# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' L612303m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.91 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.7791 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8402 _cell_length_b 11.7653 _cell_length_c 13.9311 _cell_angle_alpha 107.163 _cell_angle_beta 102.529 _cell_angle_gamma 104.984 _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 43049.70 41162.17 928.36 o 2 0 0 1850.97 1800.52 56.82 o 3 0 0 183.09 67.22 31.22 o 4 0 0 398.64 289.88 87.03 o 5 0 0 168.48 94.35 67.49 o 6 0 0 2233.68 2068.46 107.38 o 7 0 0 6060.52 5996.76 214.47 o 8 0 0 6184.70 6071.53 213.17 o 9 0 0 1108.53 907.09 174.63 o -10 1 0 102.83 295.11 191.07 o -9 1 0 3933.41 3911.93 273.96 o -8 1 0 7263.10 7024.60 225.65 o -7 1 0 4500.28 4410.46 161.78 o -6 1 0 19.34 32.38 46.55 o -5 1 0 5190.48 4996.69 144.12 o -4 1 0 133.50 58.94 32.97 o -3 1 0 8.53 -10.37 18.83 o -2 1 0 4300.40 4437.44 94.31 o -1 1 0 53429.05 54465.53 1205.40 o 0 1 0 58036.89 62203.71 1005.77 o 1 1 0 876.04 951.39 59.42 o 2 1 0 3203.13 3020.53 82.02 o 3 1 0 4649.49 3761.96 563.45 o 4 1 0 336.47 193.26 137.36 o 5 1 0 1134.90 933.51 118.47 o 9 1 0 9.67 -25.79 157.50 o -10 2 0 1520.70 1214.50 215.04 o -9 2 0 6232.37 6259.85 330.25 o -8 2 0 5799.34 5985.14 303.08 o -7 2 0 1123.06 1222.30 118.34 o -6 2 0 987.95 1012.97 77.55 o -5 2 0 7698.83 7235.41 174.58 o -4 2 0 2237.27 2280.56 111.00 o -3 2 0 9028.66 9128.17 241.86 o -2 2 0 10929.66 12384.85 219.57 o -1 2 0 23146.55 27589.24 820.06 o 0 2 0 1825.04 1943.83 84.66 o 1 2 0 1288.77 1218.02 62.62 o 2 2 0 2060.15 2215.02 127.76 o 3 2 0 670.28 615.30 53.40 o 4 2 0 722.42 436.31 141.97 o 5 2 0 9515.40 8991.19 228.24 o 6 2 0 15268.67 14771.26 463.77 o 7 2 0 6548.17 6178.44 253.35 o 8 2 0 320.84 498.60 156.12 o 9 2 0 877.63 1321.29 244.22 o -10 3 0 4917.35 4997.16 322.78 o -9 3 0 6085.64 5779.89 318.95 o -8 3 0 1156.19 990.67 163.96 o -7 3 0 101.49 5.96 84.58 o -6 3 0 3946.06 3701.18 123.75 o -5 3 0 1478.01 1335.41 69.76 o -4 3 0 1175.33 1139.56 56.13 o -3 3 0 14711.26 15038.61 270.27 o -2 3 0 37173.93 41763.27 1348.93 o -1 3 0 23591.78 28228.01 383.86 o 0 3 0 2855.66 3191.38 71.89 o 1 3 0 3407.29 3385.45 135.44 o 2 3 0 1725.74 1750.43 125.50 o 3 3 0 20.57 -52.02 54.90 o 4 3 0 7007.72 7118.98 260.19 o 5 3 0 11955.21 12017.51 287.34 o 6 3 0 5294.93 5243.43 182.40 o 7 3 0 1215.52 1190.34 193.08 o 8 3 0 192.08 381.01 169.99 o 9 3 0 1736.75 2178.69 260.41 o -11 4 0 3082.62 3374.61 303.33 o -10 4 0 5683.83 5740.67 344.80 o -9 4 0 3333.66 3236.69 243.28 o -8 4 0 7.06 -99.33 100.21 o -7 4 0 1345.90 1420.69 148.02 o -6 4 0 2089.30 1896.38 150.78 o -5 4 0 208.18 156.28 46.72 o -4 4 0 7346.63 7106.20 155.19 o -3 4 0 24747.77 26427.46 653.24 o -2 4 0 30920.53 33841.17 2010.86 o -1 4 0 7506.92 8870.71 151.83 o 0 4 0 283.53 199.62 33.52 o 1 4 0 3895.32 4034.75 130.17 o 2 4 0 1174.94 1183.56 122.67 o 3 4 0 2938.12 2896.84 187.99 o 4 4 0 12433.25 12092.70 276.96 o 5 4 0 3905.23 4039.41 157.44 o 6 4 0 1726.56 1666.85 183.04 o 7 4 0 38.78 82.45 137.67 o 8 4 0 1612.49 2021.00 263.67 o -11 5 0 3445.80 3422.11 306.65 o -10 5 0 3740.72 3872.21 288.45 o -9 5 0 290.38 84.90 129.39 o -8 5 0 938.79 1097.91 166.47 o -7 5 0 1853.32 1715.10 153.48 o -6 5 0 21.00 -29.30 68.21 o -5 5 0 5703.97 5742.49 244.72 o -4 5 0 17513.33 17908.10 509.52 o -3 5 0 39050.66 44155.20 1827.70 o -2 5 0 12434.84 14405.58 228.55 o -1 5 0 1080.30 1207.02 74.63 o 0 5 0 6001.88 6569.94 136.86 o 1 5 0 1414.63 1561.60 69.24 o 2 5 0 2267.70 2138.62 154.17 o 3 5 0 9895.20 9938.98 386.22 o 4 5 0 9236.76 8595.97 370.34 o 5 5 0 2322.89 2352.63 216.98 o 6 5 0 60.37 87.60 122.92 o 7 5 0 286.54 145.14 161.77 o 8 5 0 1315.70 1267.46 241.46 o -11 6 0 2552.91 2290.51 268.19 o -10 6 0 803.10 791.76 195.71 o -9 6 0 454.09 551.81 160.26 o -8 6 0 3800.27 3575.66 231.10 o -7 6 0 894.04 838.82 134.78 o -6 6 0 1171.98 1079.78 140.56 o -5 6 0 13878.65 14265.11 457.00 o -4 6 0 13015.45 13398.36 424.49 o -3 6 0 10719.62 11565.52 345.42 o -2 6 0 1534.43 1563.83 75.87 o -1 6 0 3235.65 3451.31 97.61 o 0 6 0 3201.20 3252.99 99.16 o 1 6 0 724.90 643.02 73.28 o 2 6 0 4566.07 4661.44 180.81 o 3 6 0 19273.51 19215.58 623.53 o 4 6 0 5527.20 5370.20 301.13 o 5 6 0 482.02 313.93 148.71 o 6 6 0 224.68 202.30 150.41 o 7 6 0 758.46 753.61 214.22 o -10 7 0 2.91 -16.94 151.41 o -9 7 0 1191.95 1196.24 197.34 o -8 7 0 2456.83 2534.66 211.09 o -7 7 0 1.13 10.67 98.26 o -6 7 0 5637.98 5709.42 278.67 o -5 7 0 12352.74 12853.02 437.48 o -4 7 0 8043.74 4723.14 226.77 o -3 7 0 1313.65 1269.85 66.87 o -2 7 0 1123.21 1095.06 64.67 o -1 7 0 669.06 569.66 129.61 o 0 7 0 317.42 206.05 48.66 o 1 7 0 6383.96 6915.86 602.32 o 2 7 0 13678.88 14403.33 368.32 o 3 7 0 11376.04 11881.36 468.73 o 4 7 0 2563.84 2564.91 237.82 o 5 7 0 101.22 43.36 145.83 o 6 7 0 1322.20 1507.47 244.41 o 7 7 0 467.55 344.11 222.13 o -10 8 0 364.31 310.29 175.13 o -9 8 0 948.95 930.75 183.04 o -8 8 0 47.46 84.08 113.95 o -7 8 0 1641.53 1449.18 170.99 o -6 8 0 8231.48 7921.43 340.91 o -4 8 0 1480.72 1515.48 104.93 o -3 8 0 70.74 63.32 43.54 o -2 8 0 3446.61 3831.40 117.87 o -1 8 0 2154.29 2368.83 97.54 o 0 8 0 2561.34 2531.03 106.11 o 1 8 0 10357.26 10775.56 325.70 o 2 8 0 9453.38 9742.26 300.06 o 3 8 0 2339.93 2528.45 223.64 o 4 8 0 2.69 14.18 147.15 o 5 8 0 1135.60 1147.17 230.22 o 6 8 0 682.08 424.68 214.66 o -10 9 0 1089.21 1224.60 231.23 o -9 9 0 150.97 32.57 147.46 o -8 9 0 1070.09 862.79 169.48 o -7 9 0 5167.25 5111.36 286.45 o -5 9 0 975.65 1118.55 159.00 o -4 9 0 29.65 28.17 69.71 o -3 9 0 1507.90 1699.75 114.56 o -2 9 0 4158.90 4284.48 134.25 o -1 9 0 307.31 274.79 66.36 o 0 9 0 5140.05 5322.85 215.01 o 1 9 0 10454.26 10630.29 314.50 o 2 9 0 3027.80 3112.67 178.31 o 3 9 0 35.86 -105.35 146.45 o 4 9 0 1130.33 1263.00 242.15 o 5 9 0 691.50 797.66 235.81 o -10 10 0 721.07 757.50 207.01 o -9 10 0 61.06 -45.18 138.23 o -8 10 0 3086.46 2828.07 242.33 o -7 10 0 7591.57 6845.47 559.59 o -5 10 0 300.09 135.06 88.96 o -4 10 0 133.38 160.00 94.50 o -3 10 0 539.07 555.96 174.22 o -2 10 0 10.61 23.94 78.88 o -1 10 0 4684.25 5028.04 271.89 o 0 10 0 11507.73 11591.73 330.36 o 1 10 0 7072.42 6884.71 259.67 o 2 10 0 358.08 213.60 152.92 o 3 10 0 336.62 197.85 185.42 o 4 10 0 869.89 684.15 229.22 o -9 11 0 1024.41 1017.15 214.47 o -8 11 0 4416.77 4641.31 318.51 o -7 11 0 5505.46 5697.75 331.56 o -6 11 0 1116.00 934.79 515.29 o -5 11 0 181.84 163.51 198.13 o -4 11 0 1111.57 1250.59 138.67 o -3 11 0 90.95 -28.29 95.35 o -2 11 0 1555.96 1561.81 220.50 o -1 11 0 7806.63 8245.08 312.46 o 0 11 0 8000.16 8051.30 278.81 o 1 11 0 957.81 914.41 152.17 o 2 11 0 9.11 82.77 181.22 o 3 11 0 1024.46 1315.83 267.12 o -8 12 0 3446.29 3716.59 297.24 o -7 12 0 1208.43 1472.64 229.35 o -6 12 0 154.49 165.59 152.16 o -5 12 0 1916.25 1908.33 162.48 o -4 12 0 707.65 702.12 259.12 o -3 12 0 56.73 -148.84 148.84 o -2 12 0 4408.45 3957.61 292.78 o -1 12 0 5784.75 6341.30 374.11 o 0 12 0 2663.30 2619.65 186.44 o 1 12 0 408.07 230.21 148.15 o 2 12 0 455.90 405.42 224.95 o -7 13 0 14.54 102.22 192.26 o -6 13 0 1035.82 1403.12 259.21 o -4 13 0 3.87 -147.90 186.93 o -3 13 0 1879.07 1783.50 270.63 o -2 13 0 5060.91 4981.47 350.83 o -1 13 0 3838.01 3937.28 321.84 o 0 13 0 842.58 983.21 279.42 o -2 14 0 4270.58 3987.73 357.92 o 1 -14 1 2371.84 2736.33 339.16 o 6 -14 1 91.39 201.49 229.60 o -1 -13 1 2216.74 2331.73 275.03 o 0 -13 1 2714.31 3049.70 317.70 o 1 -13 1 519.37 169.48 200.80 o 2 -13 1 689.88 444.20 203.62 o 4 -13 1 1593.56 1999.17 272.20 o 5 -13 1 52.91 143.38 178.96 o 6 -13 1 1158.03 1575.99 249.49 o 7 -13 1 2386.85 2279.53 265.55 o 8 -13 1 450.89 375.99 199.10 o -2 -12 1 1532.30 1473.46 259.84 o -1 -12 1 2235.71 2299.06 185.13 o 0 -12 1 881.07 607.73 197.85 o 1 -12 1 359.89 230.66 174.50 o 2 -12 1 4645.99 4456.71 296.05 o 3 -12 1 2915.18 3063.01 228.31 o 4 -12 1 411.71 440.62 158.88 o 5 -12 1 435.21 497.03 174.50 o 6 -12 1 2927.94 3094.19 270.32 o 7 -12 1 1474.50 1809.67 249.99 o 8 -12 1 7.39 -155.24 155.24 o -4 -11 1 130.44 131.33 216.61 o -3 -11 1 922.19 595.04 207.13 o -2 -11 1 3299.35 3530.23 281.49 o -1 -11 1 1517.59 1559.85 171.49 o 0 -11 1 0.11 10.86 101.92 o 1 -11 1 2069.92 2102.24 144.50 o 2 -11 1 4147.13 4533.95 193.61 o 3 -11 1 1485.14 1276.95 317.60 o 4 -11 1 329.11 209.71 96.12 o 5 -11 1 3169.39 3416.34 257.14 o 6 -11 1 2800.85 3086.22 251.81 o 7 -11 1 92.12 232.80 148.27 o 8 -11 1 633.14 578.10 180.78 o 9 -11 1 2041.58 2358.90 262.41 o -5 -10 1 611.35 802.24 250.18 o -4 -10 1 44.95 -88.98 179.71 o -3 -10 1 2989.09 3057.67 264.17 o -2 -10 1 2036.45 2094.86 223.32 o -1 -10 1 9.89 -3.53 96.95 o 0 -10 1 723.07 364.54 99.62 o 1 -10 1 3756.98 4126.99 142.42 o 2 -10 1 4183.51 4339.88 140.41 o 3 -10 1 92.72 -26.16 109.68 o 4 -10 1 5141.45 5612.45 206.58 o 5 -10 1 5241.58 5753.57 211.45 o 6 -10 1 324.69 425.12 136.16 o 7 -10 1 683.35 646.25 167.91 o 8 -10 1 2423.58 2167.33 230.41 o 9 -10 1 1638.82 1737.13 242.65 o 10 -10 1 193.42 126.38 180.78 o -6 -9 1 1477.46 1706.76 295.86 o -5 -9 1 17.80 -118.66 173.94 o -4 -9 1 2230.93 2215.40 233.99 o -3 -9 1 5523.48 5685.64 331.81 o -2 -9 1 304.85 241.83 142.31 o -1 -9 1 418.69 227.86 90.13 o 0 -9 1 2598.55 2649.14 113.81 o 1 -9 1 4608.26 4592.72 139.40 o 2 -9 1 2944.65 2893.45 108.57 o 4 -9 1 5982.25 6546.37 211.30 o 5 -9 1 2222.70 2328.31 132.31 o 6 -9 1 979.68 870.22 107.66 o 7 -9 1 3741.60 3958.80 259.90 o 8 -9 1 2313.14 2089.27 210.14 o 9 -9 1 858.70 1080.97 200.23 o 10 -9 1 86.60 -136.42 157.62 o -6 -8 1 123.28 273.27 197.91 o -5 -8 1 1419.29 1723.26 255.01 o -4 -8 1 7467.60 7302.35 377.56 o -3 -8 1 4081.05 4229.81 275.53 o -2 -8 1 39.19 94.19 113.01 o -1 -8 1 3067.64 3177.76 120.72 o 0 -8 1 7716.37 7836.41 182.81 o 1 -8 1 1018.93 1032.40 72.15 o 2 -8 1 53.55 59.66 42.11 o 3 -8 1 5679.96 6268.65 145.40 o 4 -8 1 4879.96 4976.80 172.25 o 5 -8 1 10.50 -9.28 93.24 o 6 -8 1 2574.62 2533.41 195.90 o 7 -8 1 2486.23 2330.41 199.73 o 8 -8 1 1180.84 1289.67 191.32 o 9 -8 1 1.89 -24.72 134.28 o 10 -8 1 1719.68 1649.84 254.19 o -7 -7 1 361.59 392.62 192.51 o -6 -7 1 515.72 455.11 191.82 o -5 -7 1 2634.43 2561.89 237.31 o -4 -7 1 2290.97 2349.55 214.16 o -3 -7 1 96.52 185.74 118.85 o -2 -7 1 3874.38 4283.46 245.28 o -1 -7 1 10720.79 11299.16 228.38 o 0 -7 1 4429.69 4637.24 125.99 o 1 -7 1 51.79 43.68 35.58 o 2 -7 1 11086.67 12358.49 265.41 o 3 -7 1 10181.41 10582.50 308.39 o 4 -7 1 1439.89 1494.70 92.86 o 5 -7 1 742.25 576.66 113.20 o 6 -7 1 6901.46 6349.26 295.04 o 7 -7 1 2674.88 2762.19 209.45 o 8 -7 1 264.81 177.95 132.52 o 9 -7 1 443.83 303.39 152.60 o 10 -7 1 2239.78 2345.98 249.11 o -8 -6 1 1081.70 1114.48 260.72 o -7 -6 1 180.14 -46.06 146.96 o -6 -6 1 1941.45 1839.85 218.05 o -5 -6 1 2648.89 2550.29 217.67 o -4 -6 1 175.65 15.88 102.28 o -3 -6 1 3548.68 4029.89 247.23 o -2 -6 1 4800.50 5365.37 258.96 o -1 -6 1 6061.93 6176.14 146.71 o 0 -6 1 393.33 333.47 48.13 o 1 -6 1 11869.50 12835.53 825.28 o 2 -6 1 10035.31 10626.30 185.73 o 3 -6 1 4888.08 4975.71 107.92 o 4 -6 1 2.84 25.37 29.40 o 5 -6 1 9663.83 9238.45 344.80 o 6 -6 1 13064.61 12863.62 450.78 o 7 -6 1 1191.65 1074.94 156.06 o 8 -6 1 362.79 296.86 125.43 o 9 -6 1 1881.52 1854.91 200.29 o 10 -6 1 1426.86 1363.96 225.14 o -8 -5 1 0.61 3.20 165.97 o -7 -5 1 790.94 548.30 170.68 o -6 -5 1 4387.29 4510.42 288.64 o -5 -5 1 1630.29 1494.63 106.79 o -4 -5 1 603.31 453.17 119.35 o -3 -5 1 5729.02 6284.19 286.82 o -2 -5 1 8557.60 8700.76 325.98 o -1 -5 1 1371.63 1409.69 65.06 o 0 -5 1 1961.71 1999.14 68.95 o 1 -5 1 13878.90 16329.50 487.99 o 2 -5 1 1220.20 1037.03 44.04 o 3 -5 1 12.15 2.83 24.32 o 4 -5 1 6142.95 5924.03 149.69 o 5 -5 1 15430.68 15191.72 303.26 o 6 -5 1 5139.58 4832.63 238.13 o 7 -5 1 659.02 661.93 129.95 o 8 -5 1 3149.86 2860.45 215.67 o 9 -5 1 3237.26 2837.55 237.06 o 10 -5 1 541.45 328.93 166.35 o -9 -4 1 155.81 295.29 194.65 o -8 -4 1 688.12 822.00 207.57 o -7 -4 1 2658.70 2408.91 220.56 o -6 -4 1 3055.59 3242.43 152.76 o -5 -4 1 276.37 168.38 63.30 o -4 -4 1 4152.13 4462.79 238.63 o -3 -4 1 9954.30 9917.02 356.47 o -2 -4 1 1759.45 1707.39 125.50 o -1 -4 1 143.14 103.49 28.75 o 0 -4 1 12073.71 14114.94 220.96 o 1 -4 1 11425.01 12383.67 192.14 o 2 -4 1 73.84 29.89 17.04 o 3 -4 1 5773.09 5961.22 140.23 o 4 -4 1 16110.62 16213.05 308.39 o 5 -4 1 8062.05 7693.42 267.03 o 6 -4 1 69.13 45.71 46.98 o 7 -4 1 4396.86 3971.79 231.73 o 8 -4 1 3237.66 3555.26 238.44 o 9 -4 1 851.42 541.90 154.49 o 10 -4 1 2.58 -13.55 162.77 o -9 -3 1 377.39 418.22 189.94 o -8 -3 1 2565.77 2826.13 250.99 o -7 -3 1 3511.58 3425.08 162.63 o -6 -3 1 2002.45 1941.21 120.03 o -5 -3 1 2109.98 1947.72 107.33 o -4 -3 1 10799.38 10634.46 247.81 o -3 -3 1 7090.67 7727.03 287.76 o -2 -3 1 716.31 775.51 81.82 o -1 -3 1 3116.48 3150.33 96.17 o 0 -3 1 34496.75 39883.48 644.67 o 1 -3 1 3372.51 3569.72 76.71 o 2 -3 1 88.97 48.00 23.46 o 3 -3 1 6361.20 6333.84 318.45 o 4 -3 1 9013.87 8817.23 192.05 o 5 -3 1 2842.41 2639.34 165.28 o 6 -3 1 3671.50 3322.27 124.39 o 7 -3 1 4025.62 3809.42 147.66 o 8 -3 1 2274.76 2259.38 205.12 o 9 -3 1 4.41 87.72 143.13 o 10 -3 1 1159.01 739.99 208.83 o -9 -2 1 1362.19 1886.97 257.14 o -7 -2 1 640.33 938.03 154.80 o -6 -2 1 404.66 286.46 252.31 o -5 -2 1 12378.06 12188.01 410.19 o -3 -2 1 1851.93 1976.58 126.00 o -2 -2 1 2156.42 2023.20 109.75 o -1 -2 1 25108.28 28316.18 668.15 o 0 -2 1 12659.51 13013.88 184.47 o 1 -2 1 523.63 593.04 37.96 o 2 -2 1 3285.49 3182.75 82.43 o 3 -2 1 22722.63 21935.16 695.47 o 4 -2 1 4634.52 4694.41 126.85 o 5 -2 1 13.56 2.73 37.22 o 6 -2 1 3550.93 3134.29 125.60 o 7 -2 1 3307.98 3173.00 139.35 o 8 -2 1 485.93 273.33 131.77 o 9 -2 1 887.80 513.78 164.09 o 10 -2 1 2157.63 2252.23 246.29 o -9 -1 1 3036.03 3573.34 264.11 o -8 -1 1 1724.21 1765.51 128.71 o -7 -1 1 228.02 171.81 69.77 o -6 -1 1 7409.12 7750.72 216.05 o -5 -1 1 9341.63 9305.08 225.99 o -4 -1 1 1215.58 1079.88 69.24 o -3 -1 1 3251.05 3446.27 101.55 o -2 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