# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title '3-tert-butyl-4-bromo-1,2-dihydropyrazol-5-one hydrate' _shelx_refln_list_code 4 _shelx_F_calc_maximum 491.78 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 13.6840 _cell_length_b 13.6840 _cell_length_c 21.4734 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _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 2 0 97420.33 89077.41 3046.46 o -2 4 0 170477.55 175470.06 7678.89 o 0 4 0 111760.58 103284.14 4357.75 o 2 4 0 140137.17 146221.09 5279.29 o 4 4 0 1346.63 1559.64 121.54 o -4 6 0 22548.04 21354.43 719.92 o -2 6 0 72819.34 64366.64 4356.37 o 0 6 0 33046.74 33751.37 1757.81 o 2 6 0 78323.26 81323.34 2949.20 o 4 6 0 48215.14 49736.12 1771.87 o 6 6 0 300.26 614.90 79.22 o -6 8 0 95.82 -68.41 93.46 o -4 8 0 18174.93 19856.24 787.82 o -2 8 0 10323.38 11159.27 380.97 o 0 8 0 1483.77 1609.08 80.98 o 2 8 0 7083.61 7335.25 303.97 o 4 8 0 77776.77 87092.62 4075.24 o 6 8 0 166.88 69.99 80.61 o 8 8 0 91288.18 97848.56 3627.79 o -8 10 0 16925.26 18198.84 752.10 o -6 10 0 1481.27 1684.79 148.70 o -4 10 0 17007.49 17039.88 640.97 o -2 10 0 42851.77 41138.22 2017.56 o 0 10 0 764.74 613.52 77.82 o 2 10 0 13785.95 14265.75 541.60 o 4 10 0 7888.17 8309.10 337.77 o 6 10 0 5.75 -50.02 112.30 o 8 10 0 5961.19 6309.97 275.83 o 10 10 0 1218.23 940.78 235.46 o -10 12 0 11329.14 12336.04 735.03 o -8 12 0 752.88 581.99 120.58 o -6 12 0 856.04 691.83 241.05 o -4 12 0 7388.92 7706.44 576.35 o -2 12 0 7687.83 7022.44 491.42 o 0 12 0 43714.72 45139.05 2581.18 o 2 12 0 19390.55 20454.19 869.07 o 4 12 0 5108.95 4802.30 258.27 o 6 12 0 11860.80 12508.12 578.77 o 8 12 0 10620.10 11954.87 825.38 o 10 12 0 1787.99 1709.81 229.10 o -8 14 0 1752.08 2191.90 416.70 o -6 14 0 9250.17 9027.91 761.85 o -4 14 0 17280.63 15867.95 1087.28 o -2 14 0 1234.25 709.73 391.80 o 0 14 0 2136.06 1486.00 528.00 o 2 14 0 144.06 79.03 94.47 o 4 14 0 2314.70 2054.85 228.34 o 6 14 0 12823.70 13305.77 1328.99 o 8 14 0 9233.30 9517.06 878.84 o -4 16 0 18659.59 17619.54 1408.11 o -2 16 0 4742.82 4807.94 481.40 o 0 16 0 22209.58 21528.63 1652.92 o 2 16 0 1332.19 1531.10 360.19 o 4 16 0 1533.39 1712.97 360.14 o -1 2 1 57085.39 55033.30 1659.32 o 1 2 1 107853.06 59610.99 7410.51 o -2 3 1 1378.93 1586.23 59.23 o 0 3 1 2408.43 2771.77 115.27 o 2 3 1 11474.23 12197.92 307.12 o -3 4 1 24256.24 25406.63 651.97 o -1 4 1 26906.25 25100.00 1361.89 o 1 4 1 2304.99 2621.30 68.61 o 3 4 1 40680.04 41220.77 1080.03 o -4 5 1 45401.46 46175.07 1137.67 o -2 5 1 5289.42 5488.94 150.55 o 0 5 1 76776.65 70047.23 3042.06 o 2 5 1 7532.03 8454.81 214.86 o 4 5 1 14181.13 14686.00 382.41 o -5 6 1 4375.69 4750.32 129.61 o -3 6 1 411.44 377.02 65.69 o -1 6 1 17419.85 16955.16 717.71 o 1 6 1 22910.44 23679.01 655.00 o 3 6 1 1072.84 911.44 51.60 o 5 6 1 2289.74 2755.59 93.57 o -6 7 1 28030.34 30715.09 807.13 o -4 7 1 1426.61 1602.96 92.69 o -2 7 1 17612.26 17046.53 603.20 o 0 7 1 11335.61 10788.79 314.56 o 2 7 1 12347.08 12371.96 332.01 o 4 7 1 2742.00 3221.24 101.31 o 6 7 1 34265.12 36839.09 935.85 o -7 8 1 1293.08 1377.22 84.30 o -5 8 1 8004.41 8449.10 334.07 o -3 8 1 38874.80 39037.82 953.31 o -1 8 1 30389.25 29974.10 909.29 o 1 8 1 2608.47 2442.79 82.00 o 3 8 1 43131.81 48095.93 1523.88 o 5 8 1 378.46 270.26 59.13 o 7 8 1 1073.45 1069.53 80.78 o -8 9 1 338.19 305.15 77.53 o -6 9 1 7345.53 8127.90 226.65 o -4 9 1 1122.12 1336.06 57.91 o -2 9 1 7149.08 6731.45 239.05 o 0 9 1 7477.59 7316.20 225.44 o 2 9 1 22306.13 22201.21 608.34 o 4 9 1 5144.36 5485.01 162.54 o 6 9 1 6639.76 7171.88 209.84 o 8 9 1 2887.36 2986.17 121.25 o -9 10 1 3771.55 3998.61 170.70 o -7 10 1 17482.16 17905.39 469.05 o -5 10 1 4649.82 4618.16 131.32 o -3 10 1 1226.04 1383.24 72.51 o -1 10 1 9558.96 9618.71 320.85 o 1 10 1 5863.91 5200.41 147.68 o 3 10 1 6706.88 6778.17 208.70 o 5 10 1 635.83 557.16 75.00 o 7 10 1 2635.12 2699.86 120.83 o 9 10 1 9755.65 10113.81 323.88 o -10 11 1 108.66 179.50 131.71 o -8 11 1 97.09 294.63 81.95 o -6 11 1 5751.41 5671.98 174.57 o -4 11 1 10763.76 11150.19 357.24 o -2 11 1 2932.28 2959.11 175.42 o 0 11 1 27693.07 26912.91 888.07 o 2 11 1 422.30 430.14 58.68 o 4 11 1 2960.55 2880.79 126.95 o 6 11 1 498.31 603.47 89.22 o 8 11 1 5912.57 6034.35 212.62 o 10 11 1 97.46 -3.15 130.77 o -11 12 1 8441.90 8291.29 381.64 o -9 12 1 6878.06 6697.64 329.65 o -7 12 1 189.53 321.16 104.20 o -5 12 1 7878.50 7874.19 266.21 o -3 12 1 6822.26 6530.69 300.41 o -1 12 1 2489.34 2354.72 251.58 o 1 12 1 399.16 289.64 71.29 o 3 12 1 1340.17 1198.30 87.37 o 5 12 1 2386.81 2365.91 129.16 o 7 12 1 2976.59 2855.37 212.91 o 9 12 1 1081.65 1205.66 143.25 o 11 12 1 891.12 859.62 201.15 o -10 13 1 1.03 -200.73 133.82 o -8 13 1 4191.91 4164.80 227.22 o -6 13 1 1317.69 707.03 242.70 o -4 13 1 633.54 754.91 219.57 o -2 13 1 730.06 415.94 238.85 o 0 13 1 4589.15 4827.56 252.07 o 2 13 1 213.74 165.57 60.06 o 4 13 1 13841.56 14006.85 444.57 o 6 13 1 4733.44 4356.32 190.26 o 8 13 1 2731.82 3158.84 236.45 o 10 13 1 922.49 1025.82 231.83 o -9 14 1 2843.61 2848.55 378.26 o -7 14 1 5076.13 5122.59 377.11 o -5 14 1 8829.87 8016.14 466.19 o -3 14 1 3053.30 3395.04 273.08 o -1 14 1 5794.71 5619.54 446.87 o 1 14 1 8667.29 8606.19 382.26 o 3 14 1 3814.71 3774.01 160.96 o 5 14 1 23.78 198.95 103.48 o 7 14 1 60.08 -24.50 295.02 o 9 14 1 432.28 357.10 268.88 o -6 15 1 4568.06 4194.23 395.03 o -4 15 1 3644.22 3106.51 380.52 o -2 15 1 9072.50 8661.69 503.39 o 0 15 1 122.73 37.86 349.81 o 2 15 1 5998.67 5529.99 422.63 o 4 15 1 250.52 327.07 185.76 o 6 15 1 3457.33 3076.65 373.19 o -5 16 1 6718.59 6493.23 464.27 o -3 16 1 1698.35 1451.98 311.80 o -1 16 1 3579.44 3591.29 358.40 o 1 16 1 546.83 640.33 237.21 o 3 16 1 101.01 -293.73 267.05 o 5 16 1 5711.31 5654.75 435.58 o 0 2 2 3990.49 3381.51 198.22 o 2 2 2 27748.96 27685.10 589.37 o -1 3 2 743.49 817.45 30.09 o 1 3 2 196771.61 185813.17 4363.36 o 3 3 2 69124.02 70303.57 1596.79 o -2 4 2 3942.49 3719.28 98.33 o 0 4 2 34700.20 34721.43 905.06 o 2 4 2 241845.95 248240.92 6419.17 o 4 4 2 3701.87 3855.41 126.65 o -3 5 2 140.79 176.66 30.14 o -1 5 2 6558.83 6728.84 192.05 o 1 5 2 472.40 355.47 32.21 o 3 5 2 800.29 1028.65 51.68 o 5 5 2 29377.83 30868.01 805.64 o -4 6 2 62637.44 62977.52 1682.59 o -2 6 2 303.77 251.29 42.12 o 0 6 2 1792.35 1590.40 75.43 o 2 6 2 26.50 6.47 44.66 o 4 6 2 8887.29 9374.31 254.55 o 6 6 2 23158.80 24219.73 667.94 o -5 7 2 29387.40 28910.92 755.90 o -3 7 2 6892.41 6842.40 189.43 o -1 7 2 13640.10 13340.21 444.81 o 1 7 2 23194.59 23656.58 628.42 o 3 7 2 20533.34 23881.76 725.80 o 5 7 2 136.14 160.40 62.43 o 7 7 2 1562.10 1599.14 80.50 o -6 8 2 21022.67 20982.44 562.21 o -4 8 2 31187.21 30302.05 729.47 o -2 8 2 16535.70 16044.68 540.66 o 0 8 2 58306.82 57034.62 2022.90 o 2 8 2 21652.78 21968.90 624.18 o 4 8 2 5837.99 5633.48 165.03 o 6 8 2 6317.65 7034.52 199.92 o 8 8 2 217.02 355.27 68.18 o -7 9 2 1078.99 1153.70 98.71 o -5 9 2 85.62 33.10 61.43 o -3 9 2 33.31 39.83 68.05 o -1 9 2 12883.76 12492.64 391.97 o 1 9 2 27034.30 27759.44 730.43 o 3 9 2 1094.65 1273.89 70.60 o 5 9 2 1358.30 1625.09 90.84 o 7 9 2 8226.86 8762.43 230.65 o 9 9 2 1523.10 1738.25 103.55 o -8 10 2 2818.40 3014.82 133.80 o -6 10 2 11184.13 10998.23 283.42 o -4 10 2 183.96 123.83 59.42 o -2 10 2 3035.05 3003.61 109.38 o 0 10 2 20840.33 21139.52 704.64 o 2 10 2 123.58 73.26 103.64 o 4 10 2 52518.57 55196.34 1542.27 o 6 10 2 17459.54 18839.76 514.65 o 8 10 2 752.94 728.97 116.10 o 10 10 2 3271.57 3608.52 181.26 o -9 11 2 444.59 560.60 155.13 o -7 11 2 9104.81 8962.15 302.63 o -5 11 2 5456.07 5690.46 207.57 o -3 11 2 56.03 23.50 100.96 o -1 11 2 856.42 850.00 70.90 o 1 11 2 369.15 448.36 78.42 o 3 11 2 7391.82 7252.97 217.00 o 5 11 2 4101.93 4191.98 145.37 o 7 11 2 4169.54 4152.49 163.85 o 9 11 2 4807.15 5114.33 252.45 o 11 11 2 4826.84 5261.91 328.68 o -10 12 2 617.22 655.63 168.29 o -8 12 2 4847.40 5271.55 247.85 o -6 12 2 25031.24 26540.57 931.62 o -4 12 2 32.75 -73.26 98.55 o -2 12 2 23631.86 23044.00 725.10 o 0 12 2 9856.15 9734.83 344.09 o 2 12 2 2423.42 2312.42 119.03 o 4 12 2 64.66 249.15 100.93 o 6 12 2 3337.98 3313.89 143.96 o 8 12 2 2733.03 2589.59 189.10 o 10 12 2 15908.35 17000.70 859.50 o -9 13 2 1982.16 2079.91 201.87 o -7 13 2 3644.20 3942.15 329.10 o -5 13 2 200.51 276.12 69.92 o -3 13 2 7983.54 7652.26 443.74 o -1 13 2 5128.69 5465.68 327.38 o 1 13 2 644.35 543.02 113.25 o 3 13 2 526.56 555.61 77.22 o 5 13 2 759.16 663.75 113.38 o 7 13 2 440.15 642.34 182.72 o 9 13 2 1234.25 1005.76 174.05 o -8 14 2 718.94 718.70 279.45 o -6 14 2 282.70 -83.60 209.37 o -4 14 2 2575.71 2144.42 248.62 o -2 14 2 6871.18 6265.24 590.32 o 0 14 2 6747.61 6735.57 447.17 o 2 14 2 7630.27 7257.22 290.54 o 4 14 2 9140.81 8852.24 304.90 o 6 14 2 52.54 -10.26 162.40 o 8 14 2 298.58 436.12 232.04 o -7 15 2 1049.09 983.59 255.34 o -5 15 2 819.25 586.95 238.61 o -3 15 2 1581.42 1623.98 300.78 o -1 15 2 4605.64 4004.92 411.94 o 1 15 2 1737.76 1749.00 331.82 o 3 15 2 5864.34 6236.08 362.27 o 5 15 2 527.67 282.78 252.70 o 7 15 2 636.12 439.87 258.24 o -4 16 2 248.31 233.39 229.22 o -2 16 2 315.91 58.80 235.31 o 0 16 2 360.43 917.34 320.89 o 2 16 2 2411.97 2560.72 357.32 o 4 16 2 5980.10 6847.26 576.36 o -1 2 3 4471.83 4488.26 142.94 o 1 2 3 1022.30 905.31 58.14 o -2 3 3 86527.96 84073.80 1916.06 o 0 3 3 75090.13 71722.52 2050.53 o 2 3 3 165.57 323.86 28.82 o -3 4 3 60999.02 56896.16 1295.17 o -1 4 3 224.72 219.57 22.60 o 1 4 3 9364.63 9140.39 245.94 o 3 4 3 590.83 723.85 41.64 o -4 5 3 1573.84 1942.66 77.77 o -2 5 3 6464.90 6776.51 239.20 o 0 5 3 4770.55 4891.98 130.36 o 2 5 3 4971.34 5313.70 128.43 o 4 5 3 47995.36 48112.63 1237.64 o -5 6 3 12971.39 13806.77 328.36 o -3 6 3 1322.52 1296.86 59.73 o -1 6 3 8285.56 8285.36 239.99 o 1 6 3 59378.07 57342.66 1435.76 o 3 6 3 51134.86 56660.26 1505.00 o 5 6 3 22582.36 23814.46 613.23 o -6 7 3 6309.57 6555.15 170.09 o -4 7 3 11055.01 11235.09 287.60 o -2 7 3 36899.82 34856.33 1014.78 o 0 7 3 2800.95 2600.03 109.79 o 2 7 3 482.34 435.95 40.80 o 4 7 3 6906.15 7898.27 218.66 o 6 7 3 13.14 -90.93 60.62 o -7 8 3 5355.47 5320.42 157.61 o -5 8 3 16321.62 15780.67 460.37 o -3 8 3 190.06 276.92 69.17 o -1 8 3 100.01 205.26 68.51 o 1 8 3 820.14 788.71 44.15 o 3 8 3 215.73 281.91 57.12 o 5 8 3 30086.62 32094.78 820.91 o 7 8 3 19298.39 20213.41 533.49 o -8 9 3 81.58 137.56 72.31 o -6 9 3 83.95 65.70 47.07 o -4 9 3 9139.18 9238.54 276.13 o -2 9 3 20389.40 19598.62 736.07 o 0 9 3 1185.96 1229.80 78.59 o 2 9 3 33151.74 34094.88 899.57 o 4 9 3 10481.55 10643.08 282.79 o 6 9 3 7629.37 7602.28 232.15 o 8 9 3 1964.86 1988.47 103.42 o -9 10 3 748.77 833.75 86.94 o -7 10 3 7580.25 7751.73 235.04 o -5 10 3 28142.19 27971.63 824.75 o -3 10 3 2465.56 2216.25 133.01 o -1 10 3 17143.36 16680.98 544.10 o 1 10 3 5318.50 4960.12 153.89 o 3 10 3 576.63 466.72 61.44 o 5 10 3 313.97 279.70 74.40 o 7 10 3 740.45 850.89 86.03 o 9 10 3 2425.00 2530.10 133.13 o -10 11 3 8352.81 9354.17 434.44 o -8 11 3 17194.55 18315.83 573.52 o -6 11 3 30.92 -145.75 289.33 o -4 11 3 10373.46 10141.83 365.65 o -2 11 3 467.74 489.51 72.24 o 0 11 3 198.08 199.31 76.64 o 2 11 3 4056.32 4059.22 131.33 o 4 11 3 6421.88 6361.03 191.62 o 6 11 3 5493.92 5771.74 191.90 o 8 11 3 12161.11 13139.28 456.44 o 10 11 3 168.59 197.55 122.93 o -11 12 3 3442.94 3383.48 279.41 o -9 12 3 82.19 162.46 186.82 o -7 12 3 4785.51 4933.36 284.71 o -5 12 3 259.02 424.62 111.09 o -3 12 3 1735.45 1619.22 123.98 o -1 12 3 9019.79 8685.05 287.75 o 1 12 3 5886.94 5534.43 213.99 o 3 12 3 11444.43 10901.03 332.22 o 5 12 3 22051.41 22567.74 613.62 o 7 12 3 0.61 -132.57 91.32 o 9 12 3 2556.31 2325.31 203.89 o 11 12 3 185.32 14.57 142.56 o -10 13 3 135.34 380.03 231.40 o -8 13 3 3009.24 1728.69 326.98 o -6 13 3 4095.88 4067.86 266.38 o -4 13 3 18227.12 18411.23 625.07 o -2 13 3 5325.22 4926.53 234.38 o 0 13 3 5300.13 5214.70 201.95 o 2 13 3 15816.59 16359.93 540.28 o 4 13 3 1328.31 1301.22 101.86 o 6 13 3 1.64 28.70 114.57 o 8 13 3 2342.12 2043.04 179.12 o 10 13 3 421.00 626.95 218.33 o -9 14 3 2021.67 2171.80 216.69 o -7 14 3 2698.16 3164.27 347.25 o -5 14 3 172.63 264.46 229.48 o -3 14 3 4369.76 3796.99 340.04 o -1 14 3 1361.33 1134.68 77.52 o 1 14 3 486.29 171.34 114.06 o 3 14 3 1203.47 980.30 80.35 o 5 14 3 2325.42 2188.99 170.52 o 7 14 3 1595.55 1778.18 340.04 o 9 14 3 8479.38 8000.63 669.33 o -6 15 3 598.85 606.02 236.34 o -4 15 3 680.33 1128.34 252.82 o -2 15 3 275.81 280.29 231.84 o 0 15 3 3978.28 3519.03 314.27 o 2 15 3 5710.69 5609.00 353.96 o 4 15 3 820.21 1174.68 335.10 o 6 15 3 1884.17 2487.84 342.82 o -5 16 3 478.22 405.43 241.62 o -3 16 3 2322.71 2435.66 297.91 o -1 16 3 2477.42 2015.38 303.95 o 1 16 3 504.58 360.61 358.62 o 3 16 3 1982.03 2186.21 380.47 o 5 16 3 157.75 31.11 263.74 o 0 0 4 6059.91 5693.60 402.54 o 1 1 4 46197.28 41930.55 1245.22 o 0 2 4 2766.11 2655.44 101.17 o 2 2 4 29444.35 29675.82 649.86 o -1 3 4 5783.89 5708.33 136.01 o 1 3 4 27604.14 27761.73 637.64 o 3 3 4 58461.86 58670.13 1348.06 o -2 4 4 17143.58 17201.68 400.76 o 0 4 4 22753.30 21754.74 492.49 o 2 4 4 19.52 -14.18 40.06 o 4 4 4 6255.85 6613.02 158.50 o -3 5 4 57398.80 55014.34 1538.16 o -1 5 4 221901.03 200638.61 6058.30 o 1 5 4 10699.75 10572.42 257.49 o 3 5 4 7945.00 7423.05 182.80 o 5 5 4 44449.41 48083.13 1311.11 o -4 6 4 839.79 733.27 64.85 o -2 6 4 7712.74 7083.54 178.93 o 0 6 4 45.66 56.41 40.07 o 2 6 4 5025.97 4903.77 132.86 o 4 6 4 21510.96 23076.80 600.84 o 6 6 4 208.61 365.82 56.84 o -5 7 4 6561.42 6398.08 187.67 o -3 7 4 2522.74 2385.50 81.52 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