data_2241023 _cell_angle_alpha 90.000 _cell_angle_beta 101.251 _cell_angle_gamma 90.000 _cell_length_a 15.4915 _cell_length_b 9.3953 _cell_length_c 13.6501 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file wm5191Isup2.hkl _cod_data_source_block I _shelx_title ' resch2 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.41 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 4853.62 5368.42 299.52 o 3 0 0 413.28 723.34 107.06 o 4 0 0 15.80 85.08 99.02 o 5 0 0 40080.23 39076.88 1862.27 o 6 0 0 7244.29 6569.53 426.98 o 7 0 0 3967.46 4010.29 251.89 o 8 0 0 3833.83 3380.85 80.05 o 9 0 0 6141.94 5416.37 390.94 o 10 0 0 5021.23 4876.99 219.19 o 11 0 0 9057.09 8469.34 270.22 o 12 0 0 1288.37 1049.61 94.58 o 13 0 0 114.37 -11.27 65.03 o 14 0 0 1383.53 1371.56 80.89 o 15 0 0 259.63 227.32 43.23 o 16 0 0 3235.90 3020.63 155.95 o 17 0 0 773.70 942.68 72.84 o 18 0 0 15.21 104.68 62.13 o 19 0 0 289.54 345.28 72.24 o 20 0 0 41.11 67.20 67.62 o 1 1 0 984.95 774.31 90.80 o 2 1 0 4371.20 4811.16 339.53 o 3 1 0 1384.20 1214.25 76.72 o 4 1 0 635.24 683.39 56.67 o 5 1 0 222.98 222.69 48.58 o 6 1 0 6711.31 6780.98 127.47 o 7 1 0 5348.91 4892.52 101.93 o 8 1 0 9641.91 9649.62 137.86 o 9 1 0 1624.73 1785.10 65.63 o 10 1 0 60.15 51.82 37.16 o 11 1 0 1472.87 1557.24 97.80 o 12 1 0 41.16 40.03 45.55 o 13 1 0 2698.72 2726.75 80.88 o 14 1 0 211.11 251.57 37.52 o 15 1 0 135.01 119.37 38.75 o 16 1 0 144.01 34.20 48.80 o 17 1 0 748.90 693.67 58.84 o 18 1 0 617.35 632.62 53.18 o 19 1 0 6.42 -14.79 41.49 o 20 1 0 12.36 35.16 39.09 o 0 2 0 1198.25 950.71 93.15 o 1 2 0 2005.71 1911.08 203.83 o 2 2 0 20477.47 21093.63 999.08 o 3 2 0 55813.56 54749.18 269.86 o 4 2 0 2023.37 2689.52 66.39 o 5 2 0 2373.61 2292.65 61.65 o 6 2 0 462.99 264.71 37.25 o 7 2 0 1397.40 1147.89 54.65 o 8 2 0 464.50 470.80 39.69 o 9 2 0 510.40 437.01 45.24 o 10 2 0 1563.11 1712.49 66.63 o 11 2 0 187.54 202.91 41.18 o 12 2 0 554.18 678.94 60.41 o 13 2 0 507.28 699.26 50.25 o 14 2 0 1220.43 1289.34 57.27 o 15 2 0 158.23 168.17 38.27 o 16 2 0 129.22 98.71 37.38 o 17 2 0 0.50 -6.71 33.50 o 18 2 0 51.75 17.49 44.87 o 19 2 0 53.34 70.30 39.79 o 1 3 0 10294.48 7884.80 348.94 o 2 3 0 5325.68 4724.07 224.82 o 3 3 0 25267.29 22350.50 741.80 o 4 3 0 1098.73 1019.17 39.02 o 5 3 0 350.71 290.52 39.65 o 6 3 0 3655.99 2813.53 64.37 o 7 3 0 1496.17 1439.80 44.55 o 8 3 0 14781.07 13912.71 157.89 o 9 3 0 469.14 416.93 38.27 o 10 3 0 1719.61 1672.81 58.27 o 11 3 0 2052.94 2029.19 70.44 o 12 3 0 91.37 29.72 42.97 o 13 3 0 393.12 375.71 48.02 o 14 3 0 788.02 616.70 68.15 o 15 3 0 495.12 558.60 52.40 o 16 3 0 65.26 -0.96 49.06 o 17 3 0 113.32 124.86 46.41 o 18 3 0 427.40 375.11 43.40 o 19 3 0 274.31 188.58 64.54 o 0 4 0 26229.79 20676.95 198.69 o 1 4 0 5254.79 4584.77 96.43 o 2 4 0 1253.71 877.23 63.73 o 3 4 0 2133.99 1710.45 138.67 o 4 4 0 226.25 234.78 35.34 o 5 4 0 8854.38 8916.58 100.68 o 6 4 0 16974.72 18047.94 149.52 o 7 4 0 2447.23 2643.70 65.18 o 8 4 0 503.18 543.43 49.89 o 9 4 0 333.36 350.13 43.92 o 10 4 0 7122.18 7919.38 102.92 o 11 4 0 898.29 983.00 56.63 o 12 4 0 8.06 76.92 41.04 o 13 4 0 9.86 59.46 49.44 o 14 4 0 744.30 833.22 49.08 o 15 4 0 230.29 145.94 50.49 o 16 4 0 1031.41 854.32 56.27 o 17 4 0 8.04 27.38 49.05 o 18 4 0 1.86 44.09 51.50 o 19 4 0 236.80 171.76 41.36 o 1 5 0 1314.61 1292.80 168.34 o 2 5 0 219.85 223.35 53.45 o 3 5 0 649.20 524.52 52.54 o 4 5 0 4249.64 4772.62 399.48 o 5 5 0 4381.31 4954.70 79.58 o 6 5 0 500.52 565.39 40.31 o 7 5 0 1515.83 1649.68 41.86 o 8 5 0 302.77 356.07 56.62 o 9 5 0 3497.88 3282.01 54.13 o 10 5 0 20.42 34.08 35.26 o 11 5 0 396.24 549.21 53.72 o 12 5 0 6.17 2.17 39.44 o 13 5 0 0.09 34.20 53.24 o 14 5 0 108.66 71.32 51.10 o 15 5 0 325.29 385.69 63.37 o 16 5 0 245.05 332.08 64.60 o 17 5 0 77.37 63.85 46.33 o 18 5 0 3.62 16.53 46.29 o 0 6 0 7074.92 7094.93 112.85 o 1 6 0 1344.36 1215.86 46.76 o 2 6 0 4644.33 3959.61 248.42 o 3 6 0 2782.71 2370.81 93.52 o 4 6 0 2323.37 2630.56 155.83 o 5 6 0 3997.04 5127.14 76.20 o 6 6 0 70.41 63.11 31.00 o 7 6 0 5556.32 6081.47 78.56 o 8 6 0 140.44 65.99 39.19 o 9 6 0 4590.26 5237.94 128.02 o 10 6 0 2299.86 2461.64 57.06 o 11 6 0 701.42 823.51 54.44 o 12 6 0 1437.13 1776.98 52.62 o 13 6 0 171.54 106.51 70.17 o 14 6 0 260.56 374.20 59.94 o 15 6 0 34.05 19.58 47.07 o 16 6 0 381.64 482.33 76.49 o 17 6 0 278.22 367.56 64.19 o 1 7 0 818.92 808.47 50.54 o 2 7 0 3484.99 3168.81 97.30 o 3 7 0 2237.00 2255.84 137.99 o 4 7 0 1110.76 1358.36 65.78 o 5 7 0 1286.40 1306.19 66.33 o 6 7 0 17.26 4.83 37.80 o 7 7 0 35.14 0.75 42.85 o 8 7 0 2184.71 2625.99 67.27 o 9 7 0 11.97 -15.45 41.53 o 10 7 0 348.84 392.14 60.74 o 11 7 0 111.40 313.17 98.29 o 12 7 0 23.38 -28.54 51.35 o 13 7 0 1382.60 1775.93 102.87 o 14 7 0 19.37 -16.82 59.36 o 15 7 0 117.39 178.65 61.49 o 16 7 0 0.13 10.36 52.97 o 0 8 0 274.67 383.38 69.12 o 1 8 0 983.89 959.33 44.30 o 2 8 0 1535.83 1550.48 45.35 o 3 8 0 240.89 208.87 41.09 o 4 8 0 706.72 674.94 353.96 o 5 8 0 38.12 76.73 42.15 o 6 8 0 313.17 336.32 51.84 o 7 8 0 1062.59 1077.62 48.19 o 8 8 0 202.40 128.54 51.35 o 9 8 0 186.65 278.49 43.63 o 10 8 0 254.65 290.75 49.06 o 11 8 0 45.68 10.90 44.03 o 12 8 0 436.30 470.72 58.38 o 13 8 0 1.89 -4.92 42.69 o 14 8 0 70.05 105.07 49.77 o 15 8 0 38.08 22.25 42.84 o 1 9 0 2550.78 2691.32 153.41 o 2 9 0 4.96 8.43 72.34 o 3 9 0 3.08 5.15 48.91 o 4 9 0 507.75 504.26 45.30 o 5 9 0 245.51 288.68 54.56 o 6 9 0 709.59 737.15 133.16 o 7 9 0 147.11 161.14 46.35 o 8 9 0 262.95 341.73 47.55 o 9 9 0 601.61 650.85 39.28 o 10 9 0 1027.92 1330.68 59.51 o 11 9 0 36.36 51.43 41.46 o 12 9 0 52.47 71.29 48.47 o 13 9 0 23.38 22.22 56.52 o 14 9 0 32.27 60.12 59.42 o 0 10 0 227.25 281.19 54.50 o 1 10 0 171.17 166.25 76.68 o 2 10 0 460.48 505.26 79.77 o 3 10 0 207.79 161.63 67.20 o 4 10 0 114.43 120.17 38.34 o 5 10 0 336.48 394.13 70.36 o 6 10 0 41.82 -22.96 37.34 o 7 10 0 867.50 1012.49 59.10 o 8 10 0 18.03 67.71 43.73 o 9 10 0 141.13 198.61 53.66 o 10 10 0 143.98 116.85 40.30 o 11 10 0 6.35 2.71 46.02 o 12 10 0 143.63 166.96 35.61 o 1 11 0 2.96 -38.88 42.78 o 2 11 0 27.25 62.79 40.44 o 3 11 0 18.07 3.05 48.26 o 4 11 0 27.50 43.58 77.54 o 5 11 0 4.49 29.54 40.54 o 6 11 0 67.53 61.67 48.81 o 7 11 0 95.53 88.09 34.31 o 8 11 0 22.63 20.99 31.05 o 9 11 0 0.85 -30.39 34.61 o 0 12 0 240.48 167.47 85.47 o 1 12 0 45.63 -34.48 59.64 o 2 12 0 459.53 450.83 122.14 o 3 12 0 87.75 25.09 51.98 o 4 12 0 193.04 217.86 51.43 o 5 12 0 35.47 23.33 38.01 o -20 1 1 1.46 20.90 41.65 o -19 1 1 4.92 19.28 44.66 o -18 1 1 30.45 19.16 37.82 o -17 1 1 15.29 -3.93 37.65 o -16 1 1 352.38 351.21 45.68 o -15 1 1 1132.34 1132.18 53.14 o -14 1 1 551.34 652.44 58.74 o -13 1 1 13.16 -10.48 37.10 o -12 1 1 5.80 -35.31 35.31 o -11 1 1 1958.02 2246.66 106.84 o -10 1 1 3055.38 3106.20 208.91 o -9 1 1 239.53 167.51 45.70 o -8 1 1 1312.94 1078.78 41.90 o -7 1 1 372.66 385.55 41.03 o -6 1 1 1120.03 1080.94 61.28 o -5 1 1 17869.43 17174.27 251.83 o -4 1 1 10395.07 11024.97 242.79 o -3 1 1 5780.15 4990.23 115.09 o -2 1 1 5.18 12.22 48.08 o 1 1 1 11210.24 10991.27 286.76 o 2 1 1 2094.86 1802.53 69.31 o 3 1 1 1134.56 1279.32 64.41 o 4 1 1 3372.10 3680.43 177.78 o 5 1 1 1212.94 1366.13 61.01 o 6 1 1 16513.33 16976.47 232.50 o 7 1 1 395.34 468.76 45.35 o 8 1 1 3718.21 3657.62 74.48 o 9 1 1 3637.60 4061.26 75.80 o 10 1 1 6.54 -9.31 37.66 o 11 1 1 7682.07 7785.74 73.08 o 12 1 1 49.58 0.73 47.09 o 13 1 1 1108.70 950.35 45.37 o 14 1 1 942.43 860.64 57.05 o 15 1 1 18.56 -4.34 41.18 o 16 1 1 245.06 202.84 44.32 o 17 1 1 191.06 102.35 44.69 o 18 1 1 22.72 14.43 56.39 o 19 1 1 77.99 24.85 40.56 o -20 2 1 69.51 55.98 42.02 o -19 2 1 82.11 1.21 37.88 o -18 2 1 87.31 42.06 39.57 o -17 2 1 109.12 193.63 52.10 o -16 2 1 192.09 223.55 47.02 o -15 2 1 34.47 29.55 35.99 o -14 2 1 16.52 13.94 38.60 o -13 2 1 4572.72 4416.49 73.90 o -12 2 1 429.07 455.78 44.61 o -11 2 1 1605.36 1520.96 93.52 o -10 2 1 362.02 319.05 46.91 o -9 2 1 6.19 25.74 37.20 o -8 2 1 7543.89 7930.12 118.61 o -7 2 1 8336.65 8101.98 185.87 o -6 2 1 1364.88 1241.41 57.44 o -5 2 1 2245.81 1983.87 79.77 o -4 2 1 10708.11 9340.82 361.02 o -3 2 1 34896.42 38619.64 911.32 o -2 2 1 23461.99 21548.96 748.49 o -1 2 1 2280.10 1773.25 99.96 o 0 2 1 15886.58 14656.22 759.26 o 1 2 1 1130.13 1099.41 74.90 o 2 2 1 645.07 552.48 43.67 o 3 2 1 138688.36 119740.34 4101.23 o 4 2 1 2628.22 2008.96 55.29 o 5 2 1 5895.01 5710.80 123.97 o 6 2 1 269.00 296.01 39.29 o 7 2 1 402.54 324.20 36.87 o 8 2 1 15193.73 14681.82 171.16 o 9 2 1 6985.95 7218.24 360.42 o 10 2 1 499.63 516.48 46.81 o 11 2 1 39.14 90.43 50.85 o 12 2 1 1782.82 1898.34 57.64 o 13 2 1 3071.79 3015.04 75.54 o 14 2 1 2079.53 2143.37 74.32 o 15 2 1 519.88 447.94 43.09 o 16 2 1 5.16 -36.45 36.45 o 17 2 1 670.49 739.12 55.74 o 18 2 1 49.35 -19.99 50.90 o 19 2 1 1065.13 1044.75 68.78 o -19 3 1 0.89 -20.06 39.23 o -18 3 1 140.93 127.60 63.31 o -17 3 1 118.39 162.86 39.95 o -16 3 1 167.81 29.63 60.36 o -15 3 1 286.21 130.96 66.19 o -14 3 1 119.78 147.37 44.22 o -13 3 1 94.01 45.25 50.12 o -12 3 1 1123.94 1100.11 45.86 o -11 3 1 142.78 153.89 51.40 o -10 3 1 1728.07 1733.98 57.39 o -9 3 1 17.59 -25.75 46.20 o -8 3 1 924.65 1087.11 62.89 o -7 3 1 1325.93 1338.36 58.51 o -6 3 1 4824.73 4178.18 179.86 o -5 3 1 3446.85 3369.52 362.01 o -4 3 1 5658.70 5713.28 88.99 o -3 3 1 690.92 677.82 47.05 o -2 3 1 2193.19 1494.62 81.38 o -1 3 1 2015.04 1810.29 57.86 o 0 3 1 2236.82 2437.47 76.09 o 1 3 1 3764.53 2835.20 175.71 o 2 3 1 1243.71 1343.29 57.51 o 3 3 1 1485.69 1353.14 53.19 o 4 3 1 96.79 164.02 31.62 o 5 3 1 7880.55 7218.48 106.16 o 6 3 1 874.62 683.48 54.75 o 7 3 1 74.14 187.98 45.19 o 8 3 1 404.22 327.21 46.66 o 9 3 1 2.18 -3.14 41.21 o 10 3 1 244.18 248.66 49.37 o 11 3 1 565.76 777.14 41.82 o 12 3 1 2325.35 2465.97 88.60 o 13 3 1 122.79 81.06 43.04 o 14 3 1 113.29 145.64 39.86 o 15 3 1 0.28 12.57 44.02 o 16 3 1 54.49 14.27 50.98 o 17 3 1 76.04 -13.01 66.46 o 18 3 1 5.38 52.10 45.20 o 19 3 1 19.69 39.01 38.86 o -19 4 1 24.22 36.36 38.68 o -18 4 1 320.12 404.82 49.86 o -17 4 1 12.64 88.39 38.45 o -16 4 1 18.52 41.83 42.73 o -15 4 1 293.25 276.76 51.62 o -14 4 1 69.64 109.51 44.39 o -13 4 1 373.57 328.08 52.49 o -12 4 1 81.96 42.23 50.38 o -11 4 1 1480.81 1743.07 71.40 o -10 4 1 1211.56 1298.13 59.82 o -9 4 1 1767.55 2022.54 72.86 o -8 4 1 229.86 186.93 54.85 o -7 4 1 2934.27 3223.44 84.11 o -6 4 1 5693.99 5943.72 416.58 o -5 4 1 138.53 166.79 41.82 o -4 4 1 1741.36 1511.34 56.05 o -3 4 1 84.26 89.41 51.15 o -2 4 1 1955.99 1809.53 57.93 o -1 4 1 2857.91 2310.97 62.04 o 0 4 1 4083.63 3418.75 95.44 o 1 4 1 1376.67 1253.45 102.81 o 2 4 1 3800.25 3296.98 72.47 o 3 4 1 6234.46 6250.07 422.27 o 4 4 1 111.84 105.31 28.47 o 5 4 1 17875.94 18506.11 356.44 o 6 4 1 9002.85 10205.26 99.80 o 7 4 1 47.43 -9.64 39.79 o 8 4 1 2879.80 2675.93 64.76 o 9 4 1 659.45 628.35 41.53 o 10 4 1 5937.06 6085.62 102.07 o 11 4 1 75.36 69.73 48.05 o 12 4 1 1496.83 1525.87 53.71 o 13 4 1 553.93 442.12 69.15 o 14 4 1 851.61 786.77 62.41 o 15 4 1 862.51 746.37 57.32 o 16 4 1 173.52 279.87 62.21 o 17 4 1 267.02 328.85 54.15 o 18 4 1 12.07 -34.51 38.99 o -18 5 1 7.57 -50.81 50.81 o -17 5 1 1.58 -43.06 43.06 o -16 5 1 113.27 102.17 71.54 o -15 5 1 645.31 686.05 61.56 o -14 5 1 47.36 43.24 58.53 o -13 5 1 1.73 -13.80 53.16 o -12 5 1 474.97 444.84 46.02 o -11 5 1 1842.40 1683.16 80.02 o -10 5 1 993.63 1004.32 52.07 o -9 5 1 480.14 563.99 60.49 o -8 5 1 670.40 727.30 50.43 o -7 5 1 531.50 559.25 45.80 o -6 5 1 205.28 189.93 33.18 o -5 5 1 8536.58 8868.22 97.51 o -4 5 1 2316.64 2195.78 115.32 o -3 5 1 1879.79 1575.27 49.83 o -2 5 1 63.56 150.44 41.61 o -1 5 1 1415.73 1116.11 58.47 o 0 5 1 8000.55 7442.25 659.11 o 1 5 1 7785.38 6026.75 211.26 o 2 5 1 1930.60 1761.42 50.01 o 3 5 1 379.90 281.68 52.15 o 4 5 1 2924.93 2644.53 104.48 o 5 5 1 2000.93 1706.96 97.55 o 6 5 1 4003.67 4045.53 85.04 o 7 5 1 303.93 236.56 38.25 o 8 5 1 749.64 985.67 61.78 o 9 5 1 28.38 55.16 43.04 o 10 5 1 143.95 259.22 65.00 o 11 5 1 2660.46 2966.29 64.67 o 12 5 1 0.18 25.36 41.87 o 13 5 1 737.03 857.14 62.77 o 14 5 1 219.60 341.80 58.25 o 15 5 1 77.29 190.44 73.97 o 16 5 1 844.91 978.66 69.43 o 17 5 1 60.90 66.58 54.84 o 18 5 1 112.70 104.50 66.88 o -17 6 1 20.02 12.59 54.67 o -16 6 1 37.84 116.85 72.49 o -15 6 1 242.17 391.97 63.67 o -14 6 1 31.19 13.15 71.64 o -13 6 1 699.78 626.67 69.68 o -12 6 1 309.43 309.45 52.05 o -11 6 1 141.83 61.96 40.57 o -10 6 1 120.45 136.29 35.52 o -9 6 1 986.01 1039.04 47.60 o -8 6 1 23.78 50.62 49.43 o -7 6 1 3517.89 3516.51 61.04 o -6 6 1 67.26 40.67 35.65 o -5 6 1 165.83 183.79 48.12 o -4 6 1 571.66 589.77 41.83 o -3 6 1 1400.18 1381.20 71.60 o -2 6 1 4526.94 4120.36 244.02 o -1 6 1 39.86 78.14 37.26 o 0 6 1 25.64 65.82 33.89 o 1 6 1 983.98 1011.48 50.42 o 2 6 1 2067.95 2491.11 130.19 o 3 6 1 3614.09 3694.64 131.61 o 4 6 1 1150.69 1226.53 47.81 o 5 6 1 361.96 398.81 50.99 o 6 6 1 3.17 0.27 31.65 o 7 6 1 1778.87 1667.49 54.17 o 8 6 1 492.99 532.96 61.57 o 9 6 1 3985.19 4790.88 64.92 o 10 6 1 16.34 48.43 43.88 o 11 6 1 59.84 44.06 41.51 o 12 6 1 101.98 16.34 50.80 o 13 6 1 249.20 171.07 62.27 o 14 6 1 196.53 400.58 76.16 o 15 6 1 12.54 -20.76 60.90 o 16 6 1 8.32 15.94 49.09 o 17 6 1 4.53 136.32 60.54 o -16 7 1 0.25 -9.06 63.59 o -15 7 1 7.96 -74.20 99.22 o -14 7 1 116.45 235.72 67.82 o -13 7 1 93.25 113.88 52.93 o -12 7 1 1159.88 1381.21 52.74 o -11 7 1 28.64 26.46 38.07 o -10 7 1 6.17 59.71 44.11 o -9 7 1 467.69 524.31 50.09 o -8 7 1 473.11 407.12 48.79 o -7 7 1 239.43 267.08 53.45 o -6 7 1 4264.20 4345.52 325.72 o -5 7 1 18.91 -15.35 60.57 o -4 7 1 793.26 824.18 62.06 o -3 7 1 408.87 455.24 46.45 o -2 7 1 927.00 1081.28 54.87 o -1 7 1 3345.51 3470.38 138.98 o 0 7 1 10.17 20.30 41.36 o 1 7 1 39.30 54.19 50.75 o 2 7 1 3965.74 3640.56 177.82 o 3 7 1 22.33 -18.57 64.91 o 4 7 1 1692.63 1639.02 79.46 o 5 7 1 204.42 252.81 46.16 o 6 7 1 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