# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 041123B in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 225.20 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5380 _cell_length_b 10.7700 _cell_length_c 13.1250 _cell_angle_alpha 98.367 _cell_angle_beta 106.256 _cell_angle_gamma 107.266 _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 22010.69 23410.76 1037.27 o 2 0 0 10771.56 11301.83 353.96 o 3 0 0 6011.45 6015.04 200.90 o 4 0 0 2758.53 2736.80 110.05 o 5 0 0 11446.42 11647.49 384.65 o 6 0 0 12369.22 13337.32 538.37 o 7 0 0 3518.51 3622.96 169.84 o 8 0 0 2622.42 2892.72 215.76 o 9 0 0 1183.49 945.37 176.05 o 10 0 0 1007.10 913.08 201.21 o -10 1 0 1265.46 1239.33 193.47 o -9 1 0 1044.67 950.67 160.85 o -8 1 0 1673.48 1375.67 173.19 o -7 1 0 3991.39 3460.08 153.15 o -6 1 0 15267.38 15320.10 499.96 o -5 1 0 18537.23 17749.95 565.48 o -4 1 0 9948.25 9654.25 313.48 o -3 1 0 4389.86 4101.52 170.84 o -2 1 0 637.87 520.42 35.51 o -1 1 0 14240.24 14267.86 637.99 o 1 1 0 24410.38 26889.79 1196.66 o 2 1 0 9301.31 10623.00 337.34 o 3 1 0 7242.79 8252.07 271.29 o 4 1 0 6958.14 7595.04 259.18 o 5 1 0 7135.98 7787.40 272.58 o 6 1 0 7467.48 7756.72 281.66 o 7 1 0 3599.75 3868.73 175.56 o 8 1 0 1887.16 1988.45 147.75 o 9 1 0 1176.42 907.26 183.05 o -10 2 0 1558.29 1264.81 209.19 o -9 2 0 1249.40 1176.43 179.39 o -8 2 0 1225.68 1086.41 166.48 o -7 2 0 1252.98 1349.18 161.01 o -6 2 0 4005.49 3696.09 148.17 o -5 2 0 8754.93 7534.06 256.04 o -4 2 0 12076.67 11395.83 367.30 o -3 2 0 11514.96 11421.51 846.95 o -2 2 0 16323.73 16274.48 509.91 o -1 2 0 10900.64 10702.33 335.26 o 0 2 0 8832.52 9788.47 429.81 o 1 2 0 35824.80 39479.25 1755.52 o 2 2 0 14105.08 15076.79 476.20 o 3 2 0 7159.94 7573.68 255.10 o 4 2 0 3847.65 4069.90 344.11 o 5 2 0 4703.88 4669.44 184.42 o 6 2 0 2142.65 2262.29 125.51 o 7 2 0 2885.69 2932.03 151.93 o 8 2 0 1336.14 1348.50 395.92 o 9 2 0 795.16 769.36 169.95 o -10 3 0 905.14 1033.09 177.93 o -9 3 0 1328.18 1017.09 170.19 o -8 3 0 1565.33 943.07 156.76 o -7 3 0 792.69 662.49 64.47 o -6 3 0 1433.94 1404.95 95.94 o -5 3 0 7549.16 7026.63 243.74 o -4 3 0 7722.41 7675.52 260.61 o -3 3 0 9612.41 9385.53 407.21 o -2 3 0 2968.84 2809.85 90.65 o -1 3 0 129.79 113.64 29.87 o 0 3 0 1433.48 1486.75 71.59 o 1 3 0 11303.97 11408.00 538.35 o 2 3 0 9063.78 9848.06 479.02 o 3 3 0 5205.98 5545.24 199.56 o 4 3 0 1538.68 1616.88 88.30 o 5 3 0 1304.94 1340.57 90.18 o 6 3 0 321.96 330.36 66.38 o 7 3 0 1118.13 1262.98 110.02 o 8 3 0 763.26 934.12 108.14 o -10 4 0 279.25 249.74 140.81 o -9 4 0 685.08 624.80 152.07 o -8 4 0 304.38 332.07 119.03 o -7 4 0 26.42 -34.64 86.88 o -6 4 0 306.71 243.94 48.18 o -5 4 0 1360.67 1312.47 79.73 o -4 4 0 4341.87 4254.78 167.29 o -3 4 0 2374.89 2233.29 83.34 o -2 4 0 180.90 136.20 24.31 o -1 4 0 338.71 321.57 28.09 o 0 4 0 348.47 506.29 73.17 o 1 4 0 1174.76 1088.10 104.43 o 2 4 0 5214.17 5338.09 295.36 o 3 4 0 1438.98 1410.76 81.88 o 4 4 0 1609.65 1639.92 95.49 o 5 4 0 76.38 77.12 52.24 o 6 4 0 138.31 136.50 58.55 o 7 4 0 201.47 137.54 75.99 o 8 4 0 85.05 -28.82 128.74 o -10 5 0 1.58 14.60 132.64 o -9 5 0 140.79 50.13 106.97 o -8 5 0 8.81 15.63 92.88 o -7 5 0 95.02 77.40 90.77 o -6 5 0 31.34 13.91 45.91 o -5 5 0 22.31 22.01 39.11 o -4 5 0 98.79 48.32 36.13 o -3 5 0 999.20 966.50 57.51 o -2 5 0 332.46 303.31 36.06 o -1 5 0 0.20 -8.63 20.99 o 0 5 0 69.70 218.06 69.14 o 1 5 0 12.26 -42.66 57.73 o 2 5 0 3.28 15.68 66.23 o 3 5 0 63.76 78.38 41.11 o 4 5 0 51.94 19.47 69.09 o 5 5 0 7.31 34.55 76.34 o 6 5 0 102.84 89.63 65.16 o 7 5 0 14.41 91.15 110.81 o -10 6 0 150.37 48.20 123.72 o -9 6 0 10.39 -36.37 111.66 o -8 6 0 36.45 79.51 92.60 o -7 6 0 336.84 309.63 106.73 o -6 6 0 709.47 707.99 90.64 o -5 6 0 1117.68 1051.49 72.01 o -4 6 0 817.58 851.18 63.78 o -3 6 0 622.34 580.71 72.19 o -2 6 0 981.38 975.81 54.90 o -1 6 0 522.17 500.99 41.96 o 0 6 0 212.57 233.74 85.19 o 1 6 0 433.93 457.85 104.24 o 2 6 0 2029.30 2254.30 192.81 o 3 6 0 694.00 715.11 131.18 o 4 6 0 354.93 265.82 63.64 o 5 6 0 38.05 81.95 106.97 o 6 6 0 4.45 -37.31 113.16 o 7 6 0 12.53 -38.35 132.97 o -10 7 0 345.42 210.18 127.95 o -9 7 0 589.72 297.01 121.66 o -8 7 0 727.81 832.54 147.42 o -7 7 0 1033.16 1229.14 162.58 o -6 7 0 2362.81 2787.82 212.48 o -5 7 0 1149.63 1023.21 76.83 o -4 7 0 645.05 622.42 60.84 o -3 7 0 3865.86 3622.24 175.91 o -2 7 0 1351.34 1330.04 69.79 o -1 7 0 2145.60 1994.14 178.26 o 0 7 0 534.35 584.44 108.94 o 1 7 0 399.06 373.14 109.55 o 2 7 0 1114.38 1036.38 149.40 o 3 7 0 1214.49 1413.88 179.72 o 4 7 0 623.32 688.21 147.42 o 5 7 0 795.40 796.12 164.09 o 6 7 0 154.83 152.35 140.24 o -10 8 0 260.12 200.55 122.64 o -9 8 0 1107.12 1021.73 162.35 o -8 8 0 1361.91 1771.20 186.38 o -7 8 0 2457.18 2506.39 202.85 o -6 8 0 3594.39 3780.92 260.21 o -5 8 0 1773.61 1812.31 117.03 o -4 8 0 1147.52 1058.42 123.34 o -3 8 0 2954.55 2637.64 106.50 o -2 8 0 3385.62 3142.08 119.89 o -1 8 0 4648.60 4963.97 322.63 o 0 8 0 3768.66 3890.42 279.88 o 1 8 0 1432.80 1517.32 186.99 o 2 8 0 1345.67 1446.55 182.39 o 3 8 0 1578.72 2012.07 224.21 o 4 8 0 1127.02 1283.35 191.45 o 5 8 0 839.76 898.53 191.73 o -9 9 0 1044.22 974.33 170.56 o -8 9 0 1554.01 1588.20 192.76 o -7 9 0 2441.70 2994.61 236.46 o -6 9 0 3888.39 3999.26 275.04 o -5 9 0 3333.62 3024.65 218.25 o -4 9 0 1716.85 1570.25 92.61 o -3 9 0 2209.53 1999.62 96.36 o -2 9 0 3122.26 2859.30 240.31 o -1 9 0 3478.65 3340.67 260.58 o 0 9 0 2480.77 2833.25 246.27 o 1 9 0 955.55 1097.02 183.75 o 2 9 0 757.10 858.31 181.31 o 3 9 0 1137.21 1088.15 189.76 o 4 9 0 1316.57 1041.26 201.16 o -9 10 0 890.29 868.12 166.24 o -8 10 0 1298.40 1549.80 191.50 o -7 10 0 1218.79 1510.61 192.43 o -6 10 0 3310.65 3061.45 238.95 o -5 10 0 2096.23 1813.25 170.14 o -4 10 0 2282.58 2077.03 127.53 o -3 10 0 2250.38 2194.94 107.12 o -2 10 0 2101.57 2269.65 232.00 o -1 10 0 2786.85 2760.08 249.88 o 0 10 0 2987.87 3079.38 271.80 o 1 10 0 1116.12 1170.38 199.38 o 2 10 0 1238.38 1501.51 231.63 o 3 10 0 476.71 571.62 193.28 o -8 11 0 570.83 567.17 160.89 o -7 11 0 1037.28 824.98 173.14 o -6 11 0 1589.50 1356.38 184.13 o -5 11 0 1999.32 1841.51 185.49 o -4 11 0 2889.23 2938.10 160.16 o -3 11 0 1027.96 723.04 154.28 o -2 11 0 807.58 710.55 157.70 o -1 11 0 1079.06 1058.81 189.99 o 0 11 0 1507.31 1626.54 229.89 o 1 11 0 1685.89 1845.45 264.86 o -6 12 0 665.68 804.14 167.84 o -5 12 0 1739.83 1734.26 186.24 o -4 12 0 1610.27 1559.28 163.19 o -3 12 0 697.45 494.51 163.80 o -2 12 0 295.71 456.96 176.01 o -1 12 0 363.96 172.72 154.93 o 0 -12 1 901.97 539.15 198.49 o 1 -12 1 361.37 110.11 167.98 o 2 -12 1 293.01 566.60 204.12 o 3 -12 1 214.27 -187.08 152.21 o 4 -12 1 507.43 348.96 95.32 o 5 -12 1 1461.74 1608.57 184.83 o 6 -12 1 746.59 522.30 145.08 o -2 -11 1 36.85 -16.29 175.58 o -1 -11 1 538.82 323.06 176.01 o 0 -11 1 276.63 217.08 175.82 o 1 -11 1 807.74 580.92 169.58 o 2 -11 1 434.20 319.68 153.15 o 3 -11 1 235.92 157.28 117.15 o 4 -11 1 363.88 236.08 80.75 o 5 -11 1 417.09 386.09 123.06 o 6 -11 1 527.78 507.56 130.15 o 7 -11 1 419.26 799.73 159.49 o 8 -11 1 216.83 201.16 146.06 o -3 -10 1 45.17 226.51 163.94 o -2 -10 1 24.45 -69.28 148.50 o -1 -10 1 2.41 -52.19 138.46 o 0 -10 1 117.65 -95.18 133.34 o 1 -10 1 266.70 62.33 122.31 o 2 -10 1 167.93 139.63 122.97 o 3 -10 1 201.41 277.26 66.33 o 4 -10 1 43.57 79.06 69.38 o 5 -10 1 4.95 11.12 102.74 o 6 -10 1 198.68 72.80 110.16 o 7 -10 1 88.16 132.78 118.28 o 8 -10 1 49.50 53.98 118.42 o 9 -10 1 187.58 64.11 126.68 o -4 -9 1 3.22 56.37 143.25 o -3 -9 1 10.38 -64.44 142.07 o -2 -9 1 12.96 -59.75 139.21 o -1 -9 1 183.88 197.46 131.61 o 0 -9 1 3.07 149.77 120.15 o 1 -9 1 36.58 14.03 115.09 o 2 -9 1 127.21 57.87 49.42 o 3 -9 1 0.96 -62.06 43.46 o 4 -9 1 3.35 -65.39 113.07 o 5 -9 1 485.09 441.23 79.01 o 6 -9 1 17.07 -96.08 99.64 o 7 -9 1 97.39 71.25 104.10 o 8 -9 1 37.81 -82.32 102.79 o 9 -9 1 69.63 25.20 124.19 o -5 -8 1 481.58 444.43 157.47 o -4 -8 1 375.28 361.03 155.92 o -3 -8 1 517.76 422.28 138.18 o -2 -8 1 273.48 211.40 128.46 o -1 -8 1 342.06 424.25 136.68 o 0 -8 1 834.82 959.03 165.49 o 1 -8 1 1292.84 1232.85 161.69 o 2 -8 1 1072.75 1083.77 80.53 o 3 -8 1 393.81 374.89 89.48 o 4 -8 1 63.52 5.01 91.85 o 5 -8 1 906.47 1244.82 144.89 o 6 -8 1 933.17 1145.17 152.59 o 7 -8 1 793.62 926.83 152.54 o 8 -8 1 536.93 479.68 122.88 o 9 -8 1 37.45 157.19 110.16 o 10 -8 1 49.57 148.32 136.49 o -6 -7 1 591.99 721.21 162.02 o -5 -7 1 737.76 688.70 93.33 o -4 -7 1 1267.39 1337.09 106.26 o -3 -7 1 904.40 1253.78 175.96 o -2 -7 1 877.20 1104.01 162.54 o -1 -7 1 1379.73 1724.64 191.12 o 0 -7 1 3315.06 3255.57 239.56 o 1 -7 1 3918.43 3914.54 257.91 o 2 -7 1 4930.44 4602.08 150.67 o 3 -7 1 2420.35 2312.44 119.99 o 4 -7 1 1604.84 1582.94 83.99 o 5 -7 1 1190.96 1252.03 100.13 o 6 -7 1 2268.96 2288.14 189.29 o 7 -7 1 2837.88 3009.49 220.69 o 8 -7 1 2172.94 1945.14 184.83 o 9 -7 1 984.69 1049.52 159.91 o 10 -7 1 308.27 271.38 134.89 o -7 -6 1 694.22 845.73 167.28 o -6 -6 1 1528.62 1642.29 125.32 o -5 -6 1 2103.39 1846.59 206.30 o -4 -6 1 2751.62 2748.52 414.13 o -3 -6 1 4484.93 4716.57 305.41 o -2 -6 1 4711.24 4563.57 292.41 o -1 -6 1 4985.76 5986.31 349.95 o 0 -6 1 6306.75 7084.13 387.64 o 1 -6 1 3890.31 3653.41 229.75 o 2 -6 1 12537.43 12283.93 341.33 o 3 -6 1 8484.17 7903.94 231.56 o 4 -6 1 5566.88 5209.47 169.28 o 5 -6 1 1177.56 1316.74 83.10 o 6 -6 1 1805.28 1912.27 126.81 o 7 -6 1 3059.88 3186.11 231.53 o 8 -6 1 3644.02 3787.49 264.25 o 9 -6 1 2375.95 2455.33 223.60 o 10 -6 1 1070.90 976.02 175.07 o -8 -5 1 1113.85 809.40 167.42 o -7 -5 1 1245.06 1265.32 114.67 o -6 -5 1 1890.54 1774.64 120.52 o -5 -5 1 1036.45 954.31 89.22 o -4 -5 1 3776.02 3984.93 172.10 o -3 -5 1 10260.88 11229.83 571.91 o -2 -5 1 8480.93 8600.99 449.12 o -1 -5 1 12973.86 14338.78 694.17 o 0 -5 1 2295.43 2192.11 162.44 o 1 -5 1 4179.01 4068.25 149.98 o 2 -5 1 12083.90 10518.04 289.95 o 3 -5 1 18540.49 16387.01 444.45 o 4 -5 1 13620.14 13314.55 372.66 o 5 -5 1 6287.49 6727.07 244.92 o 6 -5 1 2772.88 3015.49 139.27 o 7 -5 1 3518.28 3742.20 253.97 o 8 -5 1 4206.74 3833.77 267.53 o 9 -5 1 3343.70 3118.80 252.00 o 10 -5 1 1464.48 1074.72 182.25 o -8 -4 1 1958.90 1936.43 141.93 o -7 -4 1 2886.10 2567.77 147.14 o -6 -4 1 2049.67 1936.04 114.47 o -5 -4 1 1026.05 1020.09 85.41 o -4 -4 1 6893.56 6964.92 253.62 o -3 -4 1 10351.25 9900.53 498.78 o -2 -4 1 20740.98 21418.41 995.92 o -1 -4 1 20203.86 22433.94 1033.61 o 0 -4 1 10977.61 12408.42 593.03 o 1 -4 1 6127.58 6043.20 172.30 o 2 -4 1 12419.95 11140.80 324.68 o 3 -4 1 18653.52 17749.48 474.63 o 4 -4 1 15348.89 16337.33 528.06 o 5 -4 1 8756.52 8782.07 303.64 o 6 -4 1 3077.06 3088.38 136.21 o 7 -4 1 2822.87 2554.33 128.03 o 8 -4 1 3942.71 3569.85 258.71 o 9 -4 1 3681.63 3228.49 265.28 o 10 -4 1 1441.40 1249.32 203.93 o -9 -3 1 1070.27 769.83 174.55 o -8 -3 1 2072.53 2062.65 139.78 o -7 -3 1 3344.86 3286.00 165.12 o -6 -3 1 3586.93 3681.78 163.86 o -5 -3 1 3168.00 3265.50 143.67 o -4 -3 1 4582.16 4675.02 179.51 o -3 -3 1 8528.85 8723.37 494.58 o -2 -3 1 11675.28 11691.25 558.34 o -1 -3 1 13727.30 14998.46 696.85 o 0 -3 1 16175.34 17726.80 814.23 o 1 -3 1 6524.38 6017.25 271.56 o 2 -3 1 12301.86 11939.12 397.38 o 3 -3 1 16730.00 16903.19 536.55 o 4 -3 1 13679.57 12738.84 415.64 o 5 -3 1 7702.46 6923.04 244.93 o 6 -3 1 4025.88 3456.77 145.39 o 7 -3 1 2475.23 2199.85 115.80 o 8 -3 1 2935.82 2517.80 208.02 o 9 -3 1 2618.02 2354.74 217.36 o 10 -3 1 1231.59 899.89 184.17 o -9 -2 1 579.62 684.65 150.71 o -8 -2 1 1199.33 1251.09 112.74 o -7 -2 1 2318.67 2359.39 179.83 o -6 -2 1 4512.03 4675.06 190.75 o -5 -2 1 5377.13 5836.63 216.40 o -4 -2 1 1929.17 1932.95 92.36 o -3 -2 1 9138.76 9562.25 314.85 o -2 -2 1 4659.77 4822.98 247.16 o -1 -2 1 7421.02 7623.93 362.81 o 0 -2 1 17281.52 18853.11 852.02 o 1 -2 1 18442.55 17874.19 551.28 o 2 -2 1 9832.88 9221.12 298.82 o 3 -2 1 18524.95 17607.65 556.03 o 4 -2 1 8481.92 8014.27 319.39 o 5 -2 1 7402.45 6615.72 282.13 o 6 -2 1 5408.76 4810.81 186.98 o 7 -2 1 1657.25 1441.06 97.27 o 8 -2 1 1230.64 1099.27 167.61 o 9 -2 1 1149.95 806.91 165.78 o 10 -2 1 703.39 395.71 177.27 o -10 -1 1 164.10 125.13 159.02 o -9 -1 1 316.46 400.40 141.09 o -8 -1 1 394.24 446.31 82.94 o -7 -1 1 2334.87 2783.17 142.40 o -6 -1 1 2111.02 2400.85 124.36 o -5 -1 1 6153.02 6928.17 245.70 o -4 -1 1 2648.71 2787.91 113.46 o -3 -1 1 1701.00 1659.59 74.48 o -2 -1 1 13803.79 14397.48 450.33 o -1 -1 1 4847.27 5260.60 248.85 o 0 -1 1 5939.65 5197.57 240.31 o 1 -1 1 27700.97 25017.91 952.53 o 2 -1 1 616.27 671.73 51.51 o 3 -1 1 1762.11 1628.33 71.88 o 4 -1 1 1829.95 1606.55 94.74 o 5 -1 1 2384.73 2118.37 121.56 o 6 -1 1 3621.24 3276.33 144.45 o 7 -1 1 1407.38 1264.72 130.34 o 8 -1 1 745.65 776.22 199.40 o 9 -1 1 613.26 473.53 150.76 o 10 -1 1 292.96 312.07 168.36 o -10 0 1 24.60 -110.25 146.86 o -9 0 1 25.14 -23.14 114.38 o -8 0 1 209.16 99.55 108.66 o -7 0 1 380.15 445.43 122.55 o -6 0 1 990.72 1149.02 82.78 o -5 0 1 2688.82 3090.81 126.63 o -4 0 1 186.42 239.61 33.89 o -3 0 1 1311.06 1593.39 72.05 o -2 0 1 354.30 401.72 29.17 o -1 0 1 23.45 6.90 13.80 o 1 0 1 6500.95 6150.45 282.83 o 2 0 1 3744.53 3559.06 122.81 o 3 0 1 2504.61 2525.76 98.10 o 4 0 1 1690.92 1709.21 82.96 o 5 0 1 315.62 294.38 48.63 o 6 0 1 245.32 197.13 85.70 o 7 0 1 258.00 235.67 67.06 o 8 0 1 232.65 159.41 137.38 o 9 0 1 247.18 143.76 143.53 o -10 1 1 7.02 -139.12 131.84 o -9 1 1 181.79 120.44 121.94 o -8 1 1 43.32 -46.23 101.00 o -7 1 1 253.17 243.00 52.57 o -6 1 1 137.43 68.40 38.63 o -5 1 1 557.02 577.21 138.41 o -4 1 1 417.45 440.78 35.80 o -3 1 1 1932.54 2049.84 106.14 o -2 1 1 5428.02 5135.10 235.85 o 0 1 1 5.27 8.88 12.69 o 1 1 1 14967.07 17471.71 788.42 o 2 1 1 30.91 13.38 18.70 o 3 1 1 219.63 235.88 33.24 o 4 1 1 124.17 135.23 66.77 o 5 1 1 64.06 59.20 60.05 o 6 1 1 15.30 -57.31 48.76 o 7 1 1 395.82 304.11 75.36 o 8 1 1 1.42 23.23 140.27 o 9 1 1 1.98 169.25 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