# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 0148 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 457.77 _exptl_crystal_F_000 1318.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3547 _cell_length_b 12.5454 _cell_length_c 16.8187 _cell_angle_alpha 108.715 _cell_angle_beta 92.758 _cell_angle_gamma 115.350 _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 30390.87 29189.10 698.39 o 2 0 0 31762.15 33287.32 418.06 o 3 0 0 31181.06 32704.31 340.58 o 4 0 0 2677.10 2360.69 58.60 o 5 0 0 15706.53 15552.82 255.23 o 6 0 0 3850.11 3670.00 76.08 o 7 0 0 9732.06 9232.01 336.67 o 8 0 0 446.24 412.40 169.78 o 9 0 0 130.72 209.42 281.71 o 10 0 0 10356.22 10461.05 339.17 o 11 0 0 5697.42 5120.36 272.14 o 12 0 0 3743.53 3633.87 290.81 o -13 1 0 1411.84 1480.21 433.26 o -12 1 0 340.17 432.38 228.07 o -11 1 0 379.21 441.07 217.62 o -10 1 0 13822.59 13671.74 466.16 o -9 1 0 21880.87 22259.80 398.98 o -8 1 0 7864.03 7798.21 178.88 o -7 1 0 50496.58 49997.53 909.04 o -6 1 0 19439.55 18196.95 310.32 o -5 1 0 123862.53 115536.38 1736.63 o -4 1 0 59897.24 61344.95 656.98 o -3 1 0 713.36 918.28 53.07 o -2 1 0 81.00 145.13 33.54 o -1 1 0 32996.00 32539.89 820.09 o 1 1 0 92529.06 91674.23 896.32 o 2 1 0 18073.47 18105.93 240.36 o 3 1 0 6615.62 6948.32 140.34 o 4 1 0 5419.87 5227.14 133.34 o 5 1 0 64908.12 63617.46 1011.79 o 6 1 0 7040.29 7359.80 214.84 o 7 1 0 7998.68 8223.56 130.03 o 8 1 0 126.58 159.08 110.98 o 9 1 0 5165.15 5400.85 281.25 o 10 1 0 14.34 60.00 226.79 o 11 1 0 53.94 0.23 376.30 o 12 1 0 3846.55 4089.24 321.36 o -13 2 0 3295.73 3276.56 378.77 o -12 2 0 4910.67 4941.28 242.48 o -11 2 0 498.09 654.65 214.03 o -10 2 0 6369.95 6327.84 229.76 o -9 2 0 7437.15 7524.36 227.90 o -8 2 0 27749.36 26757.51 228.56 o -7 2 0 18.19 95.44 58.39 o -6 2 0 18482.65 18200.82 131.30 o -5 2 0 141.07 153.73 65.86 o -4 2 0 70556.74 71250.73 1073.03 o -3 2 0 3861.20 3562.39 72.89 o -2 2 0 7729.12 8665.09 220.29 o -1 2 0 95802.42 94328.30 885.53 o 0 2 0 73205.97 74001.14 649.04 o 1 2 0 3606.71 4244.04 90.92 o 2 2 0 1314.95 1448.41 66.47 o 3 2 0 308.92 257.92 66.12 o 4 2 0 189.55 164.53 59.49 o 5 2 0 1582.46 1635.67 91.69 o 6 2 0 17110.23 16914.50 326.40 o 7 2 0 7120.30 7324.07 189.68 o 8 2 0 1490.89 1311.80 235.69 o 9 2 0 2560.30 2115.34 248.92 o 10 2 0 14619.51 14360.07 377.64 o 11 2 0 24.48 127.26 303.42 o 12 2 0 10790.59 10006.77 786.38 o -13 3 0 13912.44 14210.59 444.34 o -12 3 0 59.22 147.89 292.11 o -11 3 0 7797.43 7684.33 351.03 o -10 3 0 3722.00 3677.69 225.66 o -9 3 0 4259.43 4336.00 155.01 o -8 3 0 2815.66 2983.49 97.44 o -7 3 0 5.76 6.95 90.47 o -6 3 0 44044.62 43072.34 352.65 o -5 3 0 21701.87 22876.13 637.78 o -4 3 0 4673.38 4840.56 102.08 o -3 3 0 17166.84 17739.54 256.85 o -2 3 0 8945.34 10209.96 190.05 o -1 3 0 13137.01 14423.44 156.92 o 0 3 0 38438.10 38847.27 493.50 o 1 3 0 162423.45 163372.05 1427.71 o 2 3 0 2.53 35.78 53.09 o 3 3 0 17776.25 18199.11 257.91 o 4 3 0 16477.13 16806.55 250.05 o 5 3 0 51067.52 49676.84 445.13 o 6 3 0 1.01 31.20 36.85 o 7 3 0 13852.31 13971.68 355.38 o 8 3 0 2108.56 1839.69 251.68 o 9 3 0 34.47 84.72 245.27 o 10 3 0 1998.92 2304.90 322.68 o 11 3 0 14379.86 14303.09 823.72 o -14 4 0 397.83 458.89 406.51 o -13 4 0 2086.62 2180.17 294.38 o -12 4 0 2259.51 2403.37 263.15 o -11 4 0 6276.28 6333.36 353.53 o -10 4 0 907.92 882.40 257.32 o -9 4 0 11163.85 11023.50 232.77 o -8 4 0 8905.05 8864.66 150.14 o -7 4 0 23472.61 22663.07 410.53 o -6 4 0 28056.02 29203.10 580.09 o -5 4 0 61683.13 59763.71 695.91 o -4 4 0 75212.65 78500.07 1479.29 o -3 4 0 1322.37 1702.76 101.74 o -2 4 0 23631.72 25030.53 397.57 o -1 4 0 7723.11 7637.20 165.66 o 0 4 0 18990.45 19236.21 278.39 o 1 4 0 9694.01 9782.37 140.05 o 2 4 0 8237.63 8308.34 103.32 o 3 4 0 8248.56 8238.55 169.42 o 4 4 0 29215.15 29620.75 358.59 o 5 4 0 13535.60 13349.64 213.77 o 6 4 0 55333.66 55602.34 791.19 o 7 4 0 12041.99 11257.63 294.03 o 8 4 0 10050.56 9510.82 314.76 o 9 4 0 436.87 489.27 256.49 o 10 4 0 1435.87 1617.47 355.93 o -14 5 0 13228.04 13840.77 453.17 o -13 5 0 1962.18 1723.03 285.54 o -12 5 0 14958.53 15604.71 386.61 o -11 5 0 4261.80 4135.57 275.72 o -10 5 0 13906.92 14643.25 423.12 o -9 5 0 9302.48 9501.85 331.52 o -8 5 0 2.37 53.96 113.06 o -7 5 0 4173.25 3881.46 175.85 o -6 5 0 324.95 327.08 142.85 o -5 5 0 530.49 493.42 132.61 o -4 5 0 53082.59 50341.21 327.10 o -3 5 0 33938.38 32019.16 570.71 o -2 5 0 33994.06 35347.32 738.94 o -1 5 0 62501.39 60668.84 502.66 o 0 5 0 15549.38 15193.67 115.32 o 1 5 0 87979.33 86185.59 1170.33 o 2 5 0 11148.18 11211.57 109.26 o 3 5 0 251.62 244.88 125.51 o 4 5 0 290.45 269.93 108.46 o 5 5 0 577.18 547.79 128.77 o 6 5 0 3071.82 3029.27 242.40 o 7 5 0 5058.53 4842.31 272.11 o 8 5 0 2277.79 2355.03 277.19 o 9 5 0 231.31 270.38 312.74 o 10 5 0 1114.72 1223.94 647.25 o -14 6 0 3.68 -16.76 682.22 o -13 6 0 6122.15 6804.95 472.62 o -12 6 0 4282.96 4513.17 317.68 o -11 6 0 5431.83 5204.17 302.76 o -10 6 0 1181.66 1265.07 176.04 o -9 6 0 31022.30 31610.89 689.84 o -8 6 0 29325.00 30104.15 701.72 o -7 6 0 16052.40 15869.84 284.15 o -6 6 0 10135.13 10557.36 221.97 o -5 6 0 8720.69 8464.11 270.37 o -4 6 0 8647.38 8313.96 162.68 o -3 6 0 28719.59 28194.57 292.00 o -2 6 0 22323.19 21068.38 283.10 o -1 6 0 2146.59 2189.09 139.11 o 0 6 0 15207.54 15706.18 165.97 o 1 6 0 2455.81 2433.02 103.30 o 2 6 0 9050.39 8933.59 204.09 o 3 6 0 2033.91 1984.76 134.40 o 4 6 0 1635.28 1428.38 193.16 o 5 6 0 16012.49 16589.19 420.68 o 6 6 0 21439.79 21552.61 570.00 o 7 6 0 3376.53 3032.01 310.36 o 8 6 0 4780.84 4726.97 418.14 o -14 7 0 7656.24 8764.30 401.79 o -13 7 0 582.89 618.27 286.10 o -12 7 0 1202.73 1158.84 343.90 o -11 7 0 164.30 139.69 199.52 o -10 7 0 281.16 351.05 197.37 o -9 7 0 519.38 494.64 209.18 o -8 7 0 17569.86 17802.76 339.88 o -7 7 0 24581.11 24001.25 422.17 o -6 7 0 4522.56 4773.85 215.08 o -5 7 0 3340.34 3437.33 191.89 o -4 7 0 8390.04 8004.18 133.73 o -3 7 0 3234.64 3219.55 195.95 o -2 7 0 24262.63 23664.77 281.58 o -1 7 0 206.04 387.37 124.59 o 0 7 0 46243.77 46189.84 550.91 o 1 7 0 29420.03 29714.78 336.97 o 2 7 0 446.07 387.68 97.82 o 3 7 0 238.49 84.91 204.01 o 4 7 0 30.91 53.69 222.06 o 5 7 0 2406.57 2266.34 300.52 o 6 7 0 5935.67 5467.25 350.71 o 7 7 0 8043.98 7836.92 370.82 o 8 7 0 699.78 782.50 798.76 o -14 8 0 191.64 190.37 411.07 o -13 8 0 10309.95 10281.50 437.75 o -12 8 0 3268.74 3655.08 359.07 o -11 8 0 890.35 971.50 205.39 o -10 8 0 1780.72 1762.81 221.76 o -9 8 0 24591.59 24379.56 342.39 o -8 8 0 1071.61 1024.46 234.18 o -7 8 0 17476.23 17080.70 305.05 o -6 8 0 1017.26 1043.72 192.05 o -5 8 0 14997.58 14194.60 188.53 o -4 8 0 28977.36 28587.25 387.59 o -3 8 0 24773.80 24013.27 401.85 o -2 8 0 3017.85 2868.27 205.15 o -1 8 0 20486.13 20932.43 175.63 o 0 8 0 7411.10 7619.03 181.92 o 1 8 0 23649.64 23854.77 549.23 o 2 8 0 20071.49 19277.81 293.33 o 3 8 0 4900.88 4478.98 228.28 o 4 8 0 2338.99 2420.19 228.22 o 5 8 0 5076.05 4923.16 440.38 o 6 8 0 4609.69 4501.35 354.65 o 7 8 0 245.25 415.93 757.54 o -14 9 0 3594.11 3609.65 448.39 o -13 9 0 960.51 1039.15 357.43 o -12 9 0 649.02 508.01 222.51 o -11 9 0 38.51 87.48 252.04 o -10 9 0 623.30 645.79 224.36 o -9 9 0 11707.13 11780.24 300.42 o -8 9 0 54103.41 53685.53 550.44 o -7 9 0 2355.40 2366.96 209.32 o -6 9 0 38877.90 37985.55 583.04 o -5 9 0 5441.94 5626.37 225.82 o -4 9 0 24272.88 23888.18 264.24 o -3 9 0 20303.81 19300.55 309.25 o -2 9 0 439.47 463.43 150.78 o -1 9 0 171.43 250.71 119.25 o 0 9 0 156.41 193.81 132.73 o 1 9 0 11.58 89.66 198.12 o 2 9 0 9390.79 9133.83 309.30 o 3 9 0 7168.42 6984.55 281.83 o 4 9 0 5429.64 5430.37 345.14 o 5 9 0 6733.37 6370.48 484.29 o 6 9 0 2586.22 3054.32 764.87 o -13 10 0 31107.94 32534.24 615.51 o -12 10 0 954.68 1019.69 246.82 o -11 10 0 4959.23 4671.30 274.67 o -10 10 0 2507.76 2500.67 253.91 o -9 10 0 91.15 93.83 223.17 o -8 10 0 687.36 880.71 187.88 o -7 10 0 10715.22 11384.05 323.24 o -6 10 0 8830.64 8594.70 307.47 o -5 10 0 3914.30 4172.15 243.80 o -4 10 0 16.13 92.21 198.68 o -3 10 0 19474.96 17595.52 651.99 o -2 10 0 6987.68 6990.67 183.08 o -1 10 0 12840.08 12776.38 300.91 o 0 10 0 1740.58 1886.81 206.84 o 1 10 0 8400.53 8279.99 269.07 o 2 10 0 2325.65 2320.49 255.48 o 3 10 0 702.26 528.13 237.28 o 4 10 0 2659.20 2775.80 327.81 o 5 10 0 3203.03 2021.12 737.98 o -13 11 0 28.44 193.64 457.30 o -12 11 0 12657.13 13402.53 694.70 o -11 11 0 2029.69 2133.56 255.77 o -10 11 0 1782.99 1949.43 268.09 o -9 11 0 2554.87 2452.73 271.92 o -8 11 0 18270.94 17850.37 434.75 o -7 11 0 101.20 83.63 280.04 o -6 11 0 5430.69 5244.21 222.55 o -5 11 0 310.03 289.86 187.51 o -4 11 0 2065.85 2092.89 222.55 o -3 11 0 1075.97 1209.79 206.91 o -2 11 0 1976.60 1918.25 219.09 o -1 11 0 7360.93 7113.74 244.34 o 0 11 0 83.09 253.37 242.35 o 1 11 0 367.70 418.12 242.62 o 2 11 0 5154.94 5544.70 281.64 o 3 11 0 327.49 407.50 306.94 o 4 11 0 10286.81 9070.12 779.54 o -13 12 0 2798.46 2588.22 465.25 o -12 12 0 748.38 1055.28 292.78 o -11 12 0 443.76 336.87 275.22 o -10 12 0 198.02 249.15 259.97 o -9 12 0 211.63 243.94 250.51 o -8 12 0 1748.23 1840.58 294.30 o -7 12 0 12031.83 12219.73 327.69 o -6 12 0 105.03 -10.81 246.79 o -5 12 0 3876.65 3481.77 241.47 o -4 12 0 4940.46 5174.23 253.06 o -3 12 0 20330.29 19759.71 329.59 o -2 12 0 366.77 243.60 219.62 o -1 12 0 15863.07 15546.56 307.77 o 0 12 0 497.00 477.89 278.60 o 1 12 0 5180.02 5485.36 324.32 o 2 12 0 5939.69 6273.47 698.82 o -12 13 0 8099.62 9044.76 595.78 o -11 13 0 1719.28 1856.67 291.42 o -10 13 0 3124.64 3066.35 291.78 o -9 13 0 6692.75 6729.83 311.76 o -8 13 0 10263.27 10166.92 372.71 o -7 13 0 90.84 1.59 229.80 o -6 13 0 2606.41 2753.65 256.32 o -5 13 0 2226.06 1977.17 249.31 o -4 13 0 254.86 363.33 224.76 o -3 13 0 6992.11 7043.01 270.96 o -2 13 0 26688.91 26440.05 512.39 o -1 13 0 1226.43 1432.63 326.35 o 0 13 0 11010.66 10880.71 384.92 o 1 13 0 1024.13 663.76 558.54 o -11 14 0 2219.86 2641.72 560.44 o -10 14 0 3523.83 3663.78 352.69 o -9 14 0 6416.83 6375.07 312.76 o -8 14 0 7319.80 7314.79 309.30 o -7 14 0 25516.42 25699.27 395.76 o -6 14 0 1206.93 1201.11 267.93 o -5 14 0 5313.17 5195.80 259.77 o -4 14 0 332.47 432.53 227.04 o -3 14 0 293.12 344.05 361.76 o -2 14 0 29.57 183.08 401.30 o -1 14 0 728.34 875.91 565.81 o -9 15 0 59.95 154.36 726.32 o -8 15 0 1517.07 1822.41 658.96 o -7 15 0 131.91 163.62 339.82 o -6 15 0 3063.80 3332.28 335.86 o -5 15 0 352.38 295.31 317.68 o 4 -15 1 35.59 300.69 406.07 o 5 -15 1 4963.74 5027.75 312.86 o 6 -15 1 8154.47 8188.43 319.27 o 7 -15 1 151.20 271.48 332.23 o 8 -15 1 3762.68 3312.83 476.83 o 9 -15 1 692.24 679.31 693.17 o 1 -14 1 7615.21 7890.95 704.81 o 2 -14 1 3040.50 2549.07 325.47 o 3 -14 1 3063.88 2872.29 302.79 o 4 -14 1 2757.91 2893.75 238.58 o 5 -14 1 2496.28 2288.50 232.94 o 6 -14 1 103.31 140.53 290.33 o 7 -14 1 31.56 78.33 262.82 o 8 -14 1 187.23 240.58 320.02 o 10 -14 1 5272.12 5546.64 344.12 o 11 -14 1 12679.27 14336.91 695.77 o 0 -13 1 0.11 163.65 299.98 o 1 -13 1 3455.70 4017.79 333.59 o 2 -13 1 5573.67 5857.71 272.54 o 3 -13 1 3002.49 2674.57 243.44 o 4 -13 1 2346.18 2239.61 221.59 o 5 -13 1 18469.23 17653.80 373.92 o 6 -13 1 23921.06 23479.04 418.49 o 7 -13 1 669.16 618.51 212.15 o 8 -13 1 10426.79 10703.79 352.65 o 9 -13 1 125.00 132.55 295.95 o 10 -13 1 1320.88 1645.65 312.43 o 11 -13 1 1600.97 1937.52 297.01 o 12 -13 1 6617.72 7526.79 356.34 o -2 -12 1 4767.10 4766.75 708.78 o -1 -12 1 2110.86 1924.00 276.13 o 0 -12 1 12028.96 11730.75 346.14 o 1 -12 1 11949.02 11799.12 408.41 o 2 -12 1 1.37 90.34 344.58 o 3 -12 1 62.50 370.49 199.36 o 4 -12 1 2975.12 2807.63 276.28 o 5 -12 1 1701.45 1865.27 225.37 o 6 -12 1 4816.98 5160.13 234.10 o 7 -12 1 25768.11 25842.86 411.58 o 8 -12 1 1427.02 1586.94 273.11 o 9 -12 1 918.08 767.37 266.20 o 10 -12 1 2379.39 2188.91 279.63 o 11 -12 1 2601.39 2852.33 277.58 o 12 -12 1 3441.36 3523.81 286.63 o -4 -11 1 1101.87 840.35 732.69 o -3 -11 1 2823.96 2694.73 465.20 o -2 -11 1 1107.91 1147.53 254.02 o -1 -11 1 5108.08 5073.52 312.47 o 0 -11 1 5403.53 5197.83 226.34 o 1 -11 1 13937.99 14004.00 274.40 o 2 -11 1 9225.34 9392.32 255.81 o 3 -11 1 337.12 369.00 199.19 o 4 -11 1 149.10 137.00 289.24 o 5 -11 1 16531.84 16373.03 261.18 o 6 -11 1 102.63 104.83 237.02 o 7 -11 1 11986.81 11733.03 317.95 o 8 -11 1 723.38 506.37 248.73 o 9 -11 1 2553.46 2677.34 263.23 o 10 -11 1 3931.15 4195.61 279.23 o 11 -11 1 4128.09 4738.63 292.87 o 12 -11 1 7456.64 7699.24 323.64 o 13 -11 1 811.84 831.24 406.30 o -5 -10 1 293.08 464.23 441.43 o -4 -10 1 3784.59 3975.69 358.36 o -3 -10 1 413.22 264.78 245.54 o -2 -10 1 1991.01 1825.86 242.01 o -1 -10 1 6920.18 6563.65 280.01 o 0 -10 1 14399.06 14133.57 354.08 o 1 -10 1 392.63 477.48 148.21 o 2 -10 1 84.69 346.74 131.96 o 3 -10 1 754.25 627.91 239.72 o 4 -10 1 2945.84 2738.93 198.00 o 5 -10 1 1569.11 1514.55 209.39 o 6 -10 1 50549.64 50305.36 580.66 o 7 -10 1 22892.04 23038.49 485.80 o 8 -10 1 8976.25 8820.40 293.76 o 9 -10 1 8546.44 8430.91 278.93 o 10 -10 1 7938.65 7639.24 292.29 o 11 -10 1 2962.46 3048.79 243.30 o 12 -10 1 297.26 265.74 248.58 o 13 -10 1 8.77 -22.44 637.45 o -6 -9 1 1696.24 1499.10 353.53 o -5 -9 1 2079.11 1919.44 328.08 o -4 -9 1 1001.23 950.41 286.84 o -3 -9 1 11504.39 10777.13 444.45 o -2 -9 1 369.94 404.56 247.79 o -1 -9 1 28119.66 28852.07 324.03 o 0 -9 1 870.55 839.47 139.59 o 1 -9 1 48063.42 46588.65 319.25 o 2 -9 1 21457.91 20968.14 492.29 o 3 -9 1 5412.72 5477.63 235.88 o 4 -9 1 1167.53 1575.55 187.26 o 5 -9 1 444.17 470.39 116.57 o 6 -9 1 573.34 620.89 207.87 o 7 -9 1 6274.46 6232.49 258.80 o 8 -9 1 6283.08 6151.18 255.44 o 9 -9 1 840.53 728.93 222.73 o 10 -9 1 1019.36 795.00 226.61 o 11 -9 1 18646.04 18592.26 340.47 o 12 -9 1 12481.34 12574.88 433.09 o 13 -9 1 2419.83 2504.42 375.23 o 14 -9 1 3312.94 2939.63 609.73 o -7 -8 1 1672.90 1742.35 370.69 o -6 -8 1 17160.00 17246.62 501.95 o -5 -8 1 539.24 485.76 276.42 o -4 -8 1 16452.14 16293.58 298.15 o -3 -8 1 8972.29 8787.37 251.87 o -2 -8 1 3979.07 4246.86 137.67 o -1 -8 1 1020.27 1111.23 108.81 o 0 -8 1 7187.83 6706.61 154.74 o 1 -8 1 543.62 577.27 111.11 o 2 -8 1 42397.89 39395.89 412.94 o 3 -8 1 7657.21 7390.16 253.53 o 4 -8 1 10841.53 10957.27 218.04 o 5 -8 1 47.83 125.10 188.45 o 6 -8 1 52901.89 50788.39 747.11 o 7 -8 1 11937.68 11911.42 266.03 o 8 -8 1 2038.37 2010.83 219.24 o 9 -8 1 5.95 97.22 314.96 o 10 -8 1 128.24 100.53 204.05 o 11 -8 1 1180.95 1212.17 209.98 o 12 -8 1 1253.51 1221.20 341.28 o 13 -8 1 7894.02 7950.78 950.97 o 14 -8 1 2544.51 2737.95 427.27 o -8 -7 1 4544.68 4390.40 407.17 o -7 -7 1 12388.75 12963.16 396.72 o -6 -7 1 817.86 818.98 316.73 o -5 -7 1 17283.16 16065.82 683.91 o -4 -7 1 487.81 335.91 188.60 o -3 -7 1 25454.42 25203.14 303.71 o -2 -7 1 707.54 774.28 133.84 o -1 -7 1 6004.61 6143.10 149.08 o 0 -7 1 6358.14 6163.93 138.84 o 1 -7 1 31660.46 30912.54 671.99 o 2 -7 1 12186.08 12343.45 464.10 o 3 -7 1 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