data_4324071 _shelx_title ' ncn54 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 415.33 _exptl_crystal_F_000 1232.00 _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 2 0 0 52121.15 54291.60 1364.68 o 4 0 0 75867.34 75470.53 1899.51 o 6 0 0 26008.38 25366.45 655.22 o 8 0 0 1589.11 1722.27 99.55 o 1 1 0 146171.64 164247.61 2372.84 o 2 1 0 474.55 741.72 24.14 o 3 1 0 19665.99 18876.61 439.42 o 4 1 0 233.33 283.65 40.50 o 5 1 0 66952.75 67276.77 1201.05 o 6 1 0 102.13 133.23 34.78 o 7 1 0 3415.78 3291.33 84.87 o 8 1 0 198.52 172.22 83.13 o 9 1 0 832.37 941.49 63.32 o 0 2 0 149104.39 147931.44 9505.73 o 1 2 0 316.46 562.25 26.12 o 2 2 0 604.37 974.54 25.67 o 3 2 0 185.60 390.59 81.72 o 4 2 0 36276.79 36473.12 654.13 o 5 2 0 937.77 761.85 31.61 o 6 2 0 10093.13 10151.68 274.20 o 7 2 0 12.31 93.77 81.70 o 8 2 0 388.54 455.93 47.95 o 9 2 0 486.24 597.73 62.72 o 1 3 0 50358.79 48694.38 1543.98 o 2 3 0 369.02 885.89 94.85 o 3 3 0 7084.65 7067.24 181.96 o 4 3 0 89.48 116.22 28.52 o 5 3 0 13151.71 12697.32 237.81 o 6 3 0 139.35 104.46 41.21 o 7 3 0 702.95 662.72 60.41 o 8 3 0 154.94 365.50 54.23 o 9 3 0 463.66 454.96 127.91 o 0 4 0 19585.01 18694.94 337.45 o 1 4 0 45.16 467.85 59.37 o 2 4 0 23482.27 22714.74 772.00 o 3 4 0 60.16 156.19 63.55 o 4 4 0 27089.89 27826.07 502.88 o 5 4 0 21.90 -8.45 18.77 o 6 4 0 3322.75 3519.15 97.09 o 7 4 0 593.03 593.00 35.97 o 8 4 0 742.92 791.86 86.71 o 9 4 0 131.56 166.47 37.33 o 1 5 0 73792.33 71229.16 896.20 o 2 5 0 9.51 86.16 20.98 o 3 5 0 69966.20 68633.67 1960.49 o 4 5 0 199.81 211.01 25.43 o 5 5 0 11188.76 10698.64 271.92 o 6 5 0 729.21 807.45 54.95 o 7 5 0 4594.18 5239.49 117.77 o 8 5 0 0.08 124.00 35.93 o 9 5 0 1314.14 1411.85 78.20 o 0 6 0 49647.46 47900.67 1982.02 o 1 6 0 857.86 880.90 22.79 o 2 6 0 140202.06 138629.03 3687.41 o 3 6 0 267.75 395.81 48.82 o 4 6 0 47055.83 47961.77 1111.31 o 5 6 0 142.40 71.95 23.47 o 6 6 0 9027.13 9509.10 303.80 o 7 6 0 0.61 80.99 45.47 o 8 6 0 4134.59 4381.56 107.24 o 1 7 0 43291.38 41839.20 1830.84 o 2 7 0 435.77 487.08 22.63 o 3 7 0 85970.52 84498.77 1231.22 o 4 7 0 2871.56 2725.51 124.78 o 5 7 0 6733.02 6221.35 104.88 o 6 7 0 345.69 358.17 48.24 o 7 7 0 5572.85 5480.87 568.80 o 8 7 0 270.09 315.12 61.81 o 0 8 0 3378.66 3506.45 469.75 o 1 8 0 3010.54 2923.36 124.46 o 2 8 0 45563.75 43858.54 1893.98 o 3 8 0 1207.48 1277.95 68.55 o 4 8 0 6073.01 5966.51 122.39 o 5 8 0 727.20 739.76 49.12 o 6 8 0 1702.74 1743.50 75.36 o 7 8 0 499.98 577.51 201.10 o 8 8 0 1787.09 2025.42 84.62 o 1 9 0 4589.91 4601.31 341.10 o 2 9 0 654.76 574.31 110.57 o 3 9 0 15875.93 15486.48 565.84 o 4 9 0 728.53 615.06 35.89 o 5 9 0 326.92 326.48 33.02 o 6 9 0 92.04 85.94 31.15 o 7 9 0 2019.22 2077.68 109.08 o 8 9 0 117.45 114.62 130.72 o 0 10 0 4568.09 5976.79 203.93 o 1 10 0 1202.31 1343.14 115.91 o 2 10 0 15757.08 16734.71 1308.61 o 3 10 0 956.53 1035.15 91.47 o 4 10 0 2155.62 2186.45 85.06 o 5 10 0 8.89 34.47 28.55 o 6 10 0 2326.14 2359.53 64.00 o 7 10 0 10.08 41.41 64.68 o 1 11 0 24675.78 26952.40 1622.92 o 2 11 0 73.07 188.72 54.58 o 3 11 0 13925.29 13890.43 651.86 o 4 11 0 55.57 10.95 69.23 o 5 11 0 4317.59 4646.80 298.47 o 6 11 0 3.53 -11.88 56.12 o 7 11 0 2834.65 2818.65 263.24 o 0 12 0 35897.04 40717.47 1065.46 o 1 12 0 340.19 421.02 235.20 o 2 12 0 25658.29 26559.55 3024.80 o 3 12 0 230.01 437.06 155.60 o 4 12 0 8914.63 8647.89 632.82 o 5 12 0 15.49 11.37 49.73 o 6 12 0 5341.76 5014.11 244.37 o 7 12 0 162.73 363.76 90.94 o 1 13 0 19939.95 24300.52 468.39 o 2 13 0 333.79 489.68 61.74 o 3 13 0 7503.04 7552.25 1200.29 o 4 13 0 214.63 322.97 74.60 o 5 13 0 5530.75 4889.84 779.54 o 0 14 0 7554.83 8592.09 278.32 o 1 14 0 118.10 -21.62 46.43 o 2 14 0 3260.65 3453.55 493.97 o 3 14 0 446.67 339.99 57.28 o 4 14 0 2423.25 2150.15 481.59 o 1 15 0 1818.04 2244.89 199.12 o 2 15 0 407.13 339.15 63.31 o 3 15 0 506.29 480.27 64.22 o 0 16 0 2518.81 2518.25 138.01 o 1 16 0 107.29 -22.14 152.04 o -9 0 1 10568.92 10062.48 290.11 o -7 0 1 7599.12 7608.45 221.38 o -5 0 1 35022.27 35527.33 903.96 o -3 0 1 49063.37 46352.22 1168.00 o -1 0 1 597.01 1283.59 35.62 o 1 0 1 3424.89 4325.69 115.08 o 3 0 1 14553.90 15363.71 395.99 o 5 0 1 19463.23 18641.99 485.75 o 7 0 1 2131.96 2576.78 110.98 o 9 0 1 7081.35 7700.37 241.04 o -9 1 1 31.10 141.03 51.21 o -8 1 1 10599.94 11187.90 647.80 o -7 1 1 42.48 -51.86 46.18 o -6 1 1 6331.22 6883.65 160.65 o -5 1 1 3226.41 3377.30 205.65 o -4 1 1 50327.17 49292.92 1595.50 o -3 1 1 2522.08 2864.94 134.08 o -2 1 1 2089.46 2224.34 39.30 o -1 1 1 476.69 819.28 13.74 o 0 1 1 1084.74 1999.85 81.52 o 1 1 1 2865.83 3020.00 85.68 o 2 1 1 5624.25 6035.47 141.53 o 3 1 1 2868.77 3083.10 88.45 o 4 1 1 43734.79 43085.75 772.52 o 5 1 1 1688.61 1642.29 52.82 o 6 1 1 2709.04 2741.33 108.92 o 7 1 1 1380.94 1370.59 61.32 o 8 1 1 7087.88 7585.07 373.82 o 9 1 1 20.59 31.01 48.31 o -10 2 1 64.33 -117.93 49.73 o -9 2 1 4670.28 5054.48 212.96 o -8 2 1 5.81 59.16 56.83 o -7 2 1 2216.16 2240.46 70.35 o -6 2 1 89.51 -36.71 26.91 o -5 2 1 7506.96 7779.20 249.66 o -4 2 1 11994.17 11949.63 180.42 o -3 2 1 6802.90 6994.22 193.72 o -2 2 1 4806.99 4710.32 184.30 o -1 2 1 595.01 875.19 37.14 o 0 2 1 4577.49 4905.16 57.86 o 1 2 1 2425.03 3022.70 60.02 o 2 2 1 49277.95 48402.16 703.14 o 3 2 1 14467.66 15262.18 514.25 o 4 2 1 2173.70 2287.96 74.05 o 5 2 1 16455.15 16010.45 549.17 o 6 2 1 3789.38 3706.06 91.18 o 7 2 1 2641.73 2885.27 107.46 o 8 2 1 147.49 244.50 46.71 o 9 2 1 4500.78 4401.32 116.77 o -9 3 1 161.97 154.88 73.89 o -8 3 1 4462.59 4576.39 381.80 o -7 3 1 1086.30 1052.23 78.20 o -6 3 1 322.48 327.10 36.95 o -5 3 1 3800.78 3330.96 76.11 o -4 3 1 6094.90 6347.83 93.69 o -3 3 1 825.27 881.58 46.18 o -2 3 1 350.86 634.49 32.54 o -1 3 1 630.05 1052.86 89.56 o 0 3 1 98.43 923.01 109.76 o 1 3 1 10384.49 10523.88 193.76 o 2 3 1 4018.41 4248.18 132.73 o 3 3 1 89.00 577.64 211.05 o 4 3 1 18134.45 17625.39 323.36 o 5 3 1 89.42 84.08 32.09 o 6 3 1 3458.81 3566.24 87.09 o 7 3 1 835.42 866.81 73.21 o 8 3 1 4042.67 4293.28 111.73 o 9 3 1 96.23 225.66 116.51 o -9 4 1 2455.11 2518.60 77.58 o -8 4 1 1.61 13.94 33.36 o -7 4 1 5483.59 5673.65 99.00 o -6 4 1 359.79 419.84 27.74 o -5 4 1 3588.05 3946.13 186.70 o -4 4 1 4561.81 4655.59 114.96 o -3 4 1 1859.96 1894.18 51.59 o -2 4 1 11856.16 12020.81 402.48 o -1 4 1 3580.35 3996.32 89.81 o 0 4 1 821.44 942.07 26.81 o 1 4 1 4366.72 4508.86 72.36 o 2 4 1 13.67 98.75 20.11 o 3 4 1 3316.38 3156.85 108.09 o 4 4 1 11159.60 11149.40 147.72 o 5 4 1 6608.61 6593.95 109.14 o 6 4 1 161.98 152.87 40.00 o 7 4 1 6266.31 6738.19 117.13 o 8 4 1 652.08 716.69 48.15 o 9 4 1 3120.58 3330.19 122.39 o -9 5 1 304.04 275.15 42.32 o -8 5 1 7045.42 7638.55 159.60 o -7 5 1 352.75 396.71 32.90 o -6 5 1 7548.71 7651.56 152.49 o -5 5 1 1634.49 1629.07 34.83 o -4 5 1 12990.63 13371.39 305.62 o -3 5 1 288.20 329.33 21.45 o -2 5 1 21008.30 20392.59 501.50 o -1 5 1 8181.39 8183.35 134.24 o 0 5 1 272.99 305.91 36.93 o 1 5 1 1176.35 1233.13 40.05 o 2 5 1 9003.75 8365.02 204.67 o 3 5 1 2141.26 2065.92 48.30 o 4 5 1 1939.17 1953.91 49.62 o 5 5 1 187.92 201.39 45.42 o 6 5 1 9700.67 10032.22 317.83 o 7 5 1 47.90 103.27 38.30 o 8 5 1 5459.03 6012.46 351.32 o -9 6 1 2829.43 3378.02 120.95 o -8 6 1 38.56 136.65 66.78 o -7 6 1 14449.78 14350.23 503.20 o -6 6 1 34.73 70.75 26.58 o -5 6 1 9568.23 9671.20 435.96 o -4 6 1 3987.54 4153.43 278.57 o -3 6 1 23366.30 23365.29 602.53 o -2 6 1 563.20 510.42 60.13 o -1 6 1 19741.57 18890.05 494.40 o 0 6 1 3011.19 3424.19 94.09 o 1 6 1 5326.68 5394.73 68.63 o 2 6 1 1533.99 1429.71 53.44 o 3 6 1 711.67 749.66 26.05 o 4 6 1 147.77 222.15 51.07 o 5 6 1 5012.38 5077.40 89.98 o 6 6 1 3129.04 3159.35 82.26 o 7 6 1 9745.53 10499.57 572.41 o 8 6 1 58.02 122.23 48.31 o -8 7 1 4239.26 4207.08 235.70 o -7 7 1 197.77 180.33 45.92 o -6 7 1 11401.01 11692.51 184.80 o -5 7 1 2282.61 2205.82 87.94 o -4 7 1 4901.97 4426.90 166.77 o -3 7 1 3648.37 3238.05 78.72 o -2 7 1 16463.61 16389.22 418.57 o -1 7 1 6645.22 6639.41 172.47 o 0 7 1 113.08 100.10 18.05 o 1 7 1 15245.27 15012.61 469.70 o 2 7 1 8645.76 8794.60 230.40 o 3 7 1 2091.86 1915.65 73.24 o 4 7 1 201.99 267.85 38.35 o 5 7 1 4917.91 5021.27 91.10 o 6 7 1 9938.94 10238.73 166.47 o 7 7 1 626.54 594.49 68.22 o 8 7 1 3593.86 3307.50 246.28 o -8 8 1 417.63 499.06 54.13 o -7 8 1 6251.01 6582.14 369.63 o -6 8 1 1138.53 947.85 45.03 o -5 8 1 1116.67 1129.31 39.48 o -4 8 1 980.36 1011.02 107.59 o -3 8 1 1107.18 1111.26 55.77 o -2 8 1 7210.50 6316.99 308.29 o -1 8 1 4006.24 3786.60 256.32 o 0 8 1 13426.85 13415.65 616.17 o 1 8 1 8551.10 8322.15 424.08 o 2 8 1 5651.41 5930.52 297.10 o 3 8 1 1069.65 1090.99 34.83 o 4 8 1 5130.76 4958.72 90.64 o 5 8 1 4337.96 4341.85 131.07 o 6 8 1 4673.29 4742.03 258.89 o 7 8 1 5151.71 5473.63 127.39 o 8 8 1 194.76 295.32 125.76 o -8 9 1 777.48 932.19 95.94 o -7 9 1 512.86 566.17 42.20 o -6 9 1 4869.39 4926.66 110.89 o -5 9 1 537.36 557.20 36.38 o -4 9 1 225.85 231.33 29.83 o -3 9 1 456.73 432.51 49.01 o -2 9 1 375.73 378.00 41.55 o -1 9 1 7673.50 7958.18 383.86 o 0 9 1 867.55 921.17 176.32 o 1 9 1 956.43 922.73 121.58 o 2 9 1 3431.03 3385.89 205.96 o 3 9 1 385.01 232.67 63.51 o 4 9 1 1321.95 1282.42 71.82 o 5 9 1 4098.27 4216.87 199.79 o 6 9 1 5789.98 6154.12 150.77 o 7 9 1 57.47 5.99 38.37 o -7 10 1 2332.89 2636.22 189.47 o -6 10 1 529.76 441.29 49.41 o -5 10 1 1434.11 1331.40 55.57 o -4 10 1 112.52 121.57 27.66 o -3 10 1 69.34 109.23 26.04 o -2 10 1 1389.44 1258.35 83.21 o -1 10 1 713.49 830.63 66.57 o 0 10 1 328.60 311.44 59.67 o 1 10 1 2332.92 2391.54 245.55 o 2 10 1 1284.05 1271.06 290.84 o 3 10 1 1703.65 1847.64 118.07 o 4 10 1 161.03 171.35 47.72 o 5 10 1 4111.31 4233.14 209.76 o 6 10 1 3.04 -9.26 30.28 o 7 10 1 2609.77 2453.07 226.06 o -7 11 1 314.39 367.75 88.36 o -6 11 1 7060.00 6067.82 250.38 o -5 11 1 346.81 422.94 70.81 o -4 11 1 2325.57 2147.16 143.53 o -3 11 1 20.90 -7.66 41.91 o -2 11 1 2593.45 2468.40 98.93 o -1 11 1 2060.91 2333.14 91.50 o 0 11 1 468.12 577.08 83.86 o 1 11 1 644.75 691.69 62.82 o 2 11 1 687.38 640.54 127.23 o 3 11 1 35.36 27.88 57.54 o 4 11 1 3606.29 3250.86 590.28 o 5 11 1 250.93 206.75 39.55 o 6 11 1 2963.20 3019.04 101.09 o 7 11 1 113.64 68.20 72.47 o -7 12 1 3371.16 3643.59 156.56 o -6 12 1 820.62 776.63 59.18 o -5 12 1 8570.46 7446.78 768.88 o -4 12 1 410.29 649.97 103.04 o -3 12 1 3330.33 3329.58 353.11 o -2 12 1 1831.82 1954.52 83.99 o -1 12 1 1890.05 2155.61 100.65 o 0 12 1 1766.59 2223.05 89.52 o 1 12 1 158.51 186.26 110.13 o 2 12 1 762.33 850.30 148.55 o 3 12 1 1638.45 1738.36 289.44 o 4 12 1 2342.18 2376.26 262.51 o 5 12 1 2505.31 2447.82 329.39 o 6 12 1 20.10 -35.26 35.15 o 7 12 1 1636.17 1515.85 110.92 o -6 13 1 3289.00 2725.55 122.40 o -5 13 1 1763.84 1571.16 104.53 o -4 13 1 2802.18 2576.96 693.06 o -3 13 1 1299.53 1254.86 106.64 o -2 13 1 606.57 810.14 102.34 o -1 13 1 5056.14 5308.50 262.98 o 0 13 1 756.24 991.62 216.78 o 1 13 1 2986.02 3440.02 303.21 o 2 13 1 78.97 170.37 250.08 o 3 13 1 5395.70 5180.37 881.60 o 4 13 1 2522.81 2682.84 95.04 o 5 13 1 1703.61 1407.97 96.71 o -5 14 1 1879.51 1447.99 71.27 o -4 14 1 2364.07 2141.71 519.98 o -3 14 1 218.19 306.14 56.76 o -2 14 1 2773.41 3069.48 588.46 o -1 14 1 7.45 73.20 116.51 o 0 14 1 3124.11 3433.67 309.61 o 1 14 1 60.48 63.94 80.99 o 2 14 1 3978.80 4339.86 466.40 o 3 14 1 1768.84 2042.20 303.65 o 4 14 1 3605.83 3231.85 655.57 o -3 15 1 1241.19 1157.56 236.73 o -2 15 1 52.25 50.18 63.94 o -1 15 1 1305.65 1427.69 115.88 o 0 15 1 79.11 252.16 63.75 o 1 15 1 1381.90 1684.87 177.03 o 2 15 1 824.82 758.76 70.73 o 3 15 1 1933.32 1914.40 392.55 o -1 16 1 73.94 -16.48 49.16 o 0 16 1 95.77 160.59 54.95 o 1 16 1 87.59 118.73 88.81 o -8 0 2 1137.76 1177.27 92.42 o -6 0 2 6497.85 7125.57 202.81 o -4 0 2 45688.45 46427.22 1171.53 o -2 0 2 105014.74 101516.42 2191.78 o 0 0 2 150531.58 154611.19 7746.91 o 2 0 2 72957.48 77089.62 1939.48 o 4 0 2 55468.00 57029.80 1441.82 o 6 0 2 27031.68 27823.20 721.70 o 8 0 2 2289.82 2087.14 106.70 o -10 1 2 27.48 2.84 61.10 o -9 1 2 1741.45 1808.07 236.80 o -8 1 2 661.57 654.17 52.24 o -7 1 2 1250.84 1391.20 61.15 o -6 1 2 205.03 137.81 29.94 o -5 1 2 29644.62 29820.79 1158.16 o -4 1 2 9196.51 8718.01 252.76 o -3 1 2 58305.28 56313.58 1243.27 o -2 1 2 49528.30 46612.98 585.15 o -1 1 2 113052.10 119560.90 2429.80 o 0 1 2 10.93 315.70 41.09 o 1 1 2 122447.95 133011.81 2941.82 o 2 1 2 16627.97 17421.96 316.42 o 3 1 2 50200.36 49166.30 878.96 o 4 1 2 105.59 18.07 45.47 o 5 1 2 33003.37 33851.23 1238.18 o 6 1 2 68.27 113.16 50.44 o 7 1 2 7497.97 7230.79 409.77 o 8 1 2 162.38 180.19 51.56 o 9 1 2 425.72 385.20 61.75 o -9 2 2 584.39 535.16 122.94 o -8 2 2 1889.89 2122.11 206.97 o -7 2 2 1160.18 1303.93 56.64 o -6 2 2 8413.27 7966.72 156.72 o -5 2 2 311.63 386.93 71.06 o -4 2 2 38975.95 37130.48 1023.86 o -3 2 2 33691.72 32349.38 407.87 o -2 2 2 41903.56 39340.58 938.82 o -1 2 2 979.45 1534.88 66.45 o 0 2 2 88218.70 93437.48 2172.71 o 1 2 2 25300.75 25899.06 597.86 o 2 2 2 42014.42 41789.76 609.08 o 3 2 2 19505.07 19722.95 359.24 o 4 2 2 21345.38 21583.94 394.65 o 5 2 2 1222.02 1265.56 53.46 o 6 2 2 9388.49 9410.38 525.03 o 7 2 2 762.81 856.27 56.73 o 8 2 2 620.65 594.11 140.00 o 9 2 2 17.17 91.52 103.72 o -9 3 2 1198.88 1403.27 102.37 o -8 3 2 798.49 738.32 77.47 o -7 3 2 2982.95 3063.76 148.06 o -6 3 2 964.28 981.09 81.05 o -5 3 2 17744.51 18311.54 1027.79 o -4 3 2 782.40 790.74 18.28 o -3 3 2 27710.05 26727.54 839.92 o -2 3 2 11216.37 11307.58 385.65 o -1 3 2 23074.65 21611.88 509.12 o 0 3 2 98636.47 105716.38 1186.23 o 1 3 2 54258.73 53952.30 1581.47 o 2 3 2 33293.26 33927.77 698.25 o 3 3 2 13566.03 13633.13 205.55 o 4 3 2 1098.20 1211.14 46.57 o 5 3 2 9027.02 9498.37 185.10 o 6 3 2 146.09 212.05 44.64 o 7 3 2 2019.22 1965.58 70.92 o 8 3 2 146.02 130.45 46.52 o 9 3 2 187.11 206.04 78.15 o -9 4 2 17.49 44.05 32.68 o -8 4 2 1863.31 1911.07 51.85 o -7 4 2 17.51 46.43 28.02 o -6 4 2 7203.48 7377.82 118.96 o -5 4 2 10911.69 11053.23 328.13 o -4 4 2 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