# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P1 New: P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 359.26 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8188 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4000 _cell_length_b 7.4992 _cell_length_c 11.7291 _cell_angle_alpha 88.916 _cell_angle_beta 83.957 _cell_angle_gamma 84.196 _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 3595.98 3913.85 99.96 o 2 0 0 54049.59 58616.04 1471.08 o 3 0 0 13668.91 13485.98 343.09 o 4 0 0 12550.52 11655.18 299.88 o 5 0 0 7067.55 6153.26 164.38 o 6 0 0 15700.93 15608.35 404.77 o 7 0 0 97.24 153.98 65.16 o 8 0 0 3.61 -2.45 15.31 o -8 1 0 136.91 143.36 32.97 o -7 1 0 2205.43 1895.35 65.46 o -6 1 0 17175.45 16408.31 835.09 o -5 1 0 17497.67 16953.42 683.75 o -4 1 0 30288.89 31095.54 556.83 o -3 1 0 1970.02 2122.10 42.61 o -2 1 0 4128.47 4586.52 304.77 o -1 1 0 4247.50 3780.59 288.69 o 0 1 0 2410.08 2447.36 44.89 o 1 1 0 2512.54 2669.00 74.43 o 2 1 0 14657.22 12464.27 223.53 o 3 1 0 7000.83 5722.78 172.69 o 4 1 0 1120.21 1138.81 21.47 o 5 1 0 4300.15 4068.62 65.44 o 6 1 0 22785.96 22014.84 399.83 o 7 1 0 501.12 596.97 34.53 o 8 1 0 14031.82 14730.46 390.73 o -8 2 0 2249.34 1708.85 64.66 o -7 2 0 456.14 382.83 29.15 o -6 2 0 543.64 475.05 30.70 o -5 2 0 6280.97 6792.48 617.47 o -4 2 0 4822.06 4949.75 123.77 o -3 2 0 100519.23 98037.00 2715.28 o -2 2 0 7625.39 6232.13 265.46 o -1 2 0 43837.95 45244.45 1019.85 o 0 2 0 6279.96 6115.74 359.29 o 1 2 0 83825.20 105066.94 1861.88 o 2 2 0 75851.10 69189.72 2677.52 o 3 2 0 30925.84 26168.81 471.05 o 4 2 0 21648.84 19594.91 354.32 o 5 2 0 5215.87 5053.98 574.64 o 6 2 0 364.91 372.13 64.44 o 7 2 0 1206.43 1221.15 52.26 o 8 2 0 2485.54 2336.13 82.42 o -8 3 0 4023.25 3634.51 114.28 o -7 3 0 19919.66 17409.79 454.21 o -6 3 0 988.90 888.76 41.48 o -5 3 0 2335.63 2184.25 69.39 o -4 3 0 215.82 236.62 62.12 o -3 3 0 21211.57 17962.13 1105.05 o -2 3 0 11527.41 11825.20 370.99 o -1 3 0 2454.61 2627.70 72.09 o 0 3 0 2113.90 2167.11 42.99 o 1 3 0 66.83 81.95 7.30 o 2 3 0 6458.44 9141.01 1478.67 o 3 3 0 7676.77 9550.04 1273.94 o 4 3 0 3582.04 3724.70 398.46 o 5 3 0 4029.43 3228.73 196.06 o 6 3 0 2944.72 2746.40 84.91 o 7 3 0 11712.69 9705.03 261.60 o 8 3 0 1843.85 1680.71 66.92 o -7 4 0 7636.26 6761.08 192.09 o -6 4 0 649.97 594.05 35.31 o -5 4 0 1143.19 1088.96 48.42 o -4 4 0 17520.51 17924.31 2008.96 o -3 4 0 6512.89 5911.69 371.65 o -2 4 0 17926.98 16711.54 920.02 o -1 4 0 86008.69 93249.97 1658.07 o 0 4 0 4793.09 4760.84 90.77 o 1 4 0 63384.07 71947.46 1666.56 o 2 4 0 22927.85 25443.02 889.22 o 3 4 0 43273.96 48338.98 1741.17 o 4 4 0 5037.70 4817.93 136.06 o 5 4 0 22070.07 19574.26 506.94 o 6 4 0 1326.69 1134.71 46.90 o 7 4 0 194.74 222.36 26.07 o 8 4 0 6798.21 6146.50 179.32 o -6 5 0 14392.12 13671.90 364.83 o -5 5 0 12763.09 12193.77 326.69 o -4 5 0 6984.23 6625.57 183.83 o -3 5 0 60.59 84.29 16.00 o -2 5 0 2033.58 2079.92 186.15 o -1 5 0 3981.44 4146.01 83.33 o 0 5 0 1731.68 1822.70 41.13 o 1 5 0 2068.11 2260.22 87.55 o 2 5 0 98.84 81.25 10.13 o 3 5 0 10877.67 12111.36 223.79 o 4 5 0 10507.97 10044.84 269.89 o 5 5 0 223.44 195.55 27.61 o 6 5 0 59.81 69.76 23.76 o 7 5 0 7710.21 6478.64 186.73 o -6 6 0 1363.78 1194.07 59.17 o -5 6 0 975.18 927.66 49.15 o -4 6 0 6224.67 5952.88 168.51 o -3 6 0 1087.19 1037.27 45.33 o -2 6 0 24467.10 25381.87 464.63 o -1 6 0 15402.13 15657.83 289.15 o 0 6 0 50792.25 53756.43 962.07 o 1 6 0 15550.90 16112.44 305.28 o 2 6 0 39054.13 41853.74 751.17 o 3 6 0 3829.25 3714.05 113.72 o 4 6 0 23651.50 23607.59 612.63 o 5 6 0 646.27 673.11 42.21 o 6 6 0 1140.57 1020.17 51.47 o 7 6 0 3510.45 2840.57 100.29 o -5 7 0 4925.99 5166.08 158.54 o -4 7 0 12944.79 12196.64 328.34 o -3 7 0 1488.48 1340.76 53.05 o -2 7 0 3298.53 3303.59 102.66 o -1 7 0 1025.12 1023.77 82.58 o 0 7 0 15.96 47.11 14.06 o 1 7 0 295.60 292.07 19.27 o 2 7 0 404.02 472.56 36.82 o 3 7 0 660.33 680.05 44.52 o 4 7 0 127.75 115.00 33.73 o 5 7 0 8412.59 8970.27 255.56 o 6 7 0 4917.52 4787.94 150.83 o -3 8 0 5207.25 5643.25 168.71 o -2 8 0 5839.97 6126.41 177.50 o -1 8 0 8798.80 8360.40 229.27 o 0 8 0 5816.65 5538.52 227.21 o 1 8 0 31286.36 29209.96 756.95 o 2 8 0 12593.02 13259.77 362.22 o 3 8 0 1373.71 1179.69 58.41 o 4 8 0 8521.41 8657.01 250.01 o 5 8 0 30.65 175.53 42.16 o 2 9 0 1327.52 1211.65 71.45 o -2 -9 1 773.95 676.97 58.33 o -4 -8 1 1997.41 2082.66 91.55 o -3 -8 1 376.90 441.04 45.25 o -2 -8 1 266.78 276.07 33.74 o -1 -8 1 2147.71 1930.63 74.67 o 0 -8 1 3524.58 3381.72 106.52 o 1 -8 1 7701.07 8630.29 238.89 o 2 -8 1 86.73 128.79 32.96 o 3 -8 1 11269.94 11679.92 319.25 o -6 -7 1 7.42 79.71 32.19 o -5 -7 1 3762.45 3665.22 121.22 o -4 -7 1 498.33 520.19 47.57 o -3 -7 1 10683.38 11394.67 309.68 o -2 -7 1 2754.83 2799.31 94.85 o -1 -7 1 2022.44 1854.86 99.71 o 0 -7 1 6265.14 6308.08 214.14 o 1 -7 1 1203.27 1125.85 49.18 o 2 -7 1 7894.48 7783.21 214.32 o 3 -7 1 675.45 575.63 36.84 o 4 -7 1 3551.80 3200.36 102.64 o 5 -7 1 822.88 744.58 48.36 o -7 -6 1 20259.04 19446.73 519.81 o -6 -6 1 2431.68 2524.55 94.73 o -5 -6 1 477.10 449.60 36.06 o -4 -6 1 6410.62 6884.00 195.95 o -3 -6 1 16.34 52.89 21.46 o -2 -6 1 13.39 38.66 11.97 o -1 -6 1 2435.95 2549.87 55.80 o 0 -6 1 7187.79 7420.98 303.67 o 1 -6 1 4898.04 5125.52 102.30 o 2 -6 1 19205.15 19367.47 501.59 o 3 -6 1 3950.49 3988.75 119.09 o 4 -6 1 5065.64 4961.75 146.41 o 5 -6 1 12752.86 11560.26 311.10 o 6 -6 1 4338.89 4468.69 139.84 o -7 -5 1 494.04 509.41 47.57 o -6 -5 1 1202.17 1270.17 59.17 o -5 -5 1 0.85 -19.16 19.16 o -4 -5 1 275.33 322.13 30.68 o -3 -5 1 2424.26 2772.51 332.15 o -2 -5 1 40.83 125.48 39.86 o -1 -5 1 17224.54 17944.62 326.20 o 0 -5 1 427.61 447.50 41.06 o 1 -5 1 9185.11 9864.07 248.71 o 2 -5 1 3176.97 3321.99 71.77 o 3 -5 1 459.12 481.90 29.16 o 4 -5 1 1484.57 1370.57 52.30 o 5 -5 1 3859.71 3732.60 112.83 o 6 -5 1 48.65 124.18 31.43 o 7 -5 1 2.33 -18.39 18.39 o -8 -4 1 93.84 109.62 35.26 o -7 -4 1 3090.71 2869.22 97.18 o -6 -4 1 7113.77 6256.79 176.76 o -5 -4 1 15796.53 15113.17 397.40 o -4 -4 1 3891.35 4463.79 763.99 o -3 -4 1 323.98 448.15 77.87 o -2 -4 1 5109.16 5726.87 108.91 o -1 -4 1 12909.26 14051.12 255.67 o 0 -4 1 7261.18 7201.34 329.44 o 1 -4 1 225.44 230.14 25.31 o 2 -4 1 17194.74 16911.56 614.19 o 3 -4 1 33846.66 27924.86 903.69 o 4 -4 1 10895.18 10322.65 274.24 o 5 -4 1 6204.87 5890.59 164.84 o 6 -4 1 15892.78 15434.14 405.43 o 7 -4 1 1502.28 1409.75 61.49 o -8 -3 1 3080.68 2747.10 96.38 o -7 -3 1 92.05 63.63 26.83 o -6 -3 1 13395.85 10788.66 286.20 o -5 -3 1 1724.72 1359.37 73.15 o -4 -3 1 10825.00 10349.37 916.89 o -3 -3 1 505.59 499.38 43.38 o -2 -3 1 1853.38 2283.69 261.50 o -1 -3 1 505.20 494.58 68.76 o 0 -3 1 5309.15 5701.06 105.63 o 1 -3 1 13016.61 14759.55 610.73 o 2 -3 1 9952.81 9593.93 443.82 o 3 -3 1 19891.61 15713.63 1736.11 o 4 -3 1 12.98 209.71 100.41 o 5 -3 1 3570.86 3311.19 165.90 o 6 -3 1 23.50 30.66 19.93 o 7 -3 1 56.94 36.79 18.40 o 8 -3 1 256.61 236.18 26.07 o -8 -2 1 23962.78 24736.92 645.53 o -7 -2 1 297.77 299.11 29.91 o -6 -2 1 5695.93 6004.05 666.09 o -5 -2 1 208.14 203.60 72.47 o -4 -2 1 3288.37 2750.00 57.26 o -3 -2 1 2535.55 2054.78 44.76 o -2 -2 1 13283.09 11979.59 794.14 o -1 -2 1 4164.17 4807.73 619.24 o 0 -2 1 38317.31 42174.34 1168.07 o 1 -2 1 51822.14 52233.64 2316.25 o 2 -2 1 6137.18 5097.66 370.30 o 3 -2 1 21666.61 21096.27 380.69 o 4 -2 1 1396.16 1542.98 53.13 o 5 -2 1 32196.04 34211.61 876.12 o 6 -2 1 998.90 942.83 91.43 o 7 -2 1 23134.20 23566.43 608.94 o 8 -2 1 1274.18 1144.04 49.94 o -8 -1 1 552.26 504.88 41.43 o -7 -1 1 621.31 724.54 40.68 o -6 -1 1 876.76 752.79 38.41 o -5 -1 1 1519.38 1699.21 56.97 o -4 -1 1 38658.50 37024.39 937.11 o -3 -1 1 4068.35 3503.98 95.27 o -2 -1 1 3798.48 3496.12 94.21 o -1 -1 1 2079.80 1553.52 44.56 o 0 -1 1 13071.33 17358.89 1093.59 o 1 -1 1 13974.35 11780.86 1253.55 o 2 -1 1 634.82 705.69 23.09 o 3 -1 1 1596.30 1843.38 42.08 o 4 -1 1 10960.23 11241.60 206.01 o 5 -1 1 10381.00 9934.29 525.86 o 6 -1 1 0.15 90.69 65.15 o 7 -1 1 5544.56 5470.98 269.19 o -8 0 1 238.26 291.39 46.01 o -7 0 1 13988.78 13761.79 366.49 o -6 0 1 13433.46 12242.50 227.04 o -5 0 1 15963.70 16475.96 425.13 o -4 0 1 18.95 46.76 11.50 o -3 0 1 2820.99 2542.92 70.68 o -2 0 1 11396.29 10073.48 256.37 o -1 0 1 145.81 240.17 19.96 o 0 0 1 605.04 3.53 1.88 o 1 0 1 11.36 55.07 3.64 o 2 0 1 101526.52 126573.99 3170.45 o 3 0 1 27043.06 25972.92 655.30 o 4 0 1 68302.34 70392.38 1769.32 o 5 0 1 7445.15 6678.72 176.33 o 6 0 1 4557.31 4625.02 204.32 o 7 0 1 10703.74 10481.02 219.65 o 8 0 1 6912.92 6560.45 185.71 o -8 1 1 2.00 90.07 22.84 o -7 1 1 10512.28 9602.71 258.64 o -6 1 1 93.70 62.10 17.63 o -5 1 1 25.68 60.55 13.03 o -4 1 1 699.58 696.10 27.66 o -3 1 1 459.00 519.18 22.27 o -2 1 1 33883.58 36069.99 811.72 o -1 1 1 501.66 580.41 33.18 o 0 1 1 636.11 853.88 17.38 o 1 1 1 10073.50 11828.68 300.10 o 2 1 1 14514.51 13748.70 325.19 o 3 1 1 2970.03 2529.99 48.89 o 4 1 1 3170.06 2858.38 55.61 o 5 1 1 1351.88 1197.65 28.57 o 6 1 1 214.10 234.74 12.63 o 7 1 1 1883.63 1836.52 63.89 o 8 1 1 640.76 628.53 39.14 o 9 1 1 950.66 790.82 46.07 o -8 2 1 2489.03 2126.95 78.55 o -7 2 1 426.64 328.33 26.08 o -6 2 1 16143.37 14147.03 370.55 o -5 2 1 5626.02 5859.01 252.88 o -4 2 1 25.13 55.79 9.38 o -3 2 1 11205.19 12119.44 265.13 o -2 2 1 818.01 865.85 63.52 o -1 2 1 9934.70 10264.21 1134.34 o 0 2 1 46351.19 54872.52 1485.69 o 1 2 1 28737.91 32708.29 1695.40 o 2 2 1 1034.32 1363.73 85.56 o 3 2 1 26434.24 22014.60 3803.99 o 4 2 1 51206.21 43255.19 2065.47 o 5 2 1 9729.03 9179.28 293.20 o 6 2 1 53446.55 44895.24 1138.07 o 7 2 1 216.72 221.61 25.31 o 8 2 1 4276.59 4207.34 125.22 o -8 3 1 3903.61 3032.96 98.04 o -7 3 1 487.41 379.00 29.92 o -6 3 1 1936.87 1832.03 64.66 o -5 3 1 23312.96 21048.32 542.05 o -4 3 1 61.42 119.89 72.44 o -3 3 1 8026.78 7238.35 304.41 o -2 3 1 114.06 107.76 12.03 o -1 3 1 7407.76 7839.07 243.12 o 0 3 1 35168.20 39813.36 709.54 o 1 3 1 8.68 28.00 18.78 o 2 3 1 14196.71 16136.65 290.02 o 3 3 1 5314.56 6249.52 355.66 o 4 3 1 5736.09 6884.68 272.78 o 5 3 1 194.28 231.59 20.71 o 6 3 1 3548.19 3426.09 102.81 o 7 3 1 427.03 378.98 30.69 o 8 3 1 181.17 161.78 27.60 o -7 4 1 197.20 187.08 24.54 o -6 4 1 8650.95 8244.70 226.27 o -5 4 1 407.19 393.56 28.39 o -4 4 1 17104.00 17714.15 1301.49 o -3 4 1 3015.00 3009.36 269.44 o -2 4 1 9.78 178.07 95.04 o -1 4 1 2038.44 2079.09 45.30 o 0 4 1 7018.90 7257.43 249.73 o 1 4 1 37623.85 40213.61 1755.43 o 2 4 1 983.89 1086.82 73.45 o 3 4 1 55929.50 62657.06 1583.71 o 4 4 1 1673.72 1687.37 56.99 o 5 4 1 29696.50 29646.50 759.41 o 6 4 1 682.13 589.56 35.31 o 7 4 1 19829.92 18041.22 472.88 o 8 4 1 13971.97 12633.17 339.80 o -6 5 1 3429.69 3010.76 97.22 o -5 5 1 2704.70 2755.82 90.96 o -4 5 1 8630.29 8450.29 230.60 o -3 5 1 17442.80 15869.39 303.33 o -2 5 1 1018.40 1138.89 33.97 o -1 5 1 1831.07 2166.06 132.54 o 0 5 1 2700.68 2928.79 151.85 o 1 5 1 337.09 384.86 15.12 o 2 5 1 1091.01 1084.74 34.60 o 3 5 1 11289.39 11605.33 306.61 o 4 5 1 7001.94 7265.34 199.71 o 5 5 1 179.60 131.12 23.00 o 6 5 1 4168.06 3769.83 114.45 o 7 5 1 79.36 23.00 23.00 o 8 5 1 51.41 11.50 28.36 o -6 6 1 276.60 312.87 33.74 o -5 6 1 1229.19 1292.29 59.93 o -4 6 1 568.00 543.30 39.14 o -3 6 1 2642.81 2447.99 80.19 o -2 6 1 17.29 40.90 12.27 o -1 6 1 9288.68 9308.92 349.78 o 0 6 1 4751.71 4529.61 126.08 o 1 6 1 2437.90 2446.63 75.59 o 2 6 1 29803.51 28504.07 731.49 o 3 6 1 4885.97 5375.46 155.11 o 4 6 1 13737.07 12951.30 346.19 o 5 6 1 21559.79 20177.39 528.88 o 6 6 1 19658.83 18566.51 492.05 o 7 6 1 8143.89 7055.74 203.86 o -4 7 1 2153.52 2211.17 83.89 o -3 7 1 9322.72 9290.40 253.79 o -2 7 1 9531.79 9011.79 244.75 o -1 7 1 2558.51 2486.20 86.71 o 0 7 1 6791.29 7206.34 141.68 o 1 7 1 6374.14 6495.40 185.05 o 2 7 1 1852.87 1969.51 75.42 o 3 7 1 127.51 111.17 28.37 o 4 7 1 19.57 87.38 29.13 o 5 7 1 2526.02 2478.80 90.89 o 6 7 1 1870.62 1582.90 70.76 o -3 8 1 888.97 829.14 48.37 o -2 8 1 42.50 10.73 21.46 o -1 8 1 1966.77 1999.80 72.33 o 0 8 1 1010.39 793.36 49.15 o 1 8 1 219.78 220.07 32.21 o 2 8 1 6151.86 6338.48 190.88 o 3 8 1 15649.40 16569.70 446.25 o 4 8 1 23352.17 27581.97 726.43 o 5 8 1 6629.69 6116.94 187.74 o 1 9 1 398.07 345.92 45.25 o 2 9 1 3811.41 3465.47 121.95 o -4 -8 2 6305.23 6615.12 200.08 o -3 -8 2 12295.05 12452.97 341.30 o -2 -8 2 6336.01 5873.24 173.84 o -1 -8 2 1132.17 1077.78 49.16 o 0 -8 2 2010.96 2157.79 78.49 o 1 -8 2 8430.07 8866.63 245.43 o 2 -8 2 3246.11 3682.66 121.86 o 3 -8 2 1692.50 1767.62 77.66 o -6 -7 2 652.15 732.07 52.18 o -4 -7 2 0.00 39.09 24.53 o -3 -7 2 24828.98 28538.26 741.65 o -2 -7 2 128.13 145.31 18.79 o -1 -7 2 1331.79 1395.35 57.66 o 0 -7 2 2572.96 2543.07 82.48 o 1 -7 2 33.83 56.72 17.63 o 2 -7 2 3824.26 3973.07 122.08 o 3 -7 2 5193.02 5015.80 147.16 o 4 -7 2 6153.06 6214.35 180.70 o 5 -7 2 2125.37 2057.47 80.79 o -7 -6 2 20.14 13.80 29.89 o -6 -6 2 7055.68 6943.35 203.58 o -5 -6 2 11035.25 12153.45 332.43 o -4 -6 2 7660.16 7633.18 214.37 o -3 -6 2 3675.17 4554.37 676.49 o -2 -6 2 19333.11 22540.63 412.17 o -1 -6 2 2976.23 3289.85 108.12 o 0 -6 2 16412.62 18158.23 560.99 o 1 -6 2 864.10 881.02 40.71 o 2 -6 2 3474.23 3585.01 108.19 o 3 -6 2 3190.42 3303.97 104.21 o 4 -6 2 1852.27 1826.67 66.94 o 5 -6 2 1992.26 1791.31 66.17 o 6 -6 2 234.52 226.97 32.20 o -7 -5 2 685.31 687.65 46.05 o -6 -5 2 29203.20 26889.90 698.29 o -5 -5 2 5094.54 4876.63 144.98 o -4 -5 2 5395.16 7224.98 895.48 o -3 -5 2 152.86 210.22 24.15 o -2 -5 2 5795.93 6046.26 116.73 o -1 -5 2 11698.44 12786.17 407.48 o 0 -5 2 4036.89 4390.10 269.55 o 1 -5 2 134.49 157.36 20.70 o 2 -5 2 4110.67 4509.24 128.66 o 3 -5 2 18840.63 17642.23 458.13 o 4 -5 2 11978.46 12089.64 322.13 o 5 -5 2 26.87 63.62 20.70 o 6 -5 2 6649.91 6056.35 174.70 o -8 -4 2 831.59 746.14 52.97 o -7 -4 2 5933.03 5781.27 171.41 o -6 -4 2 12.84 14.56 19.16 o -5 -4 2 5345.71 5262.75 124.24 o -4 -4 2 62.69 27.75 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