# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_111 _shelx_title ' 111 in P6(5)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 586.21 _exptl_crystal_F_000 1308.00 _reflns_d_resolution_high 0.7708 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' '-x, -y, z+1/2' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' _cell_length_a 8.4461 _cell_length_b 8.4461 _cell_length_c 21.9982 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -3 5 -25 558.48 672.64 179.76 o -2 5 -25 108.21 165.26 95.68 o -3 4 -24 923.32 791.51 191.35 o 0 4 -24 3261.53 3841.59 371.11 o -4 5 -24 370.48 356.62 139.17 o -3 5 -24 27.38 2.90 60.89 o -2 5 -24 1303.66 1011.86 220.35 o -1 5 -24 57.45 79.16 46.62 o 0 5 -24 405.66 379.81 139.17 o -3 4 -23 2277.11 1614.92 278.33 o -2 4 -23 1092.90 924.88 208.75 o 0 4 -23 924.09 820.51 188.46 o -4 5 -23 483.02 466.79 156.56 o -3 5 -23 1236.15 1029.26 231.95 o -2 5 -23 438.10 539.27 165.26 o -1 5 -23 1337.39 1102.93 158.50 o 0 5 -23 1169.03 945.18 217.45 o -5 6 -23 2536.54 2844.23 385.61 o -4 6 -23 3242.06 3679.23 376.91 o -3 6 -23 1116.18 956.77 223.25 o -2 6 -23 2824.87 2804.97 238.20 o -1 6 -23 415.35 482.69 108.60 o -3 4 -22 11234.94 11469.69 739.33 o -2 4 -22 592.91 530.57 150.76 o -1 4 -22 10727.21 10654.98 687.14 o 0 4 -22 568.71 542.17 153.66 o -4 5 -22 6206.94 6595.94 507.38 o -3 5 -22 8473.72 7567.21 562.47 o -2 5 -22 8907.35 8689.25 632.05 o -1 5 -22 10266.95 10393.34 565.37 o 0 5 -22 6932.93 7023.88 392.86 o -5 6 -22 7134.71 6595.94 539.27 o -4 6 -22 595.66 469.69 147.87 o -3 6 -22 11693.36 11156.56 771.22 o -2 6 -22 143.38 124.67 86.98 o -1 6 -22 7021.62 6727.81 382.96 o 0 6 -22 466.85 512.22 106.37 o -2 3 -21 531.94 507.38 139.17 o 0 3 -21 1385.27 1101.74 202.95 o -3 4 -21 72.68 110.17 84.08 o -2 4 -21 458.28 556.67 150.76 o -1 4 -21 449.50 273.35 75.23 o 0 4 -21 93.80 127.78 57.29 o -4 5 -21 732.80 623.35 173.96 o -3 5 -21 1420.09 1304.69 240.64 o -2 5 -21 2817.57 2787.60 220.83 o -1 5 -21 1026.89 864.46 179.76 o 0 5 -21 1031.97 1079.81 156.34 o -5 6 -21 122.98 124.67 86.98 o -4 6 -21 22.10 0.00 55.09 o -3 6 -21 1032.91 869.79 208.75 o -2 6 -21 121.41 100.92 51.44 o -1 6 -21 1320.18 1105.94 157.40 o 0 6 -21 43.09 1.24 43.49 o -5 7 -21 1048.18 890.09 211.65 o -4 7 -21 4478.36 3548.76 374.01 o -3 7 -21 1638.27 1803.37 307.33 o -2 7 -21 5525.07 5056.09 317.45 o -2 3 -20 4057.72 4027.15 339.22 o -1 3 -20 4711.45 4464.94 371.11 o 0 3 -20 3086.35 3151.56 292.83 o -3 4 -20 4189.39 4235.90 362.41 o -2 4 -20 374.62 350.82 118.87 o -1 4 -20 6644.59 6454.77 371.11 o 0 4 -20 454.93 553.21 103.15 o -4 5 -20 2160.37 2597.79 327.62 o -3 5 -20 1849.49 2067.21 298.63 o -2 5 -20 1671.39 1698.66 278.33 o -1 5 -20 1248.25 1094.41 197.15 o 0 5 -20 3537.01 3559.28 238.67 o -5 6 -20 1181.72 1175.50 157.50 o -4 6 -20 326.53 194.25 98.58 o -3 6 -20 1015.64 1048.00 140.01 o -2 6 -20 267.01 290.84 80.10 o -1 6 -20 400.07 425.02 94.23 o 0 6 -20 321.34 185.65 171.06 o -6 7 -20 839.35 748.16 138.37 o -5 7 -20 1228.06 1017.66 220.35 o -4 7 -20 959.46 1142.33 237.74 o -3 7 -20 488.24 539.27 168.16 o -2 7 -20 608.67 572.19 111.04 o -1 7 -20 1240.92 1215.79 168.16 o -2 3 -19 83.18 86.98 60.89 o -1 3 -19 585.91 666.84 150.76 o 0 3 -19 940.21 831.47 120.13 o -3 4 -19 1388.56 1249.60 220.35 o -2 4 -19 0.44 55.09 57.99 o -1 4 -19 1144.68 1474.39 164.80 o 0 4 -19 387.91 525.59 101.34 o -4 5 -19 701.34 673.29 121.77 o -3 5 -19 579.75 608.86 156.56 o -2 5 -19 334.79 298.63 76.54 o -1 5 -19 343.33 488.19 97.24 o 0 5 -19 376.99 372.70 86.11 o -5 6 -19 2045.56 2169.14 218.16 o -4 6 -19 205.19 304.43 115.97 o -3 6 -19 756.48 656.52 194.25 o -2 6 -19 407.71 462.21 96.59 o -1 6 -19 457.86 414.60 127.57 o 0 6 -19 357.91 374.53 97.13 o -6 7 -19 100.38 92.46 45.28 o -5 7 -19 877.50 1004.35 175.41 o -4 7 -19 95.17 43.49 63.78 o -3 7 -19 1166.60 1200.32 234.84 o -2 7 -19 594.29 668.33 122.51 o -1 7 -19 1697.06 1623.44 192.42 o 0 7 -19 3.13 73.50 40.39 o -5 8 -19 722.01 713.23 200.05 o -4 8 -19 98.23 191.35 104.38 o -3 8 -19 898.13 672.64 176.86 o 0 2 -18 23658.62 22359.52 1209.01 o -2 3 -18 15294.25 15638.90 875.59 o -1 3 -18 6963.39 6526.87 317.96 o 0 3 -18 4764.12 4750.14 297.18 o -3 4 -18 2494.77 2670.27 272.54 o -2 4 -18 20309.21 20500.77 772.21 o -1 4 -18 1830.21 1977.07 185.53 o 0 4 -18 15815.97 14738.87 628.39 o -4 5 -18 2990.05 2991.31 201.93 o -3 5 -18 3035.12 2800.74 287.03 o -2 5 -18 3746.75 3342.09 220.02 o -1 5 -18 2811.62 2659.76 207.58 o 0 5 -18 1521.89 1745.22 275.43 o -5 6 -18 1328.55 1543.53 359.52 o -4 6 -18 6986.68 6748.15 350.87 o -3 6 -18 1261.44 1102.88 146.42 o -2 6 -18 7364.73 7275.50 364.77 o -1 6 -18 209.52 226.23 70.17 o 0 6 -18 7477.62 7719.48 394.55 o -6 7 -18 952.75 1182.88 132.48 o -5 7 -18 982.41 1211.78 153.66 o -4 7 -18 214.51 233.92 65.95 o -3 7 -18 1095.59 1269.90 246.44 o -2 7 -18 623.33 638.74 111.46 o -1 7 -18 958.32 858.11 133.21 o 0 7 -18 1400.63 1253.65 168.68 o -6 8 -18 3612.08 3569.20 253.60 o -5 8 -18 608.24 559.43 105.18 o -4 8 -18 3613.75 3542.96 452.29 o -3 8 -18 356.74 272.54 118.87 o -2 8 -18 5454.15 5178.18 472.59 o -1 2 -17 1175.62 878.49 162.36 o 0 2 -17 2631.20 2304.96 229.05 o -2 3 -17 229.27 362.41 107.27 o -1 3 -17 223.77 265.83 64.36 o 0 3 -17 649.03 627.90 99.46 o -3 4 -17 4011.01 3716.66 217.31 o -2 4 -17 3692.70 3553.28 207.47 o -1 4 -17 3783.41 3507.25 294.28 o 0 4 -17 6785.79 6697.73 323.74 o -4 5 -17 2413.63 2335.56 213.18 o -3 5 -17 180.48 153.21 39.89 o -2 5 -17 141.92 142.75 52.01 o -1 5 -17 2368.72 1696.10 258.04 o 0 5 -17 662.81 716.89 114.59 o -5 6 -17 3597.28 3608.92 227.39 o -4 6 -17 6410.77 6124.87 318.85 o -3 6 -17 1270.83 1305.58 117.00 o -2 6 -17 2328.76 2263.60 210.20 o -1 6 -17 2375.59 1992.27 200.88 o 0 6 -17 6202.21 5944.73 623.35 o -6 7 -17 3573.26 3355.82 242.22 o -5 7 -17 1214.79 1287.25 156.34 o -4 7 -17 1774.97 1634.11 288.48 o -3 7 -17 176.19 57.99 60.89 o -2 7 -17 1778.77 1516.80 176.94 o -1 7 -17 1612.51 1540.28 182.32 o 0 7 -17 944.76 1021.49 149.84 o -7 8 -17 2176.57 2156.70 221.19 o -6 8 -17 2719.89 2670.84 244.47 o -5 8 -17 2577.67 2641.41 240.99 o -4 8 -17 2970.92 2797.84 382.71 o -3 8 -17 1618.76 1916.45 318.92 o -2 8 -17 3586.27 3291.28 306.49 o -1 8 -17 1719.51 1601.63 242.09 o -1 2 -16 42511.66 42553.25 1910.65 o 0 2 -16 652.73 829.89 106.08 o -2 3 -16 27991.72 27842.12 1339.48 o -1 3 -16 10895.15 10507.12 594.36 o 0 3 -16 12016.16 12570.77 471.08 o -3 4 -16 30998.24 29919.38 965.50 o -2 4 -16 6516.80 6662.63 437.80 o -1 4 -16 26553.84 25858.51 866.64 o 0 4 -16 468.97 500.53 104.38 o -4 5 -16 10229.75 10624.08 363.60 o -3 5 -16 9193.48 9172.83 313.71 o -2 5 -16 20578.99 20161.88 583.75 o -1 5 -16 12832.35 12662.57 518.57 o 0 5 -16 21324.08 21259.39 781.37 o -5 6 -16 9307.00 9356.87 345.04 o -4 6 -16 547.33 524.84 76.52 o -3 6 -16 16125.02 15594.67 493.03 o -2 6 -16 679.34 643.90 106.61 o -1 6 -16 6514.19 6513.93 335.92 o 0 6 -16 665.22 654.83 90.57 o -6 7 -16 8491.07 8110.48 323.57 o -5 7 -16 9593.65 9639.43 434.10 o -4 7 -16 11928.59 11482.32 497.54 o -3 7 -16 9379.56 9834.48 658.14 o -2 7 -16 9631.30 9914.89 444.88 o -1 7 -16 6031.18 6015.67 332.04 o 0 7 -16 3487.47 3464.41 191.17 o -7 8 -16 2939.29 2792.63 246.52 o -6 8 -16 382.43 408.14 101.48 o -5 8 -16 4839.42 5184.39 296.30 o -4 8 -16 288.15 415.21 89.16 o -3 8 -16 6676.55 7297.58 559.57 o -2 8 -16 65.61 156.05 56.97 o -1 8 -16 5769.28 6235.83 346.48 o -5 9 -16 2127.19 2105.48 213.82 o -4 9 -16 2449.57 2449.92 359.52 o -1 2 -15 162.43 211.65 75.38 o 0 2 -15 34.85 16.61 22.27 o -2 3 -15 333.88 365.31 98.58 o -1 3 -15 1864.68 1894.93 135.12 o 0 3 -15 751.81 804.64 106.92 o -3 4 -15 1479.80 1554.10 122.41 o -2 4 -15 1882.65 1786.79 120.08 o -1 4 -15 460.82 460.87 60.42 o 0 4 -15 39.65 -5.80 26.09 o -4 5 -15 669.05 708.49 83.62 o -3 5 -15 1995.03 1934.65 127.55 o -2 5 -15 3864.57 3906.28 171.51 o -1 5 -15 1634.19 1741.10 165.95 o 0 5 -15 581.22 693.90 85.58 o -5 6 -15 245.03 381.93 64.04 o -4 6 -15 96.16 96.33 32.84 o -3 6 -15 1401.86 1413.97 118.63 o -2 6 -15 16.08 55.09 32.61 o -1 6 -15 758.31 753.20 116.37 o 0 6 -15 34.68 30.29 26.86 o -6 7 -15 1390.30 1549.96 137.86 o -5 7 -15 1934.94 1897.07 308.78 o -4 7 -15 6452.49 5884.97 307.54 o -3 7 -15 1538.52 1279.64 244.99 o -2 7 -15 5012.07 4903.44 283.80 o -1 7 -15 18.83 -5.99 30.55 o 0 7 -15 2148.78 2097.73 170.42 o -7 8 -15 268.83 360.74 85.81 o -6 8 -15 95.68 105.16 52.25 o -5 8 -15 148.19 178.02 61.40 o -4 8 -15 42.84 80.54 39.07 o -3 8 -15 2148.26 1678.70 284.13 o -2 8 -15 204.17 213.16 70.53 o -1 8 -15 1612.32 1705.48 193.34 o 0 8 -15 240.91 249.72 77.82 o -6 9 -15 1958.43 1829.47 252.24 o -5 9 -15 3212.74 3428.17 253.24 o -4 9 -15 2632.71 2757.25 388.51 o -3 9 -15 942.37 1159.73 246.44 o -1 2 -14 3651.15 3618.77 180.10 o 0 2 -14 2093.57 2152.44 140.15 o -2 3 -14 1980.48 1942.46 105.90 o -1 3 -14 3891.56 3984.47 212.12 o 0 3 -14 655.51 724.33 98.15 o -3 4 -14 6414.39 6791.04 240.94 o -2 4 -14 3095.68 3041.52 139.28 o -1 4 -14 2587.76 2583.17 122.38 o 0 4 -14 976.75 1083.64 125.77 o -4 5 -14 550.24 563.77 74.04 o -3 5 -14 241.86 245.95 39.84 o -2 5 -14 908.23 1022.38 91.05 o -1 5 -14 580.16 637.14 98.15 o 0 5 -14 4477.52 4227.10 188.53 o -5 6 -14 278.10 298.90 56.37 o -4 6 -14 462.35 441.80 64.35 o -3 6 -14 193.71 250.71 57.04 o -2 6 -14 758.76 815.61 87.46 o -1 6 -14 1099.21 1175.45 144.26 o 0 6 -14 539.91 519.89 77.92 o -6 7 -14 254.20 217.68 50.73 o -5 7 -14 2164.61 2473.90 365.31 o -4 7 -14 475.59 604.40 149.31 o -3 7 -14 1155.42 1182.92 173.96 o -2 7 -14 522.00 593.24 101.34 o -1 7 -14 819.28 829.52 100.29 o 0 7 -14 816.49 804.37 100.82 o -7 8 -14 876.24 1082.92 151.34 o -6 8 -14 451.31 307.76 89.88 o -5 8 -14 96.32 60.09 50.74 o -4 8 -14 602.96 681.94 108.67 o -3 8 -14 52.50 55.09 69.58 o -2 8 -14 54.69 96.43 43.90 o -1 8 -14 239.95 153.12 71.63 o 0 8 -14 60.88 -3.57 40.59 o -7 9 -14 255.98 238.99 163.81 o -6 9 -14 551.45 510.51 205.85 o -5 9 -14 549.34 371.15 156.56 o -4 9 -14 83.47 49.45 29.19 o -3 9 -14 1069.60 887.19 211.65 o -2 9 -14 137.94 275.43 115.97 o 0 1 -13 32.02 43.49 34.79 o -1 2 -13 939.30 1080.14 109.67 o 0 2 -13 346.95 327.86 94.23 o -2 3 -13 1505.27 1463.22 77.27 o -1 3 -13 104.71 98.75 50.53 o 0 3 -13 498.81 450.40 51.53 o -3 4 -13 442.32 551.37 55.23 o -2 4 -13 2285.65 2519.23 120.22 o -1 4 -13 3037.07 3107.08 138.19 o 0 4 -13 1363.03 1544.45 110.02 o -4 5 -13 552.26 575.62 73.18 o -3 5 -13 244.41 262.22 46.63 o -2 5 -13 1610.10 1623.02 108.61 o -1 5 -13 418.29 373.23 53.67 o 0 5 -13 963.28 793.78 88.98 o -5 6 -13 143.45 132.66 39.54 o -4 6 -13 1623.16 1574.10 155.07 o -3 6 -13 4411.26 4368.21 189.87 o -2 6 -13 2600.35 2724.07 137.39 o -1 6 -13 1734.86 1715.40 136.68 o 0 6 -13 862.63 880.10 97.97 o -6 7 -13 440.22 471.57 72.58 o -5 7 -13 750.33 680.78 173.96 o -4 7 -13 196.92 183.38 56.97 o -3 7 -13 1627.16 1449.44 152.19 o -2 7 -13 378.25 251.43 89.88 o -1 7 -13 1095.68 1234.03 123.10 o 0 7 -13 9.81 7.27 26.36 o -7 8 -13 1083.41 1112.87 150.67 o -6 8 -13 281.87 172.96 61.30 o -5 8 -13 1771.98 2134.14 205.37 o -4 8 -13 941.30 997.63 131.94 o -3 8 -13 2710.44 2944.41 207.87 o -2 8 -13 2178.17 2146.24 209.77 o -1 8 -13 713.97 844.59 107.69 o 0 8 -13 838.30 794.41 194.25 o -7 9 -13 647.34 774.54 142.07 o -6 9 -13 1686.32 1779.52 197.19 o -5 9 -13 205.54 228.48 111.62 o -4 9 -13 1022.22 921.60 132.83 o -3 9 -13 430.93 576.96 173.96 o -2 9 -13 13.77 -20.30 43.49 o 0 1 -12 4727.52 4620.69 222.26 o -1 2 -12 4740.82 4587.12 216.59 o 0 2 -12 100826.34 92195.48 2920.07 o -2 3 -12 8525.97 8496.81 242.19 o -1 3 -12 5607.25 5771.44 235.34 o 0 3 -12 8329.69 8560.76 241.30 o -3 4 -12 2939.21 3244.33 263.84 o -2 4 -12 58226.71 55425.25 1434.21 o -1 4 -12 2003.53 2101.09 109.12 o 0 4 -12 50158.47 49343.92 1139.94 o -4 5 -12 4184.84 3929.71 174.86 o -3 5 -12 5320.90 5036.11 374.01 o -2 5 -12 4827.54 4621.87 187.10 o -1 5 -12 951.32 940.15 75.23 o 0 5 -12 5332.88 5234.33 259.19 o -5 6 -12 1287.40 1422.18 122.35 o -4 6 -12 31593.83 30880.24 1200.77 o -3 6 -12 2030.09 1774.64 192.65 o -2 6 -12 33598.50 33213.41 892.82 o -1 6 -12 1968.13 2117.88 195.12 o 0 6 -12 18518.31 19142.78 565.64 o -6 7 -12 2073.98 2043.47 170.29 o -5 7 -12 2578.44 2931.36 216.28 o -4 7 -12 3536.64 3411.13 224.70 o -3 7 -12 1782.97 2005.83 181.60 o -2 7 -12 3399.42 3160.61 160.83 o -1 7 -12 968.93 1055.16 111.14 o 0 7 -12 2355.39 2386.66 233.84 o -7 8 -12 1571.71 1308.65 161.82 o -6 8 -12 8594.93 8108.44 404.24 o -5 8 -12 1401.74 1629.04 171.63 o -4 8 -12 11645.66 10785.33 474.31 o -3 8 -12 550.78 609.25 98.15 o -2 8 -12 9407.68 9389.82 446.09 o -1 8 -12 1118.68 1027.64 115.87 o 0 8 -12 4446.59 4572.35 284.88 o -8 9 -12 718.49 832.55 207.30 o -7 9 -12 1631.66 1728.11 198.93 o -6 9 -12 1147.49 1111.40 156.74 o -5 9 -12 1385.36 1461.45 171.63 o -4 9 -12 2442.72 2493.70 226.31 o -3 9 -12 1904.90 1759.88 295.73 o -2 9 -12 2025.43 1975.89 288.48 o -1 9 -12 987.86 988.22 142.41 o 0 1 -11 18.41 20.30 16.40 o -1 2 -11 1044.74 1035.48 97.24 o 0 2 -11 783.72 632.40 76.86 o -2 3 -11 1332.09 1327.05 72.25 o -1 3 -11 5711.87 5792.28 192.30 o 0 3 -11 1676.15 1775.56 75.73 o -3 4 -11 10916.67 8376.43 1729.44 o -2 4 -11 1243.08 1240.24 74.82 o -1 4 -11 4138.58 4092.02 160.02 o 0 4 -11 5038.52 5011.11 162.19 o -4 5 -11 3552.15 3493.37 172.28 o -3 5 -11 3569.06 2144.82 1039.40 o -2 5 -11 1016.26 884.04 81.64 o -1 5 -11 12160.64 11681.82 315.19 o 0 5 -11 2841.11 2884.46 228.16 o -5 6 -11 12993.60 12603.54 412.87 o -4 6 -11 3494.04 3623.85 162.99 o -3 6 -11 5332.09 5659.46 403.00 o -2 6 -11 1349.20 1485.08 112.87 o -1 6 -11 5541.71 5592.31 188.73 o 0 6 -11 6185.45 6370.12 249.42 o -6 7 -11 2403.80 2591.16 170.71 o -5 7 -11 2214.04 2134.93 252.24 o -4 7 -11 165.77 189.59 57.39 o -3 7 -11 1681.40 1702.38 246.81 o -2 7 -11 249.67 271.27 45.91 o -1 7 -11 3998.79 4184.46 197.32 o 0 7 -11 1277.46 1287.51 122.50 o -7 8 -11 5524.11 5394.22 305.14 o -6 8 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