# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Z in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 353.98 _exptl_crystal_F_000 1368.00 _reflns_d_resolution_high 0.8382 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.7591 _cell_length_b 13.2318 _cell_length_c 21.0558 _cell_angle_alpha 90.000 _cell_angle_beta 94.610 _cell_angle_gamma 90.000 _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 2 0 -24 561.02 694.34 129.39 o 4 0 -24 710.93 859.60 149.89 o -1 1 -24 42.90 35.87 51.24 o 3 1 -24 8.27 -14.09 39.86 o -2 2 -24 1305.30 1510.38 176.79 o 2 2 -24 557.56 768.64 143.48 o 4 2 -24 100.64 141.93 60.23 o -1 3 -24 119.40 139.64 75.58 o 1 3 -24 1503.18 1547.53 190.88 o 3 3 -24 265.11 376.63 108.89 o 0 4 -24 794.44 837.82 143.48 o 2 4 -24 1235.54 1058.16 169.10 o -3 1 -23 9.85 6.41 48.68 o 1 1 -23 252.08 212.66 81.99 o 3 1 -23 105.06 79.87 47.50 o 5 1 -23 183.85 88.37 51.13 o -2 2 -23 215.10 189.60 71.74 o 2 2 -23 152.79 233.15 89.67 o 4 2 -23 644.89 779.84 101.35 o -3 3 -23 41.24 42.28 58.93 o -1 3 -23 574.18 611.07 115.30 o 1 3 -23 241.78 263.90 87.11 o 3 3 -23 123.48 66.14 46.45 o 5 3 -23 289.11 272.73 69.31 o -2 4 -23 8.18 26.90 58.93 o 0 4 -23 935.74 1211.89 161.41 o 2 4 -23 98.65 88.39 66.62 o 4 4 -23 2591.85 2866.58 163.50 o -1 5 -23 1005.82 705.87 131.95 o 1 5 -23 637.83 772.48 135.79 o 3 5 -23 954.30 1165.77 169.10 o 0 6 -23 1182.99 1582.12 192.16 o 2 6 -23 9.03 0.00 67.90 o -4 0 -22 1788.72 1680.76 158.85 o 2 0 -22 122.18 170.38 74.30 o 4 0 -22 464.73 295.93 94.80 o 6 0 -22 387.42 518.83 125.54 o -5 1 -22 888.64 907.39 99.95 o -3 1 -22 165.98 180.63 66.62 o 1 1 -22 846.37 1062.01 144.76 o 3 1 -22 478.09 450.19 75.83 o 5 1 -22 293.11 190.61 67.90 o 7 1 -22 398.36 291.67 73.87 o -4 2 -22 946.89 1058.16 151.17 o -2 2 -22 946.66 907.00 126.83 o 0 2 -22 2093.21 2158.30 104.71 o 2 2 -22 558.28 673.51 85.43 o 4 2 -22 536.11 662.07 91.49 o 6 2 -22 1546.65 1802.38 152.18 o -3 3 -22 463.70 349.73 88.39 o -1 3 -22 884.62 1015.94 136.43 o 1 3 -22 903.53 963.90 97.72 o 3 3 -22 1338.34 1428.55 125.96 o 5 3 -22 1777.50 1832.92 153.49 o -4 4 -22 495.91 818.60 133.23 o -2 4 -22 811.37 801.11 90.10 o 0 4 -22 2128.66 2267.49 190.88 o 2 4 -22 1170.93 1294.04 117.59 o 4 4 -22 526.00 700.49 94.65 o 6 4 -22 1518.68 1752.77 155.26 o -3 5 -22 271.80 157.57 73.02 o -1 5 -22 1391.21 1588.53 188.32 o 1 5 -22 747.51 819.88 138.36 o 3 5 -22 1341.33 1521.08 163.34 o 5 5 -22 1361.31 1182.40 139.64 o -2 6 -22 55.55 58.93 60.21 o 0 6 -22 510.54 490.65 115.30 o 2 6 -22 369.33 394.57 108.89 o 4 6 -22 721.06 869.59 90.04 o -1 7 -22 84.84 139.64 79.43 o 1 7 -22 71.02 122.98 79.43 o 3 7 -22 221.33 239.56 97.36 o -5 1 -21 1220.75 1004.98 102.06 o -3 1 -21 185.83 192.16 65.33 o 1 1 -21 410.17 406.74 64.32 o 3 1 -21 35.22 35.00 71.10 o 5 1 -21 143.75 5.44 37.11 o 7 1 -21 238.19 194.88 78.15 o -4 2 -21 504.78 415.07 93.52 o -2 2 -21 1074.56 1092.75 137.07 o 0 2 -21 328.28 369.35 47.04 o 2 2 -21 21.38 -14.68 31.67 o 4 2 -21 525.27 417.29 138.36 o 6 2 -21 926.21 780.30 101.40 o -5 3 -21 389.01 385.60 94.80 o -3 3 -21 8.15 24.34 44.84 o -1 3 -21 413.43 486.15 66.37 o 1 3 -21 135.47 80.71 52.52 o 3 3 -21 1180.22 1196.53 110.96 o 5 3 -21 663.42 702.42 93.67 o 7 3 -21 173.07 187.01 64.76 o -4 4 -21 493.12 516.27 106.33 o -2 4 -21 1024.79 1106.84 138.36 o 0 4 -21 286.88 142.20 62.77 o 2 4 -21 399.19 379.20 94.80 o 4 4 -21 570.03 455.70 77.00 o 6 4 -21 1886.39 1873.53 152.96 o -3 5 -21 206.01 327.95 89.67 o -1 5 -21 1248.06 1297.72 166.54 o 1 5 -21 298.57 263.90 83.27 o 3 5 -21 620.06 633.87 85.09 o 5 5 -21 795.92 1015.94 110.90 o -4 6 -21 209.15 284.40 85.83 o -2 6 -21 1251.93 1058.16 160.13 o 0 6 -21 57.01 166.54 79.43 o 2 6 -21 939.15 919.81 147.32 o 4 6 -21 726.80 769.64 127.47 o -3 7 -21 509.29 631.57 131.95 o -1 7 -21 852.82 982.58 160.13 o 1 7 -21 574.14 821.17 143.48 o 3 7 -21 860.17 944.15 155.01 o 5 7 -21 448.98 557.57 78.43 o 0 8 -21 231.39 124.26 81.99 o 2 8 -21 600.10 470.15 117.86 o -6 0 -20 3457.60 3670.26 256.21 o -4 0 -20 1813.21 1803.75 160.13 o 0 0 -20 6573.21 6609.04 324.11 o 2 0 -20 892.34 853.19 129.39 o 4 0 -20 964.14 808.35 133.23 o 6 0 -20 60.89 49.96 56.37 o 8 0 -20 325.32 184.47 94.80 o -5 1 -20 549.68 658.97 81.80 o -3 1 -20 4612.74 4541.39 267.74 o 1 1 -20 2450.86 2468.03 127.27 o 3 1 -20 1325.26 1285.10 114.52 o 5 1 -20 2027.65 1955.67 208.81 o 7 1 -20 203.50 117.41 67.90 o -6 2 -20 925.40 1010.73 102.97 o -4 2 -20 241.27 295.93 76.86 o -2 2 -20 3244.66 3496.04 221.62 o 0 2 -20 2417.26 2617.22 180.63 o 2 2 -20 277.96 302.66 85.19 o 4 2 -20 889.78 877.70 97.91 o 6 2 -20 1823.13 1768.86 145.54 o 8 2 -20 358.97 460.55 125.54 o -5 3 -20 20.27 -2.56 49.96 o -3 3 -20 1523.73 1656.42 149.89 o -1 3 -20 693.97 620.34 72.01 o 1 3 -20 544.08 599.54 103.77 o 3 3 -20 475.34 430.11 108.25 o 5 3 -20 3988.51 4051.79 192.92 o 7 3 -20 1030.25 1158.97 122.95 o -6 4 -20 386.01 511.15 112.73 o -4 4 -20 164.45 61.49 56.37 o -2 4 -20 392.45 472.71 92.24 o 0 4 -20 1043.80 1045.35 140.92 o 2 4 -20 601.17 543.67 72.01 o 4 4 -20 1160.58 1226.82 115.85 o 6 4 -20 1560.33 1727.10 145.83 o -5 5 -20 358.19 422.75 101.20 o -3 5 -20 381.10 395.85 92.24 o -1 5 -20 443.93 390.73 94.80 o 1 5 -20 883.48 962.08 139.64 o 3 5 -20 529.88 446.39 110.81 o 5 5 -20 3148.71 3053.93 165.09 o 7 5 -20 774.27 633.45 97.78 o -4 6 -20 18.83 37.15 57.65 o -2 6 -20 57.76 76.86 61.49 o 0 6 -20 500.18 252.37 83.27 o 2 6 -20 79.06 8.97 57.65 o 4 6 -20 1210.74 1171.76 114.78 o 6 6 -20 847.72 900.56 108.25 o -3 7 -20 42.53 29.46 51.24 o -1 7 -20 893.46 898.03 147.32 o 1 7 -20 179.95 289.52 93.52 o 3 7 -20 55.16 49.96 67.90 o 5 7 -20 562.74 545.48 135.15 o -2 8 -20 177.04 130.67 75.58 o 0 8 -20 187.28 139.64 78.15 o 2 8 -20 19.87 11.53 65.33 o 4 8 -20 150.58 123.56 57.26 o -1 9 -20 447.07 458.62 121.70 o 1 9 -20 145.16 237.00 99.92 o 3 9 -20 174.03 112.73 83.27 o -7 1 -19 3.55 0.93 34.39 o -5 1 -19 192.47 261.97 55.26 o -3 1 -19 274.34 293.36 73.02 o -1 1 -19 135.77 115.30 48.68 o 1 1 -19 46.60 40.50 23.85 o 3 1 -19 23.41 73.59 37.39 o 5 1 -19 1186.06 1212.83 116.38 o 7 1 -19 226.54 265.77 64.14 o 9 1 -19 535.26 453.96 83.72 o -6 2 -19 207.49 155.44 51.24 o -4 2 -19 383.50 452.22 92.24 o -2 2 -19 526.53 553.42 92.24 o 0 2 -19 825.00 1064.57 126.83 o 2 2 -19 268.70 308.30 44.21 o 4 2 -19 1030.04 989.13 100.98 o 6 2 -19 163.22 82.96 45.05 o 8 2 -19 381.33 300.54 70.59 o -7 3 -19 230.66 143.64 51.88 o -5 3 -19 648.90 786.58 124.26 o -3 3 -19 1164.56 1105.56 134.51 o -1 3 -19 662.72 640.53 96.08 o 1 3 -19 436.22 451.57 62.19 o 3 3 -19 1934.20 1895.64 100.77 o 5 3 -19 560.72 623.64 83.61 o 7 3 -19 23.45 50.31 43.45 o -6 4 -19 97.38 62.77 60.21 o -4 4 -19 44.76 44.84 49.96 o -2 4 -19 233.19 258.78 70.46 o 0 4 -19 1780.81 1696.14 151.17 o 2 4 -19 246.18 268.50 53.89 o 4 4 -19 2096.31 2097.66 103.86 o 6 4 -19 89.78 75.17 59.57 o 8 4 -19 226.56 325.32 73.49 o -5 5 -19 292.93 260.06 80.71 o -3 5 -19 279.89 353.58 81.99 o -1 5 -19 474.93 479.90 64.14 o 1 5 -19 1099.26 1113.25 147.32 o 3 5 -19 2982.36 2836.82 147.15 o 5 5 -19 564.28 568.58 66.96 o 7 5 -19 1079.22 1210.11 124.01 o -6 6 -19 41.56 39.71 64.05 o -4 6 -19 1216.32 1401.49 165.26 o -2 6 -19 254.65 251.51 60.85 o 0 6 -19 1502.88 1461.70 174.23 o 2 6 -19 45.52 48.68 55.09 o 4 6 -19 3041.85 2948.87 253.65 o 6 6 -19 442.44 433.56 62.71 o -5 7 -19 544.93 413.79 102.49 o -3 7 -19 953.22 1157.02 109.97 o -1 7 -19 1530.87 1856.27 202.41 o 1 7 -19 356.02 211.38 81.99 o 3 7 -19 1622.61 1783.52 136.15 o 5 7 -19 869.04 756.62 98.28 o -4 8 -19 1962.89 2098.58 145.59 o -2 8 -19 1622.87 1500.13 192.16 o 0 8 -19 1938.14 2308.49 206.25 o 2 8 -19 176.90 240.84 92.24 o 4 8 -19 2005.02 1881.46 150.24 o 6 8 -19 278.67 216.98 109.53 o -3 9 -19 371.58 324.11 103.77 o -1 9 -19 1681.13 1833.21 217.78 o 1 9 -19 1195.13 1146.56 175.51 o 3 9 -19 976.11 1260.57 187.04 o 0 10 -19 976.71 1056.88 174.23 o 2 10 -19 447.60 575.20 131.95 o -8 0 -18 2225.02 2509.61 212.66 o -6 0 -18 930.90 1092.75 146.04 o -4 0 -18 3833.84 3843.21 237.00 o 0 0 -18 1328.91 1542.41 129.39 o 2 0 -18 7677.02 7802.99 370.23 o 4 0 -18 8840.06 9073.81 426.60 o 6 0 -18 4862.33 4971.83 306.18 o 8 0 -18 269.16 207.53 87.11 o -7 1 -18 708.63 763.21 90.25 o -5 1 -18 1482.95 1562.96 110.88 o -3 1 -18 1937.65 1767.88 143.48 o 1 1 -18 1163.41 1381.30 76.16 o 3 1 -18 3661.89 3642.05 163.95 o 5 1 -18 3837.00 3964.73 181.11 o 7 1 -18 441.16 471.19 77.26 o 9 1 -18 531.44 704.59 101.91 o -8 2 -18 1578.98 1774.08 180.63 o -6 2 -18 792.28 668.95 82.06 o -4 2 -18 1153.30 1256.73 147.32 o -2 2 -18 3267.58 3166.80 197.28 o 0 2 -18 2858.62 2809.19 124.43 o 2 2 -18 3640.11 3661.27 124.50 o 4 2 -18 819.47 845.07 89.86 o 6 2 -18 3009.10 3010.64 161.24 o 8 2 -18 54.23 12.67 41.21 o -7 3 -18 427.86 371.58 114.66 o -5 3 -18 377.56 474.00 96.08 o -3 3 -18 159.66 198.57 61.49 o -1 3 -18 5745.04 5573.93 284.40 o 1 3 -18 47.77 48.05 22.19 o 3 3 -18 288.76 320.61 44.87 o 5 3 -18 1146.74 1388.79 190.88 o 7 3 -18 909.39 904.16 106.79 o 9 3 -18 644.51 856.63 110.63 o -6 4 -18 571.92 512.43 105.05 o -4 4 -18 173.61 49.96 48.68 o -2 4 -18 691.85 890.34 114.02 o 0 4 -18 252.22 216.25 44.14 o 2 4 -18 303.88 278.76 52.33 o 4 4 -18 1609.40 1597.66 127.99 o 6 4 -18 1334.09 1347.68 123.19 o 8 4 -18 331.13 396.78 78.67 o -7 5 -18 1207.86 1516.79 189.60 o -5 5 -18 948.24 878.81 131.95 o -3 5 -18 702.00 857.04 121.70 o -1 5 -18 629.78 620.26 69.87 o 1 5 -18 632.08 514.99 98.64 o 3 5 -18 123.49 93.10 41.64 o 5 5 -18 1392.52 1472.64 101.71 o 7 5 -18 108.04 131.69 53.42 o -6 6 -18 450.43 507.30 110.17 o -4 6 -18 15.10 -32.03 42.28 o -2 6 -18 1852.01 2082.93 160.77 o 0 6 -18 1374.61 1401.49 170.38 o 2 6 -18 371.40 394.65 63.05 o 4 6 -18 243.15 191.95 51.54 o 6 6 -18 155.40 105.53 39.10 o 8 6 -18 195.54 196.42 63.24 o -5 7 -18 1285.53 1282.35 165.26 o -3 7 -18 1351.53 1408.67 192.16 o -1 7 -18 1264.31 1350.25 170.38 o 1 7 -18 132.76 147.32 67.90 o 3 7 -18 218.01 128.25 48.51 o 5 7 -18 360.62 351.20 67.85 o 7 7 -18 34.72 18.91 37.92 o -4 8 -18 29.24 8.44 38.30 o -2 8 -18 744.20 744.30 131.95 o 0 8 -18 321.69 158.85 74.30 o 2 8 -18 161.42 192.16 81.99 o 4 8 -18 215.64 228.15 63.97 o 6 8 -18 20.78 36.23 45.05 o -3 9 -18 551.47 426.60 114.02 o -1 9 -18 95.52 125.54 78.15 o 1 9 -18 23.25 30.75 61.49 o 3 9 -18 1.95 48.68 66.62 o 5 9 -18 159.89 127.64 59.70 o -2 10 -18 383.82 370.23 111.45 o 0 10 -18 695.07 799.39 151.17 o 2 10 -18 69.49 93.52 79.43 o 4 10 -18 15.78 10.25 70.46 o 1 11 -18 11.84 0.00 65.33 o -7 1 -17 153.62 111.69 80.71 o -5 1 -17 11.65 3.72 27.13 o -3 1 -17 0.16 28.18 35.87 o 1 1 -17 8.37 6.81 17.06 o 3 1 -17 365.38 362.50 56.98 o 5 1 -17 207.13 158.33 80.07 o 7 1 -17 912.78 881.04 141.56 o 9 1 -17 194.30 113.20 54.46 o -8 2 -17 173.84 258.16 59.38 o -6 2 -17 480.88 479.63 70.09 o -4 2 -17 540.85 658.47 105.05 o -2 2 -17 1739.02 1883.17 142.20 o 0 2 -17 170.92 260.06 43.02 o 2 2 -17 47.78 19.80 20.92 o 4 2 -17 1679.74 1977.45 169.74 o 6 2 -17 1336.82 1418.98 290.80 o 8 2 -17 131.55 67.82 42.45 o -7 3 -17 65.58 58.13 36.61 o -5 3 -17 1719.38 1483.48 140.92 o -3 3 -17 583.17 776.33 107.61 o -1 3 -17 2426.83 2728.68 171.66 o 1 3 -17 249.41 306.73 37.09 o 3 3 -17 317.47 314.99 43.87 o 5 3 -17 374.28 315.27 47.06 o 7 3 -17 248.97 163.26 53.24 o 9 3 -17 23.24 -10.01 37.79 o -8 4 -17 29.60 30.75 40.35 o -6 4 -17 662.49 840.38 133.23 o -4 4 -17 886.19 860.88 119.14 o -2 4 -17 2579.95 2835.01 183.19 o 0 4 -17 68.15 34.54 27.54 o 2 4 -17 618.15 719.72 74.70 o 4 4 -17 195.93 168.30 51.22 o 6 4 -17 900.56 1030.45 84.77 o 8 4 -17 822.01 802.05 135.79 o -7 5 -17 645.64 743.02 131.95 o -5 5 -17 266.54 237.00 74.30 o -3 5 -17 813.77 913.40 120.42 o -1 5 -17 1077.64 985.08 85.70 o 1 5 -17 157.07 135.20 39.02 o 3 5 -17 1279.46 1310.56 106.41 o 5 5 -17 1743.69 1855.57 106.99 o 7 5 -17 802.83 736.40 77.40 o 9 5 -17 1283.76 1271.60 204.97 o -6 6 -17 1234.44 1578.28 181.91 o -4 6 -17 142.93 158.85 65.33 o -2 6 -17 4344.05 4400.99 222.91 o 0 6 -17 386.22 342.05 85.83 o 2 6 -17 1365.30 1278.23 113.37 o 4 6 -17 50.92 11.77 33.37 o 6 6 -17 2069.04 1959.82 186.25 o 8 6 -17 1182.23 1020.53 114.52 o -5 7 -17 1515.45 1497.57 178.07 o -3 7 -17 3195.93 2921.48 146.73 o -1 7 -17 1304.92 1272.10 165.26 o 1 7 -17 1079.08 1115.81 151.17 o 3 7 -17 1217.65 1161.81 107.07 o 5 7 -17 1474.54 1860.97 144.46 o 7 7 -17 537.58 537.39 70.71 o -6 8 -17 1129.40 1283.63 178.07 o -4 8 -17 375.22 336.98 64.14 o -2 8 -17 4047.22 4140.42 276.71 o 0 8 -17 293.54 275.43 88.39 o 2 8 -17 2955.54 2896.50 229.31 o 4 8 -17 1165.14 1169.57 113.87 o 6 8 -17 1599.62 1664.84 144.63 o -5 9 -17 1085.43 1240.91 122.13 o -3 9 -17 1584.56 1577.00 193.44 o -1 9 -17 1207.99 1236.23 171.66 o 1 9 -17 3214.24 3329.50 253.65 o 3 9 -17 3028.87 2974.49 160.24 o 5 9 -17 1106.59 1181.81 122.02 o -4 10 -17 485.29 262.62 92.24 o -2 10 -17 2527.78 2554.45 229.31 o 0 10 -17 1399.97 1240.07 183.19 o 2 10 -17 2310.30 2521.14 224.19 o 4 10 -17 942.49 963.94 112.05 o -1 11 -17 801.10 1003.08 166.54 o 1 11 -17 1294.29 1115.81 179.35 o 3 11 -17 802.81 762.24 157.57 o -8 0 -16 1742.90 1761.47 167.82 o -6 0 -16 2041.74 2116.33 171.66 o -4 0 -16 1323.70 1396.37 128.11 o 0 0 -16 2386.06 2124.01 142.20 o 2 0 -16 4753.23 4982.96 173.35 o 4 0 -16 21111.47 22427.68 832.69 o 6 0 -16 753.91 700.74 119.14 o 8 0 -16 393.56 359.98 101.20 o 10 0 -16 1193.06 1233.67 183.19 o -9 1 -16 794.03 975.44 138.36 o -7 1 -16 2506.82 2485.86 138.59 o -5 1 -16 2077.75 2111.86 116.84 o -3 1 -16 6588.90 6793.51 331.80 o -1 1 -16 948.09 851.91 97.36 o 1 1 -16 5281.31 5173.57 148.65 o 3 1 -16 2114.47 2204.43 97.76 o 5 1 -16 6259.08 6072.57 228.25 o 7 1 -16 477.83 533.00 77.90 o 9 1 -16 1177.40 1288.74 126.36 o -8 2 -16 1232.99 1392.02 121.71 o -6 2 -16 2261.74 2512.93 133.61 o -4 2 -16 2780.98 3055.35 199.85 o -2 2 -16 4304.98 4542.67 239.56 o 0 2 -16 4818.04 4752.77 226.75 o 2 2 -16 5134.57 5088.15 345.25 o 4 2 -16 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