# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_daranew _shelx_title ' hejtmanite M49294 ROM in C -1 from Dara i Pioz' _shelx_refln_list_code 4 _shelx_F_calc_maximum 868.52 _exptl_crystal_F_000 1897.36 _reflns_d_resolution_high 0.7085 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.6949 _cell_length_b 13.7882 _cell_length_c 11.7580 _cell_angle_alpha 90.219 _cell_angle_beta 112.216 _cell_angle_gamma 90.006 _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 41.54 84.38 3.48 o 4 0 0 32371.41 35942.53 573.14 o 6 0 0 45057.89 48106.88 522.36 o 8 0 0 118514.98 121384.41 1599.36 o 10 0 0 14132.05 13796.24 179.30 o 12 0 0 849.09 857.67 98.93 o -13 1 0 243.61 205.13 26.95 o -11 1 0 1195.61 1252.15 58.81 o -9 1 0 139.05 162.93 11.87 o -7 1 0 4207.72 4127.81 102.49 o -5 1 0 3933.85 3597.80 80.89 o -3 1 0 7176.85 5897.09 72.07 o -1 1 0 434.96 257.66 13.91 o 1 1 0 77.29 9.40 3.42 o 3 1 0 1261.63 565.64 54.57 o 5 1 0 668.97 447.61 36.83 o 7 1 0 897.77 818.46 112.28 o 9 1 0 258.21 258.03 14.86 o 11 1 0 1571.18 1654.68 44.83 o 13 1 0 193.72 195.94 27.51 o -12 2 0 9074.81 8838.18 150.81 o -10 2 0 8945.92 8675.65 138.12 o -8 2 0 70558.07 76051.75 871.58 o -6 2 0 88000.22 93454.38 1447.84 o -4 2 0 1166.89 1392.61 18.27 o -2 2 0 67243.66 68266.43 835.74 o 0 2 0 226.26 174.13 8.79 o 2 2 0 63293.34 65262.59 1989.54 o 4 2 0 2467.86 2648.52 34.80 o 6 2 0 88476.63 92800.70 998.27 o 8 2 0 77677.97 83041.88 1854.62 o 10 2 0 8275.65 8215.66 148.00 o 12 2 0 8758.87 8671.46 189.87 o -13 3 0 91.07 112.11 18.66 o -11 3 0 4996.32 4591.90 110.66 o -9 3 0 586.00 585.25 20.32 o -7 3 0 232.31 218.51 8.50 o -5 3 0 1667.70 1432.84 22.41 o -3 3 0 957.45 591.96 42.89 o -1 3 0 1363.57 571.74 22.79 o 1 3 0 4280.96 2776.44 40.26 o 3 3 0 3895.01 3183.03 182.67 o 5 3 0 1269.55 1000.69 63.19 o 7 3 0 856.34 766.17 18.90 o 9 3 0 125.65 149.56 12.50 o 11 3 0 1039.14 1112.42 43.33 o 13 3 0 27.74 14.79 24.82 o -12 4 0 28250.04 28768.67 456.49 o -10 4 0 5534.58 5766.18 101.81 o -8 4 0 28609.89 29007.36 321.35 o -6 4 0 71584.12 74585.12 844.43 o -4 4 0 110621.23 114488.55 1245.03 o 0 4 0 98348.02 102727.55 1059.85 o 2 4 0 18665.21 26012.33 311.15 o 4 4 0 111344.92 117644.73 2248.18 o 6 4 0 78952.97 81988.84 1099.03 o 8 4 0 25701.05 26920.10 364.26 o 10 4 0 5356.23 5668.70 111.83 o 12 4 0 25391.81 26264.70 514.72 o -13 5 0 1625.32 1537.73 50.19 o -11 5 0 3111.64 3028.81 64.74 o -9 5 0 3307.00 3228.34 45.68 o -7 5 0 2124.59 2144.10 33.51 o -5 5 0 3904.35 3571.27 55.46 o -3 5 0 26780.61 22901.45 419.94 o -1 5 0 1032.54 731.10 15.07 o 1 5 0 179.46 94.21 7.43 o 3 5 0 6961.19 4750.06 85.22 o 5 5 0 795.00 501.47 15.41 o 7 5 0 2522.63 2256.19 139.49 o 9 5 0 1586.09 1533.54 44.73 o 11 5 0 859.20 812.27 32.98 o 13 5 0 4729.93 4337.61 139.64 o -12 6 0 4666.85 4777.14 93.81 o -10 6 0 19815.60 19091.63 247.48 o -8 6 0 56406.76 59974.34 937.01 o -6 6 0 34291.02 35519.79 411.88 o -4 6 0 8474.13 10261.43 274.81 o -2 6 0 66706.67 66036.06 842.96 o 0 6 0 588.16 575.69 11.53 o 2 6 0 61415.21 63181.50 735.98 o 4 6 0 5299.57 6710.98 90.54 o 6 6 0 31604.43 32617.56 639.86 o 8 6 0 66209.35 70186.30 2186.17 o 10 6 0 17308.38 17879.32 359.46 o 12 6 0 6857.41 6955.22 160.52 o -13 7 0 510.03 399.40 25.08 o -11 7 0 2520.76 2270.15 111.25 o -9 7 0 606.58 509.91 18.81 o -7 7 0 191.24 277.53 10.68 o -5 7 0 1193.15 1134.90 96.85 o -3 7 0 1367.33 928.08 61.02 o -1 7 0 4729.61 4126.38 58.08 o 1 7 0 6155.11 5445.36 138.49 o 3 7 0 7870.16 7328.62 91.82 o 5 7 0 6896.30 6326.66 204.27 o 7 7 0 86.42 130.74 16.84 o 9 7 0 120.02 122.78 16.65 o 11 7 0 753.87 750.92 62.22 o 13 7 0 962.30 872.09 44.72 o -12 8 0 359.11 365.34 66.72 o -10 8 0 6163.59 5851.64 147.96 o -8 8 0 93379.12 95403.80 1164.01 o -6 8 0 17918.75 18576.75 238.66 o -4 8 0 18265.19 19991.09 638.10 o -2 8 0 599.68 848.70 20.46 o 0 8 0 754333.13 576695.56 24217.70 o 2 8 0 198.32 264.28 9.48 o 4 8 0 20607.30 22462.26 307.58 o 6 8 0 23832.98 24803.37 546.98 o 8 8 0 83985.80 86396.63 1845.22 o 10 8 0 7761.88 7320.36 207.51 o 12 8 0 160.16 152.44 27.11 o -11 9 0 6763.81 6748.04 212.50 o -9 9 0 355.92 266.72 15.31 o -7 9 0 7585.59 7354.89 135.20 o -5 9 0 1951.79 1663.48 37.50 o -3 9 0 14488.83 14105.00 379.74 o -1 9 0 22785.90 21170.05 448.42 o 1 9 0 7192.14 6400.67 212.80 o 3 9 0 2680.25 2093.38 125.83 o 5 9 0 625.06 599.53 53.25 o 7 9 0 4273.84 3872.16 118.45 o 9 9 0 2074.34 2093.84 55.80 o 11 9 0 8790.98 8783.39 312.73 o -12 10 0 10862.91 10903.79 425.59 o -10 10 0 6255.23 6583.18 130.21 o -8 10 0 11573.80 11913.46 170.49 o -6 10 0 42544.40 43349.66 638.77 o -4 10 0 3659.17 4181.26 80.76 o -2 10 0 37737.75 38149.32 512.10 o 0 10 0 205.38 204.88 10.83 o 2 10 0 31581.73 32485.15 387.00 o 4 10 0 8906.68 9089.05 145.56 o 6 10 0 42045.60 43501.30 645.06 o 8 10 0 15299.10 14982.92 738.32 o 10 10 0 3831.24 4291.44 95.51 o -11 11 0 2737.80 2686.39 51.48 o -9 11 0 6380.38 6256.66 92.93 o -7 11 0 7545.69 7398.36 150.78 o -5 11 0 1057.39 1026.30 70.28 o -3 11 0 307.50 280.78 41.32 o -1 11 0 6856.50 6424.79 90.80 o 1 11 0 10138.85 9721.29 125.35 o 3 11 0 533.06 748.82 23.56 o 5 11 0 5375.53 5326.10 100.05 o 7 11 0 2132.46 2024.89 53.84 o 9 11 0 1074.59 1087.49 64.25 o 11 11 0 469.46 437.04 35.30 o -10 12 0 2051.15 1864.23 41.01 o -8 12 0 9035.72 8906.59 272.76 o -6 12 0 33074.61 33204.39 550.20 o -4 12 0 35439.25 35447.06 521.99 o -2 12 0 4619.97 5088.78 104.31 o 0 12 0 24551.39 23099.35 297.73 o 2 12 0 1574.68 1953.33 110.45 o 4 12 0 32096.91 32905.48 593.13 o 6 12 0 43306.79 43589.18 1198.60 o 8 12 0 7122.15 7205.82 141.67 o 10 12 0 1393.66 1368.38 48.31 o -9 13 0 2502.62 2434.65 49.77 o -7 13 0 798.98 798.76 29.17 o -5 13 0 1118.43 1254.77 42.24 o -3 13 0 8192.24 8564.51 119.48 o -1 13 0 6454.72 6691.10 103.40 o 1 13 0 1380.58 1440.51 41.04 o 3 13 0 3499.85 3556.55 138.76 o 5 13 0 281.11 209.14 29.00 o 7 13 0 150.13 122.39 21.75 o 9 13 0 2201.04 2323.48 73.35 o -8 14 0 21405.01 20940.47 309.48 o -6 14 0 3761.36 3612.82 87.80 o -4 14 0 363.18 673.72 25.62 o -2 14 0 31205.83 32738.32 441.90 o 0 14 0 620.60 865.37 25.63 o 2 14 0 32859.80 36102.73 501.12 o 4 14 0 893.01 1405.25 63.75 o 6 14 0 2611.37 2326.13 76.24 o 8 14 0 27402.23 25904.88 503.08 o -7 15 0 1084.84 1079.43 36.18 o -5 15 0 1089.38 1151.94 43.59 o -3 15 0 2622.62 2526.19 75.57 o -1 15 0 707.20 854.60 32.38 o 1 15 0 130.01 151.30 17.96 o 3 15 0 7061.51 7436.22 158.72 o 5 15 0 5434.35 5412.02 114.73 o 7 15 0 2024.12 1969.77 65.32 o -6 16 0 2928.60 2951.68 79.03 o -4 16 0 156.97 127.73 32.00 o -2 16 0 1462.06 2027.61 42.15 o 0 16 0 101015.30 101418.09 1743.23 o 4 16 0 783.15 778.90 62.96 o 6 16 0 5283.27 5530.36 119.86 o -5 17 0 99.15 144.99 35.77 o -3 17 0 11275.82 11347.62 193.36 o -1 17 0 4212.74 4436.67 94.34 o 1 17 0 1712.33 1775.98 65.13 o 3 17 0 2755.44 2601.47 105.93 o 5 17 0 20.33 65.56 20.03 o -4 18 0 2697.28 3082.99 119.89 o -2 18 0 10520.89 11531.56 196.88 o 0 18 0 33.38 108.67 23.94 o 2 18 0 8386.18 9336.26 176.50 o 4 18 0 6631.86 7210.21 189.94 o -3 19 0 753.09 846.20 41.53 o -1 19 0 825.31 907.90 30.47 o 1 19 0 152.43 158.77 26.14 o -3 -19 1 231.64 243.48 28.70 o -1 -19 1 313.17 223.93 55.08 o 1 -19 1 710.35 682.66 33.59 o -4 -18 1 8830.59 9690.18 206.40 o -2 -18 1 3800.81 5159.65 123.04 o 0 -18 1 15614.41 18881.41 321.81 o 2 -18 1 19490.35 18144.14 296.74 o 4 -18 1 68.06 95.92 20.15 o -7 -17 1 417.35 429.48 59.17 o -5 -17 1 1003.41 1012.43 41.42 o -3 -17 1 11023.12 11008.54 227.02 o -1 -17 1 4734.30 5035.16 104.39 o 1 -17 1 189.58 234.87 23.57 o 3 -17 1 114.68 121.28 22.26 o 5 -17 1 198.21 264.71 25.30 o -8 -16 1 147.05 258.34 31.71 o -6 -16 1 1127.93 993.01 40.46 o -4 -16 1 39893.07 35716.71 611.60 o -2 -16 1 1104.37 1485.44 72.22 o 0 -16 1 1571.77 1762.68 45.43 o 2 -16 1 675.18 475.84 19.77 o 4 -16 1 83326.98 85200.41 1493.92 o 6 -16 1 4598.39 5032.91 84.36 o -9 -15 1 640.04 588.55 40.67 o -7 -15 1 702.67 639.63 74.48 o -5 -15 1 1214.65 1154.59 46.18 o -3 -15 1 679.37 696.93 47.41 o -1 -15 1 382.73 237.63 45.08 o 1 -15 1 443.30 501.47 23.87 o 3 -15 1 9186.47 9241.60 163.69 o 5 -15 1 3107.75 2809.58 66.22 o 7 -15 1 985.30 922.62 57.90 o -10 -14 1 3953.54 3804.42 228.08 o -8 -14 1 4503.30 4108.08 105.80 o -6 -14 1 6774.77 6515.14 145.61 o -4 -14 1 149.37 197.92 22.18 o -2 -14 1 62965.57 69210.61 946.24 o 0 -14 1 4548.93 4528.10 75.14 o 2 -14 1 3733.52 3657.00 70.29 o 4 -14 1 23287.59 23020.07 387.37 o 6 -14 1 28677.63 29029.08 418.02 o 8 -14 1 2371.14 2620.11 57.25 o -9 -13 1 2252.27 2267.19 62.36 o -7 -13 1 1015.54 967.35 39.03 o -5 -13 1 5216.28 5229.78 104.95 o -3 -13 1 10475.89 10720.45 161.06 o -1 -13 1 5801.23 6200.29 81.05 o 1 -13 1 394.16 404.86 24.73 o 3 -13 1 2101.64 2171.34 47.55 o 5 -13 1 431.94 322.45 22.85 o 7 -13 1 388.97 359.84 20.63 o 9 -13 1 7471.67 7455.61 110.33 o -10 -12 1 39779.55 38516.46 727.64 o -8 -12 1 23335.00 23891.21 410.34 o -6 -12 1 4759.90 5279.51 106.42 o -4 -12 1 23988.53 23600.59 358.26 o -2 -12 1 22050.56 22636.65 278.68 o 0 -12 1 35719.99 35301.18 451.50 o 2 -12 1 29078.07 28936.25 428.18 o 4 -12 1 22825.94 23393.13 352.88 o 6 -12 1 3324.31 3341.48 63.59 o 8 -12 1 2901.90 2465.12 89.65 o 10 -12 1 56421.91 55940.32 746.37 o -11 -11 1 974.90 957.09 40.01 o -9 -11 1 6211.14 5940.26 121.23 o -7 -11 1 4254.47 4164.51 88.73 o -5 -11 1 805.81 748.85 52.79 o -3 -11 1 217.60 291.21 19.06 o -1 -11 1 8704.92 8516.68 118.67 o 1 -11 1 11119.42 10786.78 137.01 o 3 -11 1 633.81 736.82 28.69 o 5 -11 1 6195.92 5992.71 112.48 o 7 -11 1 1178.86 1210.00 82.53 o 9 -11 1 335.55 259.85 17.60 o 11 -11 1 453.08 423.08 24.21 o -12 -10 1 15021.38 14999.54 273.84 o -10 -10 1 6996.05 6927.31 215.44 o -8 -10 1 2519.69 2636.23 64.43 o -6 -10 1 60665.07 62585.97 922.98 o -4 -10 1 11366.53 11671.47 167.21 o -2 -10 1 8866.17 9017.60 107.85 o 0 -10 1 11873.17 13796.56 148.65 o 2 -10 1 107867.00 112350.65 1312.84 o 4 -10 1 5098.40 5389.33 92.24 o 6 -10 1 13215.07 13639.80 223.67 o 8 -10 1 18152.62 18629.57 240.99 o 10 -10 1 2051.76 2085.72 45.26 o -11 -9 1 3576.26 3521.55 139.23 o -9 -9 1 286.57 285.90 22.97 o -7 -9 1 6912.61 6333.48 121.75 o -5 -9 1 612.11 562.09 52.12 o -3 -9 1 13156.14 12498.02 209.56 o -1 -9 1 21886.83 20742.56 353.29 o 1 -9 1 1226.94 975.68 55.64 o 3 -9 1 976.10 892.43 17.57 o 5 -9 1 1246.08 1082.20 43.47 o 7 -9 1 3731.55 3566.98 56.25 o 9 -9 1 3626.72 3461.75 76.30 o 11 -9 1 5810.95 5530.95 201.45 o -12 -8 1 43699.46 43998.27 737.81 o -10 -8 1 11408.17 10816.51 361.52 o -8 -8 1 1017.28 1123.63 36.51 o -6 -8 1 5442.63 6095.83 93.82 o -4 -8 1 301980.44 313207.06 3912.59 o -2 -8 1 1110.14 1180.81 19.84 o 0 -8 1 4520.73 5752.09 67.54 o 2 -8 1 10459.77 10801.47 127.50 o 4 -8 1 196488.00 205951.00 4105.16 o 6 -8 1 17556.51 18403.28 262.18 o 8 -8 1 1185.85 1266.37 32.77 o 10 -8 1 14028.72 14209.59 201.99 o 12 -8 1 7525.70 7676.68 166.89 o -13 -7 1 450.58 399.35 35.83 o -11 -7 1 2145.71 1984.56 55.06 o -9 -7 1 503.26 438.80 24.56 o -7 -7 1 477.44 519.67 20.80 o -5 -7 1 2675.31 1624.96 49.08 o -3 -7 1 1770.15 1377.49 53.85 o -1 -7 1 5660.60 4498.60 77.71 o 1 -7 1 1488.57 1183.21 43.59 o 3 -7 1 2365.58 2067.81 49.76 o 5 -7 1 4249.72 3760.27 93.20 o 7 -7 1 477.24 449.41 15.36 o 9 -7 1 622.72 600.32 23.02 o 11 -7 1 1552.61 1438.26 75.39 o -12 -6 1 37138.69 37330.70 627.08 o -10 -6 1 21656.47 22126.93 378.19 o -8 -6 1 15787.59 16069.65 248.91 o -6 -6 1 47038.57 48843.90 618.25 o -4 -6 1 8313.95 10612.66 151.70 o -2 -6 1 61171.59 61827.82 2560.32 o 0 -6 1 728.74 727.72 39.59 o 2 -6 1 79447.88 85227.80 862.03 o 4 -6 1 63463.80 68677.08 1408.75 o 6 -6 1 49504.81 50779.33 532.25 o 8 -6 1 8620.17 8925.59 110.88 o 10 -6 1 58.87 172.02 13.61 o 12 -6 1 10727.66 10245.22 178.62 o -13 -5 1 967.17 932.38 44.44 o -11 -5 1 509.02 508.74 27.17 o -9 -5 1 4672.97 4579.21 92.85 o -7 -5 1 2662.65 2573.36 41.81 o -5 -5 1 11765.90 10431.88 149.79 o -3 -5 1 35512.10 29486.48 754.78 o -1 -5 1 828.82 624.69 14.81 o 1 -5 1 637.31 444.97 10.66 o 3 -5 1 6774.37 5800.25 249.30 o 5 -5 1 1531.89 1311.69 19.22 o 7 -5 1 183.78 153.62 8.13 o 9 -5 1 6235.17 6077.70 89.89 o 11 -5 1 2153.10 1983.15 49.39 o 13 -5 1 5863.81 5490.74 121.23 o -12 -4 1 9331.77 10080.01 216.04 o -10 -4 1 47462.41 48321.50 1075.15 o -8 -4 1 82846.24 87341.32 1089.78 o -6 -4 1 1357.17 1332.76 24.62 o -4 -4 1 181298.58 197235.69 5637.95 o -2 -4 1 33519.43 32221.72 380.54 o 0 -4 1 165620.13 177710.14 2207.33 o 2 -4 1 140246.70 141942.81 1686.23 o 4 -4 1 26891.04 24899.34 335.66 o 6 -4 1 20765.75 22340.09 237.03 o 8 -4 1 13730.27 14134.90 170.53 o 10 -4 1 176913.52 179187.84 2475.94 o 12 -4 1 9012.92 8821.07 156.98 o -13 -3 1 164.31 195.42 25.87 o -11 -3 1 2340.39 2217.51 64.62 o -9 -3 1 395.80 397.72 18.23 o -7 -3 1 49.34 64.82 7.53 o -5 -3 1 1275.71 966.54 63.87 o -3 -3 1 1085.65 670.84 43.09 o -1 -3 1 4591.53 2845.69 82.71 o 1 -3 1 2343.42 1587.39 31.16 o 3 -3 1 652.10 504.66 9.66 o 5 -3 1 1914.65 1722.32 24.02 o 7 -3 1 2848.52 2548.30 37.32 o 9 -3 1 52.77 80.56 10.57 o 11 -3 1 559.99 610.21 26.26 o 13 -3 1 203.00 187.76 21.78 o -14 -2 1 507.52 543.44 60.69 o -12 -2 1 32868.20 32940.89 538.94 o -10 -2 1 17346.49 18383.82 275.99 o -8 -2 1 5439.69 5687.77 74.85 o -6 -2 1 100230.98 105050.09 1410.52 o -4 -2 1 801.84 868.82 56.70 o -2 -2 1 17166.44 14568.49 176.55 o 0 -2 1 5293.49 6983.22 96.99 o 2 -2 1 218853.34 194112.89 5672.92 o 4 -2 1 55719.77 60121.61 603.66 o 6 -2 1 40882.89 40483.67 476.17 o 8 -2 1 41228.96 42879.12 496.32 o 10 -2 1 20.64 42.00 41.21 o 12 -2 1 11590.55 11304.48 209.05 o -13 -1 1 509.07 524.03 33.39 o -11 -1 1 697.62 736.83 25.71 o -9 -1 1 1043.63 1195.53 52.61 o -7 -1 1 2193.57 2050.57 120.68 o -5 -1 1 6918.31 6447.35 203.10 o -3 -1 1 7528.55 5807.27 114.01 o -1 -1 1 145.34 56.36 3.45 o 1 -1 1 45.22 34.36 5.08 o 3 -1 1 1306.73 1114.30 40.50 o 5 -1 1 1045.97 908.50 48.53 o 7 -1 1 1083.56 1064.61 22.41 o 9 -1 1 107.33 107.30 10.72 o 11 -1 1 508.54 497.66 27.19 o 13 -1 1 1557.09 1539.94 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