# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 41114BM in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 253.28 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7798 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5576 _cell_length_b 8.4054 _cell_length_c 13.7948 _cell_angle_alpha 96.672 _cell_angle_beta 98.394 _cell_angle_gamma 98.975 _shelx_F_squared_multiplier 1.000 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 1 0 0 575.86 618.70 39.55 o 2 0 0 351.42 339.51 28.52 o 3 0 0 351.53 282.77 21.91 o 4 0 0 51343.09 50945.99 2443.89 o 5 0 0 3333.74 3630.58 229.77 o 6 0 0 853.48 881.17 78.49 o 7 0 0 6129.88 5800.02 364.88 o 8 0 0 4926.02 4379.00 291.79 o 9 0 0 333.41 395.86 67.91 o -9 1 0 119.41 128.61 38.43 o -8 1 0 7585.53 7219.77 450.32 o -7 1 0 2707.65 2556.14 180.08 o -6 1 0 4476.10 4172.46 264.92 o -5 1 0 526.08 492.09 48.24 o -4 1 0 27986.00 25933.74 1157.72 o -3 1 0 56.34 66.47 27.04 o -2 1 0 10125.49 10226.47 746.12 o -1 1 0 534.27 543.47 50.02 o 1 1 0 9061.38 10143.27 450.34 o 2 1 0 3340.66 3690.75 218.86 o 3 1 0 5005.18 4616.45 275.05 o 4 1 0 20635.02 21788.55 1237.14 o 5 1 0 9506.91 10214.33 599.01 o 6 1 0 1.16 12.68 14.77 o 7 1 0 11602.12 11484.81 684.44 o 8 1 0 1351.26 1433.12 124.04 o 9 1 0 1342.46 1618.67 142.47 o -9 2 0 7.40 23.92 21.39 o -8 2 0 7350.13 6623.51 416.13 o -7 2 0 1615.24 1505.31 119.54 o -6 2 0 9468.22 8279.96 495.32 o -5 2 0 0.16 4.72 7.33 o -4 2 0 19673.39 17632.26 796.44 o -3 2 0 66.86 169.26 37.49 o -2 2 0 8192.31 8399.61 622.60 o -1 2 0 2138.82 2229.15 179.32 o 0 2 0 8053.49 8314.07 464.64 o 1 2 0 5587.03 5810.73 325.93 o 2 2 0 6096.33 6743.92 258.45 o 3 2 0 6943.56 7462.07 337.94 o 4 2 0 2696.66 2834.74 184.67 o 5 2 0 10563.31 11178.51 656.07 o 6 2 0 31.62 47.39 22.02 o 7 2 0 6967.72 6920.83 433.03 o 8 2 0 133.83 127.86 40.07 o -9 3 0 3.27 21.96 20.95 o -8 3 0 3550.22 3252.61 228.85 o -7 3 0 23.39 10.98 14.64 o -6 3 0 27389.89 24509.27 1403.06 o -5 3 0 2.16 48.27 27.89 o -4 3 0 12935.73 12606.67 939.82 o -3 3 0 7275.62 6737.47 516.45 o -2 3 0 18508.47 17953.96 1313.95 o -1 3 0 348.63 296.33 47.74 o 0 3 0 4193.71 4004.46 170.16 o 1 3 0 19383.93 20532.26 780.72 o 2 3 0 4233.62 4654.22 188.30 o 3 3 0 4267.40 4680.09 187.73 o 4 3 0 765.80 738.71 53.79 o 5 3 0 12164.49 13515.81 621.04 o 6 3 0 184.32 247.90 58.28 o 7 3 0 3416.29 3674.19 201.12 o 8 3 0 796.81 860.06 83.61 o -9 4 0 1.33 -4.54 19.62 o -8 4 0 951.45 905.07 102.16 o -7 4 0 651.37 583.28 76.96 o -6 4 0 23658.62 22010.96 1001.34 o -5 4 0 528.84 615.35 94.51 o -4 4 0 6186.01 6184.99 490.27 o -3 4 0 10803.84 10728.71 811.79 o -2 4 0 12119.30 12425.84 929.62 o -1 4 0 87.16 105.13 23.05 o 0 4 0 35.39 62.30 17.91 o 1 4 0 53631.15 53632.90 2004.50 o 2 4 0 200.63 202.04 25.31 o 3 4 0 1701.55 1813.96 105.84 o 4 4 0 370.90 396.65 46.20 o 5 4 0 22267.71 24317.66 1463.16 o 6 4 0 57.54 87.06 38.62 o 7 4 0 1421.83 1499.23 105.03 o 8 4 0 1402.17 1348.88 118.54 o -9 5 0 35.59 140.66 47.71 o -8 5 0 228.71 240.83 57.62 o -7 5 0 2839.92 2644.97 202.58 o -6 5 0 8701.26 8371.91 664.30 o -5 5 0 1168.01 930.42 116.92 o -4 5 0 2372.24 2367.73 223.69 o -3 5 0 20749.92 21903.55 1621.39 o -2 5 0 3767.95 3468.64 298.45 o -1 5 0 1478.59 1538.07 100.30 o 0 5 0 59.78 54.82 17.35 o 1 5 0 36715.80 35197.23 1639.97 o 2 5 0 2018.18 2082.60 104.49 o 3 5 0 2.80 18.78 17.97 o 4 5 0 637.35 693.85 67.08 o 5 5 0 11901.35 13613.17 636.11 o 6 5 0 2309.11 2394.03 166.43 o 7 5 0 405.54 486.24 65.54 o -8 6 0 56.61 136.05 48.59 o -7 6 0 4937.08 4792.13 421.64 o -6 6 0 2464.40 2512.01 246.98 o -5 6 0 4546.00 4369.43 381.48 o -4 6 0 676.44 649.25 110.93 o -3 6 0 27059.64 28821.02 2127.48 o -2 6 0 1117.60 1170.84 136.32 o -1 6 0 4822.53 4657.99 245.99 o 0 6 0 98.19 104.37 25.06 o 1 6 0 21929.15 21404.02 831.43 o 2 6 0 2447.51 2393.05 168.14 o 3 6 0 1509.44 1508.47 104.92 o 4 6 0 709.83 855.85 82.30 o 5 6 0 4397.17 4552.48 247.82 o 6 6 0 2822.75 2934.31 381.62 o -8 7 0 57.79 104.25 57.05 o -7 7 0 2929.83 2899.56 289.80 o -6 7 0 505.86 630.36 119.87 o -5 7 0 10569.14 9667.59 773.60 o -4 7 0 4.58 16.72 28.40 o -3 7 0 10132.98 10070.27 798.74 o -2 7 0 1356.24 1236.55 148.46 o -1 7 0 9906.60 10532.92 822.58 o 0 7 0 102.18 152.66 61.97 o 1 7 0 7512.58 7201.13 362.10 o 2 7 0 5888.90 5797.13 388.03 o 3 7 0 2155.09 2004.36 175.31 o 4 7 0 551.50 710.92 104.54 o 5 7 0 1831.33 1658.14 157.81 o -7 8 0 1372.61 1410.68 196.60 o -6 8 0 4.65 22.21 37.10 o -5 8 0 9648.18 9642.66 784.77 o -4 8 0 19.46 73.20 42.03 o -3 8 0 4899.14 4369.74 397.43 o -2 8 0 2511.26 2497.99 254.96 o -1 8 0 5422.94 5535.16 474.47 o 0 8 0 2.23 18.73 35.15 o 1 8 0 3047.25 2878.51 172.56 o 2 8 0 6036.83 5282.33 364.59 o 3 8 0 586.61 540.36 92.04 o 4 8 0 134.31 107.60 44.43 o -6 9 0 156.05 189.26 78.63 o -5 9 0 11179.43 11189.36 911.18 o -4 9 0 183.24 139.28 67.21 o -3 9 0 2355.26 2340.95 257.86 o -2 9 0 3563.90 3828.39 366.68 o -1 9 0 3813.17 3513.22 337.51 o 0 9 0 422.67 451.60 85.75 o 1 9 0 1376.46 1106.48 130.80 o 2 9 0 5532.39 5438.26 378.28 o 3 9 0 107.24 147.86 50.80 o -4 10 0 1386.09 1439.36 221.80 o -3 10 0 214.52 201.58 77.18 o -2 10 0 5711.62 5162.27 476.33 o -1 10 0 1703.89 1840.54 216.79 o 0 10 0 785.83 793.77 139.59 o 1 10 0 187.83 201.19 58.88 o 0 -10 1 4582.98 4354.96 400.69 o 1 -10 1 379.61 374.47 95.81 o 2 -10 1 881.89 891.74 162.64 o 3 -10 1 9135.39 9727.50 815.33 o 4 -10 1 2407.74 2296.71 269.08 o -2 -9 1 3.80 16.85 30.60 o -1 -9 1 3022.77 2600.31 160.10 o 0 -9 1 4005.47 3862.62 357.04 o 1 -9 1 2469.85 2789.03 282.66 o 2 -9 1 82.46 74.65 47.33 o 3 -9 1 11921.05 11678.31 941.91 o 4 -9 1 574.66 581.64 127.20 o 5 -9 1 1621.48 1856.52 224.87 o 6 -9 1 78.49 139.72 68.22 o -3 -8 1 3524.75 3082.47 236.99 o -2 -8 1 222.11 277.50 62.54 o -1 -8 1 2370.98 2265.05 142.09 o 0 -8 1 2922.02 2733.98 165.42 o 1 -8 1 7449.72 7672.10 630.15 o 2 -8 1 8.09 14.70 29.91 o 3 -8 1 11239.09 11048.04 883.30 o 4 -8 1 67.73 56.23 47.96 o 5 -8 1 4275.97 4058.68 382.35 o 6 -8 1 51.40 98.88 55.72 o 7 -8 1 7607.93 6758.58 584.27 o -4 -7 1 1787.82 1971.45 133.62 o -3 -7 1 10980.01 9853.92 523.99 o -2 -7 1 250.38 308.21 50.77 o -1 -7 1 2740.63 2775.89 139.18 o 0 -7 1 263.19 200.28 51.09 o 1 -7 1 19258.55 20633.88 1547.90 o 2 -7 1 13.18 33.82 30.73 o 3 -7 1 8086.69 8433.75 682.62 o 4 -7 1 3170.87 3062.82 295.53 o 5 -7 1 9502.77 9151.75 740.79 o 6 -7 1 18.15 31.99 40.39 o 7 -7 1 6158.97 6290.90 541.81 o 8 -7 1 6978.70 8620.09 584.08 o -6 -6 1 699.94 747.71 132.70 o -5 -6 1 112.20 156.53 36.88 o -4 -6 1 246.15 224.64 42.36 o -3 -6 1 18691.62 18119.85 834.50 o -2 -6 1 55.60 54.59 20.78 o -1 -6 1 2533.97 2664.35 132.24 o 0 -6 1 2554.24 2561.86 156.64 o 1 -6 1 12132.55 12207.04 933.79 o 2 -6 1 183.68 213.70 58.44 o 3 -6 1 4288.73 4649.67 397.56 o 4 -6 1 11151.20 11020.49 858.57 o 5 -6 1 5493.20 5340.38 454.75 o 6 -6 1 91.18 120.79 52.76 o 7 -6 1 1156.14 1137.91 132.93 o 8 -6 1 11711.04 12553.08 782.49 o -7 -5 1 6763.68 7094.80 582.38 o -6 -5 1 688.74 853.72 118.21 o -5 -5 1 181.21 291.09 45.59 o -4 -5 1 35.00 71.78 53.73 o -3 -5 1 27216.10 26782.15 1935.17 o -2 -5 1 72.56 118.87 23.21 o -1 -5 1 764.59 870.64 58.85 o 0 -5 1 2706.84 2750.19 133.26 o 1 -5 1 13896.02 13767.16 1034.28 o 2 -5 1 1664.07 1614.85 163.55 o 3 -5 1 1011.27 970.32 116.92 o 4 -5 1 19900.99 19674.58 1466.26 o 5 -5 1 1210.29 1187.28 138.46 o 6 -5 1 912.76 907.85 131.09 o 7 -5 1 192.46 137.77 39.57 o 8 -5 1 11042.05 10406.91 647.19 o -8 -4 1 50.07 36.41 38.24 o -7 -4 1 6991.85 7203.62 360.65 o -6 -4 1 43.50 86.03 25.18 o -5 -4 1 2095.90 2274.22 131.84 o -4 -4 1 152.66 188.41 31.01 o -3 -4 1 22256.77 23406.70 885.28 o -2 -4 1 7746.00 7936.87 315.45 o -1 -4 1 3.29 46.74 14.63 o 0 -4 1 2157.32 2227.56 166.60 o 1 -4 1 38407.44 37089.91 2689.87 o 2 -4 1 18402.49 18529.43 1367.43 o 3 -4 1 38.31 33.76 24.93 o 4 -4 1 17804.58 16877.10 1255.81 o 5 -4 1 2228.62 2109.83 201.32 o 6 -4 1 7134.29 6613.31 324.43 o 7 -4 1 5.79 2.08 14.26 o 8 -4 1 9027.78 7767.89 490.13 o 9 -4 1 253.75 457.37 80.03 o -8 -3 1 0.00 18.06 20.82 o -7 -3 1 7851.74 8213.09 707.62 o -6 -3 1 2008.17 2206.22 128.19 o -5 -3 1 3488.43 3975.90 203.28 o -4 -3 1 1014.06 1086.11 69.92 o -3 -3 1 12275.04 12641.64 498.82 o -2 -3 1 23567.07 25828.09 965.76 o -1 -3 1 602.83 568.49 38.12 o 0 -3 1 4222.92 4184.19 175.56 o 1 -3 1 16148.19 15959.43 1171.75 o 3 -3 1 388.40 376.35 61.81 o 4 -3 1 10492.83 9831.78 742.00 o 5 -3 1 111.74 110.39 30.20 o 6 -3 1 20096.79 18693.03 1080.21 o 7 -3 1 100.96 84.88 26.76 o 8 -3 1 6640.83 5955.74 384.21 o 9 -3 1 2388.44 2021.19 165.57 o -9 -2 1 5396.67 5586.56 294.91 o -8 -2 1 0.50 1.77 21.90 o -7 -2 1 8136.76 8429.38 514.52 o -6 -2 1 4403.16 4769.86 302.69 o -5 -2 1 3505.96 3395.40 219.30 o -4 -2 1 307.99 269.98 37.50 o -3 -2 1 3677.28 3775.30 151.42 o -2 -2 1 37133.04 39740.83 1468.58 o -1 -2 1 12.37 28.29 9.14 o 0 -2 1 4498.44 4656.07 227.31 o 1 -2 1 30.77 9.21 17.73 o 2 -2 1 29558.29 26215.76 1896.61 o 3 -2 1 8.07 12.24 16.41 o 4 -2 1 11322.22 10768.52 491.25 o 5 -2 1 3899.08 3827.28 190.94 o 6 -2 1 11301.31 9828.56 583.75 o 7 -2 1 265.64 269.37 46.70 o 8 -2 1 4280.05 3734.76 256.36 o 9 -2 1 6795.03 6831.15 439.55 o -9 -1 1 6124.11 6466.26 417.69 o -8 -1 1 31.06 54.21 25.18 o -7 -1 1 6021.84 5985.48 374.39 o -6 -1 1 8296.62 8592.38 512.90 o -5 -1 1 6037.56 5925.76 357.82 o -4 -1 1 6.94 51.68 16.15 o -3 -1 1 2423.92 2479.10 124.81 o -2 -1 1 63286.79 64562.43 3199.44 o -1 -1 1 244.20 285.56 15.13 o 1 -1 1 7.75 28.78 13.00 o 2 -1 1 34375.92 31698.82 1392.79 o 3 -1 1 381.22 319.41 24.36 o 4 -1 1 5853.39 5698.60 266.24 o 5 -1 1 4723.81 3804.41 240.49 o 6 -1 1 4228.19 4261.82 271.88 o 7 -1 1 858.18 850.09 81.45 o 8 -1 1 1035.18 1090.47 102.42 o 9 -1 1 8290.76 7523.32 478.69 o -9 0 1 4008.79 3999.04 274.72 o -8 0 1 902.17 899.88 94.90 o -7 0 1 1206.01 1128.92 96.70 o -6 0 1 16425.16 16305.67 940.91 o -5 0 1 5402.34 5276.07 319.10 o -4 0 1 4563.33 4570.22 213.15 o -3 0 1 484.95 472.44 42.00 o -2 0 1 32320.18 32485.78 1427.28 o -1 0 1 801.15 819.41 63.08 o 1 0 1 2735.59 2993.59 136.11 o 2 0 1 23201.87 23293.51 1038.95 o 3 0 1 4721.49 5270.06 242.11 o 4 0 1 2167.48 2269.96 118.85 o 5 0 1 9869.48 8606.51 510.06 o 6 0 1 2976.23 3057.07 206.36 o 7 0 1 1994.02 2241.34 165.95 o 8 0 1 183.89 183.52 42.54 o 9 0 1 7837.08 8430.24 530.72 o -9 1 1 1872.83 1680.53 140.12 o -8 1 1 4348.05 4004.02 267.08 o -7 1 1 28.26 27.39 16.60 o -6 1 1 15944.45 14383.97 832.95 o -5 1 1 189.42 229.20 58.70 o -4 1 1 10262.42 9913.81 449.78 o -3 1 1 166.30 172.51 27.90 o -1 1 1 1453.05 1466.33 113.95 o 0 1 1 1474.28 1851.41 90.21 o 1 1 1 22657.37 23513.73 1043.73 o 2 1 1 21427.49 22075.05 1244.64 o 3 1 1 19027.51 19416.85 1101.79 o 4 1 1 237.01 243.26 36.86 o 5 1 1 14848.10 15852.11 915.67 o 6 1 1 593.48 505.76 64.52 o 7 1 1 7853.25 8300.31 509.88 o 8 1 1 169.39 164.08 44.24 o 9 1 1 5632.21 6146.38 405.71 o -9 2 1 543.49 487.31 72.72 o -8 2 1 11192.97 9893.99 597.09 o -7 2 1 10.06 1.70 12.87 o -6 2 1 15251.79 13510.48 785.24 o -5 2 1 2319.29 2209.79 116.14 o -4 2 1 13401.30 12844.36 945.09 o -3 2 1 7.75 27.58 15.21 o -2 2 1 33123.95 34294.48 2469.63 o -1 2 1 13702.49 13113.24 593.03 o 0 2 1 1420.47 1469.59 129.08 o 1 2 1 3533.04 3719.88 147.98 o 2 2 1 17796.93 19036.01 849.11 o 3 2 1 29889.90 31651.70 1787.82 o 4 2 1 553.99 464.58 54.74 o 5 2 1 8311.90 8202.42 493.24 o 6 2 1 32.36 39.19 21.90 o 7 2 1 6624.79 6784.16 428.46 o 8 2 1 125.67 108.54 37.86 o -9 3 1 1.14 29.15 22.59 o -8 3 1 11202.47 9127.10 557.56 o -7 3 1 0.39 10.66 15.40 o -6 3 1 11041.69 10079.70 474.42 o -5 3 1 6420.51 5944.69 464.35 o -4 3 1 9730.67 9185.14 692.05 o -3 3 1 0.29 -2.78 11.17 o -2 3 1 19333.74 19977.21 1456.69 o -1 3 1 21354.70 21588.50 979.30 o 0 3 1 1370.33 1294.09 66.93 o 1 3 1 1874.96 2071.77 116.00 o 2 3 1 2522.59 2828.18 120.19 o 3 3 1 37851.72 39824.95 1497.73 o 4 3 1 527.16 527.59 48.67 o 5 3 1 4114.71 4271.24 278.73 o 6 3 1 300.12 360.39 60.78 o 7 3 1 5161.45 5122.45 340.46 o 8 3 1 146.22 146.38 33.75 o -9 4 1 222.84 323.70 64.18 o -8 4 1 7233.28 6599.87 422.83 o -7 4 1 28.49 39.25 21.96 o -6 4 1 2065.47 1849.71 181.22 o -5 4 1 17496.89 15851.90 1182.10 o -4 4 1 3909.90 3474.09 290.75 o -3 4 1 478.65 435.71 70.90 o -2 4 1 2245.62 2169.60 192.52 o -1 4 1 35589.84 36760.40 1653.83 o 0 4 1 492.88 545.31 61.08 o 1 4 1 229.10 244.71 29.60 o 2 4 1 8.40 17.73 10.15 o 3 4 1 22128.46 24351.32 1088.20 o 4 4 1 914.73 971.51 70.06 o 5 4 1 1193.75 1272.28 87.40 o 6 4 1 1682.89 1912.01 168.02 o 7 4 1 4165.95 4503.72 243.29 o -9 5 1 988.63 1143.45 136.95 o -8 5 1 6425.09 6794.75 447.84 o -6 5 1 503.89 431.03 84.40 o -5 5 1 16689.63 15596.51 1173.89 o -4 5 1 1773.00 1656.58 167.37 o -3 5 1 3622.80 3240.29 281.71 o -2 5 1 361.71 381.04 72.34 o -1 5 1 35129.14 37641.57 2206.21 o 0 5 1 470.50 489.92 46.22 o 1 5 1 493.77 499.40 46.17 o 2 5 1 613.08 614.47 56.45 o 3 5 1 14121.92 14907.10 688.14 o 4 5 1 1924.06 2162.44 181.25 o 5 5 1 2.13 50.95 34.42 o 6 5 1 3490.07 3790.96 211.68 o 7 5 1 2371.63 2326.06 151.11 o -8 6 1 5482.74 6769.43 471.39 o -7 6 1 6515.90 5759.44 486.60 o -6 6 1 54.25 78.12 38.43 o -5 6 1 11705.54 10629.51 830.07 o -4 6 1 652.08 813.20 123.24 o -3 6 1 12069.16 11717.60 903.07 o -2 6 1 119.32 207.12 56.48 o -1 6 1 22977.41 25754.39 1346.51 o 0 6 1 888.83 776.14 122.14 o 1 6 1 1619.36 1502.80 87.35 o 2 6 1 1317.37 1347.88 80.30 o 3 6 1 9331.81 8743.95 424.97 o 4 6 1 4114.08 4237.06 300.05 o 5 6 1 100.69 94.15 40.26 o 6 6 1 2433.16 2309.97 195.85 o -7 7 1 9454.15 8182.54 669.83 o -6 7 1 12.17 42.34 38.30 o -5 7 1 6991.72 5989.98 508.24 o -4 7 1 328.78 438.23 96.63 o -3 7 1 9088.89 9377.52 748.90 o -2 7 1 76.39 126.78 51.94 o -1 7 1 15306.95 16777.31 1118.48 o 0 7 1 3592.81 3636.82 205.26 o 1 7 1 1729.16 1811.20 128.78 o 2 7 1 1192.44 943.27 121.58 o 3 7 1 4067.61 3837.12 285.21 o 4 7 1 9996.44 10299.15 652.89 o 5 7 1 99.35 89.17 46.00 o -7 8 1 9049.57 8357.76 693.91 o -6 8 1 234.43 178.29 65.95 o -5 8 1 2359.84 1982.63 222.34 o -4 8 1 2286.73 1984.12 222.41 o -3 8 1 5038.94 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