# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_fofc _shelx_title ' SUBE25 C2/M FINAL 96.01.17' _shelx_refln_list_code 4 _shelx_F_calc_maximum 140.08 _exptl_crystal_F_000 212.00 _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 0 577.32 394.92 10.15 o 4 0 0 2002.82 1684.01 51.15 o 6 0 0 1304.66 1016.42 26.99 o 8 0 0 33.34 28.70 2.22 o 10 0 0 60.83 64.19 3.34 o 1 1 0 1122.40 908.56 27.47 o 3 1 0 541.68 479.75 12.48 o 5 1 0 220.93 161.27 4.93 o 7 1 0 116.21 99.53 4.04 o 9 1 0 53.46 52.74 3.09 o 11 1 0 100.97 100.27 3.75 o 0 2 0 348.41 342.72 8.84 o 2 2 0 5573.39 4565.48 125.52 o 4 2 0 1399.05 1403.12 36.40 o 6 2 0 119.57 90.03 3.48 o 8 2 0 483.62 439.62 13.59 o 10 2 0 3.89 5.55 1.11 o 1 3 0 274.07 209.89 5.70 o 3 3 0 293.80 250.48 6.96 o 5 3 0 11.34 13.61 1.29 o 7 3 0 390.26 394.40 11.99 o 9 3 0 44.64 55.97 3.22 o 11 3 0 13.05 13.28 1.03 o 0 4 0 611.46 496.48 13.01 o 2 4 0 1743.47 1421.43 41.02 o 4 4 0 1433.88 1261.75 32.91 o 6 4 0 106.36 112.23 4.45 o 8 4 0 152.23 146.75 5.74 o 10 4 0 75.39 78.49 3.33 o 1 5 0 659.53 632.72 16.68 o 3 5 0 24.00 22.85 1.41 o 5 5 0 169.73 168.46 5.74 o 7 5 0 61.71 65.99 3.48 o 9 5 0 40.75 48.33 2.59 o 0 6 0 984.94 858.51 22.54 o 2 6 0 788.66 674.41 18.16 o 4 6 0 94.76 73.38 3.20 o 6 6 0 618.84 603.78 17.66 o 8 6 0 8.63 10.29 1.32 o 10 6 0 31.98 31.81 1.52 o 1 7 0 267.34 255.30 7.77 o 3 7 0 57.82 58.84 2.84 o 5 7 0 268.07 250.46 8.39 o 7 7 0 29.17 27.34 2.25 o 9 7 0 148.71 162.21 5.22 o 0 8 0 374.91 365.14 10.84 o 2 8 0 356.43 312.85 9.64 o 4 8 0 71.11 64.95 3.28 o 6 8 0 237.49 218.50 7.78 o 8 8 0 6.77 8.69 1.11 o 1 9 0 271.09 241.36 7.94 o 3 9 0 24.81 21.74 1.92 o 5 9 0 19.83 21.95 1.97 o 7 9 0 57.11 59.26 2.83 o 0 10 0 27.11 30.25 2.08 o 2 10 0 200.03 189.04 6.57 o 4 10 0 123.99 127.45 4.89 o 6 10 0 4.92 4.52 0.92 o 1 11 0 3.06 4.24 0.98 o 3 11 0 26.99 29.94 1.91 o 5 11 0 0.09 0.29 0.58 < 0 12 0 44.22 44.10 2.08 o 2 12 0 42.57 43.67 2.02 o -10 0 1 165.87 156.48 6.02 o -8 0 1 318.86 258.57 8.60 o -6 0 1 88.87 66.62 2.76 o -4 0 1 3886.92 3926.39 115.98 o -2 0 1 4130.95 5106.70 138.82 o 0 0 1 574.54 562.87 14.46 o 2 0 1 19622.07 20376.24 530.35 o 4 0 1 60.11 75.82 2.78 o 6 0 1 497.58 599.34 16.82 o 8 0 1 244.64 268.31 8.92 o 10 0 1 7.08 7.35 1.02 o -11 1 1 6.98 6.74 1.08 o -9 1 1 317.15 276.34 9.38 o -7 1 1 123.57 103.53 4.11 o -5 1 1 173.70 166.59 5.12 o -3 1 1 263.65 250.37 6.87 o -1 1 1 453.28 553.25 14.44 o 1 1 1 1212.64 1234.16 36.30 o 3 1 1 201.47 224.21 6.37 o 5 1 1 237.95 289.55 8.56 o 7 1 1 81.04 91.56 4.01 o 9 1 1 44.00 47.59 2.69 o 11 1 1 11.48 9.73 0.84 o -10 2 1 139.91 133.56 5.46 o -8 2 1 26.46 20.84 1.97 o -6 2 1 1608.14 1526.63 39.90 o -4 2 1 303.32 283.18 8.12 o -2 2 1 2581.83 2945.67 90.30 o 0 2 1 5759.24 5552.25 151.18 o 2 2 1 269.89 265.44 7.26 o 4 2 1 1561.55 1565.00 40.36 o 6 2 1 381.56 425.93 12.37 o 8 2 1 24.16 26.98 2.08 o 10 2 1 90.28 98.65 3.73 o -11 3 1 165.78 170.10 5.50 o -9 3 1 34.07 35.76 2.58 o -7 3 1 93.49 83.98 3.95 o -5 3 1 812.54 938.19 25.39 o -3 3 1 111.93 136.16 4.31 o -1 3 1 196.12 185.33 5.23 o 1 3 1 88.55 69.88 2.32 o 3 3 1 238.51 227.43 6.58 o 5 3 1 144.98 149.10 5.15 o 7 3 1 0.60 0.49 0.98 < 9 3 1 115.62 137.31 5.12 o -10 4 1 0.39 0.41 0.83 < -8 4 1 313.80 313.86 10.23 o -6 4 1 478.01 502.21 14.68 o -4 4 1 239.61 214.96 6.65 o -2 4 1 2516.06 2515.03 83.07 o 0 4 1 1808.76 1647.27 42.00 o 2 4 1 370.21 320.93 8.93 o 4 4 1 685.47 620.96 16.96 o 6 4 1 388.71 389.80 11.85 o 8 4 1 25.83 29.30 2.11 o 10 4 1 27.92 28.46 1.59 o -9 5 1 104.14 118.01 4.63 o -7 5 1 72.81 77.66 3.87 o -5 5 1 92.69 85.40 3.71 o -3 5 1 196.18 195.57 6.06 o -1 5 1 101.38 109.70 3.65 o 1 5 1 341.36 344.64 9.63 o 3 5 1 410.88 406.89 11.54 o 5 5 1 0.34 0.81 0.97 < 7 5 1 78.43 90.03 4.27 o 9 5 1 19.51 22.08 1.59 o -10 6 1 55.92 56.21 2.36 o -8 6 1 117.04 112.44 4.76 o -6 6 1 40.76 41.21 2.64 o -4 6 1 1320.40 1284.59 33.98 o -2 6 1 153.11 123.08 4.27 o 0 6 1 807.72 746.45 19.93 o 2 6 1 639.85 577.87 15.92 o 4 6 1 370.17 359.88 10.88 o 6 6 1 27.86 27.81 2.32 o 8 6 1 169.77 209.30 7.06 o -9 7 1 5.69 7.53 0.94 o -7 7 1 369.95 382.08 12.02 o -5 7 1 94.41 83.95 3.93 o -3 7 1 334.52 304.20 9.33 o -1 7 1 37.37 38.02 2.13 o 1 7 1 298.19 292.87 8.89 o 3 7 1 83.94 84.82 3.72 o 5 7 1 33.98 38.54 2.53 o 7 7 1 120.93 137.28 5.57 o -8 8 1 90.81 82.32 3.48 o -6 8 1 28.94 26.11 2.09 o -4 8 1 473.32 435.72 13.11 o -2 8 1 110.53 103.94 4.26 o 0 8 1 365.26 347.15 10.49 o 2 8 1 256.02 260.40 8.45 o 4 8 1 185.77 183.65 6.63 o 6 8 1 21.56 22.33 1.99 o 8 8 1 68.54 70.86 2.71 o -7 9 1 1.51 2.13 0.94 o -5 9 1 100.27 97.14 4.18 o -3 9 1 16.14 18.45 1.76 o -1 9 1 53.62 53.03 2.88 o 1 9 1 181.14 161.75 5.95 o 3 9 1 204.32 198.86 6.97 o 5 9 1 4.88 3.18 1.15 o 7 9 1 11.43 13.85 1.09 o -6 10 1 104.50 97.93 3.82 o -4 10 1 12.55 10.84 1.31 o -2 10 1 179.41 189.95 6.57 o 0 10 1 205.28 199.76 6.86 o 2 10 1 18.73 21.20 1.80 o 4 10 1 105.77 106.59 4.27 o 6 10 1 45.33 41.46 1.93 o -3 11 1 1.25 2.55 0.86 o -1 11 1 19.88 20.83 1.63 o 1 11 1 6.77 6.44 1.07 o 3 11 1 0.18 0.35 0.70 < 0 12 1 44.18 47.23 2.10 o -10 0 2 1.53 1.52 0.98 < -8 0 2 466.19 421.72 12.89 o -6 0 2 813.13 874.10 23.52 o -4 0 2 155.60 149.93 4.75 o -2 0 2 4147.17 5048.05 147.11 o 0 0 2 2344.08 2654.58 84.95 o 2 0 2 54.64 63.35 2.38 o 4 0 2 3426.14 3398.46 101.93 o 6 0 2 3.32 2.53 0.97 o 8 0 2 94.39 101.38 4.05 o 10 0 2 28.35 25.33 1.34 o -11 1 2 226.38 218.48 7.16 o -9 1 2 13.43 11.92 1.60 o -7 1 2 575.10 546.63 15.70 o -5 1 2 131.48 145.64 4.88 o -3 1 2 103.69 125.98 4.06 o -1 1 2 74.34 75.95 2.63 o 1 1 2 81.68 86.75 2.93 o 3 1 2 412.88 432.79 11.88 o 5 1 2 13.39 16.73 1.46 o 7 1 2 77.05 83.64 3.64 o 9 1 2 16.88 15.97 1.29 o -10 2 2 38.78 35.81 2.41 o -8 2 2 433.40 419.22 12.89 o -6 2 2 74.23 68.20 3.19 o -4 2 2 2726.21 3502.08 110.39 o -2 2 2 363.21 371.82 10.26 o 0 2 2 1580.12 1671.31 42.66 o 2 2 2 1696.80 1751.77 44.90 o 4 2 2 121.60 129.92 4.51 o 6 2 2 269.14 275.69 8.62 o 8 2 2 72.72 76.28 3.37 o 10 2 2 1.76 1.97 0.51 o -9 3 2 425.66 399.53 12.51 o -7 3 2 41.03 50.17 2.95 o -5 3 2 86.05 81.77 3.61 o -3 3 2 803.63 996.87 26.37 o -1 3 2 179.79 223.09 6.56 o 1 3 2 18.55 18.49 1.25 o 3 3 2 5.84 8.82 1.07 o 5 3 2 92.38 98.64 4.01 o 7 3 2 44.93 44.69 2.46 o 9 3 2 0.75 0.53 0.63 < -10 4 2 207.09 192.71 6.70 o -8 4 2 4.09 4.22 1.39 o -6 4 2 704.21 842.37 24.06 o -4 4 2 782.87 928.22 25.25 o -2 4 2 279.27 269.85 8.03 o 0 4 2 1572.27 1666.46 42.99 o 2 4 2 760.45 803.56 21.54 o 4 4 2 118.20 134.24 4.99 o 6 4 2 160.23 171.74 6.12 o 8 4 2 64.69 65.53 2.89 o -9 5 2 71.81 72.60 3.50 o -7 5 2 193.83 236.73 8.64 o -5 5 2 66.09 72.74 3.68 o -3 5 2 55.03 49.24 2.57 o -1 5 2 92.29 97.48 3.66 o 1 5 2 100.59 111.97 4.11 o 3 5 2 59.55 65.27 3.11 o 5 5 2 139.95 160.88 5.97 o 7 5 2 0.90 1.22 0.75 < 9 5 2 21.36 20.80 1.23 o -8 6 2 178.69 193.86 7.03 o -6 6 2 248.52 254.78 8.84 o -4 6 2 75.23 75.07 3.60 o -2 6 2 1399.45 1488.82 39.07 o 0 6 2 119.99 109.82 4.22 o 2 6 2 394.84 435.79 12.73 o 4 6 2 201.44 217.37 7.47 o 6 6 2 101.78 105.89 4.39 o 8 6 2 3.00 3.77 0.74 o -9 7 2 60.65 61.82 2.70 o -7 7 2 4.41 5.83 1.31 o -5 7 2 514.64 517.82 15.31 o -3 7 2 164.79 165.16 6.04 o -1 7 2 207.20 210.40 7.07 o 1 7 2 5.00 4.22 1.20 o 3 7 2 142.30 159.51 6.00 o 5 7 2 8.57 9.97 1.41 o 7 7 2 9.24 10.41 1.07 o -8 8 2 36.55 35.66 2.09 o -6 8 2 188.85 181.85 6.52 o -4 8 2 51.24 51.29 2.91 o -2 8 2 505.73 510.12 14.92 o 0 8 2 84.01 86.95 3.93 o 2 8 2 199.34 214.33 7.41 o 4 8 2 85.61 94.88 4.23 o 6 8 2 55.43 52.70 2.53 o -7 9 2 51.85 49.15 2.37 o -5 9 2 0.22 0.73 0.92 < -3 9 2 87.85 84.28 3.83 o -1 9 2 5.22 8.00 1.35 o 1 9 2 52.37 57.31 3.06 o 3 9 2 62.50 62.37 3.10 o 5 9 2 84.96 81.46 3.28 o -4 10 2 156.27 149.00 5.21 o -2 10 2 15.13 15.14 1.45 o 0 10 2 134.90 155.32 5.57 o 2 10 2 114.46 117.98 4.49 o 4 10 2 5.67 5.83 0.87 o -3 11 2 15.90 20.49 1.41 o -1 11 2 3.93 6.71 0.97 o 1 11 2 6.59 6.99 0.97 o -10 0 3 195.26 194.92 6.53 o -8 0 3 14.43 13.92 1.68 o -6 0 3 745.66 867.01 23.87 o -4 0 3 927.34 1197.90 31.74 o -2 0 3 163.51 164.86 5.39 o 0 0 3 1549.51 1580.54 40.79 o 2 0 3 652.55 655.38 17.71 o 4 0 3 2.48 1.80 0.90 x 6 0 3 511.60 482.32 13.81 o 8 0 3 1.01 0.33 0.66 < -9 1 3 417.91 393.01 12.06 o -7 1 3 7.24 6.70 1.37 o -5 1 3 546.03 638.86 17.97 o -3 1 3 50.74 55.18 2.65 o -1 1 3 16.08 17.43 1.34 o 1 1 3 1.51 1.24 0.67 < 3 1 3 5.88 5.88 0.97 o 5 1 3 108.81 106.80 4.16 o 7 1 3 0.87 0.90 0.72 < 9 1 3 17.29 14.14 0.94 o -10 2 3 82.30 74.58 3.28 o -8 2 3 105.65 112.10 4.77 o -6 2 3 705.77 837.52 23.39 o -4 2 3 105.36 113.12 4.40 o -2 2 3 1900.16 2210.96 56.86 o 0 2 3 196.55 189.27 6.01 o 2 2 3 470.58 473.78 13.29 o 4 2 3 306.42 295.99 9.01 o 6 2 3 31.74 36.14 2.14 o 8 2 3 30.53 27.94 1.59 o -9 3 3 30.94 34.57 2.30 o -7 3 3 595.07 629.09 18.39 o -5 3 3 20.72 26.74 2.15 o -3 3 3 26.04 20.32 1.67 o -1 3 3 322.10 351.61 10.27 o 1 3 3 98.21 114.05 4.21 o 3 3 3 0.22 2.10 0.91 o 5 3 3 0.21 0.94 0.73 < 7 3 3 23.44 22.91 1.56 o -8 4 3 444.09 455.54 13.83 o -6 4 3 14.41 16.27 1.91 o -4 4 3 781.87 856.55 23.54 o -2 4 3 606.70 654.19 18.10 o 0 4 3 163.72 171.42 5.83 o 2 4 3 457.96 468.68 13.48 o 4 4 3 189.84 193.85 6.61 o 6 4 3 21.30 22.91 1.69 o 8 4 3 24.73 25.99 1.40 o -9 5 3 86.65 90.05 3.77 o -7 5 3 78.97 76.19 3.87 o -5 5 3 172.52 188.70 6.83 o -3 5 3 28.56 28.25 2.15 o -1 5 3 8.34 8.25 1.22 o 1 5 3 17.73 18.21 1.71 o 3 5 3 49.56 50.62 2.74 o 5 5 3 5.31 5.65 1.01 o 7 5 3 32.60 26.30 1.53 o -8 6 3 30.97 34.22 2.12 o -6 6 3 287.85 310.09 9.98 o -4 6 3 291.86 287.19 9.37 o -2 6 3 63.22 66.17 3.29 o 0 6 3 730.90 807.57 22.28 o 2 6 3 45.70 49.03 2.70 o 4 6 3 112.21 110.64 4.41 o 6 6 3 35.44 33.66 1.87 o -7 7 3 76.31 77.57 3.47 o -5 7 3 0.62 0.86 0.97 < -3 7 3 376.14 382.37 11.72 o -1 7 3 142.90 159.32 5.94 o 1 7 3 67.42 75.68 3.62 o 3 7 3 0.32 1.47 0.84 < 5 7 3 36.96 33.31 1.91 o -6 8 3 63.46 60.75 2.89 o -4 8 3 215.59 211.94 7.16 o -2 8 3 41.68 46.69 2.70 o 0 8 3 288.44 308.67 9.70 o 2 8 3 30.97 31.48 2.09 o 4 8 3 61.92 60.88 2.66 o -5 9 3 46.01 43.74 2.19 o -3 9 3 1.31 1.86 0.87 o -1 9 3 36.17 38.08 2.26 o 1 9 3 0.39 0.40 0.79 < 3 9 3 26.64 23.92 1.53 o -2 10 3 126.34 123.60 4.28 o 0 10 3 8.98 7.94 0.97 o 2 10 3 53.41 51.86 2.13 o -8 0 4 322.90 346.09 10.65 o -6 0 4 27.69 33.41 2.42 o -4 0 4 629.27 697.44 19.69 o -2 0 4 474.48 520.98 14.93 o 0 0 4 92.75 83.96 3.53 o 2 0 4 320.78 326.22 9.82 o 4 0 4 138.48 138.29 4.98 o 6 0 4 0.75 0.66 0.53 < -9 1 4 83.63 83.68 3.41 o -7 1 4 425.05 451.00 13.55 o -5 1 4 0.80 2.54 0.97 o -3 1 4 256.39 273.70 8.79 o -1 1 4 4.40 3.89 1.03 o 1 1 4 0.40 0.89 0.83 < 3 1 4 2.35 2.87 0.91 o 5 1 4 0.40 1.01 0.60 < 7 1 4 23.58 18.06 1.17 o -8 2 4 148.15 143.63 5.29 o -6 2 4 140.44 162.03 6.07 o -4 2 4 578.35 630.69 18.04 o -2 2 4 74.89 74.05 3.44 o 0 2 4 661.32 690.18 19.09 o 2 2 4 55.13 52.85 2.67 o 4 2 4 97.35 99.26 3.90 o 6 2 4 37.12 35.59 1.84 o -9 3 4 93.70 77.91 3.04 o -7 3 4 19.43 22.24 1.85 o -5 3 4 427.14 436.53 13.18 o -3 3 4 3.37 3.18 1.07 o -1 3 4 0.94 1.06 0.85 < 1 3 4 66.05 66.56 3.15 o 3 3 4 33.82 32.48 2.04 o 5 3 4 1.32 1.36 0.64 o 7 3 4 0.29 0.30 0.39 < -8 4 4 41.37 51.74 2.48 o -6 4 4 510.24 498.25 14.58 o -4 4 4 20.70 21.86 1.86 o -2 4 4 427.89 446.42 13.22 o 0 4 4 242.97 248.66 8.05 o 2 4 4 52.41 54.55 2.77 o 4 4 4 81.72 80.57 3.31 o 6 4 4 31.47 29.94 1.54 o -7 5 4 78.12 73.32 3.16 o -5 5 4 46.58 40.88 2.48 o -3 5 4 67.62 71.89 3.44 o -1 5 4 5.89 6.11 1.05 o 1 5 4 0.06 0.41 0.84 < 3 5 4 1.75 1.90 0.70 o 5 5 4 15.29 14.26 1.07 o -6 6 4 45.15 44.38 2.32 o -4 6 4 231.72 246.70 8.02 o -2 6 4 187.91 185.85 6.43 o 0 6 4 23.64 23.91 1.79 o 2 6 4 220.83 216.71 6.95 o 4 6 4 7.60 8.42 0.92 o -5 7 4 48.88 46.15 2.30 o -3 7 4 1.34 1.77 0.83 o -1 7 4 147.78 143.34 5.11 o 1 7 4 70.86 68.97 2.97 o 3 7 4 14.58 14.91 1.17 o -4 8 4 54.11 49.57 2.23 o -2 8 4 134.82 122.97 4.29 o 0 8 4 15.46 15.73 1.24 o 2 8 4 93.70 83.78 3.04 o -1 9 4 1.77 1.64 0.56 o -6 0 5 293.47 270.46 8.16 o -4 0 5 19.03 18.18 1.53 o -2 0 5 294.03 295.77 9.09 o 0 0 5 124.31 129.55 4.72 o 2 0 5 28.02 28.27 1.75 o 4 0 5 41.67 43.20 1.91 o -7 1 5 50.40 42.85 1.98 o -5 1 5 235.50 210.96 6.78 o -3 1 5 4.09 4.96 0.94 o -1 1 5 67.05 67.14 3.08 o 1 1 5 0.29 0.33 0.63 < 3 1 5 0.05 0.24 0.50 < -6 2 5 140.50 119.37 4.20 o -4 2 5 93.27 94.25 3.77 o -2 2 5 249.95 246.12 7.76 o 0 2 5 25.38 25.39 1.73 o 2 2 5 143.09 140.72 4.78 o 4 2 5 7.17 7.06 0.79 o -5 3 5 4.63 5.70 0.95 o -3 3 5 157.96 150.87 5.22 o -1 3 5 0.06 0.39 0.63 < 1 3 5 0.89 0.33 0.64 < 3 3 5 9.19 8.66 0.89 o -6 4 5 41.53 43.69 1.93 o -4 4 5 313.27 277.84 8.31 o -2 4 5 12.63 13.30 1.22 o 0 4 5 126.75 121.75 4.29 o 2 4 5 56.05 53.82 2.30 o -5 5 5 33.28 29.15 1.50 o -3 5 5 15.15 12.87 1.12 o -1 5 5 10.29 10.37 1.03 o 1 5 5 0.65 0.58 0.53 < -4 6 5 34.08 29.18 1.43 o -2 6 5 95.12 88.80 3.16 o 0 6 5 68.78 62.46 2.40 o