978.74 80.30 o 7 5 0 585.30 593.99 24.40 o 8 5 0 592.80 601.68 25.70 o 9 5 0 817.30 885.90 30.60 o 10 5 0 10.20 14.13 17.20 o 11 5 0 4033.70 3773.33 103.30 o 12 5 0 3716.50 4119.60 105.20 o 13 5 0 122.00 65.11 29.40 o 0 6 0 21315.60 20221.78 495.90 o 1 6 0 2748.20 2487.96 59.10 o 2 6 0 7442.90 8144.58 143.80 o 3 6 0 3808.30 3662.13 76.30 o 4 6 0 3825.70 3799.51 79.90 o 5 6 0 106.40 106.19 15.40 o 6 6 0 1152.00 1056.25 35.40 o 7 6 0 164.60 149.28 18.20 o 8 6 0 7976.00 8141.70 160.30 o 9 6 0 492.30 584.99 25.70 o 10 6 0 3887.40 3851.74 90.20 o 11 6 0 2419.70 2467.25 66.60 o 12 6 0 114.80 170.12 30.60 o 13 6 0 21.40 21.48 46.20 o 1 7 0 849.00 788.11 29.80 o 2 7 0 1278.30 1322.08 40.20 o 3 7 0 15490.80 15025.72 284.70 o 4 7 0 44.90 3.36 17.60 o 5 7 0 1468.50 1717.55 41.70 o 6 7 0 7586.90 7661.37 150.80 o 7 7 0 383.20 413.87 26.60 o 8 7 0 381.40 438.12 24.50 o 9 7 0 823.00 788.07 35.60 o 10 7 0 -4.90 27.91 24.30 o 11 7 0 681.70 750.05 39.10 o 12 7 0 320.40 421.31 37.90 o 0 8 0 23043.70 23285.25 728.10 o 1 8 0 4202.20 4175.84 106.60 o 2 8 0 13717.60 13497.67 254.00 o 3 8 0 6083.80 6339.39 148.90 o 4 8 0 354.40 326.32 24.60 o 5 8 0 -30.30 1.16 18.60 o 6 8 0 57.70 46.41 22.00 o 7 8 0 104.10 113.60 22.20 o 8 8 0 3021.00 3003.73 79.70 o 9 8 0 153.30 215.95 27.30 o 10 8 0 756.80 913.59 43.70 o 11 8 0 714.30 843.65 49.90 o 1 9 0 6323.10 6637.58 124.60 o 2 9 0 7938.70 8203.97 148.00 o 3 9 0 6.90 18.47 24.40 o 4 9 0 496.90 379.95 31.40 o 5 9 0 2799.90 2725.89 73.90 o 6 9 0 789.60 786.29 42.80 o 7 9 0 1643.50 1521.27 54.80 o 8 9 0 549.80 668.32 38.10 o 9 9 0 117.00 34.36 34.00 o 10 9 0 236.20 321.61 65.90 o 0 10 0 9246.60 8361.67 266.50 o 1 10 0 287.80 264.41 35.10 o 2 10 0 421.30 255.13 35.30 o 3 10 0 150.80 203.79 32.60 o 4 10 0 19.90 17.08 27.00 o 5 10 0 1315.50 1460.49 53.00 o 6 10 0 2350.90 2436.65 71.30 o 7 10 0 1608.60 1751.61 70.60 o 8 10 0 1863.20 2004.26 84.50 o 1 11 0 1096.90 1059.53 49.40 o 2 11 0 57.00 0.01 31.40 o 3 11 0 1966.50 1841.22 68.30 o 4 11 0 130.20 185.84 41.40 o 5 11 0 365.70 419.94 45.60 o 6 11 0 200.10 264.55 83.20 o -15 1 1 310.90 288.93 50.20 o -14 1 1 641.20 630.00 44.30 o -13 1 1 222.80 283.62 22.30 o -12 1 1 65.90 60.45 15.90 o -11 1 1 3833.00 3846.72 97.50 o -10 1 1 5404.90 5264.44 113.00 o -9 1 1 102.00 63.68 13.70 o -8 1 1 1550.40 1534.45 35.70 o -7 1 1 21.50 16.97 10.80 o -6 1 1 8831.30 9025.76 186.80 o -5 1 1 45754.00 47244.32 978.30 o -4 1 1 4455.20 4604.64 90.30 o -1 1 1 3.40 0.00 3.40 x 0 1 1 8600.20 0.00 210.60 x 1 1 1 11.30 0.00 6.40 x 4 1 1 155.40 153.78 8.00 o 5 1 1 33573.60 34491.61 690.00 o 6 1 1 12231.70 12062.83 257.50 o 7 1 1 8340.30 8745.28 153.20 o 8 1 1 2909.40 2685.75 56.40 o 9 1 1 3236.50 3184.47 64.60 o 10 1 1 2988.20 2955.93 69.00 o 11 1 1 3028.30 2922.89 78.20 o 12 1 1 409.90 486.27 24.20 o 13 1 1 239.40 229.03 28.90 o 14 1 1 156.90 122.26 24.90 o 15 1 1 653.60 716.50 54.10 o -14 2 1 108.30 125.93 25.80 o -13 2 1 130.30 147.75 29.30 o -12 2 1 1851.40 1896.10 57.00 o -11 2 1 370.70 408.90 21.40 o -10 2 1 1111.20 1196.81 33.00 o -9 2 1 1905.50 1945.47 43.20 o -8 2 1 492.60 566.47 22.10 o -7 2 1 16261.00 16093.16 306.10 o -6 2 1 62915.30 63376.77 2294.00 o -5 2 1 33.10 40.62 8.60 o -4 2 1 7341.60 7922.58 138.80 o -3 2 1 29963.30 29793.77 609.70 o -2 2 1 420.70 571.61 11.60 o -1 2 1 1.20 5.17 4.40 o 1 2 1 28688.70 29630.94 528.10 o 2 2 1 21731.20 22722.66 398.60 o 3 2 1 674.20 573.37 15.90 o 4 2 1 16154.00 15716.06 306.10 o 5 2 1 17188.70 16225.16 338.60 o 6 2 1 22268.30 21856.44 423.80 o 7 2 1 20569.40 20020.61 365.50 o 8 2 1 5844.60 5813.24 109.30 o 9 2 1 2655.00 2616.55 59.50 o 10 2 1 838.10 923.89 29.90 o 11 2 1 1067.10 994.16 38.80 o 12 2 1 71.50 61.62 23.30 o 13 2 1 1038.70 1062.80 48.90 o 14 2 1 599.20 641.93 34.10 o -14 3 1 250.00 364.10 26.80 o -13 3 1 1216.40 1377.60 55.10 o -12 3 1 1245.30 1159.32 46.70 o -11 3 1 1486.10 1614.15 45.50 o -10 3 1 3491.90 3416.07 79.40 o -9 3 1 1188.80 1381.18 35.10 o -8 3 1 -7.70 0.56 10.90 o -7 3 1 414.50 446.78 17.30 o -6 3 1 14976.80 14775.60 270.00 o -5 3 1 583.20 590.50 20.80 o -4 3 1 1098.60 1089.30 28.90 o -3 3 1 3031.20 2776.89 60.00 o -2 3 1 5746.00 5559.52 101.30 o -1 3 1 33436.30 34139.15 587.20 o 0 3 1 10048.30 10422.40 177.00 o 1 3 1 21733.10 22101.07 378.60 o 2 3 1 1664.80 1671.48 34.40 o 3 3 1 95.90 129.49 8.50 o 4 3 1 733.20 704.79 21.10 o 5 3 1 102.40 227.47 11.10 o 6 3 1 13650.10 12752.00 253.10 o 7 3 1 1746.90 1779.33 39.30 o 8 3 1 1440.50 1455.35 35.70 o 9 3 1 68.20 83.11 15.40 o 10 3 1 1770.90 1827.30 48.60 o 11 3 1 634.70 585.68 28.30 o 12 3 1 2.30 0.05 20.30 o 13 3 1 483.50 619.52 31.30 o 14 3 1 168.80 178.81 40.30 o -14 4 1 4717.80 5039.02 167.20 o -13 4 1 194.40 236.86 31.30 o -12 4 1 1497.00 1510.77 49.60 o -11 4 1 43.70 20.49 19.90 o -10 4 1 30.10 48.01 15.00 o -9 4 1 1962.60 2003.15 47.00 o -8 4 1 1106.40 1082.23 33.50 o -7 4 1 4461.20 4167.32 91.80 o -6 4 1 24.10 6.51 11.20 o -5 4 1 -25.10 15.19 9.80 o -4 4 1 43310.90 42939.37 747.90 o -3 4 1 17203.80 17320.94 303.20 o -2 4 1 23147.50 23637.08 417.80 o -1 4 1 2072.80 1851.17 44.60 o 0 4 1 38428.00 40237.07 696.70 o 1 4 1 15690.80 15400.46 293.50 o 2 4 1 27035.10 28183.56 464.70 o 3 4 1 217.90 174.60 13.90 o 4 4 1 18438.30 18263.94 315.70 o 5 4 1 9012.30 8754.97 163.10 o 6 4 1 6087.50 5576.91 121.60 o 7 4 1 1971.30 2093.64 45.30 o 8 4 1 2318.20 2249.96 50.80 o 9 4 1 1225.70 1444.70 33.80 o 10 4 1 1065.40 1194.07 39.10 o 11 4 1 5.60 11.48 21.60 o 12 4 1 1450.70 1532.64 49.90 o 13 4 1 634.20 737.41 32.20 o 14 4 1 1584.40 1625.33 78.60 o -13 5 1 1261.20 1460.72 59.60 o -12 5 1 1180.60 1314.98 47.70 o -11 5 1 1102.30 1177.68 44.60 o -10 5 1 152.80 137.80 21.90 o -9 5 1 1331.00 1393.14 40.20 o -8 5 1 31.40 71.81 17.40 o -7 5 1 315.20 284.59 17.30 o -6 5 1 2573.70 2381.79 68.20 o -5 5 1 254.40 320.11 18.20 o -4 5 1 722.90 713.50 23.70 o -3 5 1 1418.90 1387.27 34.90 o -2 5 1 609.60 831.41 20.70 o -1 5 1 13430.90 12897.63 234.50 o 0 5 1 6291.00 6271.55 113.20 o 1 5 1 7.20 14.26 13.60 o 2 5 1 4614.70 4860.09 87.90 o 3 5 1 5012.70 4787.42 108.00 o 4 5 1 32.10 62.93 10.40 o 5 5 1 3431.70 3478.22 67.20 o 6 5 1 361.40 271.06 20.00 o 7 5 1 -2.00 8.47 14.60 o 8 5 1 810.60 784.67 29.80 o 9 5 1 194.70 266.91 20.90 o 10 5 1 367.50 428.47 27.40 o 11 5 1 197.30 232.94 30.30 o 12 5 1 967.00 1098.59 44.90 o 13 5 1 643.90 681.48 42.40 o -13 6 1 117.70 36.82 38.60 o -12 6 1 11.70 0.15 22.00 o -11 6 1 1335.50 1212.60 49.10 o -10 6 1 232.40 216.39 22.90 o -9 6 1 7208.90 7305.95 141.60 o -8 6 1 3221.00 3143.17 79.60 o -7 6 1 2715.70 2889.69 62.20 o -6 6 1 3549.00 3497.79 77.00 o -5 6 1 2186.30 2201.98 51.80 o -4 6 1 12270.60 12009.94 208.90 o -3 6 1 224.10 142.72 17.30 o -2 6 1 11187.90 10890.78 202.40 o -1 6 1 1771.90 1811.25 45.20 o 0 6 1 13.10 103.66 12.00 o 1 6 1 368.80 319.26 20.60 o 2 6 1 2009.20 2099.36 47.40 o 3 6 1 741.80 569.42 28.00 o 4 6 1 5567.90 5523.99 104.20 o 5 6 1 374.30 334.31 21.20 o 6 6 1 4626.50 4792.70 91.70 o 7 6 1 1662.20 1659.73 54.60 o 8 6 1 7180.10 7040.32 153.80 o 9 6 1 2537.10 2618.58 61.30 o 10 6 1 159.40 157.33 23.80 o 11 6 1 953.80 983.80 40.90 o 12 6 1 132.70 98.76 30.70 o 13 6 1 92.70 72.12 53.40 o -12 7 1 241.80 296.17 56.10 o -11 7 1 244.30 280.76 30.50 o -10 7 1 12.70 4.49 20.00 o -9 7 1 -21.50 60.41 29.00 o -8 7 1 3924.40 3876.34 89.70 o -7 7 1 3472.80 3234.06 81.90 o -6 7 1 6134.10 6215.04 123.00 o -5 7 1 15513.20 15613.95 276.00 o -4 7 1 809.40 630.14 36.30 o -3 7 1 7685.00 7399.98 138.40 o -2 7 1 1050.30 993.30 35.40 o -1 7 1 3402.70 3469.57 68.50 o 0 7 1 135.40 152.60 17.70 o 1 7 1 4538.20 4573.11 91.00 o 2 7 1 4452.80 4139.73 91.50 o 3 7 1 2570.40 2722.68 56.60 o 4 7 1 7017.60 6788.08 129.80 o 5 7 1 8652.20 8791.17 162.60 o 6 7 1 7408.90 7633.97 143.90 o 7 7 1 12982.80 13247.79 242.00 o 8 7 1 2689.20 2753.75 73.80 o 9 7 1 19.50 1.57 19.50 o 10 7 1 40.10 57.99 22.20 o 11 7 1 571.10 495.59 36.70 o 12 7 1 -30.80 18.67 35.60 o -11 8 1 -13.50 14.34 39.20 o -10 8 1 22.50 9.80 33.60 o -9 8 1 43.30 0.01 32.10 o -8 8 1 102.10 10.75 37.10 o -7 8 1 15.60 5.92 18.80 o -6 8 1 448.20 514.86 32.00 o -5 8 1 593.90 734.28 29.70 o -4 8 1 2898.10 2983.10 71.20 o -3 8 1 199.50 156.56 22.50 o -2 8 1 164.00 171.90 20.20 o -1 8 1 3173.00 3245.07 72.70 o 0 8 1 6686.30 6406.63 134.50 o 1 8 1 2379.20 2369.83 58.70 o 2 8 1 166.40 68.08 23.10 o 3 8 1 12.70 21.96 18.80 o 4 8 1 5088.70 5172.73 105.60 o 5 8 1 313.30 338.21 27.00 o 6 8 1 56.20 69.00 19.60 o 7 8 1 323.10 217.05 29.80 o 8 8 1 78.80 74.67 20.60 o 9 8 1 46.00 14.73 23.50 o 10 8 1 68.20 79.75 26.40 o 11 8 1 132.90 123.79 47.10 o -9 9 1 993.80 1156.73 46.90 o -8 9 1 273.00 336.11 38.80 o -7 9 1 53.20 19.54 27.00 o -6 9 1 460.70 470.19 32.50 o -5 9 1 1984.60 1852.45 65.30 o -4 9 1 353.80 233.94 30.10 o -3 9 1 16918.60 16018.48 309.60 o -2 9 1 173.50 201.86 23.10 o -1 9 1 1198.60 1157.74 41.40 o 0 9 1 18.80 33.61 19.90 o 1 9 1 293.60 237.68 28.20 o 2 9 1 3378.50 3404.71 78.00 o 3 9 1 4397.20 4213.40 101.30 o 4 9 1 39.70 3.52 23.60 o 5 9 1 2724.10 2506.20 86.20 o 6 9 1 1547.90 1579.07 52.70 o 7 9 1 2196.10 2127.08 67.00 o 8 9 1 82.70 50.97 24.70 o 9 9 1 747.60 811.92 41.40 o 10 9 1 264.20 284.88 96.90 o -8 10 1 520.80 682.31 56.30 o -7 10 1 1986.30 2094.12 70.40 o -6 10 1 911.70 932.24 40.00 o -5 10 1 90.80 60.51 35.20 o -4 10 1 4204.10 4399.83 105.80 o -3 10 1 382.70 356.02 31.10 o -2 10 1 226.30 169.98 33.40 o -1 10 1 307.90 399.97 28.60 o 0 10 1 -16.20 2.52 23.90 o 1 10 1 48.40 95.10 24.30 o 2 10 1 744.70 629.54 40.90 o 3 10 1 984.00 943.46 45.50 o 4 10 1 1362.20 1272.68 49.70 o 5 10 1 206.40 210.63 28.00 o 6 10 1 1418.10 1422.24 55.10 o 7 10 1 196.90 246.73 32.40 o 8 10 1 711.10 918.19 74.50 o -6 11 1 311.10 346.36 88.20 o -5 11 1 -85.90 0.06 37.30 o -4 11 1 1225.40 1487.99 57.80 o -3 11 1 875.50 836.34 49.10 o -2 11 1 86.50 0.49 34.50 o -1 11 1 3092.70 3036.04 96.10 o 0 11 1 731.90 722.87 40.90 o 1 11 1 433.60 447.75 41.30 o 2 11 1 0.60 7.76 47.41 o 3 11 1 1266.70 1385.49 55.30 o 4 11 1 443.90 633.46 43.30 o 5 11 1 135.40 172.90 32.90 o 6 11 1 229.50 160.71 124.60 o -1 12 1 220.50 248.36 67.30 o 0 12 1 3261.90 3718.35 189.50 o -14 0 2 16.50 3.56 28.60 o -13 0 2 1148.20 1172.25 60.70 o -12 0 2 926.30 889.22 56.20 o -11 0 2 5684.40 5730.48 191.40 o -10 0 2 981.80 1051.49 45.50 o -9 0 2 2083.20 2053.67 68.30 o -8 0 2 4637.80 4660.60 143.40 o -7 0 2 5755.00 6253.06 164.10 o -6 0 2 9226.80 9183.95 260.90 o -5 0 2 10119.30 10133.87 312.20 o -4 0 2 1650.90 1912.23 52.80 o 1 0 2 5330.30 5877.16 246.20 o 3 0 2 800.40 518.05 28.40 o 4 0 2 20409.10 23102.02 617.50 o 5 0 2 532.60 477.57 21.70 o 6 0 2 1530.10 1886.32 64.60 o 7 0 2 25407.30 23990.88 661.90 o 8 0 2 17335.50 16546.75 439.20 o 9 0 2 1535.40 1466.15 52.40 o 10 0 2 4966.50 4758.91 161.20 o 11 0 2 9.60 0.33 14.30 o 12 0 2 1456.00 1391.27 76.00 o 13 0 2 2176.20 2363.83 89.50 o 14 0 2 43.10 44.38 45.40 o 15 0 2 -10.00 0.08 72.20 o -14 1 2 219.00 151.86 27.60 o -13 1 2 41.00 41.70 22.60 o -12 1 2 740.50 872.26 32.60 o -11 1 2 926.30 932.78 37.40 o -10 1 2 6177.00 5896.77 133.60 o -9 1 2 153.60 211.02 14.00 o -8 1 2 923.90 891.69 24.30 o -7 1 2 15.60 3.78 8.10 o -6 1 2 72.60 28.51 8.60 o -5 1 2 5867.50 5578.59 120.30 o -4 1 2 13153.80 13395.49 274.70 o -3 1 2 26003.50 27025.90 631.80 o -2 1 2 11264.20 12028.47 236.50 o 1 1 2 15020.90 15682.28 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