# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_II _shelx_title ' jk0308 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 472.96 _exptl_crystal_F_000 1188.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3404 _cell_length_b 12.8356 _cell_length_c 14.1208 _cell_angle_alpha 81.697 _cell_angle_beta 86.204 _cell_angle_gamma 71.777 _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 3260.28 1557.85 819.24 o 3 0 0 5595.72 5562.20 141.05 o 4 0 0 16523.90 15887.34 387.22 o 5 0 0 12276.58 11998.99 299.63 o 6 0 0 978.90 1059.48 43.58 o 7 0 0 2391.08 2299.25 78.36 o 8 0 0 365.15 380.30 34.10 o 9 0 0 1697.27 1664.33 61.42 o 10 0 0 1761.52 1722.67 75.21 o 11 0 0 7603.44 7533.20 219.11 o 12 0 0 73.03 77.51 45.69 o 13 0 0 1519.96 1446.61 166.46 o -13 1 0 143.80 243.15 238.16 o -12 1 0 1835.77 1936.64 100.96 o -11 1 0 306.29 322.42 36.82 o -10 1 0 521.38 551.86 41.76 o -9 1 0 9837.24 9634.80 283.75 o -8 1 0 10509.27 10574.76 329.56 o -7 1 0 321.39 325.84 29.65 o -6 1 0 1917.53 1951.86 62.76 o -5 1 0 39.05 53.08 16.96 o -4 1 0 35460.75 33721.17 887.11 o -3 1 0 88960.61 86585.13 2595.32 o -2 1 0 2662.87 2538.12 223.88 o -1 1 0 9563.46 2993.87 2492.41 o 2 1 0 375.51 348.60 139.15 o 3 1 0 834.70 895.27 37.74 o 4 1 0 19272.03 19077.35 463.17 o 5 1 0 8580.37 8440.50 214.34 o 6 1 0 961.37 977.09 43.50 o 7 1 0 34372.29 34485.05 837.25 o 8 1 0 38738.94 39231.64 778.09 o 9 1 0 8181.35 8556.31 193.94 o 10 1 0 2973.97 3117.16 108.93 o 11 1 0 0.37 8.52 46.58 o 12 1 0 10276.79 10389.84 416.54 o 13 1 0 8392.22 7905.65 345.20 o 14 1 0 1038.76 1000.17 390.84 o -13 2 0 130.33 38.63 71.09 o -12 2 0 148.96 240.92 93.80 o -11 2 0 3729.62 3241.36 337.87 o -10 2 0 276.22 174.52 56.87 o -9 2 0 5068.44 3960.82 629.74 o -8 2 0 8090.49 6152.03 1000.36 o -7 2 0 124.92 96.01 51.19 o -6 2 0 7294.25 6459.28 317.34 o -5 2 0 29900.07 28343.01 619.60 o -4 2 0 14035.14 13122.34 272.26 o -3 2 0 1169.57 981.93 43.02 o -2 2 0 40.77 96.25 30.00 o -1 2 0 269.79 305.53 35.90 o 0 2 0 21881.54 6326.52 3623.39 o 1 2 0 2709.49 2263.80 517.85 o 2 2 0 65630.80 56827.22 7484.49 o 3 2 0 721.69 727.53 35.24 o 4 2 0 122002.05 126506.88 3286.13 o 5 2 0 64204.45 65544.40 1730.24 o 6 2 0 7221.82 7136.54 210.42 o 7 2 0 955.31 2275.12 202.54 o 8 2 0 617.07 570.30 43.49 o 9 2 0 7184.61 7579.71 183.78 o 10 2 0 0.36 24.43 35.85 o 11 2 0 4318.32 4622.87 142.83 o 12 2 0 153.80 179.29 52.97 o 13 2 0 802.42 1118.59 155.41 o 14 2 0 788.14 835.41 136.23 o -12 3 0 3810.87 3666.98 246.67 o -11 3 0 2703.23 2545.10 114.19 o -10 3 0 370.72 360.69 30.53 o -9 3 0 3553.26 3500.09 102.54 o -8 3 0 18177.85 17228.70 432.78 o -7 3 0 4170.62 3980.58 94.08 o -6 3 0 611.12 558.27 18.92 o -5 3 0 3004.94 2595.55 196.83 o -4 3 0 296.07 373.54 59.52 o -3 3 0 12022.09 11720.81 386.10 o -2 3 0 8047.96 7703.47 145.95 o -1 3 0 16917.66 16354.94 826.49 o 0 3 0 4.87 64.27 11.33 o 1 3 0 145.26 161.59 22.35 o 2 3 0 14118.15 13947.28 268.80 o 3 3 0 23684.04 22904.81 507.01 o 4 3 0 18029.26 17977.99 445.53 o 5 3 0 1192.13 1098.91 62.14 o 6 3 0 2636.03 2576.85 94.09 o 7 3 0 55951.43 53894.59 1290.45 o 8 3 0 65684.92 67473.67 1543.46 o 9 3 0 96.09 79.74 29.21 o 10 3 0 3818.04 3985.38 120.99 o 11 3 0 43.80 26.51 39.42 o 12 3 0 230.01 217.47 53.62 o 13 3 0 10.18 36.68 59.49 o 14 3 0 1469.89 1692.27 254.39 o -12 4 0 773.13 943.04 240.44 o -11 4 0 2708.20 3140.10 421.57 o -10 4 0 1217.59 1345.33 287.49 o -9 4 0 1563.49 1723.22 175.07 o -8 4 0 40.90 217.09 104.58 o -7 4 0 28927.78 26567.07 968.44 o -6 4 0 28414.73 26269.90 759.31 o -5 4 0 587.01 589.36 52.89 o -4 4 0 6687.17 6096.93 186.47 o -3 4 0 11711.66 11053.31 315.38 o -2 4 0 46227.08 45938.49 800.54 o -1 4 0 99213.66 99493.95 4814.91 o 0 4 0 30745.66 29834.06 527.81 o 1 4 0 11838.03 11801.07 228.97 o 2 4 0 8243.04 8624.89 183.31 o 3 4 0 12935.91 12428.00 286.40 o 4 4 0 57157.34 58285.13 1386.13 o 5 4 0 25975.34 26547.98 655.21 o 6 4 0 17962.66 17846.87 444.00 o 7 4 0 8683.72 8588.41 222.46 o 8 4 0 525.04 455.36 31.63 o 9 4 0 1855.44 1836.19 60.85 o 10 4 0 28.67 122.99 76.96 o 11 4 0 307.16 266.02 48.57 o 12 4 0 45.73 3.84 42.63 o 13 4 0 830.02 960.73 116.66 o 14 4 0 1919.46 2047.29 174.44 o -11 5 0 1844.52 1984.91 266.33 o -10 5 0 14609.34 15341.37 952.12 o -9 5 0 5890.09 5890.40 276.27 o -8 5 0 1862.05 1898.26 236.55 o -7 5 0 2699.62 2602.75 138.28 o -6 5 0 6.44 20.37 59.27 o -5 5 0 4340.30 4317.93 241.43 o -4 5 0 8787.41 9118.43 276.57 o -3 5 0 0.16 41.01 27.76 o -2 5 0 5710.66 5616.71 111.20 o -1 5 0 16056.10 15637.03 711.39 o 0 5 0 1392.11 1498.95 40.01 o 1 5 0 3852.22 3719.36 80.73 o 2 5 0 2706.43 2933.67 71.62 o 3 5 0 10557.04 10866.10 258.78 o 4 5 0 312.11 276.67 33.86 o 5 5 0 735.95 631.83 38.93 o 6 5 0 26804.69 27333.13 669.59 o 7 5 0 14792.41 15259.85 393.98 o 8 5 0 5840.78 5706.54 143.74 o 9 5 0 7609.20 7273.18 156.16 o 10 5 0 2026.46 1936.76 71.59 o 11 5 0 21009.15 21305.69 499.77 o 12 5 0 38404.90 39017.38 975.18 o 13 5 0 5812.91 6319.21 290.07 o 14 5 0 423.74 494.64 106.08 o -11 6 0 4588.00 5480.49 679.36 o -10 6 0 8.65 18.66 132.35 o -9 6 0 6087.27 5838.59 475.08 o -8 6 0 5574.34 5437.85 252.60 o -7 6 0 8626.90 8264.73 397.74 o -6 6 0 7426.03 7390.74 324.14 o -5 6 0 3990.94 3777.11 131.77 o -4 6 0 7558.08 7499.48 235.26 o -3 6 0 2106.23 2080.03 84.04 o -2 6 0 11816.58 11563.35 204.84 o -1 6 0 1.97 17.67 21.54 o 0 6 0 693.01 842.22 29.07 o 1 6 0 542.24 569.98 26.63 o 2 6 0 5030.95 4921.65 106.95 o 3 6 0 15632.80 14925.41 317.16 o 4 6 0 4926.43 5007.27 129.08 o 5 6 0 4128.80 4098.98 112.87 o 6 6 0 25080.62 24773.02 621.11 o 7 6 0 1001.04 998.61 83.54 o 8 6 0 14869.95 14736.60 352.59 o 9 6 0 5172.66 5283.50 137.93 o 10 6 0 2078.22 1963.56 84.79 o 11 6 0 3515.10 3241.15 122.70 o 12 6 0 2140.11 1897.30 107.36 o 13 6 0 2260.19 2159.31 172.01 o 14 6 0 80.93 186.54 133.55 o -10 7 0 6634.65 6912.26 714.46 o -9 7 0 2717.65 2730.61 252.91 o -8 7 0 1376.70 1509.90 192.32 o -7 7 0 345.80 415.07 95.84 o -6 7 0 5504.97 5118.16 241.04 o -5 7 0 1047.04 1137.29 111.63 o -4 7 0 2434.29 2493.30 127.48 o -3 7 0 2098.15 2150.44 46.83 o -2 7 0 55.97 68.37 15.46 o -1 7 0 1.97 5.78 19.72 o 0 7 0 14008.08 13902.82 260.65 o 1 7 0 58537.09 60174.40 1125.56 o 2 7 0 14882.34 15644.53 308.49 o 3 7 0 8640.16 8753.42 194.24 o 4 7 0 7029.88 6875.47 173.21 o 5 7 0 1395.31 1439.06 58.82 o 6 7 0 23481.56 24193.74 545.60 o 7 7 0 17448.46 17071.98 407.04 o 8 7 0 1270.37 1223.80 69.64 o 9 7 0 615.50 566.51 68.24 o 10 7 0 1157.20 1098.24 66.16 o 11 7 0 493.08 545.14 63.68 o 12 7 0 1512.17 1581.80 100.93 o 13 7 0 2234.07 2114.50 191.10 o 14 7 0 6287.12 5360.95 469.72 o -9 8 0 462.96 862.49 209.09 o -8 8 0 3810.18 3778.57 298.30 o -7 8 0 14046.22 15044.58 910.79 o -6 8 0 533.45 1207.81 611.58 o -5 8 0 1670.71 1697.94 129.94 o -4 8 0 8648.18 8681.53 305.19 o -3 8 0 43793.60 43188.07 710.33 o -2 8 0 69008.09 69038.18 1068.22 o -1 8 0 4118.28 4128.19 83.75 o 0 8 0 3870.77 3839.54 79.98 o 1 8 0 1588.70 1587.73 44.06 o 2 8 0 2029.99 2026.50 65.42 o 3 8 0 8078.80 7982.41 153.82 o 4 8 0 6054.63 6397.61 150.67 o 5 8 0 387.75 443.59 45.72 o 6 8 0 16.50 -2.25 47.14 o 7 8 0 13.01 -44.79 44.79 o 8 8 0 8468.58 8548.72 265.26 o 9 8 0 3531.20 3374.68 134.95 o 10 8 0 4098.14 4093.35 151.01 o 11 8 0 5305.55 5347.72 186.52 o 12 8 0 58.66 184.70 84.57 o 13 8 0 1668.91 1520.43 153.25 o 14 8 0 4363.73 4328.53 478.66 o -8 9 0 93.78 281.45 142.99 o -7 9 0 660.16 570.67 138.87 o -6 9 0 9496.51 9520.49 484.77 o -5 9 0 3267.14 3442.95 197.90 o -4 9 0 3489.73 3640.13 239.97 o -3 9 0 4792.66 4656.43 115.09 o -2 9 0 2289.28 2263.66 62.51 o -1 9 0 2753.88 2841.15 72.13 o 0 9 0 60.62 89.84 26.06 o 1 9 0 236.02 241.13 28.09 o 2 9 0 17.90 20.66 23.37 o 3 9 0 4364.16 4264.29 93.92 o 4 9 0 5388.63 5399.60 124.10 o 5 9 0 59030.63 59186.00 1136.23 o 6 9 0 29856.99 30116.32 613.27 o 7 9 0 2539.61 2407.21 113.09 o 8 9 0 60.22 26.54 54.64 o 9 9 0 1484.15 1464.51 105.25 o 10 9 0 9952.03 10098.62 346.82 o 11 9 0 10243.28 9982.47 394.49 o 12 9 0 2232.40 2192.47 163.97 o 13 9 0 2288.28 2429.28 244.65 o -7 10 0 4939.06 5960.22 808.54 o -6 10 0 95.94 254.59 126.58 o -5 10 0 3879.93 4025.26 256.99 o -4 10 0 539.76 755.52 105.45 o -3 10 0 621.25 621.22 31.30 o -2 10 0 209.29 238.32 31.57 o -1 10 0 710.25 764.29 47.30 o 0 10 0 3061.76 2962.97 80.93 o 1 10 0 9330.22 9343.17 208.14 o 2 10 0 33721.72 33656.71 671.59 o 3 10 0 7254.77 8076.54 179.64 o 4 10 0 36.58 156.34 35.03 o 5 10 0 37.47 49.38 39.08 o 6 10 0 322.53 297.30 51.18 o 7 10 0 1038.70 858.05 68.51 o 8 10 0 1825.72 1694.35 126.51 o 9 10 0 4239.49 4045.18 160.35 o 10 10 0 371.43 439.39 55.55 o 11 10 0 1159.19 1277.90 96.06 o 12 10 0 1723.16 2100.35 247.13 o 13 10 0 2146.52 1607.45 248.39 o -6 11 0 698.78 703.40 177.18 o -5 11 0 1213.07 1023.47 174.19 o -4 11 0 1208.26 1278.37 134.88 o -3 11 0 2420.72 2346.52 84.30 o -2 11 0 210.65 226.34 42.83 o -1 11 0 314.98 344.15 36.17 o 0 11 0 15096.52 14997.55 317.46 o 1 11 0 15329.78 15647.19 353.28 o 2 11 0 7.34 10.44 33.41 o 3 11 0 4510.47 4350.80 120.76 o 4 11 0 9201.61 9303.88 221.71 o 5 11 0 31411.19 31823.40 689.42 o 6 11 0 10917.13 10821.16 360.94 o 7 11 0 2519.23 2602.70 110.06 o 8 11 0 1906.77 1904.92 106.52 o 9 11 0 1372.42 1408.61 125.21 o 10 11 0 1795.73 1623.91 134.01 o 11 11 0 477.77 304.92 151.32 o 12 11 0 1435.02 1480.27 217.90 o -4 12 0 5613.32 6108.09 643.49 o -3 12 0 20308.41 22060.14 2006.55 o -2 12 0 5939.26 5791.37 185.09 o -1 12 0 319.91 289.57 40.65 o 0 12 0 761.33 755.48 49.56 o 1 12 0 7683.55 7568.53 176.35 o 2 12 0 13330.72 12927.55 282.65 o 3 12 0 0.94 20.33 35.48 o 4 12 0 7859.00 7981.51 205.50 o 5 12 0 966.86 967.63 63.62 o 6 12 0 632.13 657.37 49.53 o 7 12 0 26.31 42.16 87.36 o 8 12 0 207.91 255.44 77.14 o 9 12 0 77.44 61.91 55.28 o 10 12 0 14.35 -105.57 117.36 o 11 12 0 40.76 136.81 240.40 o 12 12 0 8768.26 8728.60 925.93 o -3 13 0 577.54 566.92 133.29 o -2 13 0 1924.66 1971.90 202.66 o -1 13 0 3766.70 3442.56 171.68 o 0 13 0 529.58 549.62 50.81 o 1 13 0 3627.58 3629.71 119.81 o 2 13 0 44.78 72.52 46.30 o 3 13 0 14.23 17.38 40.34 o 4 13 0 8862.50 8936.45 397.31 o 5 13 0 10077.99 10002.79 352.85 o 6 13 0 1974.03 2074.30 100.60 o 7 13 0 1639.14 1497.26 100.64 o 8 13 0 1102.89 1234.60 178.59 o 9 13 0 22312.76 21676.33 1401.06 o 10 13 0 18610.87 18495.52 1856.51 o -1 14 0 225.84 286.16 147.27 o 0 14 0 665.29 639.11 118.52 o 1 14 0 3458.08 3373.83 202.44 o 2 14 0 1213.41 1128.94 72.29 o 3 14 0 788.47 915.85 88.59 o 4 14 0 2421.65 2402.18 118.42 o 5 14 0 19.81 64.03 62.99 o 6 14 0 2780.98 2702.15 202.06 o 7 14 0 63.85 74.11 61.33 o 8 14 0 4017.69 4522.66 554.55 o 9 14 0 1752.17 1584.31 184.48 o 3 15 0 16.93 33.30 94.54 o 4 15 0 6086.19 6084.85 396.83 o 5 15 0 7279.62 7096.52 582.81 o 6 15 0 89.18 105.50 73.36 o -9 -14 1 4174.27 3557.96 432.45 o -8 -14 1 477.32 510.65 124.69 o -7 -14 1 694.43 710.58 106.67 o -6 -14 1 19.94 -5.85 58.97 o -5 -14 1 1030.81 975.15 76.31 o -4 -14 1 308.07 255.74 59.81 o -3 -14 1 1428.79 1536.77 129.97 o -2 -14 1 28.35 74.61 52.94 o -1 -14 1 89.11 -8.82 58.44 o 0 -14 1 638.32 647.21 96.47 o -10 -13 1 6895.94 6602.31 701.09 o -9 -13 1 25.48 -33.77 103.42 o -8 -13 1 4189.33 3949.97 505.21 o -7 -13 1 4440.70 4329.77 286.30 o -6 -13 1 10598.08 10591.27 569.91 o -5 -13 1 11549.76 11868.63 485.54 o -4 -13 1 488.38 455.99 60.62 o -3 -13 1 43.39 19.77 51.98 o -2 -13 1 870.10 848.04 62.49 o -1 -13 1 960.54 1022.82 72.80 o 0 -13 1 10701.46 10895.01 467.92 o 1 -13 1 3141.04 3217.54 165.50 o 2 -13 1 903.18 885.63 105.48 o -11 -12 1 2904.77 2858.04 356.43 o -10 -12 1 5150.81 5036.06 327.88 o -9 -12 1 11631.99 11675.68 774.41 o -8 -12 1 4334.17 4030.64 387.35 o -7 -12 1 3.92 24.46 93.45 o -6 -12 1 560.06 649.91 109.72 o -5 -12 1 5244.38 5149.01 154.54 o -4 -12 1 84.12 77.34 36.93 o -3 -12 1 4874.80 5065.00 135.80 o -2 -12 1 658.80 594.73 45.37 o -1 -12 1 251.66 297.06 109.34 o 0 -12 1 0.69 -28.58 38.25 o 1 -12 1 2408.54 2540.83 131.99 o 2 -12 1 11632.89 10867.80 423.06 o 3 -12 1 1796.21 1741.27 230.21 o 4 -12 1 51.48 158.23 128.35 o -12 -11 1 222.19 96.39 346.29 o -11 -11 1 1282.87 1180.50 200.67 o -10 -11 1 353.00 387.12 165.71 o -9 -11 1 5931.16 5401.96 314.81 o -8 -11 1 5671.04 5646.30 233.64 o -7 -11 1 733.21 740.71 124.64 o -6 -11 1 10351.62 10249.65 379.39 o -5 -11 1 1258.21 1185.57 55.94 o -4 -11 1 71.18 177.79 55.56 o -3 -11 1 1154.93 1183.88 54.12 o -2 -11 1 21685.80 22184.40 463.57 o -1 -11 1 25199.44 25739.79 524.78 o 0 -11 1 4238.77 4253.45 104.46 o 1 -11 1 503.81 597.02 58.72 o 2 -11 1 3473.96 3483.19 126.41 o 3 -11 1 3.56 13.70 18.80 o 4 -11 1 9757.64 10559.76 768.48 o 5 -11 1 5703.31 5901.29 537.56 o 6 -11 1 465.73 391.75 131.04 o -13 -10 1 1280.82 1429.35 258.92 o -12 -10 1 1381.14 1202.22 185.35 o -11 -10 1 310.73 517.00 114.96 o -10 -10 1 4870.63 5111.84 296.81 o -9 -10 1 7052.66 7102.70 341.15 o -8 -10 1 320.56 245.04 64.19 o -7 -10 1 3.97 -53.07 53.07 o -6 -10 1 242.62 189.77 34.13 o -5 -10 1 11075.30 10623.64 268.30 o -4 -10 1 17.16 158.23 75.20 o -3 -10 1 10990.97 11223.42 257.35 o -2 -10 1 1314.38 1401.76 51.65 o -1 -10 1 4253.83 4432.22 108.97 o 0 -10 1 2734.57 2579.57 70.30 o 1 -10 1 34.67 52.02 27.78 o 2 -10 1 2653.29 2796.31 87.84 o 3 -10 1 385.14 386.81 22.55 o 4 -10 1 560.63 472.99 91.82 o 5 -10 1 467.84 347.64 99.18 o 6 -10 1 5142.71 6052.18 543.67 o 7 -10 1 448.32 537.10 159.25 o -13 -9 1 343.67 62.48 129.04 o -12 -9 1 761.79 465.78 178.94 o -11 -9 1 2163.49 2221.12 186.99 o -10 -9 1 2.48 -58.26 58.26 o -9 -9 1 1211.08 1397.89 98.24 o -8 -9 1 7546.22 7341.61 240.21 o -7 -9 1 40630.03 39923.54 1088.65 o -6 -9 1 54022.85 52116.57 1019.40 o -5 -9 1 2855.63 2883.05 85.84 o -4 -9 1 15502.88 15497.02 418.38 o -3 -9 1 9234.32 9108.03 185.78 o -2 -9 1 1967.68 1901.60 54.64 o -1 -9 1 4432.40 4366.35 88.38 o 0 -9 1 42.02 14.77 25.90 o 1 -9 1 1337.32 1371.22 47.19 o 2 -9 1 5377.21 5282.20 246.83 o 3 -9 1 6273.73 6107.02 147.82 o 4 -9 1 612.37 784.57 97.78 o 5 -9 1 1503.39 1346.31 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