# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' l in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 232.42 _exptl_crystal_F_000 415.87 _reflns_d_resolution_high 0.8378 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4106 _cell_length_b 8.2178 _cell_length_c 10.1424 _cell_angle_alpha 94.694 _cell_angle_beta 105.165 _cell_angle_gamma 108.024 _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 0 238.33 383.06 50.43 o 2 0 0 6968.63 7542.19 358.09 o 3 0 0 13090.99 14939.96 471.07 o 4 0 0 430.34 387.82 17.36 o 5 0 0 7272.71 7958.41 300.03 o 6 0 0 682.40 665.25 37.36 o 7 0 0 2987.07 3024.91 163.41 o 8 0 0 941.12 1191.00 78.44 o -8 1 0 1233.40 1435.24 90.43 o -7 1 0 2916.54 3164.65 127.49 o -6 1 0 3.01 2.41 12.14 o -5 1 0 12203.84 12856.16 404.82 o -4 1 0 3939.91 3953.46 169.29 o -3 1 0 3198.47 3393.57 109.40 o -2 1 0 17430.94 18064.82 557.07 o -1 1 0 32.54 194.08 12.78 o 0 1 0 24943.65 24054.70 760.43 o 1 1 0 913.23 1018.64 33.64 o 2 1 0 8824.76 9220.00 450.69 o 4 1 0 245.39 282.53 13.87 o 5 1 0 5493.02 5669.38 230.38 o 6 1 0 1838.56 1840.69 80.67 o 7 1 0 2413.15 2357.54 130.62 o -8 2 0 441.24 451.09 39.88 o -7 2 0 2852.65 3006.75 122.58 o -6 2 0 222.41 213.66 16.13 o -5 2 0 4506.64 4636.08 150.16 o -4 2 0 3902.73 3861.13 125.03 o -3 2 0 521.61 515.09 19.53 o -2 2 0 54017.76 52429.46 1627.50 o -1 2 0 399.96 424.65 15.87 o 0 2 0 7841.20 8077.13 252.74 o 1 2 0 3519.27 3475.27 159.78 o 2 2 0 1540.27 1590.39 53.40 o 3 2 0 11632.12 11987.95 451.14 o 4 2 0 21.26 64.68 15.68 o 5 2 0 6722.81 7048.61 273.13 o 6 2 0 1963.95 2025.08 88.15 o 7 2 0 479.72 448.64 36.57 o -8 3 0 16.90 49.14 23.40 o -7 3 0 3027.36 3109.62 127.32 o -6 3 0 885.03 866.98 41.86 o -5 3 0 2710.74 2745.16 91.86 o -4 3 0 4812.13 4853.79 155.38 o -3 3 0 37.55 124.30 25.12 o -2 3 0 17366.06 17804.45 556.40 o -1 3 0 105.19 145.51 9.18 o 0 3 0 7087.99 7837.85 245.69 o 1 3 0 25285.19 28058.19 1048.62 o 2 3 0 1423.49 1586.33 87.54 o 3 3 0 7116.04 7060.05 311.71 o 4 3 0 1564.65 1400.09 88.72 o 5 3 0 4010.87 3812.67 155.53 o 6 3 0 1656.45 1794.90 81.55 o -8 4 0 22.82 115.18 24.66 o -7 4 0 1287.84 1254.12 59.42 o -6 4 0 1691.58 1761.57 76.10 o -5 4 0 810.15 770.38 37.38 o -4 4 0 14531.67 15065.60 472.82 o -3 4 0 364.32 356.06 16.32 o -2 4 0 8202.28 7979.16 252.65 o -1 4 0 4254.47 4125.48 132.14 o 0 4 0 757.55 801.72 28.88 o 1 4 0 13060.52 13691.16 515.10 o 2 4 0 25.56 172.37 58.90 o 3 4 0 6221.44 6300.66 244.16 o 4 4 0 2691.16 2691.69 119.67 o 5 4 0 597.20 611.84 56.66 o 6 4 0 1594.33 1663.46 135.05 o -8 5 0 324.06 351.88 39.91 o -7 5 0 1088.55 1161.92 56.90 o -6 5 0 2840.66 2753.75 113.90 o -5 5 0 7.74 22.63 15.21 o -4 5 0 6041.87 5964.34 192.42 o -3 5 0 862.54 853.21 34.37 o -2 5 0 2983.54 2911.41 123.85 o -1 5 0 9324.40 9344.35 294.26 o 0 5 0 469.35 516.60 37.60 o 1 5 0 6561.08 6619.84 329.65 o 2 5 0 820.37 780.55 38.92 o 3 5 0 3201.36 3049.62 125.34 o 4 5 0 1870.08 1713.27 77.40 o 5 5 0 201.07 232.36 61.92 o -8 6 0 676.38 723.07 66.47 o -7 6 0 443.77 406.31 28.38 o -6 6 0 4168.17 4393.13 176.40 o -5 6 0 52.37 120.89 26.06 o -4 6 0 3816.52 3779.64 163.25 o -3 6 0 1929.90 1874.86 65.28 o -2 6 0 243.74 224.36 12.79 o -1 6 0 7971.41 8001.98 307.74 o 0 6 0 92.46 196.96 52.58 o 1 6 0 4242.02 4147.17 166.88 o 2 6 0 1904.33 1893.17 83.36 o 3 6 0 799.97 727.93 40.32 o 4 6 0 2127.03 1972.31 89.20 o -7 7 0 45.46 131.83 38.01 o -6 7 0 1592.33 1497.54 71.18 o -5 7 0 163.50 206.56 29.05 o -4 7 0 1985.66 2090.60 102.35 o -3 7 0 2914.12 2898.21 99.57 o -2 7 0 838.21 769.88 39.50 o -1 7 0 5209.16 5242.75 207.15 o 0 7 0 374.30 365.72 23.91 o 1 7 0 2824.33 2437.58 103.52 o 2 7 0 1939.37 1913.14 86.33 o 3 7 0 304.95 300.89 58.75 o -7 8 0 97.26 181.69 42.64 o -6 8 0 1087.02 998.91 83.11 o -5 8 0 573.41 631.52 35.81 o -4 8 0 455.18 471.83 24.00 o -3 8 0 3053.08 3127.33 159.93 o -2 8 0 25.56 46.32 17.12 o -1 8 0 2849.64 2704.95 114.98 o 0 8 0 750.33 686.17 38.18 o 1 8 0 609.34 552.11 33.49 o 2 8 0 2078.03 1480.38 124.89 o -4 9 0 246.26 258.63 28.45 o -3 9 0 1827.16 1820.32 88.82 o -2 9 0 55.58 176.66 40.33 o -1 9 0 1311.14 1190.94 92.03 o 0 9 0 882.05 855.91 63.38 o 0 -9 1 40.58 142.26 63.06 o 1 -9 1 1071.09 938.81 50.05 o 2 -9 1 343.48 286.08 23.31 o 3 -9 1 1146.28 1305.79 82.13 o 4 -9 1 933.98 1114.00 72.99 o 5 -9 1 27.58 194.02 48.86 o -2 -8 1 406.46 405.96 46.23 o -1 -8 1 2236.71 1993.33 187.10 o 0 -8 1 96.94 168.35 41.23 o 1 -8 1 2355.64 2195.77 126.50 o 2 -8 1 1584.40 1547.14 71.91 o 3 -8 1 662.26 697.13 39.24 o 4 -8 1 1645.04 1737.20 140.91 o 5 -8 1 7.96 18.88 17.12 o 6 -8 1 1167.53 1211.48 89.22 o -3 -7 1 1757.84 1653.28 76.90 o -2 -7 1 184.37 184.99 18.90 o -1 -7 1 2835.19 2541.13 121.54 o 0 -7 1 742.99 691.54 37.71 o 1 -7 1 2455.69 2241.37 96.44 o 2 -7 1 2655.66 2621.11 109.84 o 3 -7 1 108.12 235.99 35.31 o 4 -7 1 2587.08 2644.78 110.15 o 5 -7 1 658.89 603.33 36.49 o 6 -7 1 958.62 976.45 52.90 o 7 -7 1 917.06 921.24 51.94 o -4 -6 1 355.25 382.74 28.56 o -3 -6 1 3854.05 2788.08 196.17 o -2 -6 1 42.76 92.96 52.98 o -1 -6 1 3353.75 3111.13 155.77 o 0 -6 1 3578.26 3558.65 143.66 o 1 -6 1 1913.85 1706.75 74.13 o 2 -6 1 4062.46 4161.97 137.12 o 3 -6 1 145.86 142.40 11.06 o 4 -6 1 3243.82 3146.95 129.67 o 5 -6 1 852.14 818.83 49.69 o 6 -6 1 309.11 325.36 24.91 o 7 -6 1 1236.37 1260.84 63.27 o -5 -5 1 1924.73 1825.71 83.15 o -4 -5 1 105.66 275.49 88.49 o -3 -5 1 3937.15 3015.30 206.21 o -2 -5 1 1475.91 1321.81 101.00 o -1 -5 1 2650.47 2568.99 112.02 o 0 -5 1 3452.65 3469.98 138.53 o 1 -5 1 294.53 285.77 14.91 o 2 -5 1 5074.97 5207.69 168.30 o 3 -5 1 949.50 972.59 37.59 o 4 -5 1 4262.54 4408.53 145.25 o 5 -5 1 2556.00 2552.97 106.73 o 6 -5 1 339.24 343.77 24.59 o 7 -5 1 2180.36 2232.01 98.12 o 8 -5 1 132.86 420.12 71.99 o -6 -4 1 424.22 427.31 28.98 o -5 -4 1 4417.70 4124.24 326.35 o -4 -4 1 19.53 28.91 20.50 o -2 -4 1 3962.73 3124.24 203.37 o -1 -4 1 3552.18 3601.38 140.97 o 0 -4 1 12564.68 12691.66 398.71 o 1 -4 1 280.26 330.56 19.13 o 2 -4 1 7583.32 7534.07 239.97 o 3 -4 1 2576.79 2526.03 84.62 o 4 -4 1 968.16 920.13 34.97 o 5 -4 1 4270.99 4445.36 175.09 o 6 -4 1 8.31 46.84 19.00 o 7 -4 1 2212.03 2218.85 96.63 o 8 -4 1 472.54 462.91 31.01 o -6 -3 1 229.67 253.86 20.45 o -5 -3 1 5001.48 4785.87 285.26 o -4 -3 1 589.80 588.39 43.55 o -1 -3 1 1604.37 1505.49 84.43 o 0 -3 1 14030.48 15560.24 487.89 o 1 -3 1 5520.06 6379.23 253.24 o 2 -3 1 16173.55 17784.64 626.86 o 3 -3 1 10388.06 11047.88 401.27 o 4 -3 1 155.62 175.89 15.45 o 5 -3 1 6218.50 6215.13 239.86 o 6 -3 1 563.20 516.17 29.95 o 7 -3 1 956.97 1004.62 49.94 o 8 -3 1 1178.48 1162.69 57.96 o -7 -2 1 3296.03 3150.57 163.56 o -6 -2 1 0.16 18.41 13.97 o -5 -2 1 5134.36 4810.03 302.80 o -4 -2 1 2963.21 2863.73 114.57 o -3 -2 1 4420.71 4641.69 231.22 o -2 -2 1 18615.68 19730.41 727.86 o -1 -2 1 161.18 203.82 11.99 o 0 -2 1 15925.69 16347.12 947.14 o 1 -2 1 4105.73 4491.52 184.84 o 2 -2 1 1658.63 1608.00 53.31 o 3 -2 1 10411.60 11798.92 370.77 o 4 -2 1 3.73 65.51 11.78 o 5 -2 1 8063.21 8667.01 327.61 o 6 -2 1 1194.54 1090.94 50.61 o 7 -2 1 1253.89 1259.62 58.80 o 8 -2 1 1940.02 2019.58 89.03 o -7 -1 1 2971.48 2908.22 156.23 o -6 -1 1 187.12 164.30 17.74 o -5 -1 1 4476.43 4748.21 239.76 o -4 -1 1 6700.40 6943.47 260.62 o -3 -1 1 406.37 408.91 18.41 o -2 -1 1 12663.46 13925.91 516.37 o -1 -1 1 762.88 856.61 30.13 o 0 -1 1 24960.07 20627.75 836.20 o 1 -1 1 12362.74 12226.32 591.12 o 2 -1 1 3585.17 4262.29 248.78 o 3 -1 1 12716.17 13748.76 511.36 o 4 -1 1 316.50 342.62 20.32 o 5 -1 1 4898.87 4985.63 274.90 o 6 -1 1 2924.37 3014.50 129.86 o 7 -1 1 660.76 711.52 37.81 o 8 -1 1 1700.35 2008.57 119.86 o -7 0 1 2372.92 2461.74 134.74 o -6 0 1 498.41 494.40 22.65 o -5 0 1 2951.44 3181.84 106.83 o -4 0 1 10431.22 11353.33 358.02 o -3 0 1 2497.46 2900.56 94.64 o -2 0 1 18381.81 19992.18 619.86 o -1 0 1 4734.31 4801.28 149.37 o 0 0 1 4153.16 4558.39 171.01 o 1 0 1 16686.73 17529.55 709.99 o 2 0 1 394.47 356.96 25.16 o 3 0 1 21332.68 22430.75 697.08 o 4 0 1 1847.98 1832.70 62.81 o 5 0 1 3320.86 3553.83 117.57 o 6 0 1 4012.44 4073.32 160.02 o -8 1 1 78.52 259.14 58.26 o -7 1 1 2341.91 2585.52 134.04 o -6 1 1 2518.70 2581.99 88.20 o -5 1 1 205.03 190.18 23.15 o -4 1 1 8010.94 8431.43 266.33 o -3 1 1 35.47 48.73 10.02 o -2 1 1 22797.61 22908.29 709.55 o -1 1 1 9638.02 8755.68 496.15 o 0 1 1 6536.32 6757.03 249.65 o 1 1 1 23875.73 24924.81 775.67 o 2 1 1 1366.89 1413.05 47.73 o 3 1 1 7271.60 7639.18 242.14 o 4 1 1 4179.97 4239.46 137.80 o 5 1 1 1373.69 1434.95 52.04 o 6 1 1 3305.06 3427.17 180.42 o 7 1 1 116.99 439.80 62.51 o -8 2 1 306.16 307.41 27.10 o -7 2 1 1479.78 1420.38 63.74 o -6 2 1 6134.06 6111.93 198.51 o -5 2 1 351.84 389.58 17.97 o -4 2 1 11186.72 11473.16 358.81 o -3 2 1 5511.70 5448.18 171.19 o -1 2 1 14638.41 14542.87 450.72 o 0 2 1 795.74 732.28 24.97 o 1 2 1 15394.86 15636.23 489.70 o 2 2 1 1162.76 1151.96 39.91 o 3 2 1 5188.46 5644.22 180.84 o 4 2 1 4680.33 4826.55 189.34 o 5 2 1 226.57 282.75 19.80 o 6 2 1 3578.02 3442.98 182.21 o -8 3 1 875.80 870.79 66.54 o -7 3 1 76.85 219.77 36.70 o -6 3 1 4808.29 4934.52 161.19 o -5 3 1 18.42 37.76 8.82 o -4 3 1 7725.41 7795.40 245.45 o -3 3 1 6289.87 6074.01 190.74 o -2 3 1 4683.33 5066.79 208.03 o -1 3 1 16134.73 16091.99 498.53 o 0 3 1 2470.93 2729.70 103.45 o 1 3 1 6868.83 7176.70 227.27 o 2 3 1 3407.63 3590.43 116.32 o 3 3 1 2477.13 2418.16 97.94 o 4 3 1 5160.28 5257.80 207.16 o 5 3 1 166.49 159.94 19.95 o 6 3 1 2911.47 3001.59 161.91 o -8 4 1 1811.24 1709.98 117.24 o -7 4 1 221.69 202.31 16.95 o -6 4 1 4430.65 4464.44 174.89 o -5 4 1 702.92 687.10 27.65 o -4 4 1 608.54 553.80 22.87 o -3 4 1 8989.16 9014.86 284.90 o -2 4 1 2373.57 2289.59 83.19 o -1 4 1 17464.42 17572.78 544.81 o 0 4 1 835.59 799.25 28.65 o 1 4 1 7731.74 8190.82 311.51 o 2 4 1 7999.64 8597.39 391.30 o 3 4 1 95.47 200.35 26.04 o 4 4 1 5277.79 5222.87 207.28 o 5 4 1 332.43 298.94 25.84 o -8 5 1 1993.01 1838.34 127.08 o -7 5 1 67.45 80.05 29.86 o -6 5 1 3699.09 3800.93 150.72 o -5 5 1 1845.12 1800.92 63.63 o -4 5 1 2463.46 2251.96 76.84 o -3 5 1 11208.65 11123.58 454.72 o -2 5 1 291.91 302.96 17.62 o -1 5 1 5634.27 5732.39 182.27 o 0 5 1 3871.19 3630.32 141.07 o 1 5 1 3379.84 3469.25 138.25 o 2 5 1 5704.02 5971.38 359.50 o 3 5 1 211.61 176.35 51.67 o 4 5 1 4482.22 4490.31 183.48 o 5 5 1 859.81 910.14 81.33 o -8 6 1 1533.44 1584.03 116.27 o -7 6 1 51.30 141.31 38.22 o -6 6 1 509.24 566.37 51.14 o -5 6 1 4790.09 4734.69 156.20 o -4 6 1 1183.35 1056.98 40.33 o -3 6 1 6506.99 5881.96 189.77 o -2 6 1 314.09 320.61 15.41 o -1 6 1 4918.80 4773.72 185.72 o 0 6 1 4339.76 4419.57 173.37 o 1 6 1 216.79 214.58 44.61 o 2 6 1 4716.91 4758.95 191.12 o 3 6 1 56.13 160.50 27.77 o 4 6 1 2648.53 2494.03 110.66 o -7 7 1 191.00 219.26 31.54 o -6 7 1 698.02 696.26 60.99 o -5 7 1 2886.88 2839.11 97.47 o -4 7 1 63.18 108.30 15.51 o -3 7 1 2886.35 2796.01 95.13 o -2 7 1 1074.77 1136.71 52.99 o -1 7 1 2590.17 2474.33 102.72 o 0 7 1 3252.04 3220.43 131.85 o 1 7 1 2.63 33.88 19.26 o 2 7 1 4638.85 4517.91 183.17 o 3 7 1 511.41 527.96 54.41 o -7 8 1 1272.05 1093.36 89.78 o -6 8 1 460.77 418.41 43.10 o -5 8 1 1680.82 1562.73 106.94 o -4 8 1 16.99 30.47 13.71 o -3 8 1 1761.32 1688.29 76.12 o -2 8 1 1668.91 1699.74 76.28 o -1 8 1 548.34 517.02 30.74 o 0 8 1 2828.40 2708.01 115.60 o 1 8 1 4.04 53.81 19.74 o -4 9 1 480.46 666.94 63.71 o -3 9 1 953.73 933.61 49.52 o -2 9 1 1197.13 1264.29 62.04 o -1 9 1 3.91 32.63 17.59 o 0 9 1 2564.58 2529.46 144.78 o 0 -9 2 498.63 424.59 30.40 o 1 -9 2 725.72 676.56 41.59 o 2 -9 2 2503.64 2445.54 328.51 o 3 -9 2 5.26 40.02 36.63 o 4 -9 2 1217.30 1603.17 97.99 o 5 -9 2 285.18 321.69 32.96 o -2 -8 2 332.75 320.03 25.46 o -1 -8 2 1391.81 1313.04 64.74 o 0 -8 2 1071.52 987.30 52.00 o 1 -8 2 204.65 239.07 22.41 o 2 -8 2 1769.92 1894.65 207.31 o 3 -8 2 116.61 300.97 53.67 o 4 -8 2 2014.88 1975.94 242.11 o 5 -8 2 1123.40 1088.71 121.54 o 6 -8 2 215.35 510.00 78.61 o -3 -7 2 2331.63 2279.90 101.59 o -2 -7 2 806.20 750.41 41.28 o -1 -7 2 2090.42 1991.78 87.50 o 0 -7 2 4930.82 4546.65 265.31 o 1 -7 2 0.05 -7.03 12.43 o 2 -7 2 3477.01 3877.49 156.43 o 3 -7 2 1044.33 989.09 48.26 o 4 -7 2 956.87 880.49 46.15 o 5 -7 2 1557.94 1488.07 71.84 o 6 -7 2 7.03 31.28 24.69 o 7 -7 2 1016.54 1056.50 58.56 o -4 -6 2 262.25 270.45 75.59 o -3 -6 2 2860.38 2755.78 117.04 o -2 -6 2 2146.94 2118.36 91.69 o -1 -6 2 452.13 442.70 28.77 o 0 -6 2 5222.30 4598.21 284.99 o 1 -6 2 335.24 302.17 29.21 o 2 -6 2 5412.53 5564.90 266.44 o 3 -6 2 4347.31 4291.31 169.50 o 4 -6 2 459.15 416.41 27.97 o 5 -6 2 2500.82 2414.29 104.76 o 6 -6 2 197.22 236.13 56.86 o 7 -6 2 1135.90 1178.15 104.45 o -5 -5 2 3188.54 3168.15 134.00 o -4 -5 2 1191.65 1145.14 55.65 o -3 -5 2 2643.10 2456.91 103.07 o -2 -5 2 7284.10 6901.15 265.11 o -1 -5 2 71.15 160.93 56.82 o 0 -5 2 5970.19 5597.95 283.16 o 1 -5 2 2821.81 2977.36 129.76 o 2 -5 2 3304.60 3576.64 118.83 o 3 -5 2 3558.71 3705.56 123.35 o 4 -5 2 100.83 236.10 31.94 o 5 -5 2 3992.74 4069.40 165.11 o 6 -5 2 812.75 835.34 45.24 o 7 -5 2 667.54 685.76 41.02 o -6 -4 2 97.57 216.92 67.72 o -5 -4 2 3226.45 3240.66 141.50 o -4 -4 2 2306.25 2355.79 100.84 o -3 -4 2 1039.16 1034.71 48.49 o -2 -4 2 7090.48 6896.64 266.58 o -1 -4 2 455.48 478.94 30.64 o 0 -4 2 10701.90 9076.20 344.85 o 1 -4 2 6138.14 6444.35 206.86 o 2 -4 2 2953.40 3155.07 104.98 o 3 -4 2 6474.61 6785.90 217.81 o 4 -4 2 111.97 237.34 28.47 o 5 -4 2 5081.43 5205.41 205.06 o 6 -4 2 1414.03 1419.59 66.92 o 7 -4 2 532.96 528.19 43.21 o 8 -4 2 1690.76 1716.18 81.26 o -7 -3 2 2172.37 2151.90 95.40 o -6 -3 2 525.49 516.39 30.61 o -5 -3 2 2990.85 2966.95 129.71 o -4 -3 2 4193.27 4404.97 175.52 o -3 -3 2 1293.21 1231.83 54.29 o -1 -3 2 1740.29 1687.82 57.24 o 0 -3 2 11878.25 9717.58 306.88 o 1 -3 2 12012.01 12013.63 451.24 o 2 -3 2 823.15 795.34 29.42 o 3 -3 2 11781.94 11829.26 372.86 o 4 -3 2 2680.87 2624.06 106.82 o 5 -3 2 2639.92 2659.30 109.94 o 6 -3 2 2817.09 2896.14 120.03 o 7 -3 2 191.24 486.42 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