# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bt164a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 981.72 _exptl_crystal_F_000 1692.00 _reflns_d_resolution_high 0.8503 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.6122 _cell_length_b 10.0527 _cell_length_c 13.5066 _cell_angle_alpha 90.000 _cell_angle_beta 127.264 _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 10 0 0 13123.76 14470.55 744.62 o 16 0 0 1739.98 2494.78 777.62 o 18 0 0 582.87 1402.61 818.87 o 1 1 0 4402.48 4292.83 80.31 o 3 1 0 15825.30 15060.33 784.84 o 5 1 0 15888.07 13479.47 284.03 o 7 1 0 29390.38 23171.86 552.79 o 9 1 0 85734.45 64231.06 1187.06 o 11 1 0 116.17 75.99 247.83 o 13 1 0 21518.52 30419.00 1389.20 o 15 1 0 2213.80 3496.67 427.91 o 17 1 0 2.94 31.58 536.28 o 19 1 0 3220.14 7076.98 707.69 o 0 2 0 29397.06 30464.16 1178.19 o 2 2 0 15157.43 16384.86 483.95 o 4 2 0 45270.86 43280.68 524.95 o 6 2 0 1371.27 1256.70 121.65 o 8 2 0 103.36 -79.12 145.26 o 10 2 0 285.84 201.12 172.92 o 12 2 0 414.86 525.80 236.77 o 14 2 0 10723.62 12381.08 834.34 o 16 2 0 41.68 110.01 391.88 o 18 2 0 451.83 707.40 575.59 o 1 3 0 25939.74 27955.78 439.41 o 3 3 0 18583.08 20752.50 247.22 o 5 3 0 1964.91 1487.53 91.25 o 7 3 0 1626.51 1553.15 186.87 o 9 3 0 1473.64 1606.21 123.14 o 11 3 0 1036.49 769.30 225.13 o 13 3 0 7985.53 9568.65 717.80 o 15 3 0 4117.22 6650.77 1093.72 o 17 3 0 674.37 1415.91 663.66 o 0 4 0 16883.06 18844.10 507.49 o 2 4 0 5948.97 6047.06 153.16 o 4 4 0 98.00 118.61 115.72 o 6 4 0 55096.13 57628.79 2079.16 o 8 4 0 24115.12 23374.58 595.59 o 10 4 0 22.62 -104.73 178.00 o 12 4 0 3043.21 3079.98 1658.37 o 16 4 0 212.39 983.44 591.47 o 18 4 0 1814.46 5349.49 1259.25 o 1 5 0 184.96 208.03 92.68 o 3 5 0 3404.17 4174.87 154.16 o 5 5 0 38502.65 39832.48 839.74 o 7 5 0 10476.15 11184.24 267.99 o 9 5 0 10308.20 10819.31 454.62 o 11 5 0 1044.91 873.64 377.73 o 13 5 0 1270.54 1863.49 1038.55 o 15 5 0 52.59 -85.98 285.36 o 17 5 0 239.19 499.54 448.85 o 0 6 0 110683.90 119844.30 1302.69 o 2 6 0 6.63 -69.01 125.41 o 4 6 0 61890.04 66356.23 1076.98 o 6 6 0 13833.43 14974.32 509.63 o 8 6 0 19608.94 19300.06 2012.12 o 10 6 0 121.85 12.27 225.85 o 12 6 0 2787.85 2487.85 668.07 o 14 6 0 290.88 90.99 382.80 o 16 6 0 390.28 405.76 314.44 o 1 7 0 11793.74 12733.37 246.84 o 3 7 0 3446.95 3316.78 171.92 o 5 7 0 8595.86 8839.43 301.14 o 7 7 0 394.14 317.95 201.63 o 9 7 0 29131.18 35024.90 1381.98 o 11 7 0 1721.20 1587.72 285.73 o 15 7 0 1693.41 1131.79 322.17 o 0 8 0 16089.70 16831.13 470.30 o 2 8 0 264.20 333.21 208.45 o 4 8 0 6010.97 6271.06 267.58 o 6 8 0 4764.07 5390.86 257.68 o 8 8 0 774.58 846.57 234.94 o 10 8 0 1352.01 1309.62 255.27 o 12 8 0 1094.05 868.23 308.45 o 14 8 0 1502.00 1480.79 329.85 o 1 9 0 3320.52 3317.99 242.09 o 3 9 0 1675.01 1741.72 237.73 o 5 9 0 1418.31 1456.94 267.67 o 7 9 0 0.31 1.76 263.89 o 9 9 0 7020.99 8093.81 736.26 o 11 9 0 404.06 337.36 393.90 o 0 10 0 16648.71 16500.69 548.13 o 2 10 0 3697.70 3849.12 299.22 o 4 10 0 969.83 1050.99 328.21 o 6 10 0 5969.50 5881.11 533.02 o 8 10 0 3138.20 3286.04 464.75 o 10 10 0 330.88 529.07 506.38 o 1 11 0 2555.52 3096.92 294.50 o 3 11 0 1654.60 1895.48 332.30 o 5 11 0 731.03 779.66 688.06 o 7 11 0 2491.19 2564.74 481.48 o -19 1 1 2107.26 3329.75 546.94 o -17 1 1 5750.97 8096.86 997.29 o -15 1 1 913.93 1115.01 328.30 o -13 1 1 30.87 -64.01 238.09 o -11 1 1 123.73 -36.40 193.99 o -9 1 1 49.38 -132.81 161.87 o -7 1 1 1006.27 897.64 154.53 o -5 1 1 62725.53 53374.26 828.67 o -3 1 1 47640.35 58516.41 2154.94 o -1 1 1 17640.32 22425.47 1169.01 o 1 1 1 50165.84 51464.61 1048.67 o 3 1 1 38277.86 36383.98 1320.88 o 5 1 1 36249.88 27521.02 642.23 o 7 1 1 37746.73 34023.91 653.82 o 9 1 1 40971.58 43588.62 1352.54 o 11 1 1 12657.34 16308.85 680.58 o 13 1 1 939.94 1135.18 364.65 o 15 1 1 2044.64 3530.76 503.63 o 17 1 1 455.14 1505.50 633.89 o -18 2 1 87.15 941.97 474.77 o -16 2 1 24.30 444.61 317.08 o -14 2 1 1889.90 1719.11 386.72 o -12 2 1 7878.76 6493.61 308.70 o -10 2 1 14174.40 11953.08 778.65 o -8 2 1 30108.42 24122.34 530.81 o -6 2 1 30736.45 28573.95 381.59 o -4 2 1 85267.46 93271.69 1557.05 o -2 2 1 79336.26 79648.37 1986.34 o 0 2 1 102245.85 111546.85 2979.15 o 2 2 1 35432.44 35263.62 362.03 o 4 2 1 9136.32 7982.10 230.14 o 6 2 1 7185.83 6563.74 215.40 o 8 2 1 2052.88 1874.74 179.32 o 10 2 1 21548.99 19166.19 654.89 o 12 2 1 47.32 99.25 289.51 o 14 2 1 4.61 -103.79 400.86 o 16 2 1 3944.53 5977.52 516.92 o 18 2 1 429.94 1384.98 656.43 o -19 3 1 2131.59 5159.73 1069.49 o -17 3 1 3.63 146.46 316.80 o -11 3 1 25435.51 24013.42 650.77 o -9 3 1 65304.01 62540.30 576.02 o -7 3 1 3857.60 4302.45 127.95 o -5 3 1 3762.52 4070.45 127.14 o -3 3 1 159446.88 164672.02 4043.83 o -1 3 1 55865.69 57624.45 1228.98 o 1 3 1 43554.02 46344.72 871.87 o 3 3 1 62.21 84.69 110.79 o 5 3 1 5858.59 6087.98 149.72 o 7 3 1 58694.49 54725.79 1530.57 o 9 3 1 3361.73 3185.60 169.58 o 11 3 1 13967.04 16830.23 907.57 o 13 3 1 2689.10 4288.77 594.88 o 17 3 1 495.03 458.45 534.23 o -18 4 1 242.65 543.62 1039.06 o -16 4 1 497.30 550.03 601.78 o -14 4 1 701.37 686.54 273.41 o -12 4 1 28.04 -107.00 183.83 o -10 4 1 545.08 451.96 167.29 o -8 4 1 42.25 -111.61 111.61 o -6 4 1 127815.99 135173.67 2277.75 o -4 4 1 119885.56 125848.87 1117.92 o -2 4 1 84739.41 90049.94 1198.35 o 0 4 1 53901.08 57970.12 806.22 o 2 4 1 5230.70 5390.13 152.08 o 4 4 1 14691.26 15980.46 274.35 o 6 4 1 87543.77 86911.58 1498.97 o 8 4 1 21221.09 21169.37 743.55 o 10 4 1 11906.66 10416.41 630.14 o 12 4 1 11.67 -266.83 266.83 o 14 4 1 1787.06 3790.13 1157.15 o 16 4 1 130.15 0.57 485.73 o -17 5 1 2221.50 7062.53 1376.82 o -15 5 1 2532.53 6016.76 1254.09 o -11 5 1 3011.42 2749.97 304.57 o -9 5 1 1231.58 1070.52 356.67 o -7 5 1 5274.35 5028.10 171.45 o -5 5 1 8311.89 7958.97 167.34 o -3 5 1 6235.22 7420.68 165.00 o -1 5 1 2880.16 2844.14 146.29 o 1 5 1 381.80 435.06 98.75 o 3 5 1 133637.70 136220.55 1358.28 o 5 5 1 66588.32 68678.55 1072.58 o 7 5 1 15948.50 16013.28 525.77 o 9 5 1 11577.24 11321.88 555.20 o 11 5 1 5547.66 4748.75 689.51 o 13 5 1 2115.20 1583.46 501.57 o -16 6 1 568.76 480.84 605.39 o -14 6 1 899.73 1039.34 495.60 o -12 6 1 1428.31 1362.89 262.44 o -10 6 1 7272.01 7564.92 853.44 o -8 6 1 423.38 371.86 183.31 o -6 6 1 17620.35 19273.19 630.19 o -4 6 1 22556.94 23898.84 341.46 o -2 6 1 3677.85 3569.63 148.67 o 0 6 1 25169.15 26562.34 564.77 o 2 6 1 8093.82 7889.17 286.55 o 4 6 1 2752.76 2836.42 154.55 o 6 6 1 9888.87 9892.14 223.04 o 8 6 1 4284.14 4265.62 350.41 o 10 6 1 18.44 -261.14 261.14 o 12 6 1 162.05 -32.24 290.67 o 14 6 1 668.82 755.65 301.69 o -15 7 1 1196.21 1407.71 318.47 o -13 7 1 650.45 695.10 287.74 o -11 7 1 4308.57 4358.44 431.54 o -9 7 1 19062.55 23318.31 1061.24 o -7 7 1 13062.67 15031.56 1054.03 o -5 7 1 979.42 1153.01 173.16 o -3 7 1 5459.10 5402.19 174.73 o -1 7 1 3172.81 3069.88 185.73 o 1 7 1 9.34 -3.49 139.59 o 3 7 1 13478.12 13476.39 256.03 o 5 7 1 21082.14 20894.17 354.00 o 7 7 1 6388.25 6109.10 331.37 o 9 7 1 0.02 15.99 255.48 o 11 7 1 190.11 -50.97 272.30 o 13 7 1 351.34 75.22 388.95 o -14 8 1 1051.09 951.07 565.68 o -12 8 1 4072.32 4655.96 1033.39 o -10 8 1 5.25 107.75 243.80 o -8 8 1 6456.91 7248.47 565.22 o -6 8 1 295.78 324.35 229.99 o -4 8 1 10234.18 11029.30 431.10 o -2 8 1 242.65 252.98 187.13 o 0 8 1 2468.20 2514.97 224.88 o 2 8 1 10399.83 10811.33 258.31 o 4 8 1 4443.24 4360.71 206.21 o 6 8 1 308.65 366.37 165.88 o 8 8 1 455.13 486.69 234.46 o 10 8 1 56.43 317.72 276.88 o 12 8 1 1811.98 1221.29 313.83 o -13 9 1 763.17 360.86 433.06 o -11 9 1 7096.12 9966.57 690.99 o -9 9 1 2790.54 3089.23 417.69 o -7 9 1 207.98 22.76 337.15 o -5 9 1 1447.84 1284.00 254.17 o -3 9 1 7944.75 8109.41 416.36 o -1 9 1 1391.53 1451.45 221.19 o 1 9 1 14888.77 14946.51 347.92 o 3 9 1 1404.56 1444.74 229.69 o 5 9 1 667.51 718.97 264.82 o 7 9 1 2409.24 2697.89 261.06 o 9 9 1 232.42 249.86 275.97 o 11 9 1 1701.89 1951.20 404.24 o -10 10 1 54.30 56.82 427.06 o -8 10 1 4519.42 4663.50 460.37 o -6 10 1 1189.39 1614.21 380.25 o -4 10 1 1382.25 1073.28 300.58 o -2 10 1 21305.50 21769.24 574.45 o 0 10 1 3252.66 3902.02 274.40 o 2 10 1 1248.20 1491.13 277.81 o 4 10 1 353.99 85.06 276.21 o 6 10 1 2003.25 2102.39 349.31 o 8 10 1 494.06 747.83 326.60 o -7 11 1 495.35 714.98 438.19 o -5 11 1 1977.55 2163.07 433.37 o -3 11 1 190.43 669.49 313.93 o -1 11 1 688.61 947.41 273.46 o 1 11 1 6167.63 6063.66 335.55 o 3 11 1 3836.63 4078.37 555.08 o 5 11 1 3392.58 3289.09 362.97 o -20 0 2 271.27 1253.06 628.08 o -18 0 2 2404.85 2161.66 572.39 o -16 0 2 3850.53 2313.27 521.85 o -14 0 2 467.12 218.65 323.80 o -12 0 2 2128.02 1767.42 372.31 o -10 0 2 127925.07 102423.32 1658.38 o -8 0 2 3140.94 2774.12 215.12 o -6 0 2 25472.50 28777.21 826.61 o -4 0 2 40507.11 43727.69 756.48 o -2 0 2 22774.08 25089.44 447.08 o 0 0 2 10244.66 10937.23 351.68 o 2 0 2 89048.17 83974.79 2497.87 o 4 0 2 10732.75 8819.91 449.66 o 6 0 2 26931.65 32236.20 892.10 o 10 0 2 9648.16 15073.52 1869.80 o 12 0 2 81.88 168.70 556.86 o 14 0 2 2.65 -69.20 602.79 o 16 0 2 391.32 877.66 913.76 o -19 1 2 12948.63 14950.12 1632.08 o -17 1 2 948.52 708.12 362.16 o -15 1 2 14350.94 10502.01 749.77 o -13 1 2 6550.43 5180.36 450.69 o -11 1 2 440.75 282.14 173.35 o -9 1 2 18648.18 19527.15 730.18 o -7 1 2 116233.34 123744.88 3635.12 o -5 1 2 4130.42 4927.62 186.67 o -1 1 2 13684.85 14425.17 246.49 o 1 1 2 134.17 156.30 58.41 o 3 1 2 80695.28 76970.16 822.06 o 5 1 2 1740.08 1568.12 155.09 o 7 1 2 14759.19 14356.30 578.57 o 9 1 2 27252.53 34075.57 709.62 o 17 1 2 77.00 -490.04 660.74 o -20 2 2 2315.58 4277.65 1180.35 o -18 2 2 6583.42 6525.13 1051.95 o -16 2 2 733.76 769.84 260.48 o -14 2 2 1566.94 1130.54 269.78 o -8 2 2 20941.71 20645.71 359.10 o -6 2 2 364488.91 390174.94 4397.89 o -4 2 2 117788.13 156994.92 5174.68 o -2 2 2 558.85 592.01 75.52 o 0 2 2 116453.64 121450.78 2429.38 o 2 2 2 220496.22 217899.31 3150.26 o 4 2 2 10596.05 9658.71 249.63 o 6 2 2 114958.97 112818.95 3345.63 o 8 2 2 19201.34 16949.40 343.72 o 10 2 2 7443.52 7603.33 382.75 o 12 2 2 114.36 -328.39 328.39 o 14 2 2 5298.05 10159.59 1012.70 o 16 2 2 866.25 1617.50 505.35 o -19 3 2 915.37 1342.84 787.93 o -17 3 2 442.77 342.03 272.97 o -15 3 2 3115.71 2675.55 675.52 o -13 3 2 12391.02 10556.02 457.22 o -11 3 2 8899.13 6769.50 523.33 o -9 3 2 3149.04 3037.48 133.92 o -7 3 2 578.55 394.46 91.93 o -5 3 2 1965.65 2046.45 130.22 o -3 3 2 10401.61 11527.47 643.03 o -1 3 2 3104.19 3097.62 163.15 o 1 3 2 28977.00 27346.58 411.45 o 3 3 2 30322.73 29118.04 367.65 o 5 3 2 3620.16 3702.35 137.92 o 7 3 2 46.12 1.73 121.15 o 9 3 2 966.04 595.05 163.40 o 11 3 2 785.66 360.87 183.52 o 13 3 2 2495.84 3205.99 538.51 o 15 3 2 4673.47 10757.77 1307.72 o -18 4 2 61.44 -250.48 368.37 o -16 4 2 426.81 597.78 264.05 o -14 4 2 112.26 168.95 345.38 o -12 4 2 5096.85 5033.38 868.38 o -10 4 2 15307.63 15027.01 352.25 o -8 4 2 1268.13 1292.28 110.64 o -6 4 2 3386.74 3485.93 155.52 o -4 4 2 4397.19 4668.82 307.34 o -2 4 2 1672.89 1661.70 115.98 o 0 4 2 18929.79 19433.32 270.08 o 2 4 2 18424.47 18559.44 245.87 o 4 4 2 2806.68 3176.41 167.86 o 6 4 2 7451.42 7542.12 213.69 o 8 4 2 456.95 425.17 175.42 o 10 4 2 421.52 -15.95 208.79 o 12 4 2 40.71 -14.08 304.83 o 14 4 2 1167.64 1473.85 702.33 o 16 4 2 731.15 712.72 540.00 o -19 5 2 763.53 952.46 798.76 o -17 5 2 0.40 -41.09 390.68 o -15 5 2 4044.20 7183.19 1138.59 o -13 5 2 623.20 491.31 254.25 o -11 5 2 2963.03 2928.88 260.95 o -9 5 2 163.00 10.72 144.40 o -7 5 2 4173.87 4064.48 154.11 o -5 5 2 6955.02 6959.56 265.47 o -3 5 2 25680.60 25870.48 485.11 o -1 5 2 18314.12 20155.76 500.02 o 1 5 2 5089.45 5244.02 151.85 o 3 5 2 24415.21 23764.88 304.61 o 5 5 2 129.50 196.90 132.28 o 7 5 2 4.91 252.71 171.49 o 9 5 2 5.95 6.99 199.63 o 11 5 2 616.15 294.91 281.88 o 13 5 2 2526.37 1906.14 384.38 o 15 5 2 1751.41 2241.12 522.54 o -18 6 2 158.39 580.40 441.96 o -16 6 2 355.18 2232.82 1261.31 o -12 6 2 10866.26 13758.94 873.53 o -10 6 2 2064.05 1851.43 217.82 o -8 6 2 18.25 -43.32 168.27 o -6 6 2 17152.48 16812.20 556.40 o -4 6 2 800.58 857.37 136.46 o -2 6 2 3974.16 3906.24 200.30 o 0 6 2 6584.44 6670.52 193.36 o 2 6 2 21.00 130.15 131.39 o 4 6 2 29705.67 29643.13 373.88 o 6 6 2 7169.22 7160.86 226.31 o 8 6 2 8007.09 8760.61 459.56 o 10 6 2 853.14 210.92 265.99 o 12 6 2 5427.79 4988.91 1463.45 o 14 6 2 1616.67 1143.95 330.03 o -17 7 2 125.33 -195.70 440.12 o -13 7 2 3.62 -217.37 326.29 o -11 7 2 83.87 7.57 221.63 o -9 7 2 620.91 723.44 203.35 o -7 7 2 6821.80 7163.30 457.74 o -5 7 2 19879.28 22203.06 549.10 o -3 7 2 31298.14 32026.99 517.68 o -1 7 2 39538.88 40329.87 655.67 o 1 7 2 449.31 450.67 149.25 o 3 7 2 12627.42 12877.76 260.54 o 5 7 2 130.13 181.66 148.99 o 7 7 2 163.45 179.36 190.31 o 9 7 2 87.41 122.70 263.66 o 11 7 2 2747.40 2401.83 368.31 o 13 7 2 1096.45 910.94 324.69 o -14 8 2 191.38 285.18 477.50 o -12 8 2 4535.20 4501.96 526.23 o -10 8 2 22510.30 28112.61 923.19 o -8 8 2 77.82 415.95 264.89 o -6 8 2 40576.06 39834.43 2820.68 o -4 8 2 4094.75 4310.91 228.14 o -2 8 2 2357.72 2465.09 212.30 o 0 8 2 30562.67 30564.52 451.07 o 2 8 2 46826.08 47549.82 739.82 o 4 8 2 1007.70 1047.86 180.02 o 6 8 2 13236.85 12890.80 314.21 o 8 8 2 74.55 148.84 257.34 o 10 8 2 56.13 -70.45 288.10 o 12 8 2 58.85 165.03 315.00 o -13 9 2 1016.04 1090.87 438.99 o -11 9 2 1.76 97.46 386.91 o -9 9 2 665.47 633.52 366.70 o -7 9 2 10930.95 13612.49 852.91 o -5 9 2 6423.01 7013.43 391.76 o -3 9 2 0.20 -176.97 208.00 o -1 9 2 5012.82 5453.66 277.78 o 1 9 2 2949.56 2977.76 313.93 o 3 9 2 3430.70 3767.07 264.83 o 5 9 2 1209.62 1292.99 209.21 o 7 9 2 3434.01 3715.05 372.70 o 9 9 2 6422.18 8020.78 495.38 o -10 10 2 98.30 308.81 406.21 o -8 10 2 572.10 397.97 370.63 o -6 10 2 74.66 246.87 346.22 o -4 10 2 548.64 369.81 494.35 o -2 10 2 149.11 261.54 257.22 o 0 10 2 64.27 128.83 244.17 o 2 10 2 46.54 -191.39 252.94 o 4 10 2 511.67 330.55 299.17 o 6 10 2 32.00 29.14 254.70 o 8 10 2 538.87 227.49 354.43 o -7 11 2 1539.79 1269.65 425.74 o -5 11 2 226.94 587.75 479.28 o -3 11 2 11.62 65.87 365.61 o -1 11 2 1424.17 1538.72 304.97 o 1 11 2 25.23 53.19 273.19 o 3 11 2 288.72 450.31 335.15 o -21 1 3 3375.57 3485.51 443.16 o -19 1 3 5177.26 3883.25 764.73 o -17 1 3 101.82 -43.61 295.48 o -15 1 3 2372.20 1539.96 303.90 o -13 1 3 9646.34 7896.41 380.04 o -11 1 3 147.28 144.94 147.96 o -9 1 3 119090.21 123982.41 1420.26 o -7 1 3 70777.91 71579.87 1777.06 o -5 1 3 3946.44 4423.77 87.73 o -3 1 3 17093.39 15935.28 1242.23 o 1 1 3 4618.61 4361.58 267.62 o 3 1 3 34751.40 35792.86 721.57 o 5 1 3 11689.25 11132.45 335.08 o 7 1 3 16436.56 14938.88 533.75 o 9 1 3 6142.99 9066.27 624.06 o 11 1 3 50.02 -390.72 425.73 o 15 1 3 4.23 -38.27 516.15 o -20 2 3 256.94 584.78 382.23 o -18 2 3 2764.01 1212.83 712.13 o -16 2 3 134.49 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