# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' k99114 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 212.88 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7694 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0733 _cell_length_b 11.8032 _cell_length_c 20.2609 _cell_angle_alpha 74.438 _cell_angle_beta 89.552 _cell_angle_gamma 70.731 _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 4600.20 4247.98 90.46 o 3 0 0 5697.06 5522.45 139.10 o 4 0 0 8494.94 8456.27 215.67 o 5 0 0 6037.39 6015.32 211.98 o 6 0 0 1912.01 1923.29 72.90 o 7 0 0 1685.51 1635.01 90.26 o 8 0 0 746.98 624.74 52.06 o 9 0 0 1665.85 1662.69 90.25 o 10 0 0 507.36 468.53 72.88 o 11 0 0 673.73 506.72 100.65 o -10 1 0 252.76 138.82 72.88 o -9 1 0 498.41 416.48 65.94 o -8 1 0 444.93 364.42 41.65 o -7 1 0 7.21 10.41 34.70 o -6 1 0 524.45 562.26 24.30 o -5 1 0 2063.81 2131.75 48.61 o -4 1 0 3890.24 3904.60 93.79 o -3 1 0 5976.05 5786.02 128.66 o -2 1 0 3893.57 3681.68 90.39 o 2 1 0 22637.31 22481.81 457.02 o 3 1 0 8.51 -3.47 3.47 o 4 1 0 10020.59 10517.92 250.59 o 5 1 0 2116.84 2027.71 65.97 o 6 1 0 2468.03 2499.89 90.27 o 7 1 0 2129.49 2138.53 97.21 o 8 1 0 2209.92 2259.97 118.03 o 9 1 0 4040.17 3909.78 180.56 o 10 1 0 1530.77 1405.78 93.72 o 11 1 0 504.44 388.71 90.24 o -10 2 0 8.39 27.76 97.17 o -9 2 0 191.09 232.52 107.59 o -8 2 0 273.09 263.76 72.88 o -7 2 0 1.60 -6.94 13.88 o -6 2 0 783.76 784.42 24.30 o -5 2 0 324.87 336.65 17.35 o -4 2 0 3669.56 3664.39 97.25 o -3 2 0 313.75 305.42 10.41 o -2 2 0 827.60 840.10 20.83 o -1 2 0 484.94 485.98 13.89 o 2 2 0 1165.42 1201.49 24.31 o 3 2 0 6793.14 6854.33 142.65 o 4 2 0 1277.56 1374.79 34.72 o 5 2 0 62.20 72.88 13.88 o 6 2 0 370.21 388.71 20.82 o 7 2 0 193.11 170.06 20.82 o 8 2 0 201.22 201.29 20.82 o 9 2 0 31.18 31.23 45.12 o 10 2 0 166.12 107.58 76.35 o 11 2 0 632.37 506.72 97.18 o -10 3 0 189.56 145.76 149.23 o -9 3 0 5.72 10.41 79.82 o -8 3 0 520.23 475.48 38.18 o -7 3 0 358.72 347.06 24.29 o -6 3 0 239.79 246.41 20.82 o -5 3 0 18.22 24.29 13.88 o -4 3 0 12.67 0.00 10.41 o -3 3 0 1385.44 1499.73 38.19 o -2 3 0 479.61 482.46 13.88 o -1 3 0 408.91 409.57 13.88 o 0 3 0 5344.40 5277.42 163.51 o 1 3 0 458.30 430.43 13.88 o 2 3 0 5520.73 5544.92 107.84 o 3 3 0 761.03 798.41 17.36 o 4 3 0 13.33 17.35 10.41 o 5 3 0 192.40 197.82 10.41 o 6 3 0 610.61 610.87 17.35 o 7 3 0 294.62 284.59 24.29 o 8 3 0 1319.80 1350.26 52.07 o 9 3 0 100.01 121.47 27.76 o 10 3 0 117.53 86.76 72.88 o 11 3 0 69.90 38.17 111.05 o -9 4 0 628.88 593.48 41.65 o -8 4 0 185.36 187.41 27.76 o -7 4 0 712.41 721.91 38.18 o -6 4 0 2247.57 2367.61 62.49 o -5 4 0 826.59 822.60 31.24 o -4 4 0 2425.82 2461.65 65.97 o -3 4 0 128.79 59.00 13.88 o -2 4 0 3184.68 2990.46 76.41 o -1 4 0 10443.18 10600.51 254.13 o 0 4 0 4179.73 4094.00 93.84 o 1 4 0 16.05 27.76 10.41 o 2 4 0 16071.57 16011.32 359.45 o 3 4 0 75.23 48.59 10.41 o 4 4 0 398.05 465.08 13.88 o 5 4 0 1151.62 1180.24 27.77 o 6 4 0 360.49 364.42 13.88 o 7 4 0 0.53 6.94 10.41 o 8 4 0 32.57 24.29 27.76 o 9 4 0 1.92 13.88 27.76 o 10 4 0 185.53 128.41 34.70 o 11 4 0 158.01 65.94 118.00 o -9 5 0 181.96 239.46 114.53 o -8 5 0 751.70 701.08 48.59 o -7 5 0 2091.36 2131.40 86.78 o -6 5 0 1924.55 2093.22 76.37 o -5 5 0 2397.91 2593.36 69.43 o -4 5 0 4388.35 4521.89 107.66 o -3 5 0 7473.58 7493.07 170.30 o -2 5 0 8751.60 8536.28 222.53 o -1 5 0 2817.10 2566.43 62.51 o 0 5 0 5206.35 4987.19 139.02 o 1 5 0 2878.14 2577.20 69.47 o 2 5 0 15679.13 15621.20 355.58 o 3 5 0 3134.91 2997.49 69.47 o 4 5 0 3924.05 3831.48 79.89 o 5 5 0 2179.08 2218.62 45.14 o 6 5 0 3904.62 3952.22 83.35 o 7 5 0 4807.94 5008.35 131.98 o 8 5 0 2056.96 2065.53 62.49 o 9 5 0 547.51 548.37 41.65 o 10 5 0 225.08 190.88 38.18 o 11 5 0 683.44 645.55 93.71 o -8 6 0 235.90 246.41 59.00 o -7 6 0 152.91 114.53 34.70 o -6 6 0 296.59 277.64 27.76 o -5 6 0 322.01 326.23 24.29 o -4 6 0 1215.13 1239.17 38.18 o -3 6 0 1101.96 1124.63 34.71 o -2 6 0 2074.59 2003.23 59.02 o -1 6 0 2423.66 2465.26 69.44 o 0 6 0 679.41 583.12 24.30 o 1 6 0 1635.07 1458.15 45.13 o 2 6 0 7968.06 7427.24 184.29 o 3 6 0 2731.67 2371.81 69.45 o 4 6 0 892.36 798.35 24.30 o 5 6 0 1370.97 1326.06 34.71 o 6 6 0 3555.91 3833.77 79.87 o 7 6 0 2296.92 2437.13 62.49 o 8 6 0 486.70 517.13 24.29 o 9 6 0 1204.71 1173.19 41.65 o 10 6 0 2201.30 2155.71 118.03 o 11 6 0 920.44 819.10 65.94 o -7 7 0 387.46 388.70 48.59 o -6 7 0 208.82 215.17 41.65 o -5 7 0 91.05 97.17 24.29 o -4 7 0 428.66 454.65 24.29 o -3 7 0 127.74 149.23 17.35 o -2 7 0 211.99 236.00 20.82 o -1 7 0 429.27 423.42 24.29 o 0 7 0 245.80 246.41 24.29 o 1 7 0 74.12 52.06 20.82 o 2 7 0 540.02 555.33 27.77 o 3 7 0 1906.06 1829.63 62.49 o 4 7 0 258.00 284.59 24.29 o 5 7 0 378.29 409.54 20.82 o 6 7 0 423.70 437.30 20.82 o 7 7 0 68.02 52.06 20.82 o 8 7 0 254.62 246.41 24.29 o 9 7 0 285.86 319.29 27.76 o 10 7 0 1.22 17.35 17.35 o 11 7 0 423.58 395.65 65.94 o -7 8 0 271.82 274.17 59.00 o -6 8 0 4.55 -13.88 48.59 o -5 8 0 61.55 48.59 24.29 o -4 8 0 98.79 72.88 24.29 o -3 8 0 45.52 27.76 20.82 o -2 8 0 15.49 10.41 27.76 o -1 8 0 21.71 20.82 17.35 o 0 8 0 217.99 246.41 24.29 o 1 8 0 170.67 166.58 17.35 o 2 8 0 10.43 -3.47 24.29 o 3 8 0 74.76 59.00 20.82 o 4 8 0 622.12 590.04 31.24 o 5 8 0 137.79 121.47 24.29 o 6 8 0 73.34 48.59 20.82 o 7 8 0 713.19 673.33 31.24 o 8 8 0 6.06 17.35 20.82 o 9 8 0 0.12 31.23 31.23 o 10 8 0 36.13 10.41 31.23 o 11 8 0 44.58 -27.76 142.29 o -6 9 0 1251.27 1124.57 90.24 o -5 9 0 1820.68 1870.96 86.78 o -4 9 0 1441.27 1371.06 62.48 o -3 9 0 1247.91 1277.32 45.12 o -2 9 0 2368.61 2287.77 83.32 o -1 9 0 486.68 454.66 31.24 o 0 9 0 9.60 6.94 17.35 o 1 9 0 1714.23 1694.04 52.07 o 2 9 0 1218.81 1190.59 55.54 o 3 9 0 55.85 41.65 31.23 o 4 9 0 1104.71 1121.14 48.59 o 5 9 0 614.52 600.44 31.24 o 6 9 0 1189.27 1197.50 52.07 o 7 9 0 687.58 652.50 38.18 o 8 9 0 275.34 263.76 41.65 o 9 9 0 388.16 381.76 34.71 o 10 9 0 5.91 0.00 38.17 o -5 10 0 1131.17 1013.49 65.95 o -4 10 0 3035.83 3173.10 121.51 o -3 10 0 1440.14 1440.48 59.01 o -2 10 0 2277.75 2468.20 90.26 o -1 10 0 2759.19 2836.41 83.32 o 0 10 0 4339.39 4622.00 135.43 o 1 10 0 6180.92 6467.85 257.05 o 2 10 0 1417.94 1447.47 52.07 o 3 10 0 4483.25 4681.30 177.11 o 4 10 0 4698.09 4820.33 156.28 o 5 10 0 6577.61 6996.13 229.27 o 6 10 0 2462.52 2607.18 93.73 o 7 10 0 1455.61 1509.92 59.01 o 8 10 0 1239.55 1180.13 52.06 o 9 10 0 418.65 392.18 41.65 o 10 10 0 763.58 711.50 62.47 o -4 11 0 135.80 48.59 65.94 o -3 11 0 87.35 90.23 27.76 o -2 11 0 828.69 798.28 45.12 o -1 11 0 295.68 319.29 34.71 o 0 11 0 931.22 930.18 41.65 o 1 11 0 876.89 902.41 48.59 o 2 11 0 1183.55 1100.30 59.01 o 3 11 0 2510.93 2614.14 104.15 o 4 11 0 2280.46 2301.61 83.32 o 5 11 0 5040.68 5049.45 177.11 o 6 11 0 889.79 850.35 48.59 o 7 11 0 2152.21 2311.93 72.90 o 8 11 0 1237.20 1301.60 76.36 o 9 11 0 1814.51 1801.53 86.78 o 10 11 0 959.80 888.52 76.36 o -3 12 0 65.97 135.35 62.47 o -2 12 0 11.87 -20.82 41.64 o -1 12 0 247.50 239.47 38.18 o 0 12 0 403.08 388.71 48.59 o 1 12 0 653.31 579.61 52.06 o 2 12 0 375.68 458.12 52.06 o 3 12 0 2.68 48.59 45.12 o 4 12 0 169.18 194.35 52.06 o 5 12 0 180.57 170.05 38.18 o 6 12 0 4.76 20.82 38.17 o 7 12 0 522.36 430.36 48.59 o 8 12 0 325.50 308.88 55.53 o 9 12 0 196.78 187.41 65.94 o -1 13 0 442.51 395.65 72.88 o 0 13 0 215.77 170.05 69.41 o 1 13 0 33.06 -31.23 83.29 o 2 13 0 4.54 -6.94 62.47 o 3 13 0 4.94 -34.70 65.94 o 4 13 0 5.49 6.94 55.53 o 5 13 0 209.24 163.11 83.29 o 6 13 0 142.79 118.00 69.41 o 7 13 0 7.17 -13.88 83.29 o 8 13 0 3.94 3.47 86.76 o 1 14 0 308.73 281.11 69.41 o 2 14 0 124.05 100.64 76.35 o 3 14 0 28.63 41.65 97.17 o 4 14 0 29.97 -31.23 76.35 o 5 14 0 143.78 145.76 79.82 o 6 14 0 191.29 100.64 97.17 o 7 14 0 28.69 55.53 100.64 o -6 -14 1 1441.29 1315.50 114.54 o -5 -14 1 356.19 284.58 104.12 o -4 -14 1 172.10 121.47 62.47 o -3 -14 1 94.98 41.65 100.64 o -2 -14 1 96.62 41.65 100.64 o -1 -14 1 468.84 395.65 107.59 o -8 -13 1 1.81 -13.88 90.23 o -7 -13 1 14.45 20.82 86.76 o -6 -13 1 568.44 232.53 69.41 o -5 -13 1 282.80 336.64 62.47 o -4 -13 1 226.02 204.76 69.41 o -3 -13 1 55.67 142.29 65.94 o -2 -13 1 349.97 413.00 72.88 o -1 -13 1 80.06 107.58 59.00 o 0 -13 1 163.72 235.99 62.47 o 1 -13 1 23.06 62.47 72.88 o -9 -12 1 173.37 176.99 79.82 o -8 -12 1 187.25 170.05 48.59 o -7 -12 1 213.60 211.70 45.12 o -6 -12 1 31.39 -6.94 45.12 o -5 -12 1 270.36 267.23 41.65 o -4 -12 1 839.26 829.52 52.06 o -3 -12 1 827.43 742.75 55.53 o -2 -12 1 705.42 697.61 52.06 o -1 -12 1 560.96 628.19 55.53 o 0 -12 1 158.45 180.46 31.23 o 1 -12 1 54.05 76.35 41.65 o 2 -12 1 160.60 204.76 48.59 o -10 -11 1 0.01 0.00 69.41 o -9 -11 1 98.80 111.05 48.59 o -8 -11 1 0.46 3.47 45.12 o -7 -11 1 8.73 41.64 31.23 o -6 -11 1 173.91 156.17 41.65 o -5 -11 1 71.18 76.35 38.17 o -4 -11 1 58.81 97.17 38.17 o -3 -11 1 341.16 336.65 45.12 o -2 -11 1 163.64 187.41 41.65 o -1 -11 1 920.81 881.59 55.53 o 0 -11 1 388.45 322.76 31.24 o 1 -11 1 468.13 485.89 34.71 o 2 -11 1 106.56 128.41 41.65 o 3 -11 1 458.34 454.65 38.18 o 4 -11 1 139.69 142.29 69.41 o -10 -10 1 508.39 548.36 59.00 o -9 -10 1 335.21 354.00 45.12 o -8 -10 1 2254.54 2211.28 83.31 o -7 -10 1 1840.79 1850.18 79.84 o -6 -10 1 1227.14 1200.97 52.07 o -5 -10 1 338.62 350.53 34.71 o -4 -10 1 287.93 246.41 34.71 o -3 -10 1 237.88 183.94 31.23 o -2 -10 1 3.57 -27.76 34.70 o -1 -10 1 433.30 385.24 24.29 o 0 -10 1 608.85 558.78 34.71 o 1 -10 1 503.83 465.07 34.71 o 2 -10 1 15.71 10.41 31.23 o 3 -10 1 11.64 41.64 24.29 o 4 -10 1 124.45 111.05 31.23 o 5 -10 1 196.53 45.12 65.94 o -11 -9 1 858.11 780.92 138.83 o -10 -9 1 738.77 652.49 41.65 o -9 -9 1 449.57 395.65 34.71 o -8 -9 1 1523.49 1631.42 55.54 o -7 -9 1 722.00 725.39 34.71 o -6 -9 1 2084.25 2114.13 83.32 o -5 -9 1 301.84 350.53 31.24 o -4 -9 1 2222.11 2263.52 79.85 o -3 -9 1 257.78 249.88 31.23 o -2 -9 1 764.94 735.82 38.18 o -1 -9 1 1282.17 1360.68 55.54 o 0 -9 1 1161.84 1211.39 52.07 o 1 -9 1 1143.83 1204.44 55.54 o 2 -9 1 259.63 242.94 31.23 o 3 -9 1 135.50 145.76 31.23 o 4 -9 1 0.40 0.00 27.76 o 5 -9 1 127.04 128.41 55.53 o 6 -9 1 139.07 170.05 62.47 o -11 -8 1 212.43 170.05 72.88 o -10 -8 1 4.90 3.47 27.76 o -9 -8 1 678.44 784.38 48.59 o -8 -8 1 1628.49 1621.04 48.60 o -7 -8 1 1.42 -17.35 20.82 o -6 -8 1 166.10 166.58 24.29 o -5 -8 1 341.45 374.83 24.29 o -4 -8 1 1736.78 1829.46 55.54 o -3 -8 1 200.94 204.76 24.29 o -2 -8 1 381.54 374.83 17.35 o -1 -8 1 35.88 34.70 24.29 o 0 -8 1 241.67 249.88 24.29 o 1 -8 1 799.53 819.12 41.65 o 2 -8 1 129.63 170.05 27.76 o 3 -8 1 124.89 138.82 24.29 o 4 -8 1 49.66 93.70 24.29 o 5 -8 1 1032.13 1003.08 59.00 o 6 -8 1 701.90 714.96 48.59 o 7 -8 1 783.95 853.79 97.18 o -11 -7 1 624.59 628.19 62.47 o -10 -7 1 276.92 298.47 20.82 o -9 -7 1 512.31 534.48 31.24 o -8 -7 1 1264.01 1343.29 45.12 o -7 -7 1 759.88 687.22 27.77 o -6 -7 1 1376.49 1409.31 41.65 o -5 -7 1 154.43 166.58 20.82 o -4 -7 1 3119.31 3330.13 76.40 o -3 -7 1 2872.24 2982.82 72.92 o -2 -7 1 5.55 0.00 13.88 o -1 -7 1 245.41 267.23 24.29 o 0 -7 1 429.80 416.48 27.77 o 1 -7 1 1252.45 1187.15 41.65 o 2 -7 1 161.43 156.17 24.29 o 3 -7 1 1534.02 1756.45 65.95 o 4 -7 1 849.90 971.83 34.71 o 5 -7 1 2267.45 2305.04 76.37 o 6 -7 1 929.04 1013.48 45.12 o 7 -7 1 907.56 853.81 48.59 o -11 -6 1 2.64 -45.12 59.00 o -10 -6 1 30.19 17.35 45.12 o -9 -6 1 17.95 20.82 17.35 o -8 -6 1 218.74 218.64 24.29 o -7 -6 1 9.95 6.94 17.35 o -6 -6 1 226.19 208.23 17.35 o -5 -6 1 2084.60 2246.27 55.55 o -4 -6 1 3113.97 3278.25 86.82 o -3 -6 1 266.88 204.77 13.88 o -2 -6 1 407.89 357.49 17.35 o -1 -6 1 3230.83 3341.08 90.30 o 0 -6 1 2382.89 2253.50 65.97 o 1 -6 1 2076.74 1940.80 59.02 o 2 -6 1 3698.84 3695.10 118.08 o 3 -6 1 3668.54 3764.29 86.81 o 4 -6 1 1187.98 1253.05 38.18 o 5 -6 1 2539.17 2704.42 72.90 o 6 -6 1 1043.45 1103.74 41.65 o 7 -6 1 962.49 1013.48 48.59 o 8 -6 1 335.48 291.53 65.94 o -11 -5 1 648.18 697.60 121.47 o -10 -5 1 1391.91 1426.59 72.89 o -9 -5 1 1995.02 1968.26 90.26 o -8 -5 1 623.69 614.32 24.30 o -7 -5 1 257.38 249.88 17.35 o -6 -5 1 486.58 492.84 17.35 o -5 -5 1 20.55 24.29 13.88 o -4 -5 1 515.85 513.68 17.35 o -3 -5 1 158.00 183.94 13.88 o -2 -5 1 546.87 558.82 13.88 o -1 -5 1 558.42 569.24 20.83 o 0 -5 1 1911.45 2010.39 52.08 o 1 -5 1 1434.41 1395.59 45.13 o 2 -5 1 1274.99 1256.63 34.71 o 3 -5 1 1512.96 1510.06 41.66 o 4 -5 1 3814.13 3948.41 104.18 o 5 -5 1 1806.24 1763.45 62.48 o 6 -5 1 2440.39 2690.48 72.90 o 7 -5 1 2572.77 2634.90 83.32 o 8 -5 1 1998.96 2079.26 135.38 o -11 -4 1 161.62 204.76 97.17 o -10 -4 1 146.76 142.29 38.18 o -9 -4 1 301.52 281.11 38.18 o -8 -4 1 1041.58 1013.52 45.12 o -7 -4 1 3199.87 3253.54 83.33 o -6 -4 1 2369.99 2496.36 52.08 o -5 -4 1 2564.43 2618.18 52.09 o -4 -4 1 3886.78 3928.98 83.37 o -3 -4 1 2098.90 2121.75 45.14 o -2 -4 1 3938.42 3916.32 83.40 o -1 -4 1 30.13 34.70 3.47 o 0 -4 1 310.49 270.72 13.88 o 1 -4 1 15.14 34.70 6.94 o 2 -4 1 1496.98 1555.32 41.66 o 3 -4 1 999.34 1089.94 31.24 o 4 -4 1 22.60 24.29 13.88 o 5 -4 1 38.26 31.23 20.82 o 6 -4 1 0.23 -10.41 17.35 o 7 -4 1 548.42 562.25 31.24 o 8 -4 1 41.16 48.59 41.65 o 9 -4 1 38.87 34.70 34.70 o -11 -3 1 19.00 -27.76 79.82 o -10 -3 1 435.55 329.71 65.94 o -9 -3 1 1888.28 2020.30 86.78 o -8 -3 1 636.05 624.73 34.71 o -7 -3 1 932.35 867.74 38.18 o -6 -3 1 2936.92 3142.53 86.81 o -5 -3 1 40.57 55.53 10.41 o -4 -3 1 1.45 6.94 6.94 o -3 -3 1 46.93 41.65 10.41 o -2 -3 1 737.16 815.79 20.83 o -1 -3 1 2298.50 2310.22 62.53 o 0 -3 1 2156.37 2240.48 55.58 o 1 -3 1 211.77 232.54 10.41 o 2 -3 1 3990.11 4075.57 100.76 o 3 -3 1 4242.83 4477.97 100.75 o 4 -3 1 652.36 676.82 20.83 o 5 -3 1 1541.82 1617.65 52.07 o 6 -3 1 1302.49 1353.74 34.71 o 7 -3 1 773.25 846.87 34.71 o 8 -3 1 261.91 270.70 31.23 o 9 -3 1 484.47 482.41 104.12 o -11 -2 1 310.15 194.35 93.70 o -10 -2 1 306.17 343.58 62.47 o -9 -2 1 602.21 544.90 52.06 o -8 -2 1 698.20 662.92 55.53 o -7 -2 1 884.01 947.56 38.18 o -6 -2 1 825.77 850.39 34.71 o 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