# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' GB in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 745.49 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.7697 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' '-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 22.3227 _cell_length_b 15.4942 _cell_length_c 14.3310 _cell_angle_alpha 90.000 _cell_angle_beta 120.618 _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 0 257403.05 266671.13 4544.75 o 4 0 0 80960.52 81382.48 2487.14 o 6 0 0 95633.12 92397.72 1638.84 o 8 0 0 24236.47 24412.63 427.79 o 10 0 0 1432.67 1398.76 93.95 o 12 0 0 959.63 1160.04 148.93 o 14 0 0 2726.51 2317.70 195.48 o 16 0 0 5959.59 5967.40 281.34 o 18 0 0 2829.15 2898.98 344.62 o 20 0 0 6974.07 7615.75 518.83 o 22 0 0 5567.26 7492.67 561.11 o 24 0 0 4420.46 6114.82 548.49 o 1 1 0 9076.20 8708.21 118.13 o 3 1 0 1884.59 1878.81 44.65 o 5 1 0 64181.25 64958.46 1480.72 o 7 1 0 4632.20 3756.13 95.55 o 9 1 0 946.53 740.62 79.27 o 11 1 0 10938.06 10429.34 169.72 o 13 1 0 7793.28 7737.88 409.19 o 15 1 0 10215.28 10163.86 254.46 o 17 1 0 3675.32 3798.80 199.89 o 19 1 0 2481.06 2811.83 238.98 o 21 1 0 1321.16 1123.69 520.72 o 23 1 0 2493.42 3042.43 286.07 o 0 2 0 11017.31 11009.66 218.91 o 2 2 0 53058.81 54381.71 907.20 o 4 2 0 35369.41 36271.04 577.95 o 6 2 0 24892.79 24245.52 660.31 o 8 2 0 218.02 373.70 91.17 o 10 2 0 462.64 731.13 62.75 o 12 2 0 570.73 622.14 81.88 o 14 2 0 1938.46 1776.79 110.48 o 16 2 0 158.70 40.88 117.86 o 18 2 0 3224.55 3225.24 200.00 o 20 2 0 1628.79 1942.29 255.43 o 22 2 0 2608.77 2524.47 256.77 o 24 2 0 981.50 1323.51 265.23 o 1 3 0 25003.88 25436.37 304.85 o 3 3 0 11660.44 13233.44 198.74 o 5 3 0 18323.80 18678.14 321.32 o 7 3 0 13806.64 12072.93 222.29 o 9 3 0 10554.74 9231.00 174.31 o 11 3 0 24127.40 22743.18 332.87 o 13 3 0 24998.15 25082.51 377.76 o 15 3 0 14604.31 14807.01 542.03 o 17 3 0 19193.23 19009.54 447.85 o 19 3 0 6113.97 6343.12 265.22 o 21 3 0 6038.58 5825.82 535.87 o 23 3 0 2793.80 3037.27 276.84 o 0 4 0 264201.84 295472.41 5596.83 o 2 4 0 19909.58 21166.92 263.44 o 4 4 0 1425.77 1060.17 53.66 o 6 4 0 46983.74 47494.28 627.27 o 8 4 0 15724.37 16480.65 447.11 o 10 4 0 52.58 132.48 63.33 o 12 4 0 101.57 71.52 76.49 o 14 4 0 1682.03 1730.22 165.34 o 16 4 0 176.73 36.26 123.25 o 18 4 0 397.80 318.43 139.13 o 20 4 0 1603.47 1741.08 239.66 o 22 4 0 1661.38 1801.04 274.74 o 24 4 0 528.32 432.99 331.37 o 1 5 0 7826.20 8099.48 112.81 o 3 5 0 4441.16 4303.73 98.64 o 5 5 0 96.50 55.19 45.28 o 7 5 0 60.95 -64.65 64.70 o 9 5 0 436.72 562.57 70.24 o 11 5 0 2295.96 2185.79 111.81 o 13 5 0 1583.19 1564.52 137.62 o 15 5 0 2732.67 2841.50 181.60 o 17 5 0 1508.95 1860.57 184.65 o 19 5 0 950.31 772.20 158.15 o 21 5 0 976.81 1098.41 234.19 o 23 5 0 131.53 -319.97 313.69 o 0 6 0 177249.47 185769.92 2617.87 o 2 6 0 168734.16 177656.25 1960.70 o 4 6 0 116184.52 121094.05 1539.63 o 6 6 0 30358.33 27752.62 402.75 o 8 6 0 7408.01 7730.89 168.32 o 10 6 0 682.77 704.88 85.17 o 12 6 0 33.54 -24.41 99.00 o 14 6 0 1211.93 1413.58 152.13 o 16 6 0 3156.16 3393.33 194.43 o 18 6 0 6377.36 6315.87 325.03 o 20 6 0 5346.47 5062.89 253.86 o 22 6 0 3877.55 3725.73 298.85 o 1 7 0 8241.76 9060.78 135.79 o 3 7 0 7.42 -20.45 81.35 o 5 7 0 14100.01 15131.12 255.70 o 7 7 0 966.70 903.98 74.86 o 9 7 0 3516.96 3066.09 118.75 o 11 7 0 5871.67 6220.30 209.29 o 13 7 0 9884.58 9392.29 277.15 o 15 7 0 7203.52 6588.20 246.27 o 17 7 0 4747.47 4143.56 221.64 o 19 7 0 2048.16 2348.60 222.55 o 21 7 0 1008.22 757.49 290.66 o 0 8 0 12154.62 12499.76 259.76 o 2 8 0 17731.39 15760.57 209.47 o 4 8 0 17320.59 18244.06 293.24 o 6 8 0 3338.07 3385.58 111.12 o 8 8 0 91.51 -32.45 80.37 o 10 8 0 675.07 755.15 118.87 o 12 8 0 1008.85 970.67 130.26 o 14 8 0 458.13 782.40 136.62 o 16 8 0 1278.08 1446.04 177.67 o 18 8 0 2347.77 2472.82 249.47 o 20 8 0 778.33 373.55 316.22 o 22 8 0 1864.69 2313.25 367.34 o 1 9 0 925.46 934.98 50.54 o 3 9 0 550.69 599.46 57.87 o 5 9 0 376.63 413.11 116.41 o 7 9 0 2144.94 1964.12 119.43 o 9 9 0 7365.70 7711.51 225.30 o 11 9 0 12643.69 12217.87 309.21 o 13 9 0 9841.95 9519.07 387.77 o 15 9 0 11460.54 10812.40 397.09 o 17 9 0 7175.27 6562.39 483.48 o 19 9 0 5194.45 5464.13 331.95 o 21 9 0 4776.40 5265.22 509.36 o 0 10 0 19743.14 21160.26 333.55 o 2 10 0 18568.34 18589.79 249.48 o 4 10 0 16445.28 16796.02 343.62 o 6 10 0 7286.18 7612.80 218.81 o 8 10 0 4939.48 5052.98 188.23 o 10 10 0 495.84 615.91 146.05 o 12 10 0 169.93 296.50 142.54 o 14 10 0 209.19 175.34 142.65 o 16 10 0 58.44 -131.98 151.91 o 18 10 0 123.54 254.50 227.54 o 20 10 0 349.77 378.45 214.68 o 1 11 0 360.95 271.93 107.59 o 3 11 0 113.01 48.93 101.73 o 5 11 0 2143.82 1850.71 159.31 o 7 11 0 225.22 576.14 225.96 o 9 11 0 4.31 2.55 119.65 o 11 11 0 54.02 -59.57 131.82 o 13 11 0 350.54 248.23 161.95 o 15 11 0 58.39 -166.90 175.15 o 17 11 0 269.51 538.54 188.72 o 19 11 0 33.56 -169.90 195.61 o 0 12 0 21361.88 22799.20 541.29 o 2 12 0 27759.54 28827.89 746.76 o 4 12 0 10700.67 11253.62 350.39 o 6 12 0 9462.12 9766.39 330.88 o 8 12 0 3648.52 3597.90 217.41 o 10 12 0 1223.71 1200.16 180.63 o 12 12 0 4.19 4.85 133.71 o 14 12 0 1177.74 804.30 184.76 o 16 12 0 1389.68 1755.30 332.00 o 18 12 0 2813.66 2819.99 273.97 o 20 12 0 1787.43 1743.30 420.36 o 1 13 0 10.96 -59.75 70.18 o 3 13 0 602.29 780.85 118.42 o 5 13 0 158.69 -59.85 125.17 o 7 13 0 231.74 248.71 133.44 o 9 13 0 1708.34 1551.78 193.60 o 11 13 0 2425.26 2265.39 208.04 o 13 13 0 4325.19 4350.28 379.02 o 15 13 0 3012.43 2677.70 406.16 o 17 13 0 2116.50 2354.19 283.10 o 19 13 0 1188.57 2235.62 450.03 o 0 14 0 2881.89 2875.63 284.03 o 2 14 0 2048.13 1825.94 170.17 o 4 14 0 3109.18 2692.57 260.04 o 6 14 0 346.80 211.00 135.81 o 8 14 0 0.90 -177.05 118.04 o 10 14 0 9.91 -94.75 134.65 o 12 14 0 350.36 112.67 166.06 o 14 14 0 571.11 752.13 191.24 o 16 14 0 849.69 1169.27 241.27 o 1 15 0 1.39 196.46 140.24 o 3 15 0 5.18 -37.80 130.24 o 5 15 0 172.31 -73.05 137.68 o 7 15 0 1347.64 1534.10 199.38 o 9 15 0 1424.66 1613.25 365.13 o 11 15 0 1229.67 1451.50 228.17 o 13 15 0 2252.94 2280.50 259.21 o 15 15 0 2484.83 2552.97 269.69 o 0 16 0 3105.44 3056.78 316.85 o 2 16 0 3267.52 3467.49 285.61 o 4 16 0 1843.10 1714.52 195.01 o 6 16 0 1214.59 1092.11 189.63 o 8 16 0 831.66 1098.32 196.68 o 10 16 0 245.49 101.82 270.46 o 12 16 0 137.02 52.50 234.80 o 14 16 0 21.97 -417.52 278.35 o 1 17 0 0.58 -215.79 143.86 o 3 17 0 6.11 -106.52 155.58 o 5 17 0 0.65 184.77 157.91 o 7 17 0 9.37 125.53 162.10 o 9 17 0 1.20 -180.24 208.60 o 11 17 0 70.63 -114.02 186.04 o 0 18 0 2535.15 2170.61 322.53 o 2 18 0 3212.32 2892.80 242.99 o 4 18 0 2720.79 2488.37 237.48 o 6 18 0 1224.99 1467.67 486.64 o 8 18 0 464.63 670.17 295.39 o 1 19 0 18.85 -323.38 289.08 o 3 19 0 5.33 -21.59 174.73 o 5 19 0 56.36 -76.69 186.29 o -25 1 1 2195.99 2198.48 535.55 o -23 1 1 5826.06 5868.25 338.93 o -21 1 1 5554.83 5761.46 499.57 o -19 1 1 13031.18 12879.11 1258.88 o -17 1 1 16668.87 16209.81 408.52 o -15 1 1 22414.33 22676.18 401.62 o -13 1 1 18727.62 18496.42 295.81 o -11 1 1 1329.40 1151.74 80.38 o -9 1 1 2727.42 2992.93 113.28 o -7 1 1 5726.72 6126.91 106.89 o -5 1 1 24022.21 23868.21 430.82 o -3 1 1 85949.13 88242.32 1750.35 o -1 1 1 97077.26 107793.70 1850.17 o 1 1 1 81101.95 84278.24 961.40 o 3 1 1 81751.57 82406.93 913.38 o 5 1 1 100207.93 100125.20 1024.45 o 7 1 1 26233.75 23245.52 354.43 o 9 1 1 37856.14 34869.32 517.97 o 11 1 1 16857.29 15855.90 298.60 o 13 1 1 1311.18 1548.39 112.66 o 15 1 1 14.45 -119.37 79.58 o 17 1 1 15.22 53.61 133.36 o 19 1 1 773.87 791.36 202.62 o 21 1 1 1055.15 1203.96 335.47 o 23 1 1 1418.20 1498.19 270.41 o -24 2 1 10.88 54.80 241.74 o -22 2 1 163.88 6.72 176.88 o -20 2 1 3804.52 3577.01 265.96 o -18 2 1 11310.36 10161.51 305.82 o -16 2 1 4724.77 4890.50 213.89 o -14 2 1 25036.42 24414.82 336.55 o -12 2 1 22707.97 22194.71 268.04 o -10 2 1 10109.81 9147.86 175.67 o -8 2 1 52791.47 50154.10 564.54 o -6 2 1 70553.43 71052.84 744.85 o -4 2 1 10372.81 10967.56 160.99 o -2 2 1 68584.74 72790.02 923.68 o 0 2 1 46597.39 47506.04 542.73 o 2 2 1 18.54 -6.18 34.43 o 4 2 1 11267.65 12128.29 262.92 o 6 2 1 6558.02 6764.98 158.49 o 8 2 1 1759.44 2031.09 105.14 o 10 2 1 3885.16 4026.23 120.77 o 12 2 1 8008.95 8004.86 185.28 o 14 2 1 8553.22 8440.25 206.17 o 16 2 1 7089.09 7591.30 402.76 o 18 2 1 10465.69 11475.09 636.66 o 20 2 1 8308.16 8880.92 396.26 o 22 2 1 8067.18 7962.94 403.67 o 24 2 1 3607.39 4764.10 498.63 o -25 3 1 112.35 -75.74 265.72 o -23 3 1 20.78 -273.14 182.09 o -21 3 1 36.79 138.24 177.40 o -19 3 1 135.31 -100.73 162.53 o -17 3 1 423.60 389.22 131.17 o -15 3 1 1904.36 1984.40 165.48 o -13 3 1 430.90 611.09 72.64 o -11 3 1 394.54 400.81 69.25 o -9 3 1 2709.42 2849.81 90.90 o -7 3 1 879.01 853.44 56.55 o -5 3 1 2282.06 2602.71 68.15 o -3 3 1 11099.59 11382.51 159.35 o -1 3 1 3396.50 3610.54 88.91 o 1 3 1 301.55 240.51 38.40 o 3 3 1 3850.91 3941.89 100.56 o 5 3 1 7972.13 8076.97 157.52 o 7 3 1 4645.60 4722.21 199.33 o 9 3 1 71.98 15.80 54.49 o 11 3 1 1992.17 2016.74 111.20 o 13 3 1 51.71 65.04 76.28 o 15 3 1 203.82 99.47 123.26 o 17 3 1 2706.69 2525.53 215.76 o 19 3 1 59.60 8.47 133.56 o 21 3 1 52.27 160.95 285.92 o 23 3 1 5.53 -184.03 212.77 o -24 4 1 35.37 -43.55 203.61 o -22 4 1 722.54 592.23 294.76 o -20 4 1 1593.93 1610.04 354.09 o -18 4 1 6530.38 6528.74 258.70 o -16 4 1 19783.21 19195.78 702.01 o -14 4 1 8006.76 7528.52 240.54 o -12 4 1 15773.39 14539.32 246.86 o -10 4 1 16439.34 16384.21 401.66 o -8 4 1 29817.32 28143.68 373.00 o -6 4 1 18025.57 17032.26 276.45 o -4 4 1 31055.21 31229.06 350.21 o -2 4 1 154226.52 165246.34 2002.83 o 0 4 1 56417.80 58778.66 998.83 o 2 4 1 11233.84 10512.82 169.21 o 4 4 1 8942.59 9731.56 171.88 o 6 4 1 980.80 1156.80 95.22 o 8 4 1 2054.69 1802.90 100.69 o 10 4 1 11601.64 11452.84 234.17 o 12 4 1 6877.42 6201.52 304.01 o 14 4 1 6064.19 5843.00 228.86 o 16 4 1 13607.25 13360.40 486.70 o 18 4 1 6203.58 5803.38 321.89 o 20 4 1 7522.82 7432.29 307.47 o 22 4 1 4448.19 4313.50 332.86 o -23 5 1 4987.05 5418.58 544.70 o -21 5 1 4618.37 4985.96 303.04 o -19 5 1 12361.46 12627.16 368.52 o -17 5 1 20158.64 19269.41 446.10 o -15 5 1 10369.19 9871.63 286.90 o -13 5 1 11593.25 11142.41 284.88 o -11 5 1 1625.71 1395.55 87.04 o -9 5 1 988.93 1020.00 74.68 o -7 5 1 6375.09 6053.78 136.53 o -5 5 1 29551.33 32246.67 584.33 o -3 5 1 111185.74 117915.45 1312.85 o -1 5 1 56783.94 57815.52 665.02 o 1 5 1 64878.62 63585.17 720.91 o 3 5 1 88817.63 87446.35 1095.61 o 5 5 1 105313.23 104240.50 1319.71 o 7 5 1 35784.54 31337.88 458.38 o 9 5 1 32783.96 32955.03 670.78 o 11 5 1 11976.44 11869.55 251.05 o 13 5 1 7071.65 7221.74 249.75 o 15 5 1 2262.79 2300.08 174.72 o 17 5 1 158.11 -17.85 138.55 o 19 5 1 211.12 -83.98 150.55 o 21 5 1 610.96 972.52 422.89 o -24 6 1 82.89 -317.48 340.83 o -22 6 1 7.39 131.13 275.19 o -20 6 1 247.59 -30.15 142.74 o -18 6 1 1051.68 973.84 161.66 o -16 6 1 969.71 1096.25 148.75 o -14 6 1 3603.21 3185.33 175.62 o -12 6 1 1467.93 1313.36 117.48 o -10 6 1 239.97 251.13 65.21 o -8 6 1 5759.29 6249.64 144.77 o -6 6 1 2110.95 2035.13 91.30 o -4 6 1 65.21 -0.74 37.59 o -2 6 1 62.43 111.46 31.61 o 0 6 1 6109.95 6513.24 147.13 o 2 6 1 3567.89 3850.28 100.49 o 4 6 1 1466.01 1506.73 86.22 o 6 6 1 132.66 343.69 70.74 o 8 6 1 49.89 -10.12 56.25 o 10 6 1 0.03 -37.16 103.49 o 12 6 1 205.49 134.74 116.21 o 14 6 1 310.04 418.40 123.41 o 16 6 1 377.57 287.27 153.96 o 18 6 1 51.94 -196.42 130.95 o 20 6 1 200.06 288.13 205.75 o 22 6 1 59.74 172.94 302.33 o -23 7 1 1873.78 2188.89 297.60 o -21 7 1 3814.68 4115.75 306.63 o -19 7 1 6532.35 6414.94 318.74 o -17 7 1 9525.63 9132.54 296.54 o -15 7 1 9386.97 9282.95 282.45 o -13 7 1 8966.60 8852.52 258.11 o -11 7 1 3239.56 2989.84 145.00 o -9 7 1 1270.61 1406.27 100.93 o -7 7 1 130.29 286.75 58.63 o -5 7 1 27685.74 28912.56 462.74 o -3 7 1 21913.14 24057.28 338.87 o -1 7 1 22289.98 21598.34 260.33 o 1 7 1 17899.91 16587.80 308.26 o 3 7 1 42946.38 41780.38 616.58 o 5 7 1 30957.16 27539.97 406.77 o 7 7 1 29907.03 27281.66 421.44 o 9 7 1 10887.61 11710.23 237.94 o 11 7 1 2703.29 2991.49 160.93 o 13 7 1 2055.25 2187.54 157.14 o 15 7 1 39.72 -162.71 120.03 o 17 7 1 1519.72 1652.57 191.44 o 19 7 1 1401.38 1623.84 299.81 o 21 7 1 936.88 305.65 232.61 o -22 8 1 670.45 647.58 294.13 o -20 8 1 1738.97 1907.15 215.27 o -18 8 1 4217.71 4233.43 223.60 o -16 8 1 7996.00 7886.72 285.83 o -14 8 1 5400.59 5257.36 259.68 o -12 8 1 6713.20 6536.68 220.48 o -10 8 1 24764.19 24630.06 467.74 o -8 8 1 24526.98 24423.07 484.45 o -6 8 1 11640.27 11467.32 210.99 o -4 8 1 13918.41 14985.02 223.74 o -2 8 1 24710.59 24823.81 277.27 o 0 8 1 7121.51 6961.57 108.74 o 2 8 1 999.73 966.25 72.04 o 4 8 1 27.40 56.20 55.12 o 6 8 1 1149.06 1199.44 82.24 o 8 8 1 418.67 437.67 100.04 o 10 8 1 4391.87 4110.65 179.16 o 12 8 1 2586.48 2629.04 164.31 o 14 8 1 4702.61 4862.26 219.70 o 16 8 1 5546.27 5567.48 444.66 o 18 8 1 8262.12 7953.85 377.05 o 20 8 1 5794.61 5870.80 360.76 o 22 8 1 5156.30 5855.40 552.28 o -21 9 1 50.78 366.25 215.38 o -19 9 1 0.03 -235.49 156.99 o -17 9 1 87.85 61.28 130.34 o -15 9 1 16.12 -6.60 114.82 o -13 9 1 8.98 -140.69 93.80 o -11 9 1 797.98 924.62 141.91 o -9 9 1 491.41 447.86 111.25 o -7 9 1 116.55 162.48 83.94 o -5 9 1 3337.14 3515.71 135.03 o -3 9 1 15375.23 15198.06 230.39 o -1 9 1 103.31 124.53 35.36 o 1 9 1 903.58 971.42 56.36 o 3 9 1 147.75 330.42 66.06 o 5 9 1 91.97 111.30 71.09 o 7 9 1 14.87 -50.67 90.56 o 9 9 1 2.44 59.35 97.93 o 11 9 1 11.61 -184.63 123.08 o 13 9 1 3381.77 3055.27 223.08 o 15 9 1 1789.25 1931.23 244.23 o 17 9 1 1272.01 1287.07 231.62 o 19 9 1 224.32 -188.28 200.06 o 21 9 1 498.51 461.39 390.70 o -20 10 1 753.20 691.10 234.46 o -18 10 1 1077.36 1013.07 218.55 o -16 10 1 1834.27 1902.56 206.95 o -14 10 1 2570.56 2059.26 228.30 o -12 10 1 5711.47 5607.29 211.70 o -10 10 1 2766.74 2704.52 152.05 o -8 10 1 1733.52 1684.75 124.94 o -6 10 1 3624.19 3907.41 155.51 o -4 10 1 18871.48 19500.08 324.75 o -2 10 1 13598.19 14454.47 209.95 o 0 10 1 7185.33 7261.89 150.61 o 2 10 1 6495.87 6908.02 196.26 o 4 10 1 190.13 224.79 115.57 o 6 10 1 7.79 50.81 105.93 o 8 10 1 170.68 126.22 121.59 o 10 10 1 725.39 963.69 168.00 o 12 10 1 7258.40 6688.09 296.53 o 14 10 1 3315.26 3545.28 248.24 o 16 10 1 3754.89 3587.41 276.08 o 18 10 1 3336.20 3092.05 275.79 o 20 10 1 2618.93 2707.74 426.04 o -21 11 1 2525.41 2944.43 501.78 o -19 11 1 2800.46 2992.00 284.56 o -17 11 1 4528.75 4611.28 288.92 o -15 11 1 7222.47 7085.06 367.97 o -13 11 1 3206.52 3163.52 220.20 o -11 11 1 51.98 24.95 141.87 o -9 11 1 16.79 -124.96 156.53 o -7 11 1 483.47 671.66 139.98 o -5 11 1 5049.68 5130.92 179.62 o -3 11 1 20112.06 20615.19 405.23 o -1 11 1 12875.31 13554.17 256.62 o 1 11 1 21760.98 23145.33 376.34 o 3 11 1 29114.90 29823.38 663.69 o 5 11 1 14099.85 13709.45 393.49 o 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