# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' WG21_m in P1 P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 245.68 _exptl_crystal_F_000 399.89 _reflns_d_resolution_high 0.8131 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2088 _cell_length_b 8.7386 _cell_length_c 8.9678 _cell_angle_alpha 107.490 _cell_angle_beta 104.690 _cell_angle_gamma 107.429 _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 23552.72 24241.19 1349.87 o 2 0 0 6224.77 5455.76 95.71 o 3 0 0 12902.30 12014.93 235.83 o 4 0 0 15505.01 15891.42 292.03 o 5 0 0 5659.25 6987.08 251.96 o 6 0 0 3335.90 3921.78 80.58 o 7 0 0 2388.57 2557.26 128.97 o 8 0 0 2493.53 2615.83 113.51 o -9 1 0 4687.23 5026.15 174.48 o -8 1 0 3037.73 3389.56 143.00 o -7 1 0 2467.08 2528.59 67.45 o -6 1 0 7240.76 9137.67 167.24 o -5 1 0 8809.31 10603.00 243.19 o -4 1 0 5882.71 6452.38 130.62 o -3 1 0 3691.72 3193.96 72.85 o -2 1 0 20644.76 19921.78 143.94 o -1 1 0 23823.68 23310.05 1043.85 o 0 1 0 27572.49 19963.92 588.48 o 1 1 0 15522.81 11558.20 387.72 o 2 1 0 37834.12 31906.59 946.47 o 3 1 0 23132.55 24350.44 282.39 o 4 1 0 8959.43 9699.66 171.44 o 5 1 0 4483.08 5409.37 89.09 o 6 1 0 3987.85 4816.53 104.77 o 7 1 0 4005.01 4305.70 174.49 o 8 1 0 2364.42 1798.79 44.15 o -9 2 0 3131.14 3131.39 177.49 o -8 2 0 3764.97 4087.53 73.97 o -7 2 0 7576.12 8492.59 128.17 o -6 2 0 10155.21 11714.89 147.28 o -5 2 0 5293.02 6092.65 141.69 o -4 2 0 8194.92 8226.24 153.09 o -3 2 0 8809.96 9909.34 112.17 o -2 2 0 13562.26 14225.26 113.85 o -1 2 0 8763.77 7518.40 140.01 o 0 2 0 10031.49 9723.84 144.23 o 1 2 0 14206.35 11777.58 105.54 o 2 2 0 25217.10 25796.25 805.87 o 3 2 0 16610.17 17020.89 234.17 o 4 2 0 8093.93 7808.52 314.40 o 5 2 0 6476.22 8366.73 151.27 o 6 2 0 5133.66 6129.55 134.24 o 7 2 0 3650.16 3247.18 67.81 o -9 3 0 1919.87 1925.74 63.30 o -8 3 0 4569.67 4477.09 99.30 o -7 3 0 10136.06 10193.65 211.59 o -6 3 0 10275.48 11740.10 122.58 o -5 3 0 6862.90 7520.43 160.26 o -4 3 0 14121.07 16378.39 342.18 o -3 3 0 18774.15 20823.57 413.39 o -2 3 0 10841.88 10835.15 95.52 o -1 3 0 5058.79 4861.38 108.28 o 0 3 0 6510.29 5571.34 247.66 o 1 3 0 11479.74 9223.97 137.55 o 2 3 0 11550.77 11445.55 292.66 o 3 3 0 7360.51 6329.99 135.44 o 4 3 0 6463.54 6241.44 161.97 o 5 3 0 7709.75 8450.82 338.06 o 6 3 0 5568.59 5855.03 292.73 o 7 3 0 2035.31 2525.72 176.35 o -9 4 0 2602.49 2390.54 46.71 o -8 4 0 4423.78 4206.11 134.73 o -7 4 0 4288.88 3983.53 106.81 o -6 4 0 5834.39 5435.02 65.63 o -5 4 0 14489.58 17354.86 597.41 o -4 4 0 20715.48 22013.75 997.96 o -3 4 0 17173.69 19666.67 373.28 o -2 4 0 8712.91 8815.94 125.14 o -1 4 0 9460.09 8925.89 118.46 o 0 4 0 13753.54 12880.87 202.62 o 1 4 0 7865.94 7891.36 193.56 o 2 4 0 2786.22 2849.83 206.32 o 3 4 0 4988.45 3819.14 116.39 o 4 4 0 7657.22 5965.21 536.96 o 5 4 0 4234.34 3623.01 236.54 o 6 4 0 2901.77 2595.58 200.91 o -9 5 0 2074.61 1985.69 95.02 o -8 5 0 1638.04 1436.33 30.84 o -7 5 0 3062.08 2578.99 43.88 o -6 5 0 6992.62 5854.41 74.89 o -5 5 0 10614.57 8495.51 269.80 o -4 5 0 6473.37 6229.06 214.65 o -3 5 0 13940.82 14393.12 212.14 o -2 5 0 19702.35 20439.28 233.10 o -1 5 0 16155.42 16613.96 236.38 o 0 5 0 8997.63 9252.28 203.92 o 1 5 0 4277.91 4112.15 119.31 o 2 5 0 4761.50 4122.34 183.28 o 3 5 0 5667.66 4749.25 173.45 o 4 5 0 4347.79 3518.78 324.68 o 5 5 0 1527.71 1418.79 174.01 o -9 6 0 1776.23 1606.85 58.27 o -8 6 0 1529.86 1342.49 24.81 o -7 6 0 3939.96 3424.64 49.66 o -6 6 0 3716.71 3114.06 40.66 o -5 6 0 4230.53 3613.75 65.24 o -4 6 0 6141.34 5715.64 74.68 o -3 6 0 9624.45 10774.26 145.77 o -2 6 0 9153.22 10678.25 112.68 o -1 6 0 12043.70 13555.42 221.02 o 0 6 0 11019.44 11168.94 191.63 o 1 6 0 4856.95 4898.12 143.12 o 2 6 0 5968.40 5190.59 184.54 o 3 6 0 3560.46 2834.11 148.63 o 4 6 0 1702.89 1728.58 180.46 o -9 7 0 3909.09 6863.15 698.44 o -8 7 0 2183.94 1902.04 38.20 o -7 7 0 3123.32 2571.44 36.67 o -6 7 0 3354.33 2559.85 63.89 o -5 7 0 2932.31 2413.20 187.01 o -4 7 0 3745.61 4263.40 71.64 o -3 7 0 6299.80 7529.99 88.30 o -2 7 0 5282.90 6245.75 70.28 o -1 7 0 4525.08 5222.81 76.21 o 0 7 0 8459.37 8756.77 80.94 o 1 7 0 6871.71 6542.61 221.87 o 2 7 0 5343.24 4511.45 262.60 o 3 7 0 1812.40 2045.65 227.64 o -8 8 0 3526.22 3079.47 44.63 o -7 8 0 3549.57 3015.19 45.67 o -6 8 0 2721.18 2211.09 37.57 o -5 8 0 3527.43 2943.44 127.82 o -4 8 0 4993.53 5702.65 97.51 o -3 8 0 3174.21 3882.32 66.40 o -2 8 0 2270.68 2810.26 86.57 o -1 8 0 3422.92 4224.09 171.38 o 0 8 0 5730.56 5406.05 243.04 o 1 8 0 3402.33 3571.44 247.53 o 2 8 0 3249.26 5114.16 386.56 o -7 9 0 4366.75 4778.46 58.77 o -6 9 0 4727.31 4734.57 54.63 o -5 9 0 3986.09 3439.96 105.69 o -4 9 0 2789.82 2787.79 73.03 o -3 9 0 2016.77 2427.85 154.80 o -2 9 0 3883.12 5110.65 272.15 o -1 9 0 3400.16 3759.83 68.70 o 0 9 0 1700.52 1675.68 69.84 o -5 10 0 2685.04 3955.03 82.37 o -4 10 0 3451.17 3552.88 677.30 o -3 10 0 3916.53 1149.98 46.10 o -2 10 0 2400.41 1133.49 81.33 o 1 -10 1 75.47 131.16 36.83 o 2 -10 1 0.31 4.49 10.04 o 3 -10 1 34.35 90.32 17.59 o 4 -10 1 302.88 416.23 32.87 o 5 -10 1 90.69 117.21 13.70 o 6 -10 1 298.62 437.25 22.36 o -1 -9 1 15.09 -137.96 193.42 o 0 -9 1 156.34 151.40 23.04 o 1 -9 1 234.39 249.98 17.55 o 2 -9 1 4.81 14.12 6.32 o 3 -9 1 465.88 485.98 21.49 o 4 -9 1 139.34 139.27 13.34 o 5 -9 1 3.84 6.14 6.62 o 6 -9 1 16.85 13.75 5.12 o 7 -9 1 119.09 114.46 7.83 o -3 -8 1 2.65 -50.65 248.38 o -2 -8 1 120.13 43.58 132.08 o -1 -8 1 10.52 16.44 7.86 o 0 -8 1 429.48 473.64 20.77 o 1 -8 1 106.35 105.93 10.76 o 2 -8 1 161.80 154.86 12.34 o 3 -8 1 56.74 64.13 9.25 o 4 -8 1 15.48 15.78 7.87 o 5 -8 1 8.66 8.31 7.78 o 6 -8 1 170.46 141.61 10.84 o 7 -8 1 223.28 189.16 10.25 o 8 -8 1 175.15 152.61 10.91 o -4 -7 1 110.58 108.41 138.28 o -3 -7 1 381.93 378.77 132.63 o -2 -7 1 88.95 41.99 14.73 o -1 -7 1 252.00 268.56 15.34 o 0 -7 1 95.58 107.57 11.62 o 1 -7 1 754.29 796.36 21.29 o 2 -7 1 206.63 215.99 11.15 o 3 -7 1 1095.98 1237.94 27.40 o 4 -7 1 426.99 415.58 23.70 o 5 -7 1 279.77 196.41 17.82 o 6 -7 1 241.10 204.81 13.02 o 7 -7 1 7.37 7.36 4.24 o 8 -7 1 63.93 55.30 8.58 o 9 -7 1 10.67 12.11 49.16 o -5 -6 1 2.66 -1.56 81.03 o -4 -6 1 154.59 134.43 63.76 o -3 -6 1 295.56 232.97 68.70 o -2 -6 1 23.66 25.15 11.02 o -1 -6 1 73.94 69.84 9.09 o 0 -6 1 856.00 964.46 23.06 o 1 -6 1 222.03 194.01 11.20 o 2 -6 1 1310.19 1335.19 60.61 o 3 -6 1 15.18 15.38 13.19 o 4 -6 1 16.36 18.46 12.33 o 5 -6 1 56.57 55.21 11.00 o 6 -6 1 290.97 221.43 14.10 o 7 -6 1 0.97 5.66 5.38 o 8 -6 1 292.77 263.15 11.87 o 9 -6 1 70.48 74.38 7.94 o -6 -5 1 30.39 45.20 93.16 o -5 -5 1 4.04 -8.49 56.27 o -4 -5 1 165.02 82.17 54.85 o -3 -5 1 148.27 151.85 58.76 o -2 -5 1 34.90 33.22 9.84 o -1 -5 1 1294.73 1169.88 52.18 o 0 -5 1 187.22 173.54 21.52 o 1 -5 1 110.28 139.42 19.28 o 2 -5 1 163.42 107.74 18.17 o 3 -5 1 932.16 963.90 50.39 o 4 -5 1 256.92 238.84 38.09 o 5 -5 1 536.69 449.27 21.77 o 6 -5 1 47.71 56.42 11.84 o 7 -5 1 3.48 3.86 6.52 o 8 -5 1 23.13 22.49 9.59 o 9 -5 1 7.26 8.46 5.43 o -7 -4 1 10.62 41.81 83.63 o -6 -4 1 103.28 83.75 78.48 o -5 -4 1 250.60 193.86 64.14 o -4 -4 1 909.43 719.94 81.41 o -3 -4 1 53.51 35.81 33.97 o -2 -4 1 39.30 54.20 28.54 o -1 -4 1 133.78 172.95 18.62 o 0 -4 1 1.26 11.96 6.04 o 1 -4 1 289.52 232.55 17.66 o 2 -4 1 213.76 183.06 17.36 o 3 -4 1 161.34 138.92 20.81 o 4 -4 1 26.03 31.70 14.57 o 5 -4 1 228.00 330.67 63.41 o 6 -4 1 125.47 141.35 13.22 o 7 -4 1 31.73 39.18 8.75 o 8 -4 1 57.56 50.76 8.81 o 9 -4 1 70.70 69.67 6.41 o -7 -3 1 240.70 205.99 80.49 o -6 -3 1 1.27 22.31 82.67 o -5 -3 1 146.71 121.74 89.77 o -4 -3 1 1.21 6.26 18.41 o -3 -3 1 54.44 55.13 16.51 o -2 -3 1 9.94 8.39 5.20 o -1 -3 1 1975.20 2223.51 37.21 o 0 -3 1 1060.98 973.40 27.21 o 1 -3 1 552.06 476.39 19.71 o 2 -3 1 1681.97 1425.63 23.62 o 3 -3 1 27.36 27.36 7.49 o 4 -3 1 13.07 27.38 12.05 o 5 -3 1 113.75 115.14 27.15 o 6 -3 1 1.55 7.24 7.96 o 7 -3 1 86.54 92.74 16.24 o 8 -3 1 373.61 375.79 22.32 o 9 -3 1 0.13 3.68 3.75 o -8 -2 1 83.92 69.33 63.63 o -7 -2 1 31.93 32.82 14.48 o -6 -2 1 128.51 115.43 25.98 o -5 -2 1 319.37 341.16 27.93 o -4 -2 1 487.82 481.19 41.83 o -3 -2 1 480.04 538.01 36.16 o -2 -2 1 376.09 355.33 17.14 o -1 -2 1 32.88 36.43 4.46 o 0 -2 1 313.33 262.88 10.96 o 1 -2 1 651.78 691.65 11.58 o 2 -2 1 2915.34 3187.88 38.50 o 3 -2 1 62.84 47.71 8.71 o 4 -2 1 1571.69 1635.69 60.71 o 5 -2 1 319.19 367.61 42.77 o 6 -2 1 248.95 287.08 21.92 o 7 -2 1 66.96 75.45 16.15 o 8 -2 1 42.33 36.29 8.72 o 9 -2 1 20.56 26.66 5.20 o -8 -1 1 89.22 75.79 13.63 o -7 -1 1 252.98 247.42 24.63 o -6 -1 1 878.13 973.21 36.39 o -5 -1 1 580.27 601.09 50.92 o -4 -1 1 1.47 5.78 10.76 o -3 -1 1 4.39 0.11 6.66 o -2 -1 1 1292.68 1146.48 34.29 o -1 -1 1 1091.36 1097.30 23.80 o 0 -1 1 8.92 7.34 1.62 o 1 -1 1 24.04 17.33 2.64 o 2 -1 1 1641.58 1957.83 41.50 o 3 -1 1 264.70 209.33 18.39 o 4 -1 1 0.39 4.46 9.84 o 5 -1 1 1.82 2.44 18.88 o 6 -1 1 136.43 127.62 19.47 o 7 -1 1 388.67 395.22 25.70 o 8 -1 1 119.57 102.70 10.61 o -9 0 1 197.78 147.50 12.03 o -8 0 1 50.76 50.46 8.30 o -7 0 1 224.42 272.36 18.28 o -6 0 1 1.27 6.32 8.95 o -5 0 1 31.90 44.00 19.03 o -4 0 1 308.66 326.51 30.22 o -3 0 1 1122.70 928.25 39.31 o -2 0 1 159.14 128.59 9.77 o -1 0 1 605.73 601.69 19.51 o 0 0 1 220.93 200.39 13.86 o 1 0 1 165.12 123.03 7.55 o 2 0 1 534.25 731.77 40.03 o 3 0 1 12.00 2.06 7.46 o 4 0 1 320.50 396.39 35.35 o 5 0 1 0.03 2.56 7.61 o 6 0 1 229.96 237.76 24.36 o 7 0 1 295.51 310.17 22.98 o 8 0 1 7.73 8.62 6.19 o -9 1 1 0.43 0.22 3.77 o -8 1 1 58.27 55.50 8.81 o -7 1 1 298.82 363.74 20.03 o -6 1 1 372.39 382.28 19.76 o -5 1 1 558.56 681.21 49.48 o -4 1 1 8.67 1.42 9.77 o -3 1 1 832.32 680.83 25.74 o -2 1 1 518.25 469.14 24.49 o -1 1 1 4.43 6.26 2.29 o 0 1 1 529.42 525.60 44.75 o 1 1 1 187.15 161.45 9.30 o 2 1 1 7.63 6.44 4.89 o 3 1 1 286.71 236.65 22.98 o 4 1 1 683.68 826.41 56.90 o 5 1 1 74.65 106.31 14.07 o 6 1 1 0.11 6.57 12.49 o 7 1 1 7.15 12.75 9.05 o -9 2 1 208.37 229.36 14.37 o -8 2 1 5.03 10.38 5.35 o -7 2 1 169.45 216.87 16.84 o -6 2 1 24.40 24.76 8.94 o -5 2 1 205.98 234.82 34.27 o -4 2 1 27.51 43.01 17.33 o -3 2 1 125.03 135.41 14.98 o -2 2 1 1328.40 1558.34 40.84 o -1 2 1 937.25 819.65 26.29 o 0 2 1 3623.09 3715.36 148.54 o 1 2 1 82.20 120.56 9.55 o 2 2 1 1298.43 1441.98 35.94 o 3 2 1 95.96 121.68 22.23 o 4 2 1 57.93 52.66 10.50 o 5 2 1 308.99 424.76 26.94 o 6 2 1 383.20 492.73 42.53 o 7 2 1 0.46 -5.69 11.42 o -9 3 1 95.24 98.87 7.52 o -8 3 1 6.09 6.08 4.94 o -7 3 1 10.92 7.64 7.06 o -6 3 1 229.20 223.00 15.25 o -5 3 1 1.31 0.43 18.84 o -4 3 1 1138.66 1252.61 57.57 o -3 3 1 517.26 570.36 30.73 o -2 3 1 1535.71 1644.74 40.38 o -1 3 1 74.58 65.53 7.88 o 0 3 1 680.73 807.61 38.69 o 1 3 1 12.32 2.71 5.27 o 2 3 1 886.12 737.27 40.80 o 3 3 1 129.19 109.91 22.93 o 4 3 1 112.87 125.85 51.89 o 5 3 1 359.98 258.37 69.19 o 6 3 1 38.78 52.00 86.66 o -9 4 1 31.38 29.21 4.86 o -8 4 1 115.71 104.72 9.63 o -7 4 1 561.15 546.76 21.19 o -6 4 1 78.13 60.04 8.11 o -5 4 1 149.29 121.64 45.68 o -4 4 1 105.32 99.78 21.47 o -3 4 1 0.19 4.24 11.51 o -2 4 1 143.42 176.85 21.01 o -1 4 1 1020.71 1290.81 50.11 o 0 4 1 2.64 5.28 11.37 o 1 4 1 374.57 351.73 33.69 o 2 4 1 216.68 204.69 39.55 o 3 4 1 0.75 17.74 45.88 o 4 4 1 79.14 10.55 50.20 o 5 4 1 13.20 34.91 64.81 o 6 4 1 2.70 -8.77 129.01 o -9 5 1 29.22 28.96 4.67 o -8 5 1 36.01 44.30 7.13 o -7 5 1 58.20 60.10 8.62 o -6 5 1 55.43 55.71 8.85 o -5 5 1 3.06 11.96 6.53 o -4 5 1 198.48 199.11 30.98 o -3 5 1 1.36 4.04 13.09 o -2 5 1 304.56 337.36 33.44 o -1 5 1 742.69 722.39 46.17 o 0 5 1 349.62 342.74 37.95 o 1 5 1 7.70 -3.93 7.32 o 2 5 1 86.07 58.61 48.38 o 3 5 1 0.88 41.51 55.15 o 4 5 1 204.66 227.02 73.55 o 5 5 1 183.41 324.81 174.34 o -9 6 1 57.32 60.65 6.79 o -8 6 1 13.19 11.75 4.41 o -7 6 1 689.93 615.88 19.46 o -6 6 1 33.19 30.80 6.03 o -5 6 1 600.27 549.41 22.20 o -4 6 1 581.18 541.86 19.24 o -3 6 1 222.71 241.40 14.55 o -2 6 1 322.36 346.63 16.42 o -1 6 1 48.12 57.73 8.20 o 0 6 1 297.81 304.62 13.95 o 1 6 1 344.75 403.78 23.50 o 2 6 1 392.42 212.11 68.63 o 3 6 1 41.70 77.70 72.83 o 4 6 1 68.60 156.28 129.97 o -9 7 1 1.41 -14.73 49.11 o -8 7 1 184.51 164.67 8.33 o -7 7 1 227.00 211.43 10.57 o -6 7 1 346.99 300.79 14.26 o -5 7 1 0.48 0.35 4.97 o -4 7 1 82.83 103.67 11.10 o -3 7 1 54.88 64.32 10.37 o -2 7 1 923.91 1049.11 27.30 o -1 7 1 8.74 2.27 5.87 o 0 7 1 425.72 409.40 26.30 o 1 7 1 230.02 157.14 74.08 o 2 7 1 21.83 -7.79 84.09 o 3 7 1 9.26 263.79 301.48 o -8 8 1 7.61 3.56 4.74 o -7 8 1 42.50 40.39 5.57 o -6 8 1 11.61 17.60 5.34 o -5 8 1 468.46 411.88 18.67 o -4 8 1 69.46 72.47 9.62 o -3 8 1 289.75 335.02 18.65 o -2 8 1 96.72 100.45 11.97 o -1 8 1 4.98 9.73 6.88 o 0 8 1 1.48 5.15 7.81 o 1 8 1 0.45 -5.26 155.78 o -7 9 1 4.97 5.70 3.76 o -6 9 1 62.53 75.25 7.87 o -5 9 1 121.78 110.62 8.36 o -4 9 1 0.52 -1.94 5.69 o -3 9 1 38.69 53.82 10.51 o -2 9 1 2.95 11.56 7.96 o -1 9 1 0.06 11.53 12.75 o 1 -10 2 3090.78 6656.42 306.15 o 2 -10 2 3559.65 6063.10 375.10 o 3 -10 2 2918.00 3996.00 91.31 o 4 -10 2 1983.81 2423.96 52.01 o 5 -10 2 2167.07 2544.21 55.19 o 6 -10 2 2113.41 2717.44 41.71 o -1 -9 2 3597.91 5422.14 121.02 o 0 -9 2 4483.75 5266.47 101.02 o 1 -9 2 6313.92 8048.35 129.88 o 2 -9 2 3463.94 3919.22 58.23 o 3 -9 2 2781.99 2919.06 50.39 o 4 -9 2 3606.21 3410.85 55.54 o 5 -9 2 3408.39 3145.25 81.86 o 6 -9 2 2656.87 2492.01 48.50 o 7 -9 2 1577.77 1491.61 25.88 o -3 -8 2 1799.11 1775.78 195.49 o -2 -8 2 2197.18 2598.77 74.02 o -1 -8 2 4564.78 4050.51 81.33 o 0 -8 2 5057.81 5506.04 139.42 o 1 -8 2 8058.34 8656.36 107.97 o 2 -8 2 5625.76 6188.68 76.01 o 3 -8 2 4891.30 5010.47 55.33 o 4 -8 2 7097.66 6798.51 102.42 o 5 -8 2 3903.02 3234.35 84.36 o 6 -8 2 2185.31 1732.96 38.75 o 7 -8 2 2141.65 1699.14 30.93 o 8 -8 2 2380.46 2215.58 39.74 o -4 -7 2 2181.75 1703.65 163.33 o -3 -7 2 3051.58 1890.82 180.48 o -2 -7 2 4734.89 4855.02 92.88 o -1 -7 2 5148.45 5174.95 154.51 o 0 -7 2 3603.22 3994.42 67.28 o 1 -7 2 6853.44 6974.66 77.01 o 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