# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 198.06 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.7829 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.0610 _cell_length_b 11.7630 _cell_length_c 19.3370 _cell_angle_alpha 100.873 _cell_angle_beta 100.712 _cell_angle_gamma 108.143 _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 3.96 3.31 7.63 o 2 0 0 15332.81 17922.32 1194.88 o 3 0 0 318.03 283.43 38.00 o 4 0 0 4651.84 5042.58 191.96 o 5 0 0 1191.33 1250.30 88.53 o 6 0 0 3928.53 3850.81 176.11 o 7 0 0 772.97 801.92 62.43 o 8 0 0 2189.58 2149.78 152.60 o 9 0 0 1308.03 1394.89 136.37 o 10 0 0 249.69 252.97 103.27 o 11 0 0 135.69 213.86 120.31 o -12 1 0 436.54 414.08 145.40 o -11 1 0 1.11 96.19 109.53 o -10 1 0 956.70 942.85 131.94 o -9 1 0 77.88 81.79 81.24 o -8 1 0 539.69 669.52 96.36 o -7 1 0 3941.67 3766.24 184.12 o -6 1 0 3334.08 3103.02 105.93 o -5 1 0 6810.95 6526.63 170.13 o -4 1 0 1577.36 1568.28 61.19 o -3 1 0 13409.80 11969.32 442.99 o -2 1 0 12980.01 12205.83 273.25 o -1 1 0 13795.26 14395.40 263.11 o 0 1 0 288.80 295.50 11.34 o 1 1 0 11365.53 11904.43 378.34 o 2 1 0 0.50 -5.28 21.56 o 3 1 0 20323.92 19095.98 614.22 o 4 1 0 219.44 199.71 44.90 o 5 1 0 6590.30 5700.76 223.23 o 6 1 0 1.17 1.02 56.32 o 7 1 0 5446.93 5257.74 215.48 o 8 1 0 76.70 16.40 78.51 o 9 1 0 1513.53 1733.02 159.84 o 10 1 0 29.21 79.62 108.46 o 11 1 0 379.92 453.83 138.62 o -12 2 0 6.19 108.38 120.77 o -11 2 0 421.86 439.18 121.12 o -10 2 0 9.57 -28.54 85.03 o -9 2 0 845.98 913.97 109.49 o -8 2 0 12.07 -47.12 45.89 o -7 2 0 2985.68 3023.57 111.88 o -6 2 0 33.34 46.25 59.94 o -5 2 0 962.90 1024.37 65.37 o -4 2 0 2.12 10.81 21.30 o -3 2 0 1494.57 1529.56 54.18 o -2 2 0 18405.53 17097.28 319.01 o -1 2 0 7522.18 7631.02 245.21 o 0 2 0 6360.38 6522.17 140.87 o 1 2 0 520.79 605.62 43.33 o 2 2 0 1162.61 1311.82 71.19 o 3 2 0 1391.02 1294.61 79.07 o 4 2 0 2721.85 2490.42 121.20 o 5 2 0 109.76 175.73 55.51 o 6 2 0 1629.12 1569.98 117.96 o 7 2 0 408.77 577.07 61.47 o 8 2 0 1154.62 1312.37 132.19 o 9 2 0 0.02 55.89 90.74 o 10 2 0 290.46 399.43 129.12 o 11 2 0 0.05 -78.34 124.95 o -12 3 0 286.36 254.80 126.27 o -11 3 0 4.45 65.65 103.69 o -10 3 0 923.36 1201.78 127.59 o -9 3 0 6.48 15.47 51.36 o -8 3 0 1943.67 1667.95 88.77 o -7 3 0 33.96 79.35 54.70 o -6 3 0 1709.87 1617.73 139.39 o -5 3 0 222.27 310.77 33.62 o -4 3 0 1070.23 1055.29 51.99 o -3 3 0 1094.48 1152.94 34.24 o -2 3 0 2947.55 3011.11 63.31 o -1 3 0 3728.82 4305.66 147.23 o 0 3 0 144.53 184.93 27.50 o 1 3 0 1576.12 1596.01 74.47 o 2 3 0 42.58 107.87 32.63 o 3 3 0 567.62 697.98 62.41 o 4 3 0 114.28 6.09 43.20 o 5 3 0 1529.94 1607.98 112.51 o 6 3 0 207.26 153.82 73.57 o 7 3 0 323.53 446.23 60.38 o 8 3 0 5.01 45.75 86.31 o 9 3 0 213.51 104.37 109.27 o 10 3 0 2.01 -44.82 121.54 o -12 4 0 1.83 -10.65 111.66 o -11 4 0 263.26 69.10 101.99 o -10 4 0 26.01 18.82 57.28 o -9 4 0 582.89 566.34 66.70 o -8 4 0 728.02 781.48 62.83 o -7 4 0 1939.69 1874.41 85.47 o -6 4 0 465.13 594.85 52.70 o -5 4 0 1497.48 1380.72 63.79 o -4 4 0 4852.20 4976.16 101.74 o -3 4 0 1254.37 1220.29 37.47 o -2 4 0 44.64 21.06 16.41 o -1 4 0 5643.76 5470.29 186.68 o 0 4 0 895.18 973.52 57.98 o 1 4 0 214.01 202.14 35.74 o 2 4 0 1144.78 1252.90 78.47 o 3 4 0 1.31 -19.85 38.81 o 4 4 0 446.14 527.57 68.59 o 5 4 0 2.04 -36.72 53.68 o 6 4 0 323.36 276.52 73.10 o 7 4 0 32.22 15.39 56.38 o 8 4 0 249.36 337.54 75.74 o 9 4 0 7.55 2.39 107.18 o 10 4 0 61.24 30.46 128.14 o -12 5 0 8.56 -76.82 76.27 o -11 5 0 4.23 -77.43 67.27 o -10 5 0 241.51 346.07 100.01 o -9 5 0 13.53 -16.29 47.70 o -8 5 0 393.95 362.63 54.90 o -7 5 0 18.12 -34.06 34.29 o -6 5 0 2539.00 2702.12 96.16 o -5 5 0 950.06 966.89 54.63 o -4 5 0 10.04 -10.08 16.46 o -3 5 0 1353.29 1466.37 45.02 o -2 5 0 1460.93 1795.66 101.28 o 0 5 0 669.57 754.55 61.22 o 1 5 0 705.18 797.11 65.99 o 2 5 0 1695.02 1808.68 98.24 o 3 5 0 3.61 55.17 44.05 o 4 5 0 74.02 31.27 54.44 o 5 5 0 139.25 151.96 49.89 o 6 5 0 193.14 84.59 53.27 o 7 5 0 10.52 25.87 160.01 o 8 5 0 21.62 84.15 74.24 o 9 5 0 27.45 -112.47 113.23 o -12 6 0 28.71 0.85 77.96 o -11 6 0 44.05 -4.98 66.21 o -10 6 0 1.27 -23.66 54.30 o -9 6 0 83.97 66.78 53.22 o -8 6 0 46.30 -11.92 48.46 o -7 6 0 255.38 214.92 44.30 o -6 6 0 266.57 332.47 80.30 o -5 6 0 421.37 488.71 32.87 o -4 6 0 188.75 205.33 23.69 o -3 6 0 4110.52 4040.53 166.51 o -2 6 0 90.27 148.10 26.11 o -1 6 0 1189.12 1201.78 42.48 o 0 6 0 2229.45 2409.91 111.15 o 1 6 0 2084.36 2269.49 111.15 o 2 6 0 0.02 -52.31 42.05 o 3 6 0 945.05 899.74 88.91 o 4 6 0 75.31 71.67 49.12 o 5 6 0 333.42 329.70 62.15 o 6 6 0 28.20 -0.16 58.60 o 7 6 0 211.92 305.46 73.30 o 8 6 0 1.25 -42.51 81.17 o -12 7 0 1.41 -3.92 80.80 o -11 7 0 125.49 229.45 90.72 o -10 7 0 8.74 52.18 61.19 o -9 7 0 63.79 91.08 52.08 o -8 7 0 691.09 696.80 63.19 o -7 7 0 3.95 -52.48 38.14 o -6 7 0 287.44 389.96 129.32 o -5 7 0 320.00 310.49 37.53 o -4 7 0 970.91 908.21 44.53 o -3 7 0 400.64 532.75 42.15 o -2 7 0 2507.17 2477.13 83.78 o -1 7 0 274.30 292.53 26.24 o 0 7 0 3956.85 4208.61 124.44 o 1 7 0 11.21 -21.56 33.75 o 2 7 0 2201.52 2378.35 172.13 o 3 7 0 55.31 25.48 44.53 o 4 7 0 1388.58 1279.69 86.10 o 5 7 0 25.58 -57.44 59.64 o 6 7 0 909.49 972.31 89.38 o 7 7 0 7.36 63.69 77.07 o 8 7 0 376.27 498.05 132.40 o -12 8 0 359.83 376.63 90.18 o -11 8 0 3.27 -103.12 68.74 o -10 8 0 572.16 581.49 74.43 o -9 8 0 13.77 76.63 54.79 o -8 8 0 1550.52 1667.42 105.89 o -7 8 0 0.73 26.96 45.60 o -6 8 0 2128.18 2094.44 103.35 o -5 8 0 647.20 609.53 38.18 o -4 8 0 947.36 864.18 57.19 o -3 8 0 1139.75 1180.93 60.89 o -2 8 0 737.89 753.22 39.61 o -1 8 0 3072.98 2982.22 99.96 o 0 8 0 47.08 76.96 37.07 o 1 8 0 5194.69 5032.60 150.01 o 2 8 0 446.91 627.85 106.93 o 3 8 0 2130.89 2220.90 103.91 o 4 8 0 56.72 9.41 56.21 o 5 8 0 1104.75 1198.81 94.88 o 6 8 0 10.45 131.29 78.56 o 7 8 0 553.46 470.13 98.73 o -12 9 0 72.03 202.44 152.32 o -11 9 0 719.87 799.74 94.57 o -10 9 0 58.96 51.44 110.00 o -9 9 0 821.01 907.43 111.62 o -8 9 0 253.17 239.25 57.61 o -7 9 0 1356.05 1448.04 123.01 o -6 9 0 69.88 13.50 42.32 o -5 9 0 3272.54 2976.18 83.57 o -4 9 0 73.12 112.50 37.80 o -3 9 0 3376.38 3212.98 107.30 o -2 9 0 618.84 706.04 40.18 o -1 9 0 1859.17 1821.91 83.19 o 0 9 0 185.49 203.41 50.44 o 1 9 0 1117.34 1121.63 78.03 o 2 9 0 937.35 1052.75 76.58 o 3 9 0 276.91 235.01 62.72 o 4 9 0 1150.08 1229.18 150.98 o 5 9 0 151.83 234.98 79.57 o 6 9 0 615.08 695.19 100.93 o -11 10 0 68.98 -35.44 106.42 o -10 10 0 978.07 1104.10 131.60 o -9 10 0 597.42 741.56 124.99 o -8 10 0 2622.01 2523.01 164.99 o -7 10 0 128.04 258.25 79.41 o -6 10 0 1629.14 1668.48 126.18 o -5 10 0 105.62 50.60 40.43 o -4 10 0 3105.75 2929.77 150.34 o -3 10 0 16.57 -57.17 55.34 o -2 10 0 2271.18 2255.48 137.18 o -1 10 0 5.82 63.65 67.44 o 0 10 0 1864.71 1923.06 138.71 o 1 10 0 409.91 250.28 89.68 o 2 10 0 213.75 208.58 91.17 o 3 10 0 335.69 256.54 112.13 o 4 10 0 468.23 376.30 134.66 o 5 10 0 412.50 680.81 150.72 o -11 11 0 390.76 393.29 129.17 o -10 11 0 152.90 225.32 111.44 o -9 11 0 1197.33 1232.15 138.11 o -8 11 0 82.80 23.43 79.88 o -7 11 0 1641.26 1535.22 132.75 o -6 11 0 175.75 154.39 73.49 o -5 11 0 1583.12 1398.60 121.20 o -4 11 0 2.33 6.94 61.26 o -3 11 0 1672.66 1610.07 120.01 o -2 11 0 249.72 302.98 81.03 o -1 11 0 2214.57 1964.64 144.93 o 0 11 0 3.34 -93.59 83.29 o 1 11 0 639.66 696.57 120.77 o 2 11 0 35.81 -32.38 104.16 o 3 11 0 444.21 822.29 141.52 o 4 11 0 7.78 29.48 134.32 o -10 12 0 183.41 379.02 132.28 o -9 12 0 100.42 -45.54 95.85 o -8 12 0 522.83 464.14 104.63 o -7 12 0 178.54 221.01 91.51 o -6 12 0 1425.24 1355.78 130.87 o -5 12 0 1.89 -18.83 78.85 o -4 12 0 1177.05 1188.27 115.92 o -3 12 0 193.81 245.85 84.48 o -2 12 0 757.28 1044.37 115.58 o -1 12 0 42.43 -22.49 91.08 o 0 12 0 887.32 999.47 141.18 o 1 12 0 8.02 -107.99 105.82 o 2 12 0 348.24 564.00 140.54 o 3 12 0 0.28 -131.04 132.02 o -9 13 0 13.36 57.51 105.31 o -8 13 0 48.90 -60.75 96.88 o -7 13 0 196.56 206.83 98.24 o -6 13 0 4.57 -164.95 82.48 o -5 13 0 338.37 376.85 103.61 o -4 13 0 126.11 60.88 85.76 o -3 13 0 186.43 115.36 88.27 o -2 13 0 85.54 139.26 99.22 o -1 13 0 161.24 164.70 109.83 o 0 13 0 33.41 -68.33 107.18 o 1 13 0 261.54 319.68 131.25 o -8 14 0 4.76 139.56 111.06 o -7 14 0 100.77 211.69 104.80 o -6 14 0 0.40 -38.43 97.13 o -5 14 0 75.77 85.93 103.82 o -4 14 0 13.94 41.92 94.83 o -3 14 0 1.74 216.37 101.60 o -2 14 0 30.19 89.68 110.98 o -1 14 0 13.10 -237.71 118.86 o 1 -14 1 123.96 -58.75 122.65 o 2 -14 1 16.61 102.29 115.19 o 3 -14 1 95.07 213.64 109.06 o 5 -14 1 3.34 -36.47 97.73 o 6 -14 1 29.86 141.52 103.01 o 7 -14 1 0.03 -18.79 96.70 o 8 -14 1 2.77 41.49 103.52 o -1 -13 1 16.64 -30.50 122.69 o 0 -13 1 120.14 -105.22 113.32 o 1 -13 1 86.69 124.35 107.99 o 2 -13 1 107.83 84.05 96.41 o 3 -13 1 16.10 130.96 92.10 o 4 -13 1 241.02 389.12 90.27 o 5 -13 1 1.76 77.58 85.37 o 6 -13 1 41.51 -19.09 92.44 o 7 -13 1 0.77 -60.79 89.42 o 8 -13 1 42.11 25.05 94.28 o 9 -13 1 8.09 -64.54 101.22 o -3 -12 1 167.09 288.88 143.10 o -2 -12 1 2.31 140.80 123.46 o -1 -12 1 294.86 39.53 109.87 o 0 -12 1 251.04 235.93 103.61 o 1 -12 1 325.61 252.92 101.05 o 2 -12 1 38.16 250.71 87.12 o 3 -12 1 782.72 838.39 106.33 o 4 -12 1 138.90 122.69 75.15 o 5 -12 1 984.89 704.75 98.92 o 6 -12 1 264.06 131.34 81.58 o 7 -12 1 204.32 193.66 88.70 o 8 -12 1 26.51 10.65 95.60 o 9 -12 1 154.39 200.48 99.60 o 10 -12 1 73.37 66.33 118.05 o -4 -11 1 181.88 357.94 144.25 o -3 -11 1 9.57 -28.84 112.59 o -2 -11 1 499.05 432.06 112.72 o -1 -11 1 74.00 27.82 92.44 o 0 -11 1 1149.32 1365.96 135.77 o 1 -11 1 18.67 10.05 73.19 o 2 -11 1 1175.13 1424.03 124.65 o 3 -11 1 104.24 -29.95 63.73 o 4 -11 1 1352.96 1315.18 110.21 o 5 -11 1 174.41 167.81 73.10 o 6 -11 1 1040.99 974.97 106.93 o 7 -11 1 159.45 111.32 81.16 o 8 -11 1 849.84 903.36 112.72 o 9 -11 1 10.22 -120.86 82.56 o 10 -11 1 705.42 897.95 133.43 o 11 -11 1 44.52 85.20 115.41 o -5 -10 1 253.25 779.43 153.83 o -4 -10 1 489.94 485.01 130.87 o -3 -10 1 327.80 540.68 120.82 o -2 -10 1 227.46 241.59 107.78 o -1 -10 1 636.05 615.92 65.08 o 0 -10 1 437.30 465.46 57.49 o 1 -10 1 1488.97 1336.35 80.34 o 2 -10 1 182.63 191.33 35.60 o 3 -10 1 2184.32 2286.02 135.05 o 4 -10 1 8.49 43.04 39.45 o 5 -10 1 1298.44 1250.74 71.07 o 6 -10 1 463.54 584.76 61.32 o 7 -10 1 2291.86 2431.67 108.17 o 8 -10 1 25.66 35.19 57.40 o 9 -10 1 1792.55 1838.84 115.73 o 10 -10 1 20.16 72.51 69.64 o 11 -10 1 686.72 570.52 128.61 o -6 -9 1 25.52 131.99 131.83 o -5 -9 1 1347.26 1552.13 111.46 o -4 -9 1 253.82 234.49 64.43 o -3 -9 1 1291.37 1446.37 95.64 o -2 -9 1 64.76 140.26 52.49 o -1 -9 1 963.50 1107.05 78.20 o 0 -9 1 796.28 1041.06 218.95 o 1 -9 1 930.76 1031.10 88.50 o 2 -9 1 1421.07 1367.96 56.45 o 3 -9 1 1056.31 996.73 64.08 o 4 -9 1 2481.05 2159.36 86.52 o 5 -9 1 784.79 809.35 46.94 o 6 -9 1 1207.34 1238.79 101.69 o 7 -9 1 68.84 28.03 46.31 o 8 -9 1 1185.25 1176.17 79.70 o 9 -9 1 0.18 -3.07 56.34 o 10 -9 1 1044.05 1208.59 97.19 o 11 -9 1 17.86 -46.76 75.90 o 12 -9 1 761.96 772.84 103.93 o -7 -8 1 5.38 88.47 97.54 o -6 -8 1 1221.55 1205.33 103.65 o -5 -8 1 25.95 -0.35 64.88 o -4 -8 1 1205.75 1201.57 117.58 o -3 -8 1 2.27 0.14 88.31 o -2 -8 1 5434.38 5262.44 222.21 o -1 -8 1 518.05 639.61 76.09 o 0 -8 1 5404.47 5421.60 211.90 o 1 -8 1 199.46 215.89 32.28 o 2 -8 1 3816.70 3770.09 115.59 o 3 -8 1 95.08 72.65 31.28 o 4 -8 1 1089.01 1009.00 67.45 o 5 -8 1 904.31 883.42 48.25 o 6 -8 1 2761.52 2726.19 101.10 o 7 -8 1 1719.62 1642.13 124.99 o 8 -8 1 1.65 52.03 48.64 o 9 -8 1 587.76 571.23 70.28 o 10 -8 1 9.15 5.85 75.70 o 11 -8 1 497.57 527.08 165.53 o 12 -8 1 5.94 83.53 106.14 o -8 -7 1 55.07 129.42 209.36 o -7 -7 1 639.81 1033.93 287.37 o -6 -7 1 22.35 -26.49 99.47 o -5 -7 1 953.88 978.22 82.32 o -4 -7 1 26.81 -4.81 68.12 o -3 -7 1 1991.49 1922.63 124.86 o -2 -7 1 47.45 1.58 50.31 o -1 -7 1 3172.83 2940.89 140.67 o 0 -7 1 0.82 -11.84 38.04 o 1 -7 1 2560.66 2538.84 79.33 o 2 -7 1 44.21 -27.69 33.74 o 3 -7 1 3497.77 3239.08 96.99 o 4 -7 1 51.23 22.59 22.38 o 5 -7 1 3977.63 3750.40 89.78 o 6 -7 1 16.11 21.49 44.56 o 7 -7 1 1064.16 994.01 67.51 o 8 -7 1 137.28 114.00 47.25 o 9 -7 1 369.33 375.13 62.87 o 10 -7 1 216.45 259.42 97.26 o 11 -7 1 42.82 22.57 68.40 o 12 -7 1 114.92 104.55 94.85 o -9 -6 1 9.30 -150.25 122.48 o -8 -6 1 67.90 115.52 99.90 o -7 -6 1 24.69 134.09 71.51 o -6 -6 1 52.03 48.05 90.89 o -5 -6 1 161.16 235.54 75.92 o -4 -6 1 414.14 301.66 72.21 o -3 -6 1 80.42 24.45 50.27 o -2 -6 1 3131.10 3011.18 139.82 o -1 -6 1 68.04 111.49 41.41 o 0 -6 1 2297.66 2509.64 115.45 o 2 -6 1 3436.26 3423.69 139.69 o 3 -6 1 1.67 16.21 22.37 o 4 -6 1 2555.46 2475.59 64.34 o 5 -6 1 45.47 5.89 18.90 o 6 -6 1 594.78 724.60 52.36 o 7 -6 1 106.68 66.92 37.40 o 8 -6 1 420.96 486.26 58.23 o 9 -6 1 5.67 32.12 85.99 o 10 -6 1 324.09 279.69 80.39 o 11 -6 1 56.30 73.63 66.94 o 12 -6 1 32.52 91.11 80.90 o -9 -5 1 22.57 42.43 112.68 o -8 -5 1 6.16 59.31 70.70 o -7 -5 1 106.73 26.39 63.32 o -6 -5 1 58.47 145.27 74.47 o -5 -5 1 52.63 79.20 63.86 o -4 -5 1 4.42 17.55 55.21 o -3 -5 1 23.71 14.83 43.79 o -2 -5 1 1.08 -41.28 32.72 o -1 -5 1 15.83 14.27 32.50 o 0 -5 1 13.49 23.09 27.73 o 1 -5 1 2443.48 2313.50 102.03 o 2 -5 1 15.08 52.14 27.26 o 3 -5 1 5675.44 5236.94 107.68 o 4 -5 1 798.41 807.36 54.79 o 5 -5 1 1170.13 1194.70 77.94 o 6 -5 1 3.87 11.18 31.20 o 7 -5 1 886.07 930.23 78.05 o 8 -5 1 282.34 222.33 52.17 o 9 -5 1 442.86 559.23 115.90 o 10 -5 1 26.51 13.52 103.76 o 11 -5 1 59.29 -16.47 67.12 o 12 -5 1 11.81 55.25 121.03 o -10 -4 1 0.85 25.26 126.91 o -9 -4 1 65.29 219.35 111.27 o -8 -4 1 3.37 53.94 89.12 o -7 -4 1 395.77 487.35 65.82 o -6 -4 1 76.72 212.32 73.02 o -5 -4 1 300.77 239.76 66.63 o -4 -4 1 1.61 16.49 46.14 o -3 -4 1 504.22 537.67 61.47 o -2 -4 1 876.93 923.30 67.95 o -1 -4 1 1107.97 1121.99 68.76 o 0 -4 1 25.65 37.59 16.52 o 1 -4 1 2303.98 2380.30 97.68 o 2 -4 1 6797.63 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