# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_kazan _shelx_title ' blb in P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 299.76 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.8400 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.4260 _cell_length_b 7.1350 _cell_length_c 25.5140 _cell_angle_alpha 98.172 _cell_angle_beta 90.916 _cell_angle_gamma 89.964 _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 52.95 691.09 48.96 o 1 0 0 52.95 528.28 45.39 o -1 0 0 52.95 771.57 43.55 o -2 0 0 4.20 190.81 42.12 o 2 0 0 4.20 -43.53 60.86 o 2 0 0 4.20 135.80 60.97 o -3 0 0 301.77 566.79 71.40 o 3 0 0 301.77 497.87 82.13 o 3 0 0 301.77 571.66 88.85 o 4 0 0 44493.91 53195.41 2462.46 o 4 0 0 44493.91 54463.59 2415.95 o -4 0 0 44493.91 51234.64 2340.32 o 5 0 0 5.40 167.96 108.94 o 5 0 0 5.40 142.08 94.21 o -5 0 0 5.40 157.78 76.67 o -6 0 0 1903.22 2797.77 193.56 o 6 0 0 1903.22 2754.26 209.51 o 6 0 0 1903.22 3099.50 202.24 o -6 1 0 86.54 65.85 78.84 o 6 -1 0 86.54 71.15 102.45 o 5 -1 0 1786.62 1486.04 121.97 o 5 -1 0 1786.62 1224.94 141.94 o -5 1 0 1786.62 1189.24 115.35 o 4 -1 0 1474.96 1794.57 145.31 o 4 -1 0 1474.96 1981.11 138.69 o -4 1 0 1474.96 1763.42 124.04 o -3 1 0 368.24 433.02 64.91 o 3 -1 0 368.24 362.47 79.97 o 3 -1 0 368.24 346.98 71.95 o 2 -1 0 76.74 10.72 52.42 o 2 -1 0 76.74 39.86 43.54 o 1 -1 0 4680.67 3905.22 192.13 o 1 -1 0 4680.67 4045.50 187.93 o -1 1 0 4680.67 3794.67 190.69 o 0 -1 0 378.45 207.62 28.88 o 0 -1 0 378.45 150.94 21.94 o 1 1 0 3689.01 2697.54 155.86 o -1 -1 0 3689.01 3294.99 145.84 o 2 1 0 42.45 109.28 56.86 o -2 -1 0 42.45 150.11 46.24 o 2 1 0 42.45 70.40 54.26 o 3 1 0 1575.75 1847.82 125.55 o -3 -1 0 1575.75 1758.00 112.62 o 3 1 0 1575.75 1645.38 127.72 o 4 1 0 51.72 340.48 108.19 o 4 1 0 51.72 378.93 105.16 o -4 -1 0 51.72 442.28 88.37 o -5 -1 0 41.09 184.32 90.10 o 5 1 0 41.09 14.40 103.64 o 5 1 0 41.09 74.40 101.47 o 6 1 0 258.71 228.77 102.68 o 6 1 0 258.71 388.43 139.30 o -6 -1 0 258.71 363.51 112.32 o 6 -2 0 3907.08 3691.79 250.47 o -6 2 0 3907.08 3667.88 225.14 o -5 2 0 228.88 595.42 91.31 o 5 -2 0 228.88 714.14 129.98 o -4 2 0 542.67 511.94 81.49 o 4 -2 0 542.67 515.08 109.89 o 3 -2 0 20129.77 25302.49 1168.55 o -2 2 0 25783.87 31609.51 1436.56 o 2 -2 0 25783.87 31100.40 1396.61 o 2 -2 0 25783.87 31657.69 1431.63 o -1 2 0 5203.05 5240.58 267.58 o 1 -2 0 5203.05 5542.16 263.73 o 1 -2 0 5203.05 5533.14 255.92 o 0 -2 0 588.02 354.33 40.26 o -1 -2 0 6694.18 6160.37 298.06 o -1 -2 0 6694.18 6414.11 291.87 o 2 2 0 14639.54 12960.03 654.53 o -2 -2 0 14639.54 13984.37 620.64 o -2 -2 0 14639.54 14193.94 634.85 o -3 -2 0 16187.84 17541.88 793.71 o 3 2 0 16187.84 17461.88 838.88 o -4 -2 0 719.42 890.25 112.95 o 4 2 0 719.42 843.32 111.65 o 4 2 0 719.42 884.40 129.75 o 5 2 0 1572.82 2567.82 197.98 o -5 -2 0 1572.82 3225.13 193.64 o 5 2 0 1572.82 2761.68 203.52 o -6 -2 0 3232.75 2452.59 187.29 o 6 2 0 3232.75 2521.58 194.03 o 6 -3 0 761.17 1260.87 157.03 o -6 3 0 761.17 1339.76 124.52 o -5 3 0 792.28 828.81 101.01 o 5 -3 0 792.28 900.34 144.26 o -4 3 0 449.88 776.66 102.93 o 4 -3 0 449.88 947.53 127.42 o 3 -3 0 2293.15 2565.07 165.83 o -3 3 0 2293.15 2542.03 154.96 o 3 -3 0 2293.15 2248.18 163.77 o 2 -3 0 2628.93 3140.27 190.99 o -2 3 0 2628.93 3691.36 193.71 o 2 -3 0 2628.93 3833.05 194.91 o 1 -3 0 4178.05 4839.40 239.18 o 1 -3 0 4178.05 4680.89 230.33 o -1 3 0 4178.05 4647.12 241.04 o 0 -3 0 172.50 234.33 45.93 o 0 -3 0 172.50 286.11 63.81 o 0 3 0 172.50 229.45 57.31 o 1 3 0 1598.33 908.37 90.10 o 1 3 0 1598.33 1181.05 84.77 o -1 -3 0 1598.33 1304.84 80.21 o -1 -3 0 1598.33 1230.93 90.31 o -2 -3 0 923.59 1530.18 93.83 o -2 -3 0 923.59 1277.21 88.84 o 2 3 0 923.59 1019.25 104.46 o -3 -3 0 1010.80 1156.80 88.93 o -3 -3 0 1010.80 947.59 100.11 o 3 3 0 1010.80 1160.17 124.51 o -4 -3 0 1289.33 1405.85 113.89 o -4 -3 0 1289.33 1209.63 115.52 o 4 3 0 1289.33 1361.81 142.63 o -5 -3 0 1018.34 1045.29 123.91 o -5 -3 0 1018.34 1270.78 165.22 o 5 3 0 1018.34 1163.45 153.07 o -6 -3 0 442.04 580.03 148.64 o -6 -3 0 442.04 683.59 123.61 o 6 3 0 442.04 485.23 130.00 o 5 -4 0 262.56 329.61 123.59 o -5 4 0 262.56 453.85 101.49 o 4 -4 0 8854.03 9489.97 489.11 o -4 4 0 8854.03 9635.06 476.97 o 3 -4 0 224.67 125.44 88.50 o 3 -4 0 224.67 335.15 105.29 o -3 4 0 224.67 326.05 88.28 o 2 -4 0 9325.70 8896.71 432.27 o -2 4 0 9325.70 9121.74 439.85 o 2 -4 0 9325.70 8557.95 425.90 o 1 -4 0 397.87 383.40 78.46 o 1 -4 0 397.87 374.84 66.97 o 0 -4 0 1690.93 2436.07 140.57 o 0 -4 0 1690.93 2767.94 154.58 o 0 4 0 1690.93 2403.26 151.00 o 1 4 0 1525.78 2195.34 126.93 o 1 4 0 1525.78 1557.31 126.07 o -1 -4 0 1525.78 2026.50 116.94 o -1 -4 0 1525.78 1849.18 134.43 o -2 -4 0 28525.26 29284.45 1345.32 o 2 4 0 28525.26 30436.86 1423.46 o -2 -4 0 28525.26 31135.69 1385.81 o -3 -4 0 261.84 210.48 70.52 o -3 -4 0 261.84 189.25 65.32 o 3 4 0 261.84 144.40 97.60 o -4 -4 0 603.58 1542.92 132.10 o 4 4 0 603.58 1328.14 144.45 o -4 -4 0 603.58 1128.52 110.32 o -5 -4 0 655.41 937.77 142.28 o 5 4 0 655.41 940.37 149.22 o -5 -4 0 655.41 928.34 126.68 o 5 -5 0 304.97 900.37 152.30 o -5 5 0 304.97 1105.63 119.48 o 4 -5 0 356.40 543.60 133.90 o -4 5 0 356.40 547.50 112.01 o 3 -5 0 4590.56 4490.08 266.68 o 3 -5 0 4590.56 4623.37 265.60 o -3 5 0 4590.56 4873.39 266.68 o -2 5 0 2931.34 3949.68 221.79 o 2 -5 0 2931.34 3416.63 213.09 o 2 -5 0 2931.34 3616.89 212.00 o 1 -5 0 651.88 772.84 104.92 o -1 5 0 651.88 1309.71 115.11 o 1 -5 0 651.88 966.75 97.23 o 0 -5 0 1010.94 1010.15 92.30 o 0 5 0 1010.94 1225.32 112.03 o 0 -5 0 1010.94 1196.91 114.75 o -1 -5 0 8900.41 8486.77 434.08 o 1 5 0 8900.41 9199.82 437.04 o 1 5 0 8900.41 8679.41 434.63 o -1 -5 0 8900.41 8577.82 410.60 o -2 -5 0 5996.00 6694.92 330.12 o -2 -5 0 5996.00 6471.02 353.16 o 2 5 0 5996.00 6509.78 355.78 o 2 5 0 5996.00 7403.42 348.14 o -3 -5 0 285.68 750.81 103.89 o 3 5 0 285.68 829.78 128.04 o -3 -5 0 285.68 757.09 96.30 o -4 -5 0 237.54 136.91 91.31 o 4 5 0 237.54 434.03 122.51 o -4 -5 0 237.54 281.52 87.09 o -5 -5 0 4290.25 4210.47 256.96 o -5 -5 0 4290.25 4583.25 272.84 o 5 5 0 4290.25 4676.55 284.58 o 4 -6 0 4547.86 4302.01 296.00 o 4 -6 0 4547.86 4983.01 290.78 o -4 6 0 4547.86 4897.07 287.85 o -3 6 0 373.80 408.31 105.52 o 3 -6 0 373.80 339.19 113.97 o 3 -6 0 373.80 446.77 108.87 o -2 6 0 341.06 613.27 114.40 o 2 -6 0 341.06 613.60 120.25 o 2 -6 0 341.06 553.80 106.17 o 1 -6 0 13948.06 13986.55 690.35 o 1 -6 0 13948.06 14605.51 674.16 o -1 6 0 13948.06 14880.50 705.56 o 0 6 0 5749.52 5917.04 310.90 o 0 -6 0 5749.52 5656.22 306.97 o 0 -6 0 5749.52 5347.40 282.97 o -1 -6 0 197.93 1029.87 125.54 o -1 -6 0 197.93 1229.27 100.95 o -2 -6 0 322.49 433.97 88.72 o 2 6 0 322.49 555.41 106.71 o 2 6 0 322.49 399.63 102.81 o -2 -6 0 322.49 379.16 123.39 o 3 6 0 963.26 1252.71 131.93 o -3 -6 0 963.26 1014.11 106.02 o -3 -6 0 963.26 933.79 126.72 o 4 6 0 2387.14 2760.41 204.07 o -4 -6 0 2387.14 2433.78 178.13 o -4 -6 0 2387.14 2320.35 179.43 o 3 -7 0 252.33 463.48 121.53 o 3 -7 0 252.33 333.61 132.04 o -3 7 0 252.33 134.85 115.90 o 2 -7 0 753.14 731.21 129.18 o 2 -7 0 753.14 1098.60 121.06 o -2 7 0 753.14 552.61 123.66 o 1 -7 0 982.06 865.95 136.38 o 1 -7 0 982.06 689.90 113.39 o -1 7 0 982.06 648.49 126.73 o 0 7 0 309.99 391.27 117.53 o 0 -7 0 309.99 443.92 86.12 o 0 -7 0 309.99 513.79 120.78 o -1 -7 0 1099.12 1165.19 133.47 o 1 7 0 1099.12 1085.39 150.92 o -1 -7 0 1099.12 1039.53 106.03 o 2 7 0 1149.86 669.82 125.44 o -2 -7 0 1149.86 965.05 125.66 o -2 -7 0 1149.86 898.92 93.68 o -3 -7 0 946.13 781.72 164.86 o 3 7 0 946.13 1101.80 130.94 o 1 -8 0 5775.57 1624.59 152.69 o -1 8 0 1115.96 1145.12 146.24 o 1 -8 0 1115.96 1346.76 127.27 o 0 -8 0 562.88 750.97 152.56 o 0 -8 0 562.88 690.08 105.53 o 0 8 0 562.88 419.86 132.62 o -1 -8 0 716.50 1189.64 173.06 o -1 -8 0 716.50 994.91 103.71 o 1 8 0 716.50 1104.79 161.57 o 2 8 -1 719.58 1079.20 140.76 o -2 -8 1 719.58 1440.59 129.60 o -1 -8 1 453.65 847.85 153.84 o -1 -8 1 453.65 666.82 101.19 o 1 8 -1 453.65 393.37 124.15 o 0 -8 1 374.68 456.39 144.19 o 0 -8 1 374.68 416.09 98.47 o 0 8 -1 374.68 345.35 125.77 o -1 8 -1 3185.21 3185.85 228.67 o 1 -8 1 3185.21 3515.22 224.43 o 1 -8 1 3185.21 3253.20 209.77 o -2 8 -1 1696.56 1695.87 162.05 o 2 -8 1 1696.56 1819.41 171.27 o 2 -8 1 1696.56 1996.00 167.26 o -3 -7 1 207.87 297.53 99.54 o -3 -7 1 207.87 232.22 138.21 o 3 7 -1 207.87 392.09 105.50 o -2 -7 1 2362.03 2718.37 178.37 o 2 7 -1 2362.03 3172.69 196.71 o -2 -7 1 2362.03 2891.96 203.44 o 2 7 -1 2362.03 3048.72 201.27 o 1 7 -1 1356.81 1133.86 129.71 o -1 -7 1 1356.81 1210.00 110.30 o -1 -7 1 1356.81 1243.94 133.83 o 0 -7 1 417.27 662.28 99.89 o 0 -7 1 417.27 813.09 127.52 o 0 7 -1 417.27 511.25 123.29 o 1 -7 1 2367.76 2508.58 166.12 o 1 -7 1 2367.76 1930.43 152.22 o -1 7 -1 2367.76 2032.71 167.64 o 2 -7 1 3316.14 4132.00 245.49 o 2 -7 1 3316.14 4146.99 241.79 o -2 7 -1 3316.14 3797.40 249.73 o -3 7 -1 554.79 526.14 129.59 o 3 -7 1 554.79 704.16 126.66 o 3 -7 1 554.79 507.40 143.67 o -4 -6 1 277.55 1078.10 115.58 o 4 6 -1 277.55 1062.94 138.65 o -4 -6 1 277.55 1069.22 119.58 o -3 -6 1 541.12 875.50 132.95 o 3 6 -1 541.12 943.43 132.41 o -3 -6 1 541.12 759.99 109.65 o 2 6 -1 3593.20 3234.20 197.82 o -2 -6 1 3593.20 3206.25 190.32 o -2 -6 1 3593.20 2978.08 206.74 o 2 6 -1 3593.20 3409.94 204.45 o 1 6 -1 605.33 720.45 118.02 o 1 6 -1 605.33 722.08 107.72 o -1 -6 1 605.33 594.42 78.24 o -1 -6 1 605.33 854.94 131.24 o 0 6 -1 1229.84 2170.62 159.22 o 0 -6 1 1229.84 2027.35 157.59 o 0 -6 1 1229.84 1915.52 133.41 o 1 -6 1 2593.08 3106.22 205.12 o -1 6 -1 2593.08 3730.16 220.33 o 2 -6 1 3505.41 3495.93 205.20 o -2 6 -1 3505.41 3232.02 212.92 o 2 -6 1 3505.41 3151.77 203.46 o -3 6 -1 5018.47 5509.05 310.00 o 3 -6 1 5018.47 5134.81 307.17 o 3 -6 1 5018.47 5731.18 306.63 o 4 -6 1 2513.69 2983.99 222.45 o 4 -6 1 2513.69 2671.98 206.16 o -4 6 -1 2513.69 2876.08 203.45 o -5 -5 1 595.54 1128.81 110.52 o 5 5 -1 595.54 1342.38 140.21 o -5 -5 1 595.54 1330.13 142.70 o 4 5 -1 37.48 52.74 103.10 o -4 -5 1 37.48 79.92 68.12 o -4 -5 1 37.48 27.18 86.20 o -3 -5 1 1983.30 1848.53 134.71 o 3 5 -1 1983.30 1771.57 151.21 o -3 -5 1 1983.30 1702.09 134.28 o -2 -5 1 646.72 1292.16 101.01 o -2 -5 1 646.72 982.18 119.55 o 2 5 -1 646.72 1030.30 120.09 o -1 -5 1 2023.25 2495.81 163.46 o -1 -5 1 2023.25 2545.12 146.30 o 1 5 -1 2023.25 2228.41 155.86 o 1 5 -1 2023.25 2355.59 156.84 o 0 -5 1 1523.24 1735.13 123.08 o 0 -5 1 1523.24 1852.14 141.32 o 0 5 -1 1523.24 2037.85 138.93 o 1 -5 1 1483.02 1277.90 112.65 o -1 5 -1 1483.02 1579.71 128.60 o 1 -5 1 1483.02 1514.92 122.85 o -2 5 -1 531.49 1064.38 113.68 o 2 -5 1 531.49 871.92 105.87 o 2 -5 1 531.49 722.05 120.40 o -3 5 -1 1082.92 1466.01 128.93 o 3 -5 1 1082.92 1331.55 132.50 o 3 -5 1 1082.92 1402.14 137.38 o 4 -5 1 232.69 70.30 101.93 o -4 5 -1 232.69 230.82 94.67 o 4 -5 1 232.69 25.89 114.49 o -5 5 -1 202.99 359.92 90.66 o 5 -5 1 202.99 243.59 122.50 o 5 4 -1 99.30 182.92 109.71 o -5 -4 1 99.30 218.22 111.33 o -5 -4 1 99.30 180.21 85.99 o -4 -4 1 3190.27 3322.81 193.37 o 4 4 -1 3190.27 3324.98 216.53 o -4 -4 1 3190.27 2875.73 199.57 o 3 4 -1 205.79 124.46 104.74 o -3 -4 1 205.79 179.16 65.64 o -3 -4 1 205.79 192.38 80.59 o 2 4 -1 24776.71 27998.46 1322.26 o -2 -4 1 24776.71 27272.26 1284.24 o -2 -4 1 24776.71 28959.09 1252.64 o 1 4 -1 1560.48 1460.02 100.34 o 1 4 -1 1560.48 1077.45 104.90 o -1 -4 1 1560.48 1371.09 91.11 o -1 -4 1 1560.48 1188.33 109.03 o 0 -4 1 16994.11 17387.07 734.18 o 0 -4 1 16994.11 14250.52 712.50 o -1 4 -1 315.74 624.10 85.27 o 1 -4 1 315.74 468.07 85.81 o 1 -4 1 315.74 365.25 70.64 o 2 -4 1 10752.84 10900.05 559.24 o -2 4 -1 10752.84 12377.89 570.70 o 2 -4 1 10752.84 12148.93 554.07 o 3 -4 1 1414.24 1084.77 118.59 o -3 4 -1 1414.24 1373.49 118.37 o 3 -4 1 1414.24 1182.42 120.65 o 4 -4 1 2081.74 2629.67 188.45 o -4 4 -1 2081.74 2646.50 173.69 o 5 -4 1 523.91 730.27 148.76 o -5 4 -1 523.91 848.47 121.02 o -6 -3 1 87.55 425.29 170.03 o 6 3 -1 87.55 444.89 129.85 o -6 -3 1 87.55 361.17 114.58 o 5 3 -1 960.57 1145.82 154.69 o -5 -3 1 960.57 890.10 133.34 o -4 -3 1 349.63 748.39 103.90 o -4 -3 1 349.63 601.49 115.27 o 4 3 -1 349.63 699.32 125.67 o -3 -3 1 3172.71 2708.16 150.82 o 3 3 -1 3172.71 2726.77 180.64 o -3 -3 1 3172.71 2366.91 157.57 o -2 -3 1 1374.23 1383.95 97.50 o 2 3 -1 1374.23 1405.01 115.41 o -2 -3 1 1374.23 1410.55 92.61 o -1 -3 1 970.83 873.56 70.33 o -1 -3 1 970.83 789.99 73.04 o 1 3 -1 970.83 616.67 73.04 o 1 3 -1 970.83 715.86 92.68 o 0 3 -1 1046.99 669.13 66.88 o 0 3 -1 1046.99 525.05 68.83 o 0 -3 1 1046.99 677.49 56.89 o 0 -3 1 1046.99 721.79 68.73 o 1 -3 1 3328.44 3308.20 167.05 o 1 -3 1 3328.44 3033.35 167.82 o -1 3 -1 3328.44 3221.78 174.25 o 2 -3 1 3616.72 3791.29 201.92 o -2 3 -1 3616.72 3816.80 205.52 o 2 -3 1 3616.72 3794.67 205.19 o 3 -3 1 4847.63 5455.19 291.94 o -3 3 -1 4847.63 5573.77 283.98 o 3 -3 1 4847.63 5403.80 290.96 o 4 -3 1 2299.62 2172.71 167.47 o -5 3 -1 1240.53 1021.04 108.00 o 5 -3 1 1240.53 1224.03 140.86 o -6 3 -1 951.94 1381.30 129.42 o 6 -3 1 951.94 1510.18 161.82 o 6 2 -1 686.03 1055.13 142.82 o 6 2 -1 686.03 1113.54 174.79 o -6 -2 1 686.03 955.43 149.65 o 5 2 -1 4718.39 4630.34 276.00 o 5 2 -1 4718.39 4919.29 285.14 o -5 -2 1 4718.39 4516.13 265.44 o 4 2 -1 3012.97 2781.80 177.02 o 4 2 -1 3012.97 2681.98 184.42 o -4 -2 1 3012.97 2375.13 164.63 o -3 -2 1 19363.88 24582.96 1094.25 o 3 2 -1 19363.88 23964.70 1152.63 o 3 2 -1 19363.88 24630.04 1124.78 o -2 -2 1 692.38 1232.64 87.53 o 1 2 -1 3966.66 2877.28 179.45 o -1 -2 1 3966.66 3524.72 165.64 o -1 -2 1 3966.66 3609.24 165.86 o 0 2 -1 10566.70 8623.82 449.01 o 0 -2 1 10566.70 10477.58 433.27 o 0 2 -1 10566.70 8081.45 452.28 o 0 -2 1 10566.70 10631.11 444.51 o -1 2 -1 3975.96 2859.48 171.56 o 1 -2 1 3975.96 3657.88 165.21 o 1 -2 1 3975.96 3335.03 170.25 o 2 -2 1 698.38 879.18 81.35 o -2 2 -1 698.38 834.71 78.74 o 3 -2 1 18637.92 22150.62 1026.26 o 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