# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' BT057 IN C2/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 807.58 _exptl_crystal_F_000 2704.00 _reflns_d_resolution_high 0.7902 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 15.3347 _cell_length_b 13.0280 _cell_length_c 31.6125 _cell_angle_alpha 90.000 _cell_angle_beta 102.678 _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 2 0 0 652187.44 741153.56 9405.66 o 4 0 0 164113.72 177368.55 5071.01 o 6 0 0 45384.04 40296.44 1525.54 o 8 0 0 33314.13 35174.25 1339.52 o 10 0 0 216075.05 212815.30 5922.66 o 12 0 0 73939.86 73833.98 2037.92 o 14 0 0 85237.10 80166.25 2956.00 o 16 0 0 33224.44 34870.18 1587.19 o 18 0 0 718.84 226.36 402.12 o 1 1 0 100629.23 125102.50 1735.97 o 3 1 0 73172.48 73749.84 1538.68 o 5 1 0 130670.05 135157.88 2135.49 o 7 1 0 170311.98 164470.41 2673.69 o 9 1 0 110273.22 109796.70 1808.01 o 11 1 0 1548.65 1485.13 188.07 o 13 1 0 1339.47 1127.94 295.30 o 15 1 0 9923.00 9239.93 493.19 o 17 1 0 21230.65 20776.31 793.43 o 0 2 0 187929.23 228129.64 2278.63 o 2 2 0 1442.55 1950.26 164.73 o 4 2 0 261.69 275.62 135.45 o 6 2 0 3766.69 3736.78 186.42 o 8 2 0 132.38 292.94 247.67 o 10 2 0 48564.34 47316.19 1033.98 o 12 2 0 34729.12 35587.25 876.39 o 14 2 0 11144.67 11620.33 435.31 o 16 2 0 8248.31 8202.01 469.69 o 18 2 0 2837.93 2906.05 391.47 o 1 3 0 6459.49 6413.91 412.46 o 3 3 0 9329.54 8208.08 202.62 o 5 3 0 642.08 301.99 125.18 o 7 3 0 2431.64 2161.16 174.72 o 9 3 0 940.40 1145.57 166.44 o 11 3 0 888.36 823.55 214.46 o 13 3 0 4328.56 4976.78 309.95 o 15 3 0 19.76 95.87 407.45 o 17 3 0 272.27 612.50 476.69 o 0 4 0 29123.86 25088.46 606.27 o 2 4 0 61636.82 65122.23 1339.61 o 4 4 0 27649.04 31360.21 641.57 o 6 4 0 227.11 190.74 130.29 o 8 4 0 2606.95 2271.43 204.54 o 10 4 0 9642.38 9347.79 354.14 o 12 4 0 45680.91 44142.30 1039.51 o 14 4 0 35758.14 34375.79 864.74 o 16 4 0 9121.36 7840.72 498.82 o 18 4 0 1296.16 1088.18 727.02 o 1 5 0 1694.06 1943.55 115.89 o 3 5 0 48316.49 53040.60 836.36 o 5 5 0 180815.50 174850.73 3682.01 o 7 5 0 70031.01 67694.17 1282.64 o 9 5 0 49170.72 48896.25 954.98 o 11 5 0 26860.82 25922.27 691.76 o 13 5 0 1688.31 1664.60 255.30 o 15 5 0 14142.93 15075.37 514.08 o 17 5 0 14953.34 15229.04 676.97 o 0 6 0 107684.27 96928.50 2440.28 o 2 6 0 139786.97 136685.78 2423.87 o 4 6 0 48908.40 48150.00 902.86 o 6 6 0 20.47 149.00 125.29 o 8 6 0 5186.95 5183.02 238.12 o 10 6 0 27778.05 30111.25 672.49 o 12 6 0 69202.07 70044.38 1539.79 o 14 6 0 36186.00 33484.92 892.38 o 16 6 0 10297.81 11291.40 583.31 o 1 7 0 163.99 462.39 127.80 o 3 7 0 20444.99 21176.08 498.68 o 5 7 0 26346.62 25592.17 543.46 o 7 7 0 27623.21 28390.23 575.68 o 9 7 0 20903.89 22237.09 534.64 o 11 7 0 11834.75 11625.30 436.32 o 13 7 0 609.92 258.93 275.87 o 15 7 0 3634.89 3511.05 387.93 o 17 7 0 7238.24 7717.56 825.55 o 0 8 0 3840.34 3651.06 455.38 o 2 8 0 8817.73 8722.07 278.06 o 4 8 0 4262.05 4434.52 345.74 o 6 8 0 2774.30 3121.63 298.66 o 8 8 0 1375.45 1578.61 431.06 o 10 8 0 571.06 332.07 269.91 o 12 8 0 2287.24 2175.24 336.30 o 14 8 0 993.87 785.13 309.59 o 16 8 0 472.48 652.45 444.73 o 1 9 0 351.78 549.86 277.75 o 3 9 0 13788.46 13372.48 544.21 o 5 9 0 35051.47 35327.04 1103.84 o 7 9 0 25110.41 24902.63 705.20 o 9 9 0 19524.68 17745.20 565.36 o 11 9 0 5623.53 5265.52 465.90 o 13 9 0 1109.37 1311.44 341.17 o 15 9 0 4020.39 5181.89 663.10 o 0 10 0 57189.89 57615.41 2460.67 o 2 10 0 58232.90 57582.56 1601.37 o 4 10 0 13803.48 13968.20 602.27 o 6 10 0 2577.13 2798.60 305.19 o 8 10 0 25297.92 26034.32 917.82 o 10 10 0 36690.35 34475.89 1195.59 o 12 10 0 39119.93 40318.80 1874.80 o 14 10 0 30531.65 30201.82 1592.51 o 1 11 0 12935.95 13014.63 587.81 o 3 11 0 81344.48 79621.66 2242.58 o 5 11 0 94401.98 89686.72 2459.29 o 7 11 0 101346.65 102609.64 2332.83 o 9 11 0 32166.89 33194.13 1239.66 o 11 11 0 6577.48 7285.73 526.26 o 0 12 0 29240.13 29338.99 1328.87 o 2 12 0 61286.61 59333.19 1767.26 o 4 12 0 23565.56 22511.49 897.45 o 6 12 0 85.44 605.11 282.38 o 8 12 0 10875.03 10634.09 657.78 o 10 12 0 14112.57 15367.70 712.74 o 12 12 0 29614.73 28526.75 1496.64 o 1 13 0 1643.03 2269.88 344.65 o 3 13 0 3076.18 3067.89 392.59 o 5 13 0 16567.83 15826.41 718.02 o 7 13 0 1589.79 1557.28 338.59 o 9 13 0 1992.50 1914.83 645.79 o 11 13 0 4225.96 4618.78 940.06 o 0 14 0 8537.63 9059.75 756.31 o 2 14 0 58.27 362.25 426.09 o 4 14 0 758.30 934.70 754.98 o 6 14 0 1597.86 2517.03 540.60 o 8 14 0 24.93 351.66 310.11 o 1 15 0 4229.04 3754.11 451.36 o 3 15 0 8186.09 9158.24 565.66 o 5 15 0 4178.83 4429.11 438.37 o 7 15 0 13703.12 13175.51 707.76 o 0 16 0 24127.54 22931.65 1304.90 o 2 16 0 16503.39 17576.64 808.65 o 4 16 0 3849.67 4203.87 491.82 o -17 1 1 1946.50 2956.94 817.56 o -15 1 1 8472.48 9279.96 949.38 o -13 1 1 17265.04 17948.73 556.31 o -11 1 1 20696.16 20934.90 698.80 o -9 1 1 49065.40 48307.26 872.21 o -7 1 1 8471.84 7405.96 251.09 o -5 1 1 545.92 1419.03 159.34 o -3 1 1 58873.42 66028.43 517.35 o -1 1 1 57128.62 34769.95 2990.15 o 1 1 1 139343.45 191535.95 1568.27 o 3 1 1 23389.10 23163.12 964.76 o 5 1 1 39248.90 35552.07 561.29 o 7 1 1 461.78 401.16 164.90 o 9 1 1 4089.82 3760.79 252.94 o 11 1 1 12203.05 10630.16 357.53 o 13 1 1 25377.84 23810.35 802.02 o 15 1 1 32271.96 30439.67 971.62 o 17 1 1 2752.30 2986.05 401.64 o -18 2 1 14884.07 13078.05 642.71 o -16 2 1 47247.29 45678.25 1363.33 o -14 2 1 17282.76 17119.68 548.90 o -12 2 1 191.73 227.07 172.95 o -10 2 1 4896.90 4395.37 270.34 o -8 2 1 90011.63 89012.42 1662.45 o -6 2 1 183527.08 186375.27 3156.81 o -4 2 1 116414.52 121083.14 2333.00 o -2 2 1 74998.69 76087.83 1054.89 o 0 2 1 686.25 203.20 222.37 o 2 2 1 29932.23 31095.12 961.59 o 4 2 1 1011.34 1807.46 144.30 o 6 2 1 255533.02 264049.66 4674.53 o 8 2 1 169446.16 169859.16 3019.96 o 10 2 1 39905.57 41527.72 827.35 o 12 2 1 12907.66 13056.71 457.44 o 14 2 1 1949.90 1955.47 341.96 o 16 2 1 20158.60 19740.80 776.88 o 18 2 1 20085.90 20000.38 782.41 o -17 3 1 1641.40 836.38 270.22 o -15 3 1 22252.22 22220.25 647.43 o -13 3 1 87239.38 85876.98 1868.70 o -11 3 1 73698.74 72487.57 1589.10 o -9 3 1 83431.61 81735.01 1531.66 o -7 3 1 78257.41 83220.27 1471.98 o -5 3 1 8729.52 11068.46 369.24 o -3 3 1 256974.55 275118.22 6262.88 o -1 3 1 134630.44 132805.66 1689.37 o 1 3 1 321463.06 328185.34 6510.97 o 3 3 1 240774.45 241471.94 3791.42 o 5 3 1 115388.87 117658.21 2239.63 o 7 3 1 2271.19 2596.96 176.52 o 9 3 1 3868.42 3594.23 212.57 o 11 3 1 52170.49 51684.13 1165.56 o 13 3 1 90343.66 88389.33 1882.43 o 15 3 1 57701.29 56120.23 1603.63 o 17 3 1 14707.41 13621.16 607.52 o -18 4 1 14209.59 14960.05 676.87 o -16 4 1 16795.59 17481.29 676.52 o -14 4 1 33488.58 31476.69 845.14 o -12 4 1 2561.55 2093.05 274.96 o -10 4 1 11948.56 12630.94 350.32 o -8 4 1 16236.41 16087.36 410.85 o -6 4 1 96659.05 95715.59 1876.96 o -4 4 1 290035.44 308831.66 5565.94 o -2 4 1 43699.16 51619.72 1214.81 o 0 4 1 243.13 362.84 102.49 o 2 4 1 10000.73 13516.49 422.70 o 4 4 1 58485.45 58512.17 1204.10 o 6 4 1 231420.14 243334.36 4228.49 o 8 4 1 57136.26 56793.59 1051.70 o 10 4 1 68204.88 68029.15 1340.99 o 12 4 1 17930.33 17480.75 547.86 o 14 4 1 196.38 482.37 239.60 o 16 4 1 3866.47 3201.55 368.85 o 18 4 1 6643.46 6226.33 805.58 o -17 5 1 68.69 242.34 356.85 o -15 5 1 719.48 1539.47 296.70 o -13 5 1 21976.06 23350.24 642.21 o -11 5 1 5731.05 5890.66 469.52 o -9 5 1 7533.09 8117.50 545.05 o -7 5 1 12827.54 13469.39 371.85 o -5 5 1 5428.25 4693.14 254.65 o -3 5 1 88678.80 91045.38 2607.25 o -1 5 1 8067.50 8405.63 250.57 o 1 5 1 1555.28 1809.54 126.20 o 3 5 1 35295.97 35908.41 731.07 o 5 5 1 13626.51 14295.14 322.43 o 7 5 1 7190.22 6941.82 287.52 o 9 5 1 32.94 259.59 173.93 o 11 5 1 1479.96 735.45 216.79 o 13 5 1 11342.63 11776.93 553.92 o 15 5 1 2340.84 2791.54 403.45 o 17 5 1 63.65 359.72 286.27 o -16 6 1 648.17 425.03 373.85 o -14 6 1 723.75 841.46 246.32 o -12 6 1 1655.83 2066.11 319.39 o -10 6 1 7564.41 7472.04 287.23 o -8 6 1 9156.34 9189.26 299.07 o -6 6 1 13348.61 13601.37 374.21 o -4 6 1 27336.63 27382.23 493.27 o -2 6 1 5479.71 4547.73 227.80 o 0 6 1 9539.70 9308.86 253.69 o 2 6 1 232.02 346.83 112.20 o 4 6 1 34210.81 37676.20 783.16 o 6 6 1 1836.53 1929.96 149.25 o 8 6 1 9082.80 9026.69 295.53 o 10 6 1 15974.07 15623.97 425.28 o 12 6 1 175.38 514.94 249.59 o 14 6 1 644.72 643.65 414.08 o 16 6 1 1355.63 994.28 278.79 o -17 7 1 3374.85 3493.94 497.99 o -15 7 1 5727.24 5037.73 537.94 o -13 7 1 12894.94 12119.47 765.63 o -11 7 1 59342.63 61497.00 1442.55 o -9 7 1 22645.42 23439.96 667.43 o -7 7 1 10913.13 10876.52 286.36 o -5 7 1 1.52 118.46 144.83 o -3 7 1 4217.64 3730.95 235.63 o -1 7 1 43656.44 43000.37 1019.34 o 1 7 1 89279.50 83548.38 1359.74 o 3 7 1 100415.02 97504.44 1716.68 o 5 7 1 10797.99 10542.49 300.28 o 7 7 1 12553.04 13697.84 331.76 o 9 7 1 2430.28 2262.70 205.51 o 11 7 1 38802.13 38427.21 966.25 o 13 7 1 17452.25 15695.73 1527.27 o 15 7 1 10402.91 10139.64 591.42 o 17 7 1 21912.41 18372.49 1059.90 o -16 8 1 22983.55 22852.88 874.89 o -14 8 1 8080.97 7776.51 575.22 o -12 8 1 2839.12 2639.51 338.33 o -10 8 1 1198.75 1010.36 210.30 o -8 8 1 46194.09 46079.80 964.68 o -6 8 1 84669.27 82232.27 1767.23 o -4 8 1 81898.00 83150.05 1815.20 o -2 8 1 117270.80 113718.49 2074.50 o 0 8 1 28718.54 29434.02 921.44 o 2 8 1 12689.08 12088.34 492.84 o 4 8 1 55609.24 57648.64 1308.54 o 6 8 1 47110.04 46331.67 941.44 o 8 8 1 130186.18 130154.00 2654.34 o 10 8 1 52092.35 51634.24 1220.27 o 12 8 1 7104.20 6813.02 1111.83 o 14 8 1 281.41 232.87 233.48 o 16 8 1 2329.08 2499.46 423.58 o -15 9 1 15086.30 14712.06 1435.39 o -13 9 1 19309.86 19075.26 1125.15 o -11 9 1 48173.76 48788.21 1197.49 o -9 9 1 67007.82 67973.40 1544.71 o -7 9 1 7178.90 7273.57 356.89 o -5 9 1 3541.50 3655.52 340.31 o -3 9 1 2044.92 2084.91 390.14 o -1 9 1 66186.01 64038.95 1877.08 o 1 9 1 113302.73 108504.57 2820.82 o 3 9 1 57258.36 56367.79 1622.49 o 5 9 1 21413.43 23097.45 1139.79 o 7 9 1 18566.41 17794.83 584.49 o 9 9 1 20960.23 20770.20 636.79 o 11 9 1 30449.81 29984.26 818.32 o 13 9 1 19701.54 19283.25 784.42 o 15 9 1 25117.84 24615.37 1866.81 o -14 10 1 923.20 1379.47 527.29 o -12 10 1 1116.90 1832.19 564.57 o -10 10 1 52.50 325.20 306.78 o -8 10 1 20070.68 21897.74 738.32 o -6 10 1 14631.60 14409.23 630.46 o -4 10 1 2526.15 2436.02 314.25 o -2 10 1 26125.38 26450.14 984.00 o 0 10 1 2431.50 2661.17 330.28 o 2 10 1 9429.02 9229.92 483.98 o 4 10 1 1216.66 2130.61 304.54 o 6 10 1 1169.80 1260.91 234.72 o 8 10 1 33918.23 32934.91 1109.09 o 10 10 1 10755.61 10380.50 850.85 o 12 10 1 3337.63 3728.29 569.90 o 14 10 1 1974.91 1778.93 482.01 o -13 11 1 468.27 356.85 455.38 o -11 11 1 6.23 290.27 503.32 o -9 11 1 67.72 272.48 281.78 o -7 11 1 891.23 830.17 251.24 o -5 11 1 384.71 953.33 313.02 o -3 11 1 702.21 1615.13 304.45 o -1 11 1 1718.59 2148.69 340.07 o 1 11 1 200.94 153.45 243.81 o 3 11 1 286.19 954.05 273.69 o 5 11 1 731.49 1442.60 672.42 o 7 11 1 5079.85 4059.33 1073.22 o 9 11 1 805.41 839.43 355.20 o 11 11 1 135.79 540.74 297.93 o 13 11 1 695.88 1118.49 476.69 o -12 12 1 132.49 713.70 508.65 o -10 12 1 458.06 600.05 677.75 o -8 12 1 11117.31 10961.72 602.27 o -6 12 1 28144.87 29409.68 1021.55 o -4 12 1 20347.65 20991.63 1720.34 o -2 12 1 9599.46 9507.01 513.91 o 0 12 1 76.48 336.85 311.21 o 2 12 1 3405.97 4186.31 392.40 o 4 12 1 10331.27 10295.87 522.79 o 6 12 1 29941.36 30017.61 861.94 o 8 12 1 22643.33 24144.61 937.76 o 10 12 1 3836.58 3922.04 426.09 o 12 12 1 6641.77 8069.09 804.25 o -11 13 1 31117.31 31360.76 1162.37 o -9 13 1 28145.52 27102.46 1126.48 o -7 13 1 14154.49 14346.20 684.01 o -5 13 1 311.16 537.10 307.09 o -3 13 1 9408.67 10617.03 569.57 o -1 13 1 42225.09 43164.99 1321.77 o 1 13 1 43359.69 43072.24 1385.80 o 3 13 1 52138.92 53140.96 1617.81 o 5 13 1 32264.73 31903.28 891.08 o 7 13 1 1092.68 1568.77 876.15 o 9 13 1 9361.61 10130.76 617.64 o 11 13 1 9674.43 9697.71 570.61 o -10 14 1 5529.53 6252.88 758.97 o -8 14 1 10159.04 9803.65 575.23 o -6 14 1 43984.09 46568.54 1464.01 o -4 14 1 78077.95 77384.15 2272.86 o -2 14 1 25669.85 26430.98 968.53 o 0 14 1 5315.47 5627.25 439.85 o 2 14 1 163.18 509.67 316.59 o 4 14 1 26565.33 26869.02 981.96 o 6 14 1 39048.83 38544.14 1320.31 o 8 14 1 20834.69 20288.86 903.58 o -7 15 1 6974.23 7411.21 1162.43 o -5 15 1 361.80 750.63 326.82 o -3 15 1 11231.76 11269.69 1147.78 o -1 15 1 18364.72 18711.92 804.84 o 1 15 1 21325.98 22059.60 865.06 o 3 15 1 39728.48 38268.54 1314.96 o 5 15 1 8959.18 8860.02 592.48 o 7 15 1 33.78 268.28 321.46 o -4 16 1 3427.99 3023.85 383.57 o -2 16 1 2100.57 2308.13 434.08 o 0 16 1 716.13 791.84 353.99 o 2 16 1 711.69 1260.22 397.99 o 4 16 1 1896.46 2532.57 692.40 o -18 0 2 15392.12 15600.24 929.41 o -16 0 2 4800.04 4689.66 556.58 o -14 0 2 38479.90 35998.75 1154.10 o -12 0 2 35709.18 36549.64 1070.18 o -10 0 2 243936.22 240469.30 6093.25 o -8 0 2 370958.06 369770.88 9240.90 o -6 0 2 30219.63 28783.81 1005.23 o -4 0 2 72758.89 76935.83 4093.83 o -2 0 2 688.61 3558.70 377.09 o 0 0 2 542834.06 50334.59 149.13 o 2 0 2 435776.50 391886.09 11396.43 o 4 0 2 141124.25 143863.92 2662.20 o 6 0 2 206488.92 199337.00 6030.56 o 8 0 2 4667.77 5340.39 317.97 o 10 0 2 18597.71 18285.27 1350.17 o 12 0 2 46107.80 46883.27 1864.15 o 14 0 2 42393.00 40473.27 1699.04 o 16 0 2 36452.54 34614.52 1555.23 o 18 0 2 8310.84 8737.52 782.94 o -19 1 2 11322.40 12388.58 929.41 o -17 1 2 42815.39 41561.21 1259.35 o -15 1 2 48542.95 49277.85 1384.95 o -13 1 2 24177.58 24013.94 593.14 o -11 1 2 27262.49 27801.47 757.23 o -9 1 2 32961.79 33785.98 635.32 o -7 1 2 201838.30 209226.06 3241.30 o -5 1 2 106724.31 114921.78 1886.45 o -3 1 2 155313.69 168343.05 3118.56 o -1 1 2 376022.28 378970.41 6302.76 o 1 1 2 175254.20 186059.73 2321.79 o 3 1 2 82276.02 84168.38 1384.29 o 5 1 2 69789.25 75846.94 1541.36 o 7 1 2 137416.89 135454.33 2729.09 o 9 1 2 130836.81 122214.31 1981.28 o 11 1 2 71700.52 68078.10 2242.86 o 13 1 2 671.86 375.91 379.49 o 15 1 2 1409.37 1497.19 356.85 o 17 1 2 3106.73 3082.98 362.19 o -18 2 2 939.70 650.81 296.51 o -16 2 2 2835.40 2927.30 340.07 o -14 2 2 1620.48 2140.84 588.71 o -12 2 2 20203.57 21139.72 616.78 o -10 2 2 62347.05 62337.23 1336.66 o -8 2 2 29633.80 29542.06 595.95 o -6 2 2 255.59 302.29 175.93 o -4 2 2 4.33 103.00 180.71 o -2 2 2 73389.46 81976.73 809.49 o 0 2 2 22090.87 18145.56 1054.44 o 2 2 2 44476.79 43266.42 416.79 o 4 2 2 20146.59 22957.17 565.76 o 6 2 2 444.48 530.85 155.03 o 8 2 2 2234.48 2037.00 230.24 o 10 2 2 2498.50 2665.69 217.94 o 12 2 2 41487.84 42991.39 1008.35 o 14 2 2 5741.22 5765.80 397.52 o 16 2 2 5196.27 5475.73 394.23 o 18 2 2 11023.53 12004.01 599.65 o -17 3 2 63.26 405.83 329.87 o -15 3 2 434.87 469.12 248.54 o -13 3 2 220.46 319.57 386.14 o -11 3 2 447.92 345.13 185.49 o -9 3 2 26.17 47.94 266.31 o -7 3 2 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