# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CUPD in P-1 Ma. 7/05 mit multiscan Abs.cor.' _shelx_refln_list_code 4 _shelx_F_calc_maximum 250.06 _exptl_crystal_F_000 778.00 _reflns_d_resolution_high 0.7828 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3214 _cell_length_b 12.9466 _cell_length_c 14.5178 _cell_angle_alpha 83.699 _cell_angle_beta 84.378 _cell_angle_gamma 82.878 _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 0 244.37 186.61 173.72 o 2 0 0 11054.67 12379.68 174.97 o 3 0 0 16782.89 19797.27 177.67 o 4 0 0 9767.61 10307.53 368.98 o 5 0 0 1741.67 1952.84 100.71 o 6 0 0 5922.81 6149.44 208.02 o 7 0 0 21.24 69.41 34.40 o 8 0 0 1329.52 1399.94 63.98 o 9 0 0 176.91 163.65 31.25 o -9 1 0 75.15 74.80 35.32 o -8 1 0 1289.47 1303.05 37.75 o -7 1 0 50.92 91.55 33.99 o -6 1 0 1.14 36.41 37.09 o -5 1 0 2463.97 2332.44 44.89 o -4 1 0 123.50 161.57 75.27 o -3 1 0 980.74 1101.71 65.95 o -2 1 0 1691.82 2226.90 93.57 o -1 1 0 1081.49 1314.79 98.76 o 1 1 0 4082.39 3166.05 82.90 o 2 1 0 1616.88 2010.20 87.14 o 3 1 0 2355.67 1838.93 86.60 o 4 1 0 334.40 374.02 43.46 o 5 1 0 528.10 418.74 44.10 o 6 1 0 1986.75 1989.36 144.98 o 7 1 0 571.09 602.12 73.83 o 8 1 0 185.80 227.16 30.30 o 9 1 0 1013.39 962.34 70.95 o -9 2 0 572.82 524.64 63.59 o -8 2 0 337.23 300.31 32.84 o -7 2 0 3982.36 4408.90 335.88 o -6 2 0 406.99 490.03 38.50 o -5 2 0 15086.48 14727.08 72.93 o -4 2 0 11675.59 11243.11 86.16 o -3 2 0 14066.27 14423.96 309.60 o -2 2 0 10479.66 9927.68 122.62 o 0 2 0 461.83 394.17 70.84 o 2 2 0 12486.18 13007.04 388.19 o 3 2 0 5833.28 5689.83 174.36 o 4 2 0 1078.50 1128.82 45.80 o 5 2 0 3397.80 3650.87 40.84 o 6 2 0 255.88 371.63 33.24 o 7 2 0 1883.04 1930.53 139.81 o 8 2 0 40.05 100.69 31.03 o 9 2 0 687.56 565.67 33.28 o -8 3 0 248.21 247.48 34.55 o -7 3 0 529.15 531.00 38.14 o -6 3 0 284.14 310.55 36.53 o -5 3 0 2450.06 2345.38 105.22 o -4 3 0 2676.01 2564.36 308.69 o -3 3 0 1692.58 1473.78 51.58 o -2 3 0 10.11 68.62 56.42 o -1 3 0 682.61 661.91 63.34 o 0 3 0 2327.04 2553.34 62.20 o 1 3 0 120.80 193.31 50.55 o 2 3 0 24116.11 23563.59 742.98 o 3 3 0 374.48 370.70 39.19 o 4 3 0 6188.59 5470.95 165.44 o 5 3 0 664.52 737.03 60.80 o 6 3 0 695.04 681.27 34.75 o 7 3 0 252.28 338.15 32.94 o 8 3 0 952.66 1007.92 112.77 o 9 3 0 96.26 105.86 36.25 o -8 4 0 1677.01 1820.00 187.63 o -7 4 0 981.05 991.17 38.68 o -6 4 0 10294.80 10613.86 372.18 o -5 4 0 2444.58 2321.03 315.65 o -4 4 0 10374.53 9689.17 447.31 o -3 4 0 13240.09 12756.06 387.85 o -2 4 0 13547.96 14229.62 365.40 o -1 4 0 12819.67 12735.14 174.42 o 0 4 0 4033.48 3301.16 45.65 o 1 4 0 1329.19 1612.96 40.01 o 2 4 0 31109.82 32250.82 329.38 o 3 4 0 2357.98 2275.63 49.91 o 4 4 0 1067.93 1079.95 37.81 o 5 4 0 2147.76 2212.55 103.70 o 6 4 0 1097.36 1170.20 40.48 o 7 4 0 434.84 447.66 31.23 o 8 4 0 2340.37 2644.08 210.06 o 9 4 0 525.82 473.65 32.17 o -8 5 0 1.79 -12.77 34.81 o -7 5 0 38.77 -2.83 29.55 o -6 5 0 53.27 108.07 42.32 o -5 5 0 2783.98 2630.22 268.98 o -4 5 0 3486.53 3202.47 296.24 o -3 5 0 4078.89 3809.65 225.82 o -2 5 0 416.80 406.16 45.16 o -1 5 0 8259.19 8558.67 179.69 o 0 5 0 1739.66 1544.31 41.77 o 1 5 0 7838.93 7630.06 51.21 o 2 5 0 143.81 167.41 33.66 o 3 5 0 25943.21 24747.73 685.92 o 4 5 0 70.27 101.12 33.67 o 5 5 0 1460.25 1466.11 42.20 o 6 5 0 24.46 60.83 37.65 o 7 5 0 259.55 284.68 32.15 o 8 5 0 136.45 161.16 35.18 o 9 5 0 187.11 193.89 32.08 o -8 6 0 756.22 839.69 70.52 o -7 6 0 2972.58 2938.01 177.80 o -6 6 0 1377.26 1332.36 100.75 o -5 6 0 6590.39 6298.95 581.69 o -4 6 0 1742.41 1625.82 80.63 o -3 6 0 2502.92 2401.28 146.43 o -2 6 0 11037.39 11041.79 391.76 o -1 6 0 2238.85 2204.78 36.32 o 0 6 0 90.46 261.73 35.41 o 1 6 0 10012.59 10156.88 47.29 o 2 6 0 7.59 45.52 30.81 o 3 6 0 4180.44 4269.84 65.68 o 4 6 0 11315.80 11676.84 504.54 o 5 6 0 312.12 357.70 35.09 o 6 6 0 2382.97 2597.66 117.03 o 7 6 0 2489.95 2837.65 182.49 o 8 6 0 1359.82 1382.70 129.06 o -7 7 0 8.71 28.86 72.36 o -6 7 0 108.47 131.46 30.56 o -5 7 0 62.58 41.83 42.71 o -4 7 0 6080.27 5979.68 614.26 o -3 7 0 780.17 828.34 45.23 o -2 7 0 12618.24 11825.10 698.06 o -1 7 0 3682.53 3406.71 53.88 o 0 7 0 3574.71 3366.19 98.78 o 1 7 0 996.31 971.25 30.67 o 2 7 0 6561.27 6524.51 157.16 o 3 7 0 2357.72 2358.80 43.70 o 4 7 0 5352.61 5253.01 190.46 o 5 7 0 74.04 124.46 36.42 o 6 7 0 57.73 57.41 43.06 o 7 7 0 55.05 75.80 39.54 o 8 7 0 4.95 6.16 33.36 o -7 8 0 837.56 699.33 53.79 o -6 8 0 1099.77 1135.69 42.03 o -5 8 0 245.68 214.81 42.11 o -4 8 0 2136.74 2196.58 168.61 o -3 8 0 2700.49 2620.75 166.63 o -2 8 0 57.82 34.56 30.33 o -1 8 0 3851.17 3916.90 100.45 o 0 8 0 4992.11 5112.36 122.78 o 1 8 0 1591.61 1610.16 31.13 o 2 8 0 4151.67 4193.20 84.03 o 3 8 0 7185.25 7182.07 40.47 o 4 8 0 2212.90 2310.25 85.65 o 5 8 0 6902.82 7681.82 154.40 o 6 8 0 1081.19 1275.27 60.71 o 7 8 0 3637.03 4593.49 216.64 o 8 8 0 590.46 642.97 44.85 o -7 9 0 176.03 163.08 25.68 o -6 9 0 381.41 438.65 25.81 o -5 9 0 934.94 889.84 133.48 o -4 9 0 15.96 26.65 29.60 o -3 9 0 10785.14 10466.69 352.80 o -2 9 0 13.99 -3.26 28.92 o -1 9 0 2094.81 1958.91 27.48 o 0 9 0 655.93 592.10 27.51 o 1 9 0 754.92 744.80 28.72 o 2 9 0 209.06 231.63 30.29 o 3 9 0 1248.04 1341.19 42.66 o 4 9 0 2102.76 2192.89 75.67 o 5 9 0 175.37 200.74 28.59 o 6 9 0 3.73 55.71 34.62 o 7 9 0 4.40 -15.82 42.89 o 8 9 0 6.26 41.12 42.24 o -6 10 0 304.75 322.86 47.78 o -5 10 0 430.38 407.60 29.96 o -4 10 0 527.02 455.47 30.40 o -3 10 0 433.22 482.75 38.32 o -2 10 0 5868.90 5617.79 123.85 o -1 10 0 384.85 408.66 25.18 o 0 10 0 8375.63 8291.53 66.02 o 1 10 0 4599.65 4771.72 45.81 o 2 10 0 6911.06 7240.51 88.31 o 3 10 0 3540.86 3741.67 295.08 o 4 10 0 4605.23 5055.62 129.51 o 5 10 0 869.03 923.98 38.22 o 6 10 0 5850.95 6836.93 264.58 o 7 10 0 170.96 202.54 35.30 o -6 11 0 278.70 261.50 22.65 o -5 11 0 130.47 166.50 26.35 o -4 11 0 1273.59 1305.77 65.79 o -3 11 0 1.15 25.29 24.43 o -2 11 0 3277.01 3234.56 83.08 o -1 11 0 293.11 301.35 25.13 o 0 11 0 2.26 77.80 25.58 o 1 11 0 193.65 162.24 25.15 o 2 11 0 6.23 24.62 27.71 o 3 11 0 144.29 220.42 28.00 o 4 11 0 32.49 59.96 31.34 o 5 11 0 175.25 148.87 31.99 o 6 11 0 42.64 71.90 42.01 o 7 11 0 138.54 110.23 41.66 o -5 12 0 403.63 421.91 31.46 o -4 12 0 973.71 897.10 26.13 o -3 12 0 1894.32 1878.33 100.01 o -2 12 0 386.90 372.40 24.05 o -1 12 0 11062.55 10948.74 305.34 o 0 12 0 409.11 447.91 37.88 o 1 12 0 8937.25 9311.68 103.55 o 2 12 0 3214.88 3346.13 115.52 o 3 12 0 1968.87 2113.75 74.73 o 4 12 0 1191.37 1264.57 31.66 o 5 12 0 3537.93 3778.54 342.67 o 6 12 0 29.45 0.77 32.14 o 7 12 0 1180.26 1202.00 105.35 o -4 13 0 92.96 117.01 25.10 o -3 13 0 207.23 199.75 36.52 o -2 13 0 500.35 453.25 26.50 o -1 13 0 337.29 335.14 28.56 o 0 13 0 34.59 55.56 24.77 o 1 13 0 318.53 313.83 23.72 o 2 13 0 486.67 506.63 26.52 o 3 13 0 24.89 80.47 26.09 o 4 13 0 3.00 43.29 29.61 o 5 13 0 156.45 159.28 34.46 o 6 13 0 19.03 35.63 34.98 o -3 14 0 1258.39 1237.36 46.71 o -2 14 0 2975.89 2924.52 74.89 o -1 14 0 221.60 223.36 23.38 o 0 14 0 5925.23 5869.20 149.79 o 1 14 0 602.72 575.05 28.41 o 2 14 0 1821.40 1805.64 66.79 o 3 14 0 1035.05 972.58 36.51 o 4 14 0 968.72 955.73 53.79 o 5 14 0 114.62 109.46 33.35 o -2 15 0 20.53 -1.91 34.01 o -1 15 0 8.97 30.05 23.94 o 0 15 0 60.13 51.94 32.97 o 1 15 0 519.79 568.26 26.93 o 2 15 0 5.56 6.78 24.95 o 3 15 0 410.48 426.49 33.73 o 4 15 0 92.87 104.55 31.45 o -1 16 0 1118.78 1005.85 48.19 o 0 16 0 126.04 125.82 23.23 o 1 16 0 1413.03 1301.05 63.42 o 2 16 0 162.83 173.60 25.69 o 3 16 0 645.05 515.41 28.31 o -2 -16 1 55.42 41.39 27.48 o -1 -16 1 0.31 11.63 28.07 o 0 -16 1 252.39 282.37 31.28 o -4 -15 1 26.63 50.14 32.86 o -3 -15 1 311.48 278.75 27.67 o -2 -15 1 9.42 23.17 26.76 o -1 -15 1 31.25 52.56 26.12 o 0 -15 1 5.95 35.02 23.93 o 1 -15 1 2.19 11.87 27.74 o 2 -15 1 40.77 18.13 24.73 o -5 -14 1 191.57 206.01 32.10 o -4 -14 1 816.08 824.62 33.45 o -3 -14 1 39.44 35.51 29.25 o -2 -14 1 12.61 54.01 26.27 o -1 -14 1 93.13 65.66 25.34 o 0 -14 1 30.04 33.61 22.27 o 1 -14 1 143.36 143.57 28.73 o 2 -14 1 411.08 351.19 34.22 o 3 -14 1 0.80 6.40 29.90 o -6 -13 1 92.53 70.44 33.38 o -5 -13 1 31.56 45.97 31.70 o -4 -13 1 317.57 300.14 35.32 o -3 -13 1 305.48 333.57 27.69 o -2 -13 1 518.85 519.67 26.71 o -1 -13 1 226.43 221.95 23.72 o 0 -13 1 107.66 147.85 37.21 o 1 -13 1 176.64 215.76 24.31 o 2 -13 1 349.33 332.03 24.95 o 3 -13 1 24.12 13.91 24.66 o 4 -13 1 743.23 758.55 37.05 o -6 -12 1 48.14 24.20 35.05 o -5 -12 1 599.56 529.97 66.96 o -4 -12 1 296.71 352.02 31.25 o -3 -12 1 93.78 78.20 29.55 o -2 -12 1 23.92 24.55 26.18 o -1 -12 1 27.71 28.74 24.90 o 0 -12 1 500.55 510.31 37.17 o 1 -12 1 1014.12 1032.84 42.78 o 2 -12 1 135.73 135.93 24.45 o 3 -12 1 870.14 871.94 26.21 o 4 -12 1 771.25 736.38 48.56 o 5 -12 1 112.45 95.32 24.64 o -7 -11 1 92.41 108.34 38.36 o -6 -11 1 63.09 102.90 36.47 o -5 -11 1 178.45 208.01 35.87 o -4 -11 1 365.78 351.44 30.84 o -3 -11 1 1213.71 1188.38 59.30 o -2 -11 1 697.48 678.59 27.37 o -1 -11 1 1506.28 1545.53 33.43 o 0 -11 1 449.29 390.89 25.23 o 1 -11 1 426.29 368.08 24.04 o 2 -11 1 1039.05 929.79 22.10 o 3 -11 1 2441.64 2398.10 106.59 o 4 -11 1 14.19 20.67 24.63 o 5 -11 1 1067.88 1158.38 83.65 o 6 -11 1 24.27 25.03 31.90 o -7 -10 1 17.39 -0.20 43.22 o -6 -10 1 4.85 22.28 42.30 o -5 -10 1 22.16 36.82 36.33 o -4 -10 1 762.52 785.92 33.34 o -3 -10 1 49.52 71.15 29.80 o -2 -10 1 242.91 242.20 28.38 o -1 -10 1 2593.72 2581.92 41.33 o 0 -10 1 513.05 497.76 33.42 o 1 -10 1 2274.73 2169.45 82.15 o 2 -10 1 1594.43 1483.31 54.36 o 3 -10 1 18.83 62.50 29.59 o 4 -10 1 1049.06 1120.13 133.46 o 5 -10 1 888.94 854.65 46.48 o 6 -10 1 123.10 119.19 31.34 o -8 -9 1 225.72 245.88 58.17 o -7 -9 1 13.91 37.07 56.92 o -6 -9 1 24.06 17.93 69.99 o -5 -9 1 307.67 325.21 37.34 o -4 -9 1 2205.77 2289.36 71.17 o -3 -9 1 636.08 649.39 39.19 o -2 -9 1 6699.05 6832.98 230.51 o -1 -9 1 64.89 63.83 26.81 o 0 -9 1 2536.85 2324.33 33.39 o 1 -9 1 2805.98 2493.46 57.13 o 2 -9 1 1410.13 1362.06 32.41 o 3 -9 1 90.56 125.64 49.22 o 4 -9 1 1543.60 1546.40 46.46 o 5 -9 1 3.23 84.31 30.51 o 6 -9 1 139.27 187.64 29.70 o 7 -9 1 0.39 26.73 34.60 o -8 -8 1 240.97 220.12 58.32 o -7 -8 1 13.41 65.57 46.41 o -6 -8 1 555.44 637.73 50.70 o -5 -8 1 228.22 246.60 46.47 o -4 -8 1 97.20 77.52 32.72 o -3 -8 1 1464.80 1457.00 47.19 o -2 -8 1 3797.17 3713.76 121.20 o -1 -8 1 712.94 771.27 30.25 o 0 -8 1 11355.94 11198.87 231.67 o 1 -8 1 11.05 53.81 25.92 o 2 -8 1 1689.24 1668.49 86.44 o 3 -8 1 1642.30 1559.73 115.66 o 4 -8 1 56.36 38.84 37.60 o 5 -8 1 26.57 -3.42 40.84 o 6 -8 1 554.84 457.01 84.68 o 7 -8 1 684.16 672.36 58.57 o -8 -7 1 145.77 115.59 37.99 o -7 -7 1 838.93 1016.26 106.98 o -6 -7 1 67.77 80.35 35.20 o -5 -7 1 406.06 524.97 36.77 o -4 -7 1 1809.90 1703.27 69.04 o -3 -7 1 10719.63 11050.88 258.28 o -2 -7 1 2.59 8.96 32.74 o -1 -7 1 10019.84 10005.88 55.27 o 0 -7 1 169.30 139.12 28.19 o 1 -7 1 1586.75 1542.85 67.92 o 2 -7 1 1265.19 1117.56 74.08 o 3 -7 1 14.26 -3.21 38.01 o 4 -7 1 49.53 41.79 39.10 o 5 -7 1 82.98 32.26 37.17 o 6 -7 1 59.65 26.23 42.99 o 7 -7 1 49.99 25.22 42.96 o -8 -6 1 1.91 31.02 36.22 o -7 -6 1 1619.52 1591.19 158.44 o -6 -6 1 143.45 186.83 44.23 o -5 -6 1 2928.01 3075.42 90.82 o -4 -6 1 943.95 858.12 33.03 o -3 -6 1 3343.49 3174.32 64.26 o -2 -6 1 1031.20 1104.95 32.08 o -1 -6 1 10756.06 11525.25 156.16 o 0 -6 1 581.06 482.95 32.22 o 1 -6 1 5593.43 5565.35 198.41 o 2 -6 1 796.47 590.92 50.80 o 3 -6 1 522.26 539.69 39.93 o 4 -6 1 28.56 42.90 39.25 o 5 -6 1 194.87 224.03 45.23 o 6 -6 1 509.58 499.16 70.92 o 7 -6 1 462.64 516.09 92.83 o 8 -6 1 128.71 227.27 100.84 o -9 -5 1 19.86 13.03 38.55 o -8 -5 1 2282.39 2385.04 169.02 o -7 -5 1 40.72 53.95 36.11 o -6 -5 1 536.38 608.81 42.46 o -5 -5 1 2218.78 2034.48 47.07 o -4 -5 1 1041.93 926.16 37.16 o -3 -5 1 3029.27 2724.92 104.98 o -2 -5 1 14959.77 14892.40 384.84 o -1 -5 1 1636.79 1589.28 37.99 o 0 -5 1 3040.09 3035.86 80.73 o 1 -5 1 708.43 786.36 45.13 o 2 -5 1 3897.31 3822.74 156.77 o 3 -5 1 591.93 581.26 41.19 o 4 -5 1 64.81 34.31 40.90 o 5 -5 1 726.32 754.89 90.62 o 6 -5 1 42.86 73.20 40.10 o 7 -5 1 0.43 69.61 32.85 o 8 -5 1 2.73 39.77 35.57 o -9 -4 1 106.19 104.65 36.18 o -8 -4 1 568.42 575.51 35.96 o -7 -4 1 27.91 48.14 35.37 o -6 -4 1 6046.87 6255.43 116.18 o -5 -4 1 3.97 43.77 42.38 o -4 -4 1 4265.69 4088.17 89.74 o -3 -4 1 2092.87 1950.05 55.25 o -2 -4 1 3366.90 3695.23 59.15 o -1 -4 1 3708.09 3265.58 42.86 o 0 -4 1 884.51 1144.95 49.68 o 1 -4 1 4720.43 3954.00 71.90 o 2 -4 1 4986.38 6083.60 208.81 o 3 -4 1 1159.49 973.63 89.65 o 4 -4 1 402.37 337.28 43.85 o 5 -4 1 148.28 166.44 46.37 o 6 -4 1 117.95 129.45 43.90 o 7 -4 1 124.10 174.36 35.11 o 8 -4 1 1127.82 1362.64 149.71 o -9 -3 1 524.78 500.19 36.30 o -8 -3 1 64.45 50.78 32.52 o -7 -3 1 1591.44 1712.77 178.49 o -6 -3 1 926.60 900.16 68.54 o -5 -3 1 512.67 519.35 43.48 o -4 -3 1 1380.81 1135.84 44.16 o -3 -3 1 95.77 164.78 37.69 o -2 -3 1 20.12 270.31 45.87 o -1 -3 1 2658.41 2891.95 65.59 o 0 -3 1 474.50 394.69 60.95 o 1 -3 1 4546.69 4363.66 117.44 o 2 -3 1 2027.09 2444.94 73.74 o 3 -3 1 1760.58 1524.31 63.03 o 4 -3 1 304.69 315.38 44.78 o 5 -3 1 150.50 247.53 68.08 o 6 -3 1 179.57 211.09 42.47 o 7 -3 1 242.36 295.41 46.32 o 8 -3 1 576.55 615.56 37.70 o -9 -2 1 130.28 99.67 33.86 o -8 -2 1 200.30 305.54 53.30 o -7 -2 1 1986.31 1984.08 117.32 o -6 -2 1 1128.11 1155.94 83.83 o -5 -2 1 4901.35 4793.00 44.62 o -4 -2 1 273.04 301.56 43.04 o -3 -2 1 603.00 594.99 49.19 o -2 -2 1 64.70 22.75 49.78 o -1 -2 1 1452.72 1056.24 61.59 o 0 -2 1 290.21 186.05 59.50 o 1 -2 1 166.88 165.46 75.04 o 2 -2 1 2097.15 1840.40 77.91 o 3 -2 1 2102.66 2589.81 143.09 o 4 -2 1 1018.31 1053.90 49.95 o 5 -2 1 114.79 133.17 49.12 o 6 -2 1 498.65 544.29 66.55 o 7 -2 1 2027.83 2019.19 165.52 o 8 -2 1 42.23 64.00 34.72 o 9 -2 1 379.55 384.81 35.05 o -9 -1 1 288.45 261.81 33.18 o -8 -1 1 215.92 214.86 32.45 o -7 -1 1 46.39 94.43 32.86 o -6 -1 1 544.94 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