# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' xb1812m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 439.10 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8255 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3562 _cell_length_b 11.0532 _cell_length_c 13.2824 _cell_angle_alpha 97.496 _cell_angle_beta 95.354 _cell_angle_gamma 101.613 _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 0 213.05 190.71 6.98 o 2 0 0 11936.75 11498.84 209.78 o 3 0 0 124.09 126.05 10.47 o 4 0 0 9288.50 8203.83 157.22 o 5 0 0 882.05 740.50 28.84 o 6 0 0 6340.65 6365.61 132.10 o 7 0 0 8.26 11.40 16.28 o 8 0 0 1426.62 1490.14 86.63 o 9 0 0 9.93 -1.40 25.12 o 10 0 0 259.70 316.06 37.68 o 11 0 0 626.99 645.61 50.70 o -10 1 0 628.13 648.17 44.89 o -9 1 0 314.14 338.09 22.69 o -8 1 0 144.93 155.82 25.82 o -7 1 0 2775.16 2514.52 68.61 o -6 1 0 42.97 38.37 16.28 o -5 1 0 8400.60 8218.71 162.56 o -4 1 0 1422.81 1479.60 40.23 o -3 1 0 15452.11 14833.63 272.57 o -2 1 0 487.14 497.47 11.06 o -1 1 0 17691.52 25265.32 785.03 o 0 1 0 2393.20 2372.89 47.44 o 1 1 0 70229.62 61824.63 1104.23 o 2 1 0 1950.31 1926.36 40.93 o 3 1 0 37486.69 37460.14 670.03 o 4 1 0 1220.70 1245.40 35.12 o 5 1 0 4141.72 3842.02 83.96 o 6 1 0 449.30 448.86 27.68 o 7 1 0 3267.39 3487.64 62.37 o 8 1 0 8.55 7.92 14.46 o 9 1 0 146.03 222.33 33.26 o 10 1 0 164.89 202.10 36.75 o 11 1 0 231.25 212.10 41.16 o -12 2 0 9.79 3.26 33.49 o -11 2 0 69.44 37.91 30.23 o -10 2 0 157.45 136.28 29.07 o -9 2 0 152.56 100.37 19.15 o -8 2 0 243.76 213.47 36.86 o -7 2 0 288.69 301.85 17.49 o -6 2 0 1069.61 1006.99 62.33 o -5 2 0 1201.74 1174.87 26.98 o -4 2 0 3884.04 3179.87 47.94 o -3 2 0 4.73 0.94 5.40 o -2 2 0 638.90 787.47 24.42 o -1 2 0 118.55 114.98 4.13 o 0 2 0 18945.60 18117.94 235.17 o 1 2 0 5542.78 5360.45 103.03 o 2 2 0 17087.94 16757.90 304.43 o 3 2 0 1304.74 1345.87 35.35 o 4 2 0 4984.33 4422.27 92.10 o 5 2 0 1906.32 2050.78 53.72 o 6 2 0 7900.38 7949.86 160.24 o 7 2 0 312.20 320.83 46.75 o 8 2 0 1193.26 1150.51 55.82 o 9 2 0 94.52 98.84 30.93 o 10 2 0 296.04 355.83 44.19 o 11 2 0 185.65 246.06 44.65 o -12 3 0 71.44 37.21 35.82 o -11 3 0 0.40 6.28 32.33 o -10 3 0 87.05 61.34 21.05 o -9 3 0 36.05 36.43 18.17 o -8 3 0 62.56 63.85 15.81 o -7 3 0 29.78 16.82 12.99 o -6 3 0 194.85 243.24 41.86 o -5 3 0 835.91 882.96 23.21 o -4 3 0 164.96 158.49 10.33 o -3 3 0 1207.00 1462.85 26.69 o -2 3 0 174.88 172.82 6.69 o -1 3 0 12139.29 11908.96 194.25 o 0 3 0 1.06 2.90 4.60 o 1 3 0 9201.78 8939.13 121.87 o 2 3 0 165.40 146.27 9.43 o 3 3 0 23191.72 23570.27 428.85 o 4 3 0 878.41 1054.85 26.42 o 5 3 0 3285.39 3081.80 55.19 o 6 3 0 232.56 266.92 31.28 o 7 3 0 4120.80 4487.63 119.31 o 8 3 0 522.36 685.14 45.12 o 9 3 0 1142.40 1369.13 68.61 o 10 3 0 45.20 -3.49 30.47 o 11 3 0 415.09 490.72 54.89 o -11 4 0 28.54 19.77 30.70 o -10 4 0 135.96 95.90 21.66 o -9 4 0 56.47 68.66 19.30 o -8 4 0 166.44 164.39 25.82 o -7 4 0 0.51 2.91 12.81 o -6 4 0 86.75 61.67 12.89 o -5 4 0 9.35 4.94 9.37 o -4 4 0 8619.24 12762.83 197.92 o -3 4 0 539.00 459.98 10.74 o -2 4 0 38.53 33.30 5.11 o -1 4 0 1309.49 1266.69 72.10 o 0 4 0 12272.63 11624.76 157.19 o 1 4 0 61.02 54.84 8.04 o 2 4 0 20802.91 21458.86 284.38 o 3 4 0 556.81 627.02 32.33 o 4 4 0 4508.69 4624.54 74.72 o 5 4 0 5.53 5.68 11.75 o 6 4 0 5302.52 5524.89 91.03 o 7 4 0 143.64 146.05 30.47 o 8 4 0 1847.08 2000.55 80.24 o 9 4 0 121.52 139.77 34.89 o 10 4 0 567.39 660.03 57.68 o -11 5 0 43.24 28.09 26.28 o -10 5 0 171.70 145.74 23.47 o -9 5 0 75.37 67.26 19.26 o -8 5 0 0.27 2.78 16.35 o -7 5 0 143.09 150.98 17.47 o -6 5 0 253.64 264.28 20.23 o -5 5 0 322.70 432.02 23.84 o -4 5 0 1797.81 1861.95 89.42 o -3 5 0 475.46 384.71 13.88 o -2 5 0 0.24 -4.22 5.95 o -1 5 0 868.77 890.45 22.21 o 0 5 0 1.42 4.74 7.32 o 1 5 0 4670.05 4321.89 68.32 o 2 5 0 118.25 133.39 12.38 o 3 5 0 8246.06 8509.75 124.34 o 4 5 0 282.79 332.38 18.64 o 5 5 0 1360.18 1454.03 38.46 o 6 5 0 6.45 4.19 23.49 o 7 5 0 3612.36 3905.74 116.52 o 8 5 0 66.01 80.47 31.40 o 9 5 0 783.81 947.71 63.72 o 10 5 0 13.44 18.61 40.00 o -11 6 0 95.78 77.68 43.49 o -10 6 0 238.93 233.69 41.86 o -9 6 0 269.69 260.46 24.20 o -8 6 0 99.05 80.41 20.00 o -7 6 0 55.53 57.21 17.79 o -6 6 0 142.53 190.25 17.65 o -5 6 0 0.36 1.15 12.42 o -4 6 0 1342.27 1306.03 79.31 o -3 6 0 499.11 458.16 14.53 o -2 6 0 419.32 488.78 36.63 o -1 6 0 28.47 33.47 10.05 o 0 6 0 63.67 68.16 10.89 o 1 6 0 60.59 48.65 11.42 o 2 6 0 2663.23 2669.49 50.99 o 3 6 0 347.33 361.57 32.44 o 4 6 0 3002.76 3302.89 62.70 o 5 6 0 110.83 108.03 19.77 o 6 6 0 1380.35 1465.18 67.21 o 7 6 0 8.54 21.86 30.70 o 8 6 0 781.22 765.15 55.58 o 9 6 0 30.20 45.82 41.16 o -11 7 0 121.04 129.08 44.65 o -10 7 0 264.57 238.37 28.97 o -9 7 0 397.48 405.78 28.87 o -8 7 0 160.38 180.26 22.75 o -7 7 0 777.14 1055.67 34.75 o -6 7 0 602.06 616.81 26.01 o -5 7 0 356.06 346.63 20.51 o -4 7 0 44.60 37.08 13.74 o -3 7 0 116.36 93.26 20.00 o -2 7 0 14.48 2.81 10.30 o -1 7 0 13.18 26.58 12.30 o 0 7 0 211.80 230.17 16.11 o 1 7 0 31.06 23.99 13.07 o 2 7 0 53.61 60.47 14.55 o 3 7 0 106.66 122.94 17.06 o 4 7 0 24.99 25.70 23.26 o 5 7 0 625.90 651.65 46.75 o 6 7 0 1.37 -0.70 28.61 o 7 7 0 350.93 371.18 43.03 o 8 7 0 59.92 82.56 40.23 o -11 8 0 177.55 158.84 45.58 o -10 8 0 238.66 214.66 45.35 o -9 8 0 416.30 406.87 29.72 o -8 8 0 381.58 595.27 31.86 o -7 8 0 482.72 492.49 27.48 o -6 8 0 1283.37 1301.21 45.82 o -5 8 0 110.46 138.79 18.32 o -4 8 0 971.01 914.92 49.07 o -3 8 0 551.55 525.60 35.12 o -2 8 0 277.42 287.22 29.77 o -1 8 0 15.04 8.35 13.14 o 0 8 0 122.58 130.37 25.93 o 1 8 0 0.01 -3.26 13.71 o 2 8 0 269.36 235.05 20.80 o 3 8 0 38.46 24.68 17.41 o 4 8 0 28.54 18.53 18.82 o 5 8 0 45.81 52.10 31.16 o 6 8 0 162.62 159.54 36.05 o 7 8 0 0.80 0.93 32.56 o 8 8 0 158.30 123.26 42.33 o -10 9 0 270.58 248.61 50.00 o -9 9 0 195.48 344.55 32.19 o -8 9 0 349.17 365.29 30.16 o -7 9 0 613.72 543.83 31.35 o -6 9 0 623.03 594.91 30.60 o -5 9 0 1185.22 1210.05 38.14 o -4 9 0 59.05 41.40 27.44 o -3 9 0 809.99 729.10 44.65 o -2 9 0 167.36 167.45 29.54 o -1 9 0 1667.80 1753.10 63.49 o 0 9 0 557.40 521.94 26.29 o 1 9 0 126.84 145.88 20.35 o 2 9 0 81.46 59.02 18.99 o 3 9 0 2.43 3.41 18.66 o 4 9 0 28.36 5.58 29.77 o 5 9 0 2.53 9.07 33.72 o 6 9 0 4.47 7.91 37.68 o 7 9 0 10.69 10.70 41.86 o -10 10 0 140.67 189.08 49.07 o -9 10 0 218.89 212.33 50.23 o -8 10 0 324.06 317.04 31.73 o -7 10 0 556.33 594.21 33.74 o -6 10 0 728.57 684.21 53.49 o -5 10 0 323.53 288.38 40.00 o -4 10 0 1171.10 1143.30 62.10 o -3 10 0 297.70 223.96 35.35 o -2 10 0 587.39 609.79 45.12 o -1 10 0 289.95 267.92 35.82 o 0 10 0 93.34 113.26 30.70 o 1 10 0 18.50 4.81 18.66 o 2 10 0 554.57 554.00 32.56 o 3 10 0 0.11 -4.69 20.80 o 4 10 0 35.30 5.58 33.95 o 5 10 0 0.17 -5.58 37.91 o -9 11 0 159.63 185.12 53.26 o -8 11 0 441.81 356.99 53.96 o -7 11 0 261.70 222.57 42.56 o -6 11 0 418.50 447.23 51.40 o -5 11 0 373.14 351.87 43.03 o -4 11 0 186.81 192.33 41.40 o -3 11 0 920.03 795.61 54.42 o -2 11 0 183.67 158.61 36.28 o -1 11 0 420.46 354.90 42.79 o 0 11 0 58.84 48.14 33.72 o 1 11 0 362.74 405.60 43.72 o 2 11 0 33.11 27.82 24.91 o 3 11 0 426.68 337.46 45.35 o 4 11 0 0.15 -6.28 38.84 o -7 12 0 239.44 207.45 52.56 o -6 12 0 287.80 294.43 51.40 o -5 12 0 111.38 140.01 45.82 o -4 12 0 589.23 575.84 55.35 o -3 12 0 224.25 258.15 46.28 o -2 12 0 434.65 448.39 49.77 o -1 12 0 146.72 154.42 40.70 o 0 12 0 350.20 416.06 48.61 o 1 12 0 194.51 238.38 45.35 o 2 12 0 278.18 330.71 49.54 o -5 13 0 433.67 400.25 57.44 o -4 13 0 143.51 143.73 43.49 o -3 13 0 341.98 357.92 52.79 o -2 13 0 60.11 57.44 45.12 o -1 13 0 160.01 135.59 47.21 o 0 -13 1 0.00 -6.74 41.63 o 1 -13 1 21.02 7.67 41.86 o 2 -13 1 23.80 35.35 44.19 o 3 -13 1 0.39 -10.23 41.86 o 4 -13 1 80.60 68.14 46.28 o 5 -13 1 65.68 73.26 50.00 o -3 -12 1 3.06 6.28 43.96 o -1 -12 1 0.12 -12.09 36.28 o 0 -12 1 0.08 -0.93 34.65 o 1 -12 1 20.60 11.40 34.89 o 2 -12 1 4.41 3.95 35.35 o 3 -12 1 6.21 6.28 32.33 o 4 -12 1 2.51 11.63 33.49 o 5 -12 1 76.11 47.91 42.33 o 6 -12 1 0.13 11.86 44.19 o 7 -12 1 96.36 148.38 50.23 o -4 -11 1 0.03 -3.72 36.28 o -3 -11 1 319.89 279.78 47.21 o -2 -11 1 6.14 9.54 23.02 o -1 -11 1 112.53 146.05 38.61 o 0 -11 1 141.07 99.07 34.42 o 1 -11 1 10.09 2.09 30.93 o 2 -11 1 46.04 18.37 31.86 o 3 -11 1 435.99 411.18 45.82 o 4 -11 1 64.11 87.68 36.98 o 5 -11 1 158.44 193.96 38.61 o 6 -11 1 17.70 1.63 35.35 o 7 -11 1 0.36 4.19 36.98 o 8 -11 1 1.38 -14.19 37.21 o 9 -11 1 15.45 15.35 49.07 o -5 -10 1 0.73 1.16 35.58 o -4 -10 1 873.48 694.21 53.49 o -3 -10 1 197.69 120.47 33.72 o -2 -10 1 902.86 935.02 88.96 o -1 -10 1 69.95 92.60 20.85 o 0 -10 1 259.55 258.38 34.65 o 1 -10 1 279.94 270.94 34.19 o 2 -10 1 145.89 166.29 32.79 o 3 -10 1 70.69 81.86 31.86 o 4 -10 1 188.24 199.78 33.26 o 5 -10 1 33.22 35.35 32.09 o 6 -10 1 24.39 16.74 32.56 o 7 -10 1 0.75 -6.59 23.57 o 8 -10 1 53.09 70.93 40.70 o 9 -10 1 0.62 -3.95 41.63 o 10 -10 1 10.30 0.70 45.58 o -6 -9 1 3.68 8.84 37.21 o -4 -9 1 100.87 46.51 30.23 o -3 -9 1 2286.12 2241.93 123.84 o -2 -9 1 583.62 574.69 28.51 o -1 -9 1 2999.17 3243.80 64.79 o 0 -9 1 825.52 822.22 57.10 o 1 -9 1 680.84 562.99 25.90 o 2 -9 1 540.85 635.84 41.40 o 3 -9 1 599.58 537.93 38.37 o 4 -9 1 171.27 141.17 28.14 o 5 -9 1 525.01 481.65 39.77 o 6 -9 1 58.16 37.31 19.15 o 7 -9 1 1.76 0.49 19.64 o 8 -9 1 154.86 156.75 39.07 o 9 -9 1 33.14 24.42 38.61 o 10 -9 1 1.00 14.19 43.72 o -7 -8 1 13.34 16.51 37.21 o -5 -8 1 96.58 68.37 31.40 o -3 -8 1 601.16 603.67 30.23 o -2 -8 1 2934.60 2807.76 57.14 o -1 -8 1 187.00 211.65 18.82 o 0 -8 1 2664.27 2729.36 67.33 o 1 -8 1 1930.07 1928.84 93.61 o 2 -8 1 2851.19 2788.23 53.74 o 3 -8 1 671.03 639.56 39.30 o 4 -8 1 1488.13 1457.73 59.54 o 5 -8 1 377.34 380.89 32.09 o 6 -8 1 2041.10 1896.19 46.36 o 7 -8 1 19.83 11.58 18.61 o 8 -8 1 41.44 65.22 20.94 o 9 -8 1 11.09 1.86 34.89 o 10 -8 1 15.12 5.58 39.54 o 11 -8 1 3.51 13.49 44.42 o -9 -7 1 273.85 258.15 52.10 o -8 -7 1 51.12 78.14 39.77 o -7 -7 1 597.57 613.05 52.79 o -6 -7 1 335.38 243.50 35.58 o -5 -7 1 1310.03 1397.73 62.10 o -4 -7 1 1.35 -5.27 15.19 o -3 -7 1 3712.76 3856.67 94.42 o -2 -7 1 44.40 33.64 18.14 o -1 -7 1 4516.88 4204.64 184.54 o 0 -7 1 993.90 1027.46 30.00 o 1 -7 1 2405.00 2309.69 45.54 o 2 -7 1 1374.71 1334.21 31.92 o 3 -7 1 2163.88 1985.20 63.03 o 4 -7 1 933.35 810.70 27.94 o 5 -7 1 3237.30 3306.34 59.56 o 6 -7 1 9.43 15.14 14.72 o 7 -7 1 135.85 180.80 19.63 o 8 -7 1 221.34 202.03 22.52 o 9 -7 1 303.16 294.20 41.16 o 10 -7 1 12.06 19.30 34.65 o 11 -7 1 0.03 9.30 43.26 o -9 -6 1 71.82 108.84 42.09 o -8 -6 1 841.69 906.32 61.40 o -7 -6 1 2.26 -2.56 28.37 o -6 -6 1 321.87 349.32 36.05 o -5 -6 1 513.77 450.95 37.68 o -4 -6 1 5513.53 5437.39 88.86 o -3 -6 1 30.97 25.86 12.35 o -2 -6 1 4096.51 3731.10 66.98 o -1 -6 1 260.90 270.73 15.60 o 0 -6 1 11054.87 10467.92 147.73 o 1 -6 1 725.46 665.24 21.66 o 2 -6 1 2161.43 1789.46 35.82 o 3 -6 1 3472.24 3360.94 44.10 o 4 -6 1 2915.59 2663.04 75.47 o 5 -6 1 2090.18 2020.37 41.43 o 6 -6 1 629.74 1058.46 31.51 o 7 -6 1 3107.93 2989.15 56.59 o 8 -6 1 796.20 730.97 65.70 o 9 -6 1 166.75 164.09 22.91 o 10 -6 1 512.02 525.60 48.61 o 11 -6 1 240.04 256.99 45.82 o 12 -6 1 34.93 14.65 41.63 o -10 -5 1 33.54 28.84 41.63 o -9 -5 1 137.11 135.82 40.70 o -8 -5 1 21.98 19.77 31.86 o -7 -5 1 2153.18 2157.07 81.17 o -6 -5 1 19.07 25.12 24.19 o -5 -5 1 4908.62 5151.91 113.49 o -4 -5 1 786.61 803.78 26.59 o -3 -5 1 6735.68 6492.98 97.80 o -2 -5 1 256.25 237.60 14.33 o -1 -5 1 2999.15 2784.81 48.29 o 0 -5 1 1249.13 1225.12 27.29 o 1 -5 1 19316.08 18100.21 244.20 o 2 -5 1 2074.57 2089.72 37.48 o 3 -5 1 8985.69 8530.28 94.22 o 4 -5 1 3776.43 3581.35 45.20 o 5 -5 1 7631.45 11618.57 154.01 o 6 -5 1 4015.89 3894.52 110.24 o 7 -5 1 2025.27 1813.56 40.66 o 8 -5 1 2068.88 2077.57 46.36 o 9 -5 1 228.81 215.98 22.77 o 10 -5 1 354.07 345.67 27.96 o 11 -5 1 527.31 488.16 49.30 o -10 -4 1 101.13 125.35 41.63 o -9 -4 1 39.04 16.98 32.79 o -8 -4 1 464.56 481.42 43.49 o -7 -4 1 39.79 49.54 26.75 o -6 -4 1 891.28 987.71 48.37 o -5 -4 1 502.53 505.17 21.75 o -4 -4 1 7591.87 7838.68 114.19 o -3 -4 1 1732.15 1807.19 40.47 o -2 -4 1 15870.29 15174.10 203.85 o -1 -4 1 87.56 74.07 8.29 o 0 -4 1 11221.77 10602.25 144.27 o 1 -4 1 1286.47 1296.10 34.42 o 2 -4 1 16517.93 15199.63 158.14 o 3 -4 1 1871.01 1835.46 45.87 o 4 -4 1 15235.71 22504.97 499.91 o 5 -4 1 1100.03 1087.06 29.42 o 6 -4 1 6572.46 6292.63 91.02 o 7 -4 1 2962.65 2807.66 93.49 o 8 -4 1 1627.68 1635.03 61.28 o 9 -4 1 1108.28 1227.39 38.31 o 10 -4 1 56.00 33.20 21.03 o 11 -4 1 104.88 140.94 38.14 o -11 -3 1 9.88 14.65 39.77 o -10 -3 1 8.49 4.19 33.72 o -9 -3 1 0.31 0.23 28.84 o -8 -3 1 44.06 53.03 24.88 o -7 -3 1 137.60 165.36 26.51 o -6 -3 1 51.23 56.87 15.00 o -5 -3 1 3703.28 3764.86 92.68 o -4 -3 1 122.66 171.87 11.89 o -3 -3 1 13854.10 14372.07 193.00 o -2 -3 1 23.20 18.39 6.46 o -1 -3 1 10970.19 10782.58 144.76 o 0 -3 1 3495.32 3627.98 53.51 o 1 -3 1 13179.92 12742.12 168.71 o 2 -3 1 21.65 34.52 5.84 o 3 -3 1 10540.62 15501.65 160.67 o 4 -3 1 1518.02 1268.47 25.81 o 5 -3 1 4928.23 4684.44 68.74 o 6 -3 1 2087.73 1939.51 47.79 o 7 -3 1 4703.11 4369.41 69.40 o 8 -3 1 2105.92 2142.41 78.72 o 9 -3 1 1057.80 1024.86 34.77 o 10 -3 1 695.95 656.65 31.19 o 11 -3 1 37.65 39.30 33.02 o -11 -2 1 44.51 22.79 37.44 o -10 -2 1 162.93 149.54 35.35 o -9 -2 1 73.11 112.56 30.47 o -8 -2 1 480.10 509.32 40.00 o -7 -2 1 81.85 129.54 25.35 o -6 -2 1 189.92 206.80 15.10 o -5 -2 1 141.65 168.92 21.86 o -4 -2 1 3477.98 3716.32 57.88 o -3 -2 1 2.38 7.01 5.85 o -2 -2 1 14864.96 13739.15 181.16 o -1 -2 1 60.56 57.05 4.88 o 0 -2 1 3696.45 3466.43 49.15 o 1 -2 1 46.22 51.09 3.56 o 2 -2 1 535.34 825.85 12.66 o 3 -2 1 4442.94 4222.30 57.91 o 4 -2 1 20274.46 18957.70 234.75 o 5 -2 1 172.95 177.85 12.25 o 6 -2 1 5815.17 5688.84 124.89 o 7 -2 1 1887.28 2024.50 63.03 o 8 -2 1 1462.75 1405.87 54.89 o 9 -2 1 2383.01 2453.59 78.61 o 10 -2 1 844.84 820.30 90.93 o 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