# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p1b in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 360.22 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8300 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5979 _cell_length_b 13.4762 _cell_length_c 14.5563 _cell_angle_alpha 62.426 _cell_angle_beta 77.652 _cell_angle_gamma 79.594 _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 28073.22 36352.44 1044.78 o 2 0 0 5509.06 5985.98 283.47 o 3 0 0 55.21 41.76 74.43 o 4 0 0 4023.48 4444.75 271.34 o 5 0 0 7.49 -93.32 93.32 o 6 0 0 4814.54 4801.01 332.00 o 7 0 0 4303.65 4256.00 326.40 o 8 0 0 12400.03 12398.67 662.59 o 9 0 0 240.41 180.81 182.68 o 10 0 0 428.85 370.96 194.58 o 11 0 0 83.70 138.35 198.78 o 12 0 0 507.66 395.46 242.17 o 13 0 0 25.44 79.32 246.61 o -13 1 0 705.66 807.48 284.64 o -12 1 0 389.38 269.00 223.51 o -11 1 0 5410.22 5881.22 477.81 o -10 1 0 1070.84 954.93 238.21 o -9 1 0 0.23 6.53 174.28 o -8 1 0 498.85 517.01 173.35 o -7 1 0 2207.70 1894.46 212.54 o -6 1 0 791.64 732.12 145.82 o -5 1 0 4703.03 3826.71 263.64 o -4 1 0 235.08 269.70 94.49 o -3 1 0 1890.35 1697.91 153.61 o -2 1 0 32457.29 33656.93 774.25 o -1 1 0 386.01 376.81 31.97 o 0 1 0 11195.75 13654.78 243.87 o 1 1 0 58238.88 118549.50 4586.83 o 2 1 0 2741.15 3069.00 113.01 o 3 1 0 374.57 360.73 43.63 o 4 1 0 9479.84 10284.42 294.20 o 5 1 0 1367.54 1270.99 149.55 o 6 1 0 6400.40 6155.85 316.95 o 7 1 0 882.44 1147.87 182.68 o 8 1 0 7497.32 7613.30 487.38 o 9 1 0 9056.08 9738.27 588.17 o 10 1 0 820.28 974.53 234.71 o 11 1 0 341.21 150.25 189.21 o 12 1 0 2686.53 2557.05 363.49 o 13 1 0 423.63 422.75 283.00 o -13 2 0 73.12 -190.38 190.38 o -12 2 0 290.45 373.76 223.04 o -11 2 0 888.75 882.37 248.01 o -10 2 0 6902.29 6292.78 474.55 o -9 2 0 844.54 983.63 228.87 o -8 2 0 2.45 -138.35 138.35 o -7 2 0 14013.08 11405.02 610.10 o -6 2 0 6051.34 5287.22 351.59 o -5 2 0 27.58 -39.21 48.64 o -4 2 0 3728.15 3173.64 135.58 o -3 2 0 8547.27 7905.92 263.92 o -2 2 0 28618.37 26369.71 767.15 o -1 2 0 17741.55 16058.08 473.72 o 0 2 0 3756.67 3925.55 88.71 o 1 2 0 1926.53 2202.47 88.35 o 2 2 0 235.58 290.23 65.09 o 3 2 0 975.22 1309.32 107.55 o 4 2 0 829.08 1066.77 77.06 o 5 2 0 8143.76 9001.16 715.90 o 6 2 0 215.18 195.71 46.25 o 7 2 0 12641.90 13414.09 438.16 o 8 2 0 3478.40 3506.41 214.29 o 9 2 0 11.38 137.18 172.88 o 10 2 0 3125.89 2936.88 332.93 o 11 2 0 9.37 -153.52 167.05 o 12 2 0 1007.34 1160.94 282.54 o 13 2 0 1904.24 2350.81 371.19 o -13 3 0 735.13 928.33 287.44 o -12 3 0 1371.86 1180.77 284.17 o -11 3 0 498.33 548.51 216.98 o -10 3 0 174.07 87.26 172.18 o -9 3 0 3518.14 2778.46 312.17 o -8 3 0 1734.72 1986.62 258.97 o -7 3 0 2608.86 1834.97 228.17 o -6 3 0 19815.83 17769.37 552.85 o -5 3 0 10203.69 9300.57 316.00 o -4 3 0 13052.14 12310.55 395.92 o -3 3 0 1522.80 1493.34 95.57 o -2 3 0 3074.20 2727.71 262.00 o -1 3 0 8828.65 7249.06 249.35 o 0 3 0 70.44 100.20 30.88 o 1 3 0 8457.78 8785.07 223.67 o 2 3 0 78832.40 105757.71 4117.65 o 3 3 0 2449.60 2973.97 193.65 o 4 3 0 1546.91 1916.16 145.82 o 5 3 0 563.35 565.38 75.49 o 6 3 0 2583.85 3055.71 278.69 o 7 3 0 46.98 -41.76 121.32 o 8 3 0 6421.50 6735.90 208.42 o 9 3 0 3.04 -56.46 162.38 o 10 3 0 1397.52 1982.65 278.34 o 11 3 0 580.78 547.81 232.61 o 12 3 0 2377.15 2076.91 332.46 o 13 3 0 786.51 747.98 281.84 o -12 4 0 67.79 94.49 224.91 o -11 4 0 736.51 642.30 237.51 o -10 4 0 13.67 82.82 192.71 o -9 4 0 1476.92 1312.36 236.11 o -8 4 0 383.65 408.99 185.48 o -7 4 0 7440.79 6440.49 377.03 o -6 4 0 2.09 -77.19 82.47 o -5 4 0 3737.76 3304.39 162.33 o -4 4 0 1964.39 1967.02 122.08 o -3 4 0 7220.54 6611.38 247.84 o -2 4 0 1766.04 1859.58 111.58 o -1 4 0 443.19 363.50 61.48 o 0 4 0 10452.68 10446.13 263.77 o 1 4 0 13523.16 13645.78 343.90 o 2 4 0 916.42 623.03 65.44 o 3 4 0 17195.26 20221.95 855.77 o 4 4 0 670.27 758.02 110.35 o 5 4 0 1141.79 1610.06 148.85 o 6 4 0 1454.10 1861.56 130.37 o 7 4 0 1282.36 1323.44 119.62 o 8 4 0 2158.53 3187.68 305.87 o 9 4 0 131.88 -30.10 170.78 o 10 4 0 1121.25 926.47 241.47 o 11 4 0 2805.33 2917.98 346.70 o 12 4 0 49.95 -163.78 205.54 o 13 4 0 1495.83 1224.87 306.57 o -12 5 0 251.86 122.02 203.68 o -11 5 0 38.20 -120.85 174.75 o -10 5 0 42.32 97.76 176.61 o -9 5 0 1395.25 1400.78 249.64 o -8 5 0 7675.12 6538.68 468.72 o -7 5 0 7.81 -1.98 63.75 o -6 5 0 4334.36 4162.10 243.57 o -5 5 0 3789.90 3894.38 190.57 o -4 5 0 607.87 687.79 87.01 o -3 5 0 104.76 181.00 63.49 o -2 5 0 3831.00 3571.35 286.50 o -1 5 0 331.84 341.49 62.60 o 0 5 0 3649.74 3419.58 116.84 o 1 5 0 2288.96 2006.03 87.46 o 2 5 0 9751.05 8778.12 284.28 o 3 5 0 1.16 -42.44 42.44 o 4 5 0 2471.82 3099.03 229.81 o 6 5 0 2635.83 3217.31 238.67 o 7 5 0 2405.12 2633.19 169.82 o 8 5 0 21.27 -76.00 76.00 o 9 5 0 7464.94 7602.80 503.94 o 10 5 0 5126.68 5155.63 422.05 o 11 5 0 1131.20 1289.03 277.40 o 12 5 0 725.75 1013.26 268.30 o 13 5 0 40.82 -40.36 227.71 o -11 6 0 856.63 705.99 227.01 o -10 6 0 807.24 984.79 247.31 o -9 6 0 3472.70 3330.00 349.49 o -8 6 0 827.41 746.82 215.11 o -7 6 0 5772.21 5711.38 366.18 o -6 6 0 3919.43 3842.15 199.75 o -5 6 0 406.98 368.62 91.59 o -4 6 0 8535.00 8685.81 334.07 o -3 6 0 1384.24 1201.01 111.41 o -2 6 0 5436.30 5476.97 231.68 o -1 6 0 526.77 498.39 86.91 o 0 6 0 65.81 16.74 54.37 o 1 6 0 2743.76 2666.12 108.73 o 2 6 0 3296.78 3559.46 265.04 o 3 6 0 1672.61 1570.07 103.15 o 4 6 0 16344.90 17997.48 550.80 o 5 6 0 0.68 81.59 115.95 o 6 6 0 3177.46 5302.39 329.90 o 7 6 0 717.39 1047.07 145.47 o 8 6 0 7.65 -92.51 92.51 o 9 6 0 418.31 340.01 109.67 o 10 6 0 4178.83 4590.56 397.79 o 11 6 0 5230.43 4800.54 429.52 o 12 6 0 442.08 760.58 252.21 o -11 7 0 325.00 303.53 183.38 o -10 7 0 982.84 782.75 226.54 o -9 7 0 2050.08 2291.55 301.90 o -8 7 0 2719.90 2132.20 288.83 o -7 7 0 274.10 310.92 96.42 o -6 7 0 1666.37 1776.61 154.34 o -5 7 0 4506.52 4447.80 229.58 o -4 7 0 2096.50 2190.45 513.39 o -3 7 0 9956.09 10151.76 395.36 o -2 7 0 601.20 515.36 95.09 o -1 7 0 15414.37 14362.99 481.74 o 0 7 0 4549.33 4652.40 242.76 o 1 7 0 186.18 277.98 52.18 o 2 7 0 7840.35 8192.81 238.30 o 3 7 0 2584.76 2542.82 143.12 o 4 7 0 90.25 58.89 92.39 o 5 7 0 12638.78 12493.17 523.08 o 6 7 0 13.18 28.19 76.52 o 7 7 0 3916.99 4440.04 351.71 o 8 7 0 128.32 248.52 182.80 o 9 7 0 286.98 370.87 112.25 o 10 7 0 21.91 -171.48 173.81 o 11 7 0 740.64 1039.39 249.64 o 12 7 0 464.71 252.21 235.41 o -10 8 0 24.71 125.99 195.98 o -9 8 0 352.77 522.38 204.14 o -8 8 0 205.57 554.57 216.04 o -7 8 0 26.23 11.43 175.21 o -6 8 0 1407.89 1608.53 339.81 o -5 8 0 531.84 266.85 186.18 o -4 8 0 3198.21 3180.14 201.32 o -3 8 0 377.91 364.28 99.89 o -2 8 0 734.37 715.34 109.61 o -1 8 0 829.33 758.10 107.19 o 0 8 0 10444.95 10386.41 691.06 o 1 8 0 1530.56 1872.82 102.86 o 2 8 0 53.07 16.07 48.61 o 3 8 0 9536.10 9011.90 689.31 o 4 8 0 16315.71 14668.41 474.94 o 5 8 0 4935.90 4876.88 228.46 o 6 8 0 904.12 893.82 116.44 o 7 8 0 1959.42 1871.89 151.08 o 8 8 0 971.19 1093.93 112.86 o 9 8 0 505.91 551.59 102.07 o 10 8 0 863.63 736.80 160.63 o 11 8 0 1965.51 2274.52 288.83 o 12 8 0 1339.61 1498.07 269.00 o -9 9 0 487.36 597.03 226.31 o -8 9 0 922.59 1349.69 266.90 o -7 9 0 1853.14 2426.40 325.46 o -6 9 0 890.49 1213.49 152.91 o -5 9 0 1017.36 1179.68 328.15 o -4 9 0 13.88 -88.81 88.81 o -3 9 0 2474.67 2720.57 215.46 o -2 9 0 1754.60 1775.68 283.12 o -1 9 0 3786.76 3550.69 212.54 o 0 9 0 537.58 453.55 105.75 o 1 9 0 359.63 472.26 100.13 o 2 9 0 495.54 535.60 73.21 o 3 9 0 731.32 709.74 98.78 o 4 9 0 8877.31 7847.46 306.24 o 5 9 0 9453.76 8448.72 394.17 o 6 9 0 519.67 361.66 97.60 o 7 9 0 1.64 -65.55 76.55 o 8 9 0 229.25 268.13 123.42 o 9 9 0 598.10 445.04 121.18 o 10 9 0 525.84 773.65 205.54 o 11 9 0 295.79 172.18 181.51 o -8 10 0 1.35 -30.80 185.25 o -7 10 0 2818.35 3710.76 392.89 o -6 10 0 3475.47 4534.75 376.21 o -5 10 0 234.54 302.02 129.39 o -4 10 0 1342.20 1057.38 291.98 o -3 10 0 1642.92 1914.24 259.90 o -2 10 0 13.11 -88.01 88.01 o -1 10 0 3574.31 3809.85 227.87 o 0 10 0 410.84 552.73 149.08 o 1 10 0 6224.22 6299.66 291.26 o 2 10 0 4677.58 4769.54 250.44 o 3 10 0 439.69 208.34 147.92 o 4 10 0 1294.69 1118.24 207.88 o 5 10 0 1449.19 1109.29 123.07 o 6 10 0 470.68 344.57 94.61 o 7 10 0 1316.06 1373.05 141.08 o 8 10 0 4.59 -4.51 93.45 o 9 10 0 2667.05 2460.18 194.20 o 10 10 0 228.45 148.38 171.01 o -7 11 0 293.83 616.40 246.14 o -6 11 0 1860.51 2606.79 232.36 o -5 11 0 907.20 1281.49 176.30 o -4 11 0 37.73 -11.49 112.86 o -3 11 0 887.66 1258.94 226.89 o -2 11 0 3745.38 4360.28 290.23 o -1 11 0 19.30 2.61 95.45 o 0 11 0 603.08 717.81 127.75 o 1 11 0 312.62 293.60 102.86 o 2 11 0 5452.10 4762.74 391.02 o 3 11 0 2547.15 2431.77 282.30 o 4 11 0 33.26 317.53 166.58 o 5 11 0 664.30 725.59 195.05 o 6 11 0 2479.07 2284.55 280.67 o 7 11 0 0.51 28.23 143.25 o 8 11 0 318.29 329.20 187.58 o 9 11 0 99.71 -71.16 147.92 o -6 12 0 0.24 -7.00 183.15 o -5 12 0 192.15 102.97 141.35 o -4 12 0 205.70 397.63 159.35 o -3 12 0 0.19 -45.39 104.97 o -2 12 0 339.25 437.36 164.95 o -1 12 0 2726.35 2947.80 333.16 o 0 12 0 836.32 1262.62 213.13 o 1 12 0 1448.70 1753.78 189.33 o 2 12 0 587.93 757.78 228.41 o 3 12 0 1851.10 1754.01 263.87 o 4 12 0 1137.01 1147.17 230.74 o 5 12 0 509.14 186.18 164.02 o 6 12 0 4819.19 4063.52 368.86 o 7 12 0 4708.10 3767.92 371.89 o 8 12 0 143.25 255.94 172.41 o -4 13 0 2418.18 3498.03 262.17 o -3 13 0 28.08 96.16 162.85 o -2 13 0 11.59 -88.07 103.13 o -1 13 0 0.39 46.89 172.18 o 0 13 0 282.88 269.00 193.18 o 1 13 0 476.57 678.69 221.41 o 2 13 0 279.59 384.49 205.08 o 3 13 0 851.34 657.23 198.54 o 4 13 0 9.60 -129.25 129.25 o 5 13 0 2188.84 2077.61 287.44 o 6 13 0 1131.51 1030.52 230.27 o -1 14 0 158.51 384.72 221.18 o 0 14 0 447.26 868.14 246.61 o 1 14 0 81.23 -31.96 175.45 o 2 14 0 151.61 286.50 201.58 o 3 14 0 42.19 84.46 158.65 o 4 14 0 1362.51 1207.60 255.71 o -5 -13 1 452.19 424.85 194.11 o -4 -13 1 37.14 -65.79 127.85 o -3 -13 1 2486.85 2265.18 303.77 o -2 -13 1 390.65 509.08 206.48 o -1 -13 1 330.55 229.34 199.24 o 0 -13 1 435.21 307.97 205.08 o 1 -13 1 1082.84 1477.30 284.40 o 2 -13 1 16.48 86.09 173.81 o 3 -13 1 9.32 85.16 182.91 o -7 -12 1 1041.55 1424.34 247.54 o -6 -12 1 2800.13 2073.64 286.97 o -5 -12 1 6.78 -100.32 143.25 o -4 -12 1 146.01 385.42 181.05 o -3 -12 1 1359.38 1597.92 261.30 o -2 -12 1 12.02 32.43 135.55 o -1 -12 1 228.68 318.47 197.38 o 0 -12 1 1919.38 1920.59 293.97 o 1 -12 1 177.92 -62.76 160.75 o 2 -12 1 101.18 194.32 119.69 o 3 -12 1 677.41 1136.57 326.51 o 4 -12 1 25.71 2.81 117.11 o 5 -12 1 42.31 10.12 133.98 o -9 -11 1 1707.71 1584.39 270.64 o -8 -11 1 9.45 233.07 156.78 o -7 -11 1 33.71 -125.75 125.75 o -6 -11 1 487.33 484.11 188.75 o -5 -11 1 2492.29 2424.77 297.93 o -4 -11 1 16.68 10.73 159.12 o -3 -11 1 829.66 632.26 190.61 o -2 -11 1 11780.34 10820.81 636.93 o -1 -11 1 5122.65 5192.03 426.25 o 0 -11 1 157.18 49.50 89.28 o 1 -11 1 487.56 565.38 126.62 o 2 -11 1 777.05 940.15 144.36 o 3 -11 1 9.75 24.70 106.31 o 4 -11 1 512.22 1057.04 165.01 o 5 -11 1 231.37 289.05 137.80 o 6 -11 1 1386.13 2251.79 222.43 o 7 -11 1 93.43 564.37 225.84 o -10 -10 1 138.73 155.85 183.85 o -9 -10 1 1643.59 1536.13 166.87 o -8 -10 1 67.75 44.73 127.97 o -7 -10 1 2800.00 2277.13 182.43 o -6 -10 1 42.24 27.08 89.99 o -5 -10 1 1152.21 1027.28 128.19 o -4 -10 1 534.92 608.47 179.88 o -3 -10 1 397.74 186.88 141.15 o -2 -10 1 3994.73 3146.62 316.37 o -1 -10 1 11024.34 10626.18 411.64 o 0 -10 1 631.80 720.50 122.85 o 1 -10 1 600.04 658.09 123.08 o 2 -10 1 242.69 322.13 106.89 o 3 -10 1 421.51 478.61 122.16 o 4 -10 1 445.40 486.98 129.95 o 5 -10 1 311.72 629.56 311.70 o 6 -10 1 1187.74 1693.06 263.40 o 7 -10 1 4278.04 5616.65 471.51 o 8 -10 1 191.67 421.12 199.01 o -10 -9 1 21.98 155.85 176.38 o -9 -9 1 1073.69 1191.10 168.33 o -8 -9 1 1010.21 1185.71 140.26 o -7 -9 1 901.76 725.64 122.33 o -6 -9 1 1673.57 1604.82 145.23 o -5 -9 1 2296.33 2294.40 186.65 o -4 -9 1 3440.22 3431.24 201.27 o -3 -9 1 37.59 -19.78 75.84 o -2 -9 1 55.44 29.46 75.10 o -1 -9 1 12.95 39.97 67.66 o 0 -9 1 169.91 137.57 90.73 o 1 -9 1 356.92 368.63 116.89 o 2 -9 1 2085.04 2073.77 173.06 o 3 -9 1 1731.75 1854.20 169.29 o 4 -9 1 408.58 332.64 142.20 o 5 -9 1 2796.39 3541.72 237.24 o 6 -9 1 1240.27 1570.95 168.20 o 7 -9 1 1226.90 1524.67 280.90 o 8 -9 1 1431.65 2279.65 311.93 o 9 -9 1 57.55 56.69 180.81 o -11 -8 1 3595.77 3048.63 330.83 o -10 -8 1 229.00 389.86 184.31 o -9 -8 1 2.31 11.79 92.30 o -8 -8 1 3619.78 3883.10 241.92 o -7 -8 1 5490.38 5550.57 219.76 o -6 -8 1 0.45 -67.56 77.36 o -5 -8 1 1106.13 922.46 114.10 o -4 -8 1 4388.33 3913.82 206.70 o -3 -8 1 6098.97 5877.19 393.82 o -2 -8 1 84.39 168.80 72.81 o -1 -8 1 1443.85 1559.00 102.95 o 0 -8 1 13500.37 13216.19 465.91 o 1 -8 1 4139.53 3975.04 218.20 o 2 -8 1 18.78 -59.87 77.06 o 3 -8 1 24.99 -59.47 79.46 o 4 -8 1 833.11 864.21 133.97 o 5 -8 1 32.14 12.42 96.50 o 6 -8 1 2818.13 3053.66 260.95 o 7 -8 1 280.73 322.86 110.45 o 8 -8 1 83.24 102.42 184.55 o 9 -8 1 639.96 638.33 228.17 o 10 -8 1 522.50 622.47 229.34 o -12 -7 1 8.46 11.43 179.88 o -11 -7 1 737.70 716.95 210.68 o -10 -7 1 79.90 -0.32 117.03 o -9 -7 1 1981.90 1934.44 140.15 o -8 -7 1 848.07 1537.17 122.63 o -7 -7 1 1908.94 2123.21 135.58 o -6 -7 1 1871.20 2084.89 152.95 o -5 -7 1 5172.02 4940.26 274.84 o -4 -7 1 1773.64 1432.28 120.80 o -3 -7 1 468.47 438.53 107.20 o -2 -7 1 6583.44 6726.83 261.62 o -1 -7 1 1791.50 2102.03 124.46 o 0 -7 1 8267.68 8345.76 319.10 o 1 -7 1 21954.87 20874.24 663.18 o 2 -7 1 6265.97 6285.64 271.43 o 3 -7 1 2834.02 3002.31 299.92 o 4 -7 1 315.79 172.99 93.22 o 5 -7 1 237.21 225.70 98.25 o 6 -7 1 559.42 632.10 122.01 o 7 -7 1 48.70 -67.90 82.32 o 8 -7 1 986.69 1164.91 237.97 o 9 -7 1 1653.05 1994.78 285.34 o 10 -7 1 501.06 410.39 200.64 o 11 -7 1 1151.18 1312.36 269.70 o -12 -6 1 13.19 33.19 130.94 o -11 -6 1 487.77 286.30 136.33 o -10 -6 1 9074.59 8419.06 371.71 o -9 -6 1 1148.22 1108.90 198.19 o -8 -6 1 1373.37 1360.40 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