# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_746 _shelx_title ' I in space group P-1 redone and MOVED by GF' _shelx_refln_list_code 4 _shelx_F_calc_maximum 457.91 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8543 _cell_length_b 11.1457 _cell_length_c 11.5725 _cell_angle_alpha 109.624 _cell_angle_beta 106.173 _cell_angle_gamma 107.339 _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 1507.63 1260.39 30.70 o 2 0 0 15591.10 17916.17 165.84 o 3 0 0 57840.79 53437.21 3487.16 o 4 0 0 28.90 56.33 22.91 o 5 0 0 1790.06 1823.34 61.69 o 6 0 0 593.86 557.98 47.93 o 7 0 0 671.17 719.46 62.86 o 8 0 0 70.50 77.50 70.79 o 9 0 0 3023.03 3377.62 174.59 o -9 1 0 2348.91 2359.36 152.91 o -8 1 0 1341.85 1508.46 117.07 o -7 1 0 675.35 712.66 86.47 o -6 1 0 5522.28 5470.67 139.06 o -5 1 0 5847.34 5840.65 127.96 o -4 1 0 19082.49 20118.25 216.75 o -3 1 0 52564.91 49868.31 370.28 o -2 1 0 1383.98 1625.66 44.83 o -1 1 0 63571.35 79665.29 577.42 o 0 1 0 6579.74 6557.92 289.14 o 1 1 0 6957.99 6980.55 92.26 o 2 1 0 69950.72 71507.04 497.26 o 3 1 0 4333.39 4096.40 98.79 o 4 1 0 96.21 99.87 40.25 o 6 1 0 1932.53 1805.51 76.99 o 7 1 0 6747.57 6776.95 136.12 o 8 1 0 8023.66 8072.49 163.87 o -9 2 0 287.82 368.92 86.45 o -7 2 0 140.69 105.83 52.91 o -6 2 0 8203.25 8436.55 167.78 o -5 2 0 20138.72 20313.54 239.74 o -4 2 0 6921.18 7002.45 122.25 o -3 2 0 11722.77 11366.39 139.06 o -2 2 0 8887.43 10543.44 120.26 o -1 2 0 3497.01 4190.91 54.86 o 0 2 0 1163.36 1095.33 83.93 o 1 2 0 1206.94 1259.66 48.03 o 2 2 0 6008.86 6269.62 123.01 o 3 2 0 2774.84 2777.87 97.11 o 4 2 0 80523.64 84959.55 658.98 o 5 2 0 2142.68 2151.83 114.91 o 7 2 0 13578.26 13149.91 196.95 o 8 2 0 67.52 60.90 68.75 o -9 3 0 397.16 500.86 87.94 o -8 3 0 7803.24 7316.84 189.24 o -7 3 0 2855.60 2743.60 115.69 o -6 3 0 29.62 55.15 41.74 o -5 3 0 4687.87 4925.04 117.41 o -4 3 0 5079.12 5211.28 108.56 o -3 3 0 274.22 2163.99 70.07 o -2 3 0 86995.19 86166.13 590.49 o -1 3 0 23182.61 21651.41 523.58 o 0 3 0 5348.88 5290.48 222.18 o 1 3 0 7604.69 7026.45 283.68 o 2 3 0 2096.64 2061.71 71.00 o 3 3 0 3219.27 3121.77 80.61 o 4 3 0 1252.97 1261.86 102.18 o 5 3 0 2036.44 2211.92 129.06 o 6 3 0 1414.24 1593.56 135.72 o -10 4 0 44.39 48.44 90.91 o -9 4 0 5.92 -20.12 70.05 o -8 4 0 14063.61 14579.94 261.09 o -7 4 0 53.24 49.93 50.68 o -6 4 0 307.07 381.61 55.16 o -5 4 0 6796.11 6745.92 141.54 o -4 4 0 725.64 1910.39 81.27 o -3 4 0 21323.45 22126.11 239.71 o -2 4 0 53578.72 53090.21 443.17 o -1 4 0 21194.90 21908.40 1910.52 o 0 4 0 52.75 47.32 50.06 o 1 4 0 30643.34 31308.70 387.32 o 2 4 0 150.06 187.02 55.21 o 3 4 0 9178.57 8508.62 1068.54 o 4 4 0 1199.43 1274.36 89.09 o 5 4 0 2966.07 3000.10 233.96 o 6 4 0 127.14 49.19 97.63 o 7 4 0 1200.44 1210.05 154.33 o -10 5 0 490.99 659.63 111.06 o -9 5 0 3299.29 3600.78 161.95 o -8 5 0 139.63 207.92 70.80 o -7 5 0 765.06 632.94 74.55 o -6 5 0 63458.99 64108.39 556.16 o -5 5 0 207.28 816.11 73.04 o -4 5 0 40959.58 42145.69 393.63 o -3 5 0 61195.98 63975.29 528.32 o -2 5 0 499.25 562.17 70.12 o -1 5 0 9304.47 10032.87 1930.36 o 0 5 0 13670.85 13138.52 261.50 o 1 5 0 44.92 75.42 85.50 o 2 5 0 8504.23 8147.64 220.71 o 3 5 0 12575.46 11713.85 219.45 o 4 5 0 986.56 686.13 88.26 o 5 5 0 47.40 31.29 105.82 o 6 5 0 1829.39 2036.70 198.37 o -10 6 0 69.14 121.47 90.17 o -9 6 0 1876.16 1866.76 134.99 o -8 6 0 33.90 63.34 66.32 o -7 6 0 15783.07 14821.61 256.22 o -6 6 0 563.83 705.19 84.23 o -5 6 0 1159.78 1215.59 90.23 o -4 6 0 50874.43 52815.69 492.28 o -3 6 0 51.88 45.73 34.67 o -2 6 0 2828.38 2928.56 129.05 o -1 6 0 14905.73 14471.25 476.56 o 0 6 0 2570.09 2655.90 116.07 o 1 6 0 12067.40 12315.75 370.94 o 2 6 0 23693.01 25126.65 1154.00 o 3 6 0 1667.07 1751.17 162.52 o 4 6 0 2837.69 2748.96 244.01 o 5 6 0 7382.11 7808.19 331.91 o -10 7 0 112.55 90.17 90.91 o -9 7 0 859.20 972.84 119.28 o -8 7 0 89.57 -26.08 66.33 o -7 7 0 591.76 711.13 84.97 o -6 7 0 4728.62 4735.42 156.90 o -5 7 0 3151.38 2920.71 130.66 o -4 7 0 33.77 104.84 47.35 o -3 7 0 15538.71 14161.54 242.03 o -2 7 0 27648.04 29048.04 3167.27 o -1 7 0 38.25 -30.08 71.75 o 0 7 0 2766.49 2763.83 121.92 o 1 7 0 32145.30 32050.01 706.50 o 2 7 0 940.04 1066.95 127.85 o 3 7 0 3144.80 3496.31 249.04 o 4 7 0 3997.59 3796.64 389.67 o 5 7 0 3.87 -128.17 228.04 o -9 8 0 17.20 16.39 79.73 o -8 8 0 3834.49 3903.39 169.46 o -7 8 0 8123.34 8139.00 217.70 o -6 8 0 4002.13 4616.90 302.06 o -5 8 0 332.37 405.35 61.77 o -4 8 0 936.74 852.96 104.39 o -3 8 0 852.29 706.05 126.00 o -2 8 0 1283.55 1344.29 151.69 o -1 8 0 5023.65 4979.92 211.86 o 0 8 0 6359.45 5954.65 167.12 o 1 8 0 71.15 157.72 74.55 o 2 8 0 4861.96 5237.25 189.06 o 3 8 0 985.49 746.27 234.10 o 4 8 0 236.92 291.40 326.43 o -9 9 0 2.99 61.16 82.16 o -8 9 0 4877.07 4680.46 162.46 o -7 9 0 3419.27 3204.20 167.19 o -6 9 0 47.22 74.52 78.99 o -5 9 0 5597.24 5113.91 203.27 o -4 9 0 842.33 871.52 131.21 o -3 9 0 237.48 259.36 157.25 o -2 9 0 4344.38 4259.25 190.56 o -1 9 0 7160.90 7123.08 184.28 o 0 9 0 352.17 368.69 81.41 o 1 9 0 8004.18 8226.22 199.45 o 2 9 0 64.46 -113.28 130.41 o 3 9 0 39.83 -38.01 178.85 o -8 10 0 231.55 184.83 102.11 o -7 10 0 3164.66 3302.08 188.05 o -6 10 0 6863.28 6875.83 245.94 o -5 10 0 792.56 605.32 134.18 o -4 10 0 2178.58 2455.75 239.46 o -3 10 0 10061.79 10372.14 522.65 o -2 10 0 757.06 678.74 133.07 o -1 10 0 134.93 153.57 81.38 o 0 10 0 1462.94 1755.26 131.33 o 1 10 0 24.08 -76.75 120.72 o -8 11 0 94.68 4.47 110.30 o -7 11 0 1471.16 1675.49 172.99 o -6 11 0 1673.06 1771.86 192.40 o -5 11 0 145.06 260.09 149.79 o -4 11 0 4587.77 4374.97 383.06 o -3 11 0 1586.52 1272.94 225.96 o -2 11 0 366.13 465.93 108.82 o -1 11 0 4449.09 4793.52 174.44 o 0 11 0 1457.35 1585.99 152.48 o -6 12 0 43.93 28.31 166.93 o -5 12 0 1609.44 1530.90 276.65 o -4 12 0 11.23 84.95 242.94 o -3 12 0 2212.67 2098.14 228.99 o -2 12 0 2968.54 3020.91 238.75 o 1 -12 1 2336.18 2279.50 156.83 o 2 -12 1 308.14 159.99 98.29 o 3 -12 1 120.37 46.21 196.74 o 4 -12 1 3046.05 3123.38 367.86 o 5 -12 1 1096.02 1084.01 201.29 o 6 -12 1 650.02 386.12 146.84 o 7 -12 1 1602.20 1558.46 186.42 o -1 -11 1 724.37 648.54 105.63 o 0 -11 1 2056.61 2158.68 146.36 o 1 -11 1 358.02 241.85 90.12 o 2 -11 1 148.17 244.98 98.48 o 3 -11 1 4075.92 4502.55 420.32 o 4 -11 1 3831.24 3402.49 273.96 o 5 -11 1 635.10 682.80 142.37 o 6 -11 1 109.23 261.58 111.04 o 7 -11 1 455.53 371.18 115.53 o 8 -11 1 989.01 953.49 135.68 o -2 -10 1 839.75 1019.85 121.39 o -1 -10 1 1851.34 1860.71 144.35 o 0 -10 1 172.31 241.17 81.92 o 1 -10 1 2418.61 2185.40 137.69 o 2 -10 1 1609.54 1491.48 259.16 o 3 -10 1 10650.66 10794.74 284.45 o 4 -10 1 2190.63 1741.15 179.79 o 5 -10 1 4025.95 3611.46 188.90 o 6 -10 1 5385.64 4840.88 203.20 o 7 -10 1 8.18 5.22 83.46 o 8 -10 1 1136.52 1026.63 126.00 o -3 -9 1 6131.99 6524.43 341.42 o -2 -9 1 3084.55 3342.02 170.43 o -1 -9 1 79.61 102.25 76.32 o 0 -9 1 83.79 131.78 104.34 o 1 -9 1 5802.27 5697.08 301.60 o 2 -9 1 11.17 27.96 138.61 o 3 -9 1 1964.42 2110.05 157.85 o 4 -9 1 3801.45 3741.76 179.21 o 5 -9 1 134.49 -23.84 72.29 o 6 -9 1 764.24 983.28 106.61 o 7 -9 1 6365.71 5918.60 201.79 o 8 -9 1 3348.14 3412.75 171.65 o 9 -9 1 78.54 166.93 93.15 o -4 -8 1 1281.62 1031.16 386.96 o -3 -8 1 468.17 524.17 148.52 o -2 -8 1 591.01 504.92 159.15 o -1 -8 1 9779.40 9993.08 450.15 o 0 -8 1 7186.28 7602.51 239.42 o 1 -8 1 4525.61 4383.63 171.27 o 2 -8 1 42496.25 40687.44 1788.71 o 3 -8 1 4895.55 4807.50 552.70 o 4 -8 1 15199.11 16122.59 288.69 o 5 -8 1 274.41 269.80 72.29 o 6 -8 1 2956.85 2840.59 138.82 o 7 -8 1 406.35 468.07 83.48 o 8 -8 1 771.63 910.20 105.11 o 9 -8 1 3285.68 3106.51 164.17 o -5 -7 1 510.85 231.06 218.39 o -4 -7 1 2093.43 2097.95 198.57 o -3 -7 1 1207.98 1200.00 201.38 o -2 -7 1 8567.92 9013.63 267.77 o -1 -7 1 2293.01 2286.42 172.74 o 0 -7 1 12085.41 11555.58 296.61 o 1 -7 1 63074.89 59912.62 1411.07 o 2 -7 1 4101.24 4047.13 655.76 o 3 -7 1 1295.20 1380.57 109.64 o 4 -7 1 15716.64 15668.10 255.93 o 5 -7 1 10615.11 10093.36 206.23 o 6 -7 1 3076.57 3106.76 130.63 o 7 -7 1 244.04 269.05 68.57 o 8 -7 1 888.52 890.13 100.65 o 9 -7 1 2279.02 2492.11 152.91 o -6 -6 1 807.82 894.53 174.44 o -5 -6 1 2180.73 2461.54 221.53 o -4 -6 1 83.50 105.99 91.15 o -3 -6 1 14897.92 14611.56 1159.11 o -2 -6 1 436.80 295.51 137.29 o -1 -6 1 1873.55 2144.74 139.60 o 0 -6 1 1192.79 1313.07 106.24 o 1 -6 1 1437.86 1609.36 121.34 o 2 -6 1 1994.18 1959.73 99.52 o 3 -6 1 5553.88 5743.83 146.68 o 4 -6 1 8195.83 8315.34 167.90 o 5 -6 1 822.22 648.66 74.56 o 6 -6 1 48125.74 44380.38 454.77 o 7 -6 1 893.89 1046.74 100.65 o 8 -6 1 8677.64 8499.82 213.24 o 9 -6 1 4198.22 4309.01 176.19 o -7 -5 1 1361.12 1363.70 172.98 o -6 -5 1 1461.94 1520.43 170.02 o -5 -5 1 27.97 33.46 87.19 o -4 -5 1 5614.68 5537.38 187.61 o -3 -5 1 12448.95 11919.99 427.59 o -2 -5 1 726.36 704.71 294.13 o -1 -5 1 411.75 741.47 109.95 o 0 -5 1 59968.48 56475.98 2031.02 o 1 -5 1 805.77 892.94 86.54 o 2 -5 1 1121.07 1019.77 101.46 o 3 -5 1 2112.19 2029.20 82.87 o 4 -5 1 7007.31 6059.20 134.86 o 5 -5 1 30652.73 30153.86 330.85 o 6 -5 1 260.64 285.45 58.14 o 7 -5 1 61.36 -8.20 50.68 o 8 -5 1 8365.95 7785.88 202.74 o 9 -5 1 2245.60 2359.33 143.96 o -7 -4 1 1779.78 2120.18 176.00 o -6 -4 1 2205.36 2174.39 109.18 o -5 -4 1 1680.04 1587.44 91.16 o -4 -4 1 13.18 -16.42 43.20 o -3 -4 1 741.92 834.96 65.33 o -2 -4 1 3746.68 3789.05 106.32 o -1 -4 1 4206.55 3738.29 330.71 o 0 -4 1 10126.33 9655.24 620.24 o 1 -4 1 61271.58 60665.66 3333.07 o 2 -4 1 200.23 196.50 51.80 o 3 -4 1 210.43 630.57 59.63 o 4 -4 1 1073.55 1081.51 71.60 o 5 -4 1 3943.55 3868.60 112.84 o 6 -4 1 893.49 906.65 80.52 o 7 -4 1 627.00 691.03 84.23 o 8 -4 1 2356.04 2394.74 129.06 o 9 -4 1 483.81 439.76 90.18 o -8 -3 1 190.29 289.13 76.59 o -7 -3 1 6533.42 6577.14 404.32 o -6 -3 1 3432.26 3406.87 150.78 o -5 -3 1 1326.09 1303.58 103.66 o -4 -3 1 20407.66 20781.13 274.12 o -3 -3 1 13306.84 12705.30 198.04 o -2 -3 1 89786.52 93918.21 3025.49 o -1 -3 1 18999.62 19186.24 560.06 o 0 -3 1 54491.80 56842.46 453.66 o 1 -3 1 3174.99 3088.86 63.78 o 2 -3 1 9626.92 10430.50 133.63 o 3 -3 1 15004.72 16111.04 182.50 o 4 -3 1 44051.57 38192.52 341.72 o 5 -3 1 492.21 473.36 54.42 o 6 -3 1 217.07 243.71 53.66 o 7 -3 1 74.07 133.39 59.62 o 8 -3 1 88.12 51.42 67.07 o 9 -3 1 796.25 766.32 99.89 o -8 -2 1 627.55 740.84 185.60 o -7 -2 1 12.83 21.89 48.44 o -5 -2 1 58791.06 57902.98 507.77 o -4 -2 1 14124.33 14268.25 201.78 o -3 -2 1 36525.80 37416.61 328.69 o -2 -2 1 108394.35 123969.88 807.92 o -1 -2 1 9963.63 9841.06 400.43 o 0 -2 1 13301.81 14275.23 143.14 o 1 -2 1 5531.93 6396.44 93.38 o 2 -2 1 4932.57 5504.65 86.35 o 3 -2 1 5967.77 5725.28 102.78 o 4 -2 1 18136.98 18544.27 216.44 o 5 -2 1 39694.23 38000.26 367.52 o 6 -2 1 2182.97 2109.39 102.23 o 7 -2 1 2749.58 3220.81 132.09 o 8 -2 1 3382.01 3325.72 150.76 o 9 -2 1 47.05 30.55 81.97 o -9 -1 1 1092.71 1080.27 120.03 o -8 -1 1 55.85 47.70 70.05 o -7 -1 1 1831.12 1761.94 79.87 o -6 -1 1 5542.60 5290.40 264.26 o -5 -1 1 42.43 37.55 28.97 o -4 -1 1 147.64 137.13 35.78 o -3 -1 1 10444.90 11463.50 143.90 o -2 -1 1 16329.28 16862.09 157.26 o -1 -1 1 1105.75 1141.85 28.03 o 0 -1 1 74220.68 77189.07 9223.70 o 1 -1 1 11499.07 11991.13 470.58 o 2 -1 1 154583.55 158065.80 4964.70 o 3 -1 1 70755.66 71852.17 680.09 o 4 -1 1 13558.63 12659.87 148.07 o 5 -1 1 38494.46 37183.84 1536.16 o 6 -1 1 8300.18 8446.23 181.19 o 7 -1 1 10179.03 9892.98 214.95 o 8 -1 1 363.73 407.69 83.47 o 9 -1 1 639.02 664.88 106.59 o -9 0 1 549.42 618.66 101.37 o -8 0 1 870.26 952.74 106.61 o -7 0 1 801.76 758.93 85.73 o -6 0 1 4896.12 4719.69 127.80 o -5 0 1 4807.12 4718.72 101.32 o -4 0 1 13422.05 13471.54 397.79 o -3 0 1 1.69 12.04 31.29 o -2 0 1 5.87 16.90 9.21 o -1 0 1 61360.59 67124.88 9005.38 o 0 0 1 6924.30 7603.95 942.47 o 1 0 1 8746.81 9836.66 352.37 o 2 0 1 126180.18 142863.44 892.69 o 3 0 1 5765.68 6121.17 119.16 o 5 0 1 4229.17 3997.41 89.81 o 6 0 1 240.26 290.32 45.52 o 7 0 1 3794.35 3992.41 182.53 o 8 0 1 3535.65 3621.91 167.93 o -9 1 1 533.73 595.55 97.65 o -8 1 1 598.85 692.49 82.74 o -7 1 1 3212.61 2947.12 117.95 o -6 1 1 11351.37 11157.28 183.87 o -5 1 1 12630.70 13021.52 177.53 o -4 1 1 1800.03 1764.65 63.45 o -3 1 1 1401.99 1231.78 47.78 o -2 1 1 26501.58 25663.65 206.27 o -1 1 1 692.05 786.76 32.27 o 0 1 1 476.01 573.84 77.87 o 1 1 1 630.60 681.57 35.10 o 2 1 1 10232.09 10110.49 144.73 o 3 1 1 34120.03 36170.81 340.54 o 4 1 1 7620.57 7747.96 164.07 o 5 1 1 939.19 1025.96 95.43 o 6 1 1 2058.57 2149.42 88.87 o 7 1 1 7362.31 7498.20 153.32 o 8 1 1 92.41 4.04 64.62 o -9 2 1 414.95 528.44 86.46 o -8 2 1 9453.60 9044.74 200.63 o -7 2 1 3299.34 3083.27 118.70 o -6 2 1 34991.50 35768.56 353.46 o -5 2 1 12360.96 13382.10 180.55 o -4 2 1 18316.03 18240.28 196.37 o -3 2 1 46563.86 54601.05 395.87 o -2 2 1 11508.06 11702.58 595.69 o -1 2 1 21940.41 21514.04 584.25 o 0 2 1 40390.48 43787.40 2490.87 o 1 2 1 1847.68 1837.03 57.28 o 2 2 1 3860.58 4227.07 230.36 o 3 2 1 1744.55 1819.95 96.25 o 4 2 1 219.00 241.48 58.13 o 5 2 1 1851.16 1742.55 117.12 o 6 2 1 10141.01 10554.10 244.87 o 7 2 1 401.29 452.70 101.74 o -10 3 1 1443.13 1591.93 139.43 o -9 3 1 4591.66 4580.33 168.01 o -8 3 1 10604.50 10029.50 210.49 o -7 3 1 7432.95 7691.65 169.12 o -6 3 1 35008.37 34752.58 351.23 o -5 3 1 8503.88 8308.05 147.00 o -4 3 1 5353.07 12652.06 168.50 o -3 3 1 677.94 766.64 43.17 o -2 3 1 49842.65 49924.57 1417.03 o -1 3 1 58551.43 58817.71 1829.49 o 0 3 1 1844.23 2193.61 122.40 o 1 3 1 4155.96 4365.41 281.40 o 2 3 1 24877.28 23709.14 2227.54 o 3 3 1 6230.53 5848.31 144.05 o 4 3 1 180.05 200.36 68.20 o 5 3 1 167.78 155.76 75.27 o 6 3 1 456.75 371.19 102.12 o -10 4 1 5.12 73.03 82.71 o -9 4 1 5974.34 6070.11 188.29 o -8 4 1 1151.97 1236.24 104.39 o -7 4 1 1485.04 1625.87 100.69 o -6 4 1 16632.88 16914.17 237.97 o -5 4 1 883.14 791.91 68.60 o -4 4 1 27311.02 28256.93 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