#OM6186 # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 290 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 603.81 _exptl_crystal_F_000 2952.00 _reflns_d_resolution_high 0.7704 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 22.3211 _cell_length_b 22.3211 _cell_length_c 17.2220 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 3 0 4591.43 9856.69 389.40 o -2 4 0 66383.28 45439.12 855.96 o -4 5 0 4595.79 3803.06 103.04 o -1 5 0 261897.53 227711.13 2950.56 o -3 6 0 52010.16 46507.58 1114.22 o 0 6 0 202983.17 176576.14 4081.25 o -5 7 0 1315.65 1545.24 70.28 o -2 7 0 46787.61 40085.99 631.71 o -7 8 0 175.77 270.84 41.43 o -4 8 0 7311.63 6397.92 86.96 o -1 8 0 8325.23 8492.75 101.29 o -6 9 0 6792.87 6746.77 258.76 o -3 9 0 29231.94 26184.43 575.10 o 0 9 0 14123.39 13615.25 286.92 o -8 10 0 29938.13 31704.86 689.39 o -5 10 0 3137.96 3298.61 89.03 o -2 10 0 57.99 34.26 36.32 o -10 11 0 1946.13 1861.90 69.93 o -7 11 0 7658.29 8677.47 188.45 o -4 11 0 7769.09 7647.76 252.72 o -1 11 0 54167.22 51886.55 792.57 o -9 12 0 4861.46 5117.44 110.16 o -6 12 0 302.28 387.70 37.22 o -3 12 0 65368.79 68623.70 1490.43 o 0 12 0 442.04 431.49 34.75 o -11 13 0 1575.97 1458.54 54.24 o -8 13 0 16.41 45.93 37.65 o -5 13 0 4335.55 4685.01 81.21 o -2 13 0 16731.98 17167.63 332.12 o -13 14 0 8558.69 8742.28 214.41 o -10 14 0 861.62 956.00 46.27 o -7 14 0 3729.34 4007.62 127.51 o -4 14 0 369.53 260.21 34.37 o -1 14 0 1925.15 1877.01 94.55 o -12 15 0 191.89 248.73 52.13 o -9 15 0 123.39 170.50 37.53 o -6 15 0 2.51 47.34 35.12 o -3 15 0 1352.63 1245.75 77.15 o 0 15 0 793.92 681.24 42.26 o -14 16 0 722.74 822.61 96.58 o -11 16 0 1552.33 1494.63 92.21 o -8 16 0 792.01 947.89 43.82 o -5 16 0 307.86 355.14 55.00 o -2 16 0 11987.29 12007.63 283.92 o -16 17 0 959.20 892.50 72.75 o -13 17 0 294.73 318.02 52.32 o -10 17 0 1880.85 1764.26 68.27 o -7 17 0 249.29 253.06 63.27 o -4 17 0 1598.25 1556.36 65.65 o -1 17 0 4676.76 5145.08 143.08 o -15 18 0 234.93 400.23 121.38 o -12 18 0 1329.55 1531.03 146.73 o -9 18 0 3983.05 3951.25 123.32 o -6 18 0 59.20 81.79 45.29 o -3 18 0 2299.70 2332.98 90.48 o 0 18 0 10719.35 10764.19 371.81 o -17 19 0 630.20 787.55 81.88 o -14 19 0 3127.41 2946.06 103.12 o -11 19 0 250.00 162.01 48.64 o -8 19 0 5.88 45.09 43.78 o -5 19 0 616.92 610.22 81.33 o -2 19 0 1394.48 1770.62 104.13 o -19 20 0 190.90 248.18 82.10 o -16 20 0 2070.75 2088.34 98.74 o -13 20 0 34.85 80.36 47.83 o -10 20 0 1351.33 1270.83 81.58 o -7 20 0 1075.20 1068.65 85.42 o -4 20 0 3539.03 3460.49 115.28 o -1 20 0 1403.34 1223.71 93.54 o -18 21 0 221.53 229.01 81.20 o -15 21 0 2156.88 2217.51 101.60 o -12 21 0 99.22 73.13 51.51 o -9 21 0 2170.83 2061.51 113.36 o -6 21 0 1799.91 1777.68 107.05 o -3 21 0 3583.55 3460.59 220.42 o 0 21 0 1110.22 1525.37 144.43 o -20 22 0 653.35 528.16 111.71 o -17 22 0 1056.85 1110.31 114.63 o -14 22 0 909.04 888.88 78.02 o -11 22 0 23.52 131.40 66.52 o -8 22 0 1265.89 1247.14 118.04 o -5 22 0 1004.03 850.16 104.24 o -2 22 0 2587.61 2234.60 214.39 o -22 23 0 56.34 36.51 103.56 o -19 23 0 352.41 305.02 110.81 o -16 23 0 3445.61 3404.98 152.13 o -13 23 0 12.16 48.71 70.61 o -10 23 0 17.54 47.65 69.83 o -7 23 0 0.30 78.28 74.45 o -4 23 0 306.04 196.27 84.56 o -1 23 0 0.03 75.98 145.63 o -21 24 0 163.05 346.16 101.39 o -18 24 0 59.30 218.68 98.11 o -15 24 0 250.44 214.17 84.10 o -12 24 0 66.74 103.68 101.57 o -9 24 0 1602.46 1403.92 149.62 o -6 24 0 1529.62 1383.27 130.01 o -3 24 0 18.15 0.00 117.29 o 0 24 0 103.42 180.21 132.55 o -23 25 0 1700.55 1781.84 261.88 o -20 25 0 147.28 221.10 131.70 o -17 25 0 123.98 68.56 116.85 o -14 25 0 11.27 80.95 110.50 o -11 25 0 747.82 920.45 190.62 o -8 25 0 2387.56 2217.55 221.93 o -5 25 0 813.97 902.16 140.14 o -2 25 0 1142.11 1067.02 194.64 o -22 26 0 501.77 547.87 153.89 o -19 26 0 16.43 39.34 118.50 o -16 26 0 36.20 115.52 114.94 o -13 26 0 71.45 33.39 82.20 o -10 26 0 48.10 95.53 84.33 o -7 26 0 2300.60 2082.84 169.62 o -4 26 0 392.23 209.15 143.23 o -21 27 0 3377.79 4692.52 438.39 o -18 27 0 498.81 741.60 155.45 o -15 27 0 160.62 187.83 98.87 o -12 27 0 15.90 46.12 144.80 o -9 27 0 55.13 27.91 116.79 o -6 27 0 8.16 106.76 209.09 o -20 28 0 8.53 213.92 207.38 o -17 28 0 11.09 113.14 134.22 o -14 28 0 14.27 0.00 145.12 o -11 28 0 968.12 962.41 145.14 o -8 28 0 278.25 0.00 214.76 o -3 2 1 33982.68 17379.09 314.18 o -5 3 1 1394.60 2327.55 131.49 o -2 3 1 17771.43 7372.78 208.31 o 1 3 1 5515.51 8487.44 250.24 o -7 4 1 2671.10 2764.54 97.14 o -4 4 1 7209.52 8471.75 275.04 o -1 4 1 7695.75 4071.12 51.51 o 2 4 1 50721.38 47714.97 946.45 o -9 5 1 1946.22 2381.66 58.21 o -6 5 1 148383.45 130349.78 2093.55 o -3 5 1 56699.30 53988.75 1111.39 o 0 5 1 364589.56 307891.16 4760.65 o 3 5 1 14251.39 13703.88 305.83 o -11 6 1 6034.10 6016.68 165.27 o -8 6 1 4231.38 4673.20 62.48 o -5 6 1 11234.13 8812.12 230.65 o -2 6 1 109348.02 94490.67 1458.74 o 1 6 1 84.06 148.11 73.09 o 4 6 1 3138.03 2296.26 130.08 o -13 7 1 537.23 809.35 49.74 o -10 7 1 13278.25 12959.18 226.38 o -7 7 1 1124.38 868.86 41.84 o -4 7 1 54118.11 53602.97 1501.37 o -1 7 1 11206.09 10002.18 218.03 o 2 7 1 18668.42 19128.45 478.54 o 5 7 1 6410.29 7108.79 165.58 o -15 8 1 1159.73 1084.38 50.30 o -12 8 1 12421.52 13493.79 193.19 o -9 8 1 9932.13 9839.92 202.29 o -6 8 1 417.25 705.11 58.14 o -3 8 1 12012.38 10117.25 164.37 o 0 8 1 5612.07 5266.19 126.87 o 3 8 1 1847.73 1889.83 85.63 o 6 8 1 2390.63 2826.41 76.64 o -17 9 1 5206.81 5955.01 176.05 o -14 9 1 75.00 76.80 35.44 o -11 9 1 12496.37 12255.79 154.83 o -8 9 1 34064.68 32627.49 528.40 o -5 9 1 17692.58 16220.98 265.44 o -2 9 1 443.90 617.25 34.26 o 1 9 1 847.86 979.93 70.99 o 4 9 1 6642.98 6350.13 148.20 o 7 9 1 1040.36 1107.61 55.05 o -19 10 1 1351.36 1389.24 73.38 o -16 10 1 1786.69 1831.07 59.27 o -13 10 1 3073.08 3611.09 146.14 o -10 10 1 7879.16 7401.95 159.34 o -7 10 1 18278.43 18994.87 537.22 o -4 10 1 4052.91 4068.07 95.70 o -1 10 1 41105.54 40917.04 855.18 o 2 10 1 653.52 862.87 70.91 o 5 10 1 1260.81 1283.12 63.42 o 8 10 1 3797.68 4136.71 157.75 o -21 11 1 8814.68 8837.07 329.95 o -18 11 1 42.48 97.74 42.49 o -15 11 1 6908.77 7229.42 166.13 o -12 11 1 3218.17 3121.35 120.58 o -9 11 1 11652.71 12977.66 326.33 o -6 11 1 7046.56 5850.99 98.23 o -3 11 1 34011.59 32528.65 645.99 o 0 11 1 14034.21 14173.14 320.17 o 3 11 1 0.33 40.79 37.13 o 6 11 1 10552.35 10569.89 378.05 o 9 11 1 575.64 514.22 52.91 o -23 12 1 285.32 344.36 102.84 o -20 12 1 99.45 199.21 56.73 o -17 12 1 3585.72 3426.47 79.46 o -14 12 1 13373.53 13387.96 264.00 o -11 12 1 1.20 46.50 37.80 o -8 12 1 844.41 1367.05 46.89 o -5 12 1 61.50 143.98 35.62 o -2 12 1 19946.14 19369.45 347.65 o 1 12 1 6013.97 6480.14 164.07 o 4 12 1 3313.69 3419.03 133.85 o 7 12 1 39.75 26.43 44.17 o 10 12 1 698.61 594.17 70.75 o -25 13 1 348.41 411.58 111.62 o -22 13 1 357.90 311.39 77.58 o -19 13 1 7645.55 7887.67 191.72 o -16 13 1 3537.95 3501.52 93.55 o -13 13 1 55.56 53.92 37.58 o -10 13 1 442.09 430.32 54.35 o -7 13 1 4574.72 4581.95 122.24 o -4 13 1 276.28 296.51 54.50 o -1 13 1 3.09 88.27 38.30 o 2 13 1 16.27 27.18 40.74 o 5 13 1 484.31 375.99 61.86 o 8 13 1 399.51 397.95 67.08 o 11 13 1 116.51 232.72 77.69 o -27 14 1 54.88 136.50 122.89 o -24 14 1 408.57 213.48 90.20 o -21 14 1 28.64 44.00 54.60 o -18 14 1 880.76 833.18 56.42 o -15 14 1 4108.77 4208.57 146.56 o -12 14 1 2624.10 2695.12 77.10 o -9 14 1 408.15 532.29 37.40 o -6 14 1 3.84 57.00 34.62 o -3 14 1 317.44 308.17 36.45 o 0 14 1 6659.02 6527.69 151.60 o 3 14 1 2164.77 2282.64 105.44 o 6 14 1 3070.54 3181.59 111.26 o 9 14 1 333.54 262.14 69.48 o 12 14 1 396.86 327.49 121.95 o -26 15 1 408.08 247.10 174.07 o -23 15 1 621.17 732.96 121.32 o -20 15 1 1139.99 1079.42 82.46 o -17 15 1 489.33 385.03 49.60 o -14 15 1 4.89 36.78 38.21 o -11 15 1 3746.82 3527.28 128.18 o -8 15 1 29.94 57.13 35.65 o -5 15 1 14.77 58.91 36.26 o -2 15 1 5939.89 5641.07 189.61 o 1 15 1 1289.42 1325.67 58.91 o 4 15 1 10164.42 11332.34 555.56 o 7 15 1 498.78 482.94 88.06 o 10 15 1 213.85 201.52 112.65 o 13 15 1 0.00 31.03 91.63 o -28 16 1 4.90 85.64 128.52 o -25 16 1 242.50 344.68 133.16 o -22 16 1 673.63 530.64 92.93 o -19 16 1 2397.76 2166.50 100.32 o -16 16 1 4459.52 4649.22 135.32 o -13 16 1 3.39 30.85 38.62 o -10 16 1 224.05 151.18 38.63 o -7 16 1 9.47 35.82 38.28 o -4 16 1 332.64 394.12 51.34 o -1 16 1 1062.89 1034.56 79.42 o 2 16 1 565.78 640.00 82.95 o 5 16 1 5115.53 4597.98 234.68 o 8 16 1 982.60 993.44 106.04 o 11 16 1 27.71 111.36 129.92 o -27 17 1 655.15 612.06 121.59 o -24 17 1 1259.11 1093.63 112.78 o -21 17 1 3598.37 3460.64 202.63 o -18 17 1 1922.25 1802.28 96.83 o -15 17 1 150.81 107.05 45.90 o -12 17 1 765.85 916.31 64.65 o -9 17 1 769.27 620.14 50.28 o -6 17 1 205.39 173.13 44.40 o -3 17 1 7737.01 7495.78 219.21 o 0 17 1 2101.45 2062.46 103.44 o 3 17 1 1.48 52.50 59.21 o 6 17 1 458.57 337.49 88.05 o 9 17 1 470.97 277.55 111.12 o -26 18 1 278.34 134.98 107.49 o -23 18 1 182.98 229.17 91.96 o -20 18 1 393.77 395.97 95.87 o -17 18 1 238.00 240.85 69.44 o -14 18 1 3329.58 3443.89 205.70 o -11 18 1 6016.50 6512.58 156.72 o -8 18 1 55.45 47.31 41.22 o -5 18 1 533.99 510.87 54.50 o -2 18 1 1035.75 1007.72 100.90 o 1 18 1 50.75 81.88 54.34 o 4 18 1 134.40 128.46 109.97 o 7 18 1 17.61 122.00 112.88 o 10 18 1 869.77 1055.13 203.87 o -28 19 1 279.88 284.45 119.05 o -25 19 1 2594.69 2419.22 178.63 o -22 19 1 6190.85 6957.01 240.12 o -19 19 1 31.29 186.96 54.67 o -16 19 1 93.56 142.76 46.08 o -13 19 1 364.61 409.28 59.80 o -10 19 1 30.18 55.27 51.98 o -7 19 1 378.28 368.59 69.62 o -4 19 1 8833.66 9728.73 253.98 o -1 19 1 5858.63 5559.72 259.62 o 2 19 1 5.22 48.39 60.52 o 5 19 1 1.90 103.23 88.98 o 8 19 1 1009.31 735.65 187.92 o -27 20 1 201.67 360.25 121.33 o -24 20 1 1518.58 1290.60 147.37 o -21 20 1 826.62 779.57 117.55 o -18 20 1 883.65 982.64 87.78 o -15 20 1 779.13 672.46 63.40 o -12 20 1 98.96 272.71 47.87 o -9 20 1 759.70 704.36 72.36 o -6 20 1 49.37 60.55 48.66 o -3 20 1 818.34 1022.14 162.94 o 0 20 1 3986.19 3562.79 201.93 o 3 20 1 162.80 248.42 111.82 o 6 20 1 2.02 1.40 102.31 o -26 21 1 241.64 228.46 117.84 o -23 21 1 1400.40 1374.39 133.62 o -20 21 1 703.75 730.56 111.31 o -17 21 1 2622.91 2840.82 132.68 o -14 21 1 87.19 100.97 55.11 o -11 21 1 221.89 193.28 57.58 o -8 21 1 369.67 360.69 78.21 o -5 21 1 4829.08 5071.81 271.17 o -2 21 1 0.34 129.75 78.42 o 1 21 1 4901.33 5229.37 265.33 o 4 21 1 0.00 16.20 133.92 o -25 22 1 790.79 631.05 136.25 o -22 22 1 334.62 188.81 94.81 o -19 22 1 346.47 306.29 109.35 o -16 22 1 53.97 99.75 89.17 o -13 22 1 1502.60 1616.66 100.46 o -10 22 1 238.05 187.30 56.27 o -7 22 1 38.19 190.93 74.04 o -4 22 1 621.85 576.07 116.92 o -1 22 1 820.28 709.54 152.19 o 2 22 1 206.67 220.84 137.15 o 5 22 1 1045.84 1093.34 278.51 o -24 23 1 0.39 1.40 122.97 o -21 23 1 16.36 68.31 135.13 o -18 23 1 24.33 77.40 101.03 o -15 23 1 48.90 16.28 78.47 o -12 23 1 237.05 159.48 96.08 o -9 23 1 61.25 65.13 63.28 o -6 23 1 411.44 161.51 88.12 o -3 23 1 2204.71 2336.18 254.16 o 0 23 1 1222.18 1098.84 167.55 o 3 23 1 108.24 179.78 180.55 o -23 24 1 1408.13 1534.41 204.34 o -20 24 1 133.23 139.92 93.72 o -17 24 1 795.89 802.06 120.55 o -14 24 1 240.15 441.29 107.75 o -11 24 1 10.57 20.57 118.60 o -8 24 1 531.94 496.82 88.62 o -5 24 1 6421.53 6746.94 262.40 o -2 24 1 98.95 133.60 142.26 o 1 24 1 1436.91 1514.50 261.14 o -25 25 1 878.95 273.86 433.14 o -22 25 1 125.13 341.98 136.47 o -19 25 1 97.95 170.16 98.61 o -16 25 1 8.61 121.83 86.08 o -13 25 1 607.68 708.91 117.68 o -10 25 1 2297.78 2218.36 145.62 o -7 25 1 382.15 188.51 102.00 o -4 25 1 1488.16 1913.87 164.94 o -1 25 1 238.97 336.50 182.60 o -24 26 1 36.03 139.72 424.76 o -21 26 1 737.61 734.64 152.06 o -18 26 1 1255.94 1292.32 158.41 o -15 26 1 471.73 370.12 133.56 o -12 26 1 17.72 0.00 118.40 o -9 26 1 157.41 81.96 97.30 o -6 26 1 125.10 252.85 120.00 o -3 26 1 499.26 307.76 182.04 o -20 27 1 34.96 136.48 136.20 o -17 27 1 38.71 152.31 148.95 o -14 27 1 377.31 441.04 112.09 o -11 27 1 1483.90 1580.49 151.44 o -8 27 1 444.35 318.57 124.03 o -5 27 1 197.51 564.50 185.67 o -19 28 1 357.06 193.99 151.92 o -16 28 1 432.02 367.13 113.24 o -13 28 1 372.19 303.67 126.09 o -10 28 1 161.25 210.30 129.50 o -2 2 2 46260.30 48237.17 2676.62 o 1 2 2 7376.60 10021.15 291.59 o -4 3 2 10864.37 7175.75 104.06 o -1 3 2 39239.09 24987.39 571.72 o 2 3 2 20448.45 16356.75 406.16 o -6 4 2 22686.71 19137.95 309.54 o -3 4 2 70633.98 62173.46 1131.32 o 0 4 2 55928.38 46106.20 629.12 o 3 4 2 4841.80 4983.16 212.34 o -8 5 2 5331.66 5502.96 141.03 o -5 5 2 95999.18 81786.66 1485.64 o -2 5 2 76719.91 66988.90 1733.83 o 1 5 2 35233.63 34331.11 677.51 o 4 5 2 2416.46 2090.89 102.85 o -10 6 2 6846.63 6575.71 116.73 o -7 6 2 16138.04 14249.72 289.07 o -4 6 2 75.11 306.11 35.48 o -1 6 2 142488.91 122969.80 2785.98 o 2 6 2 2.39 28.93 38.65 o 5 6 2 3031.03 2800.15 90.19 o -12 7 2 700.06 637.50 37.78 o -9 7 2 27230.08 26402.76 491.20 o -6 7 2 955.76 619.07 151.69 o -3 7 2 61195.01 58108.17 882.09 o 0 7 2 3348.30 3630.99 84.82 o 3 7 2 126.41 177.64 37.30 o 6 7 2 120.94 149.90 38.18 o -14 8 2 117.28 132.01 36.18 o -11 8 2 16281.16 17353.26 339.55 o -8 8 2 3380.89 3445.70 142.06 o -5 8 2 7056.96 5767.02 115.22 o -2 8 2 10983.37 9118.75 206.77 o 1 8 2 5870.35 5934.15 112.19 o 4 8 2 1.62 50.64 37.97 o 7 8 2 2308.20 2574.63 76.74 o -16 9 2 354.90 377.05 40.93 o -13 9 2 2293.60 2194.46 63.74 o -10 9 2 13406.19 13522.76 319.97 o -7 9 2 672.45 977.40 130.84 o 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