# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 608.17 _exptl_crystal_F_000 3376.00 _reflns_d_resolution_high 0.8088 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 21.9654 _cell_length_b 14.0026 _cell_length_c 23.8362 _cell_angle_alpha 90.000 _cell_angle_beta 106.080 _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 16893.44 19267.81 354.28 o 4 0 0 47815.18 50403.84 646.72 o 6 0 0 31539.40 32869.28 532.98 o 8 0 0 18022.50 17018.24 397.02 o 10 0 0 34487.03 33129.88 630.21 o 12 0 0 10966.58 9029.02 356.65 o 14 0 0 935.15 617.80 191.56 o 16 0 0 4949.93 4580.11 334.83 o 18 0 0 1122.22 1494.63 272.82 o 20 0 0 7628.88 7451.76 456.95 o 22 0 0 832.81 1206.66 609.32 o 24 0 0 7079.01 7146.39 803.63 o 26 0 0 452.15 444.74 499.60 o 1 1 0 10778.48 12590.92 189.01 o 3 1 0 104958.49 118534.03 926.75 o 5 1 0 30398.70 33697.90 363.31 o 7 1 0 24070.69 23744.64 318.93 o 9 1 0 2892.16 2435.68 239.06 o 11 1 0 15107.80 13962.65 290.26 o 13 1 0 6326.26 6096.06 225.64 o 15 1 0 465.62 510.09 141.42 o 17 1 0 9738.59 9899.80 357.83 o 19 1 0 4598.65 4080.33 368.05 o 21 1 0 992.68 590.89 226.34 o 23 1 0 758.84 650.29 245.01 o 25 1 0 761.27 1317.35 369.84 o 0 2 0 93953.73 110169.94 1650.39 o 2 2 0 23674.66 26565.93 393.00 o 4 2 0 3943.26 4216.17 144.63 o 6 2 0 53409.79 55542.45 542.87 o 8 2 0 18.94 111.68 72.15 o 10 2 0 25378.21 25535.13 382.95 o 12 2 0 11.84 66.01 95.20 o 14 2 0 29830.52 29381.99 482.50 o 16 2 0 1276.17 1433.27 177.28 o 18 2 0 1442.16 1623.84 195.97 o 20 2 0 1000.52 1254.79 232.38 o 22 2 0 794.01 793.09 275.08 o 24 2 0 2350.47 2564.89 315.52 o 1 3 0 659.26 524.14 68.24 o 3 3 0 16846.32 17345.84 314.04 o 5 3 0 6082.55 6398.02 146.87 o 7 3 0 14.09 43.36 64.96 o 9 3 0 31939.29 34089.89 438.14 o 11 3 0 8841.57 8406.28 234.20 o 13 3 0 3280.31 3166.36 186.90 o 15 3 0 3799.54 3622.44 317.88 o 17 3 0 344.55 400.60 206.08 o 19 3 0 27.72 239.57 195.88 o 21 3 0 7343.67 7658.51 419.72 o 23 3 0 238.18 103.40 271.73 o 25 3 0 255.05 262.52 229.68 o 0 4 0 20944.22 22412.81 506.72 o 2 4 0 437.30 532.83 84.75 o 4 4 0 6940.34 7228.05 197.91 o 6 4 0 1154.52 759.51 83.88 o 8 4 0 3393.77 3647.30 143.08 o 10 4 0 1328.01 1486.12 118.45 o 12 4 0 742.73 938.16 123.78 o 14 4 0 6221.51 6366.53 247.27 o 16 4 0 6863.49 6737.53 432.46 o 18 4 0 6681.97 6201.72 362.33 o 20 4 0 42.09 50.40 194.77 o 22 4 0 38.86 36.75 200.96 o 24 4 0 403.20 624.57 253.12 o 1 5 0 72314.17 79227.80 818.04 o 3 5 0 3286.52 3257.97 138.78 o 5 5 0 200.44 192.03 76.06 o 7 5 0 4581.08 4329.09 158.82 o 9 5 0 26252.66 25427.06 366.87 o 11 5 0 3245.80 3249.58 161.55 o 13 5 0 111.55 111.40 164.12 o 15 5 0 4133.71 4045.15 296.95 o 17 5 0 6.68 197.06 177.20 o 19 5 0 543.76 379.68 208.33 o 21 5 0 6632.07 6247.85 418.87 o 23 5 0 415.74 866.96 259.32 o 0 6 0 20667.79 20224.71 540.64 o 2 6 0 57156.76 61714.06 936.99 o 4 6 0 1712.90 1816.54 127.26 o 6 6 0 533.67 624.89 96.95 o 8 6 0 417.07 357.99 83.65 o 10 6 0 9713.78 9964.84 409.11 o 12 6 0 15209.32 14857.77 437.52 o 14 6 0 529.40 497.39 191.61 o 16 6 0 11295.86 10203.78 424.94 o 18 6 0 517.45 300.87 362.60 o 20 6 0 232.49 190.99 197.04 o 22 6 0 1036.29 951.87 271.54 o 24 6 0 186.10 460.11 255.11 o 1 7 0 4109.69 4260.15 291.07 o 3 7 0 18396.54 18374.98 559.76 o 5 7 0 22419.57 21607.58 763.64 o 7 7 0 2296.87 2291.99 137.18 o 9 7 0 650.16 732.57 198.27 o 11 7 0 10063.96 10257.01 467.01 o 13 7 0 30240.56 29892.48 1177.59 o 15 7 0 12717.24 12329.45 1118.34 o 17 7 0 239.01 309.52 190.36 o 19 7 0 5364.10 4425.81 440.18 o 21 7 0 21.76 -189.16 189.16 o 23 7 0 98.92 380.20 245.33 o 0 8 0 1911.94 2043.92 204.78 o 2 8 0 873.64 844.70 116.71 o 4 8 0 9011.46 8567.48 258.86 o 6 8 0 11243.27 11144.01 624.39 o 8 8 0 90.41 210.12 172.54 o 10 8 0 9667.49 8927.55 439.63 o 12 8 0 17237.92 17558.36 622.73 o 14 8 0 8358.60 8117.08 466.40 o 16 8 0 1434.14 1434.17 302.85 o 18 8 0 2537.35 2438.21 362.58 o 20 8 0 1324.48 741.83 735.37 o 22 8 0 355.88 269.37 300.11 o 1 9 0 165.60 117.46 109.61 o 3 9 0 3516.20 3724.84 259.26 o 5 9 0 557.00 504.87 183.29 o 7 9 0 2.36 -32.22 171.54 o 9 9 0 417.19 650.36 401.19 o 11 9 0 10664.79 11046.51 1259.46 o 13 9 0 1517.15 2083.73 321.29 o 15 9 0 39.95 135.18 228.18 o 17 9 0 2243.28 2012.00 357.01 o 19 9 0 55.60 -46.31 302.98 o 21 9 0 1131.66 1152.05 571.21 o 0 10 0 11412.51 11357.90 415.64 o 2 10 0 18.87 28.95 200.78 o 4 10 0 38.08 -77.31 151.81 o 6 10 0 8.65 -94.27 177.10 o 8 10 0 2510.60 2347.45 303.53 o 10 10 0 192.10 151.62 259.64 o 12 10 0 671.02 729.20 283.30 o 14 10 0 2156.06 2567.51 585.87 o 16 10 0 70.94 37.69 447.25 o 18 10 0 4881.23 4411.79 730.76 o 20 10 0 271.58 10.92 576.02 o 1 11 0 477.69 352.69 162.97 o 3 11 0 4769.43 4684.77 497.71 o 5 11 0 8087.70 7783.79 431.46 o 7 11 0 19096.95 17376.13 605.87 o 9 11 0 303.97 60.86 414.38 o 11 11 0 2917.35 2402.91 831.06 o 13 11 0 1542.17 1283.50 483.48 o 15 11 0 2260.86 2006.24 348.27 o 17 11 0 843.35 730.32 275.10 o 19 11 0 21.71 4.44 254.23 o 0 12 0 637.60 154.11 320.36 o 2 12 0 309.00 359.60 171.09 o 4 12 0 11018.70 10619.57 957.53 o 6 12 0 447.45 362.29 211.28 o 8 12 0 3874.01 4248.17 372.57 o 10 12 0 71.06 -73.15 360.56 o 12 12 0 9850.89 10336.57 550.49 o 14 12 0 1072.14 1402.02 311.49 o 16 12 0 88.72 343.32 385.90 o 18 12 0 38.25 -447.60 942.87 o 1 13 0 5554.39 5842.44 442.09 o 3 13 0 2524.65 2207.23 329.92 o 5 13 0 3564.20 3662.34 409.56 o 7 13 0 390.27 734.75 251.33 o 9 13 0 4450.01 4410.32 405.50 o 11 13 0 74.67 -4.09 401.19 o 13 13 0 504.11 433.96 256.54 o 15 13 0 5755.75 5198.60 490.91 o 17 13 0 117.23 -155.24 397.63 o 0 14 0 22.58 177.56 344.65 o 2 14 0 5343.73 6692.20 488.74 o 4 14 0 3614.46 3825.48 622.30 o 6 14 0 4992.93 5405.26 422.45 o 8 14 0 118.68 -82.57 207.75 o 10 14 0 295.26 105.85 227.78 o 12 14 0 3653.61 3851.71 444.42 o 14 14 0 2.12 211.86 264.99 o 1 15 0 7851.89 7280.81 732.02 o 3 15 0 2028.79 2153.17 493.94 o 5 15 0 539.56 463.40 280.80 o 7 15 0 5.55 25.55 429.24 o 9 15 0 2341.30 2880.83 394.58 o 11 15 0 1.77 213.08 247.12 o 0 16 0 424.83 -123.54 368.52 o 2 16 0 2707.54 3102.09 418.61 o 4 16 0 266.50 621.14 293.58 o 6 16 0 4988.05 5943.59 540.92 o 8 16 0 256.32 253.36 533.10 o 1 17 0 3176.71 4126.87 507.19 o 3 17 0 558.74 525.59 312.41 o -25 1 1 6.75 312.19 684.07 o -23 1 1 1825.43 1652.53 350.62 o -21 1 1 124.59 405.75 169.46 o -19 1 1 156.37 354.90 186.23 o -17 1 1 11161.51 10530.22 332.49 o -15 1 1 1793.65 1469.17 168.98 o -13 1 1 660.53 822.31 127.18 o -11 1 1 10176.88 9769.21 252.06 o -9 1 1 22.54 160.61 75.05 o -7 1 1 887.65 706.29 84.14 o -5 1 1 3857.47 3976.60 134.63 o -3 1 1 1689.23 1546.57 66.67 o -1 1 1 6118.53 6050.23 140.81 o 1 1 1 1888.33 2144.49 64.64 o 3 1 1 12268.41 13051.05 166.15 o 5 1 1 157025.48 166752.23 1317.14 o 7 1 1 81.52 226.33 74.59 o 9 1 1 55.47 145.21 78.60 o 11 1 1 9560.76 8377.80 362.67 o 13 1 1 10977.48 10374.00 292.86 o 15 1 1 1489.69 1595.04 185.26 o 17 1 1 49.07 118.95 155.71 o 19 1 1 888.51 890.73 178.41 o 21 1 1 90.81 224.97 243.92 o 23 1 1 3776.51 3713.07 579.16 o 25 1 1 271.21 5.29 319.14 o -26 2 1 204.84 567.56 252.18 o -24 2 1 4646.09 4577.93 388.88 o -22 2 1 1011.57 1091.94 247.17 o -20 2 1 2351.71 2648.20 286.21 o -18 2 1 3768.71 3655.18 239.31 o -16 2 1 26517.96 25669.38 478.26 o -14 2 1 4366.43 4067.87 203.34 o -12 2 1 19183.20 17850.27 349.98 o -10 2 1 67738.87 68149.82 711.45 o -8 2 1 1472.59 1735.86 107.89 o -6 2 1 2891.52 2563.82 89.39 o -4 2 1 241.52 350.48 63.99 o -2 2 1 13973.17 14692.57 203.54 o 0 2 1 39420.09 46026.15 632.93 o 2 2 1 116.11 182.24 87.11 o 4 2 1 334210.72 359074.59 2675.76 o 6 2 1 19913.60 21146.04 286.54 o 8 2 1 74298.69 74851.61 847.98 o 10 2 1 29861.81 26219.28 389.74 o 12 2 1 828.03 798.91 125.42 o 14 2 1 1923.63 1766.30 229.30 o 16 2 1 1144.18 1042.08 172.09 o 18 2 1 4540.50 4473.02 254.20 o 20 2 1 33.55 -96.68 183.64 o 22 2 1 416.11 358.16 218.36 o 24 2 1 194.73 -3.24 210.17 o -25 3 1 21.99 468.23 333.63 o -23 3 1 37.24 392.05 259.08 o -21 3 1 67.34 -47.39 190.28 o -19 3 1 2602.90 2258.53 273.98 o -17 3 1 26732.27 25938.57 976.43 o -15 3 1 21.38 47.76 121.39 o -13 3 1 3854.59 3620.41 204.79 o -11 3 1 5074.78 5024.58 188.65 o -9 3 1 12279.97 11231.73 393.62 o -7 3 1 10443.20 10236.21 165.90 o -5 3 1 19521.78 19601.10 263.84 o -3 3 1 14012.33 14898.23 242.82 o -1 3 1 42098.74 47641.04 589.71 o 1 3 1 264.66 467.30 153.57 o 3 3 1 14686.60 14299.38 448.51 o 5 3 1 3348.35 3091.41 182.91 o 7 3 1 2772.80 3159.68 179.10 o 9 3 1 246.74 28.46 72.27 o 11 3 1 64592.87 63910.66 710.16 o 13 3 1 7177.20 6934.34 241.70 o 15 3 1 14094.32 13736.00 346.36 o 17 3 1 254.05 277.85 203.23 o 19 3 1 42.75 106.12 185.45 o 21 3 1 2529.80 2628.90 308.81 o 23 3 1 129.52 292.65 227.62 o 25 3 1 62.13 352.79 234.27 o -24 4 1 40.11 250.67 255.79 o -22 4 1 1000.26 1005.24 257.23 o -20 4 1 2752.65 2915.03 304.37 o -18 4 1 1225.94 1244.47 239.54 o -16 4 1 5398.61 5186.00 330.31 o -14 4 1 6769.12 7143.49 255.95 o -12 4 1 301.91 168.40 107.24 o -10 4 1 5343.78 4842.65 137.57 o -8 4 1 1756.93 1903.23 114.95 o -6 4 1 46710.33 47212.79 919.31 o -4 4 1 8857.65 8684.80 196.52 o -2 4 1 29629.18 30616.06 392.13 o 0 4 1 31328.09 33788.59 522.19 o 2 4 1 2212.36 1894.98 94.94 o 4 4 1 45.38 136.62 161.23 o 6 4 1 7259.48 7125.10 303.51 o 8 4 1 69736.03 71422.59 708.48 o 10 4 1 10174.00 9927.34 236.40 o 12 4 1 274.54 448.28 110.80 o 14 4 1 9671.74 8860.95 375.14 o 16 4 1 2104.25 2306.93 270.36 o 18 4 1 2555.87 2481.09 280.71 o 20 4 1 287.05 310.45 200.09 o 22 4 1 462.80 562.17 243.93 o 24 4 1 3146.46 3842.48 387.41 o -25 5 1 877.70 1021.38 292.86 o -23 5 1 2867.14 3728.20 365.10 o -21 5 1 603.26 615.42 229.39 o -19 5 1 1893.58 2053.92 272.30 o -17 5 1 2174.30 2182.84 263.60 o -15 5 1 6024.23 5807.32 331.20 o -13 5 1 4887.82 4418.13 203.55 o -11 5 1 682.83 389.28 176.19 o -9 5 1 14127.56 14402.37 303.88 o -7 5 1 2127.69 1966.82 151.38 o -5 5 1 15.12 -62.23 96.30 o -3 5 1 89077.27 91308.93 932.59 o -1 5 1 1024.22 1179.24 106.99 o 1 5 1 3794.22 3460.44 133.66 o 3 5 1 9048.33 8505.19 190.42 o 5 5 1 382.33 62.72 113.70 o 7 5 1 18357.87 18421.57 393.91 o 9 5 1 5615.73 4947.55 164.25 o 11 5 1 198.31 130.65 88.72 o 13 5 1 4659.76 4706.97 293.22 o 15 5 1 76.96 384.80 193.66 o 17 5 1 7806.52 7991.47 394.13 o 19 5 1 779.38 419.98 210.12 o 21 5 1 7179.58 6205.22 408.85 o 23 5 1 2240.81 2012.35 470.50 o -24 6 1 32.24 101.24 228.68 o -22 6 1 3175.19 3445.17 355.68 o -20 6 1 2615.35 2446.91 293.64 o -18 6 1 4517.65 5103.66 671.02 o -16 6 1 1167.83 1166.16 329.45 o -14 6 1 255.87 187.55 180.30 o -12 6 1 8455.25 7880.41 404.52 o -10 6 1 3637.68 3036.45 170.77 o -8 6 1 5846.61 5723.55 201.38 o -6 6 1 47640.43 48410.73 611.76 o -4 6 1 3043.67 3292.10 194.92 o -2 6 1 1035.32 1443.57 156.04 o 0 6 1 2731.79 2283.35 241.39 o 2 6 1 9862.37 8812.51 212.00 o 4 6 1 9586.96 8988.77 216.02 o 6 6 1 9635.20 10298.67 368.95 o 8 6 1 14432.49 13699.43 437.21 o 10 6 1 1369.83 1062.60 275.76 o 12 6 1 12926.32 13269.63 428.79 o 14 6 1 12411.31 12187.23 445.90 o 16 6 1 9036.56 8852.15 407.57 o 18 6 1 3106.97 3148.39 310.16 o 20 6 1 13.00 -59.82 197.72 o 22 6 1 1463.80 1493.89 282.24 o 24 6 1 2422.18 3649.55 499.39 o -23 7 1 1282.47 1752.42 337.04 o -21 7 1 166.91 164.63 204.01 o -19 7 1 57.74 56.36 180.83 o -17 7 1 82.04 285.35 189.13 o -15 7 1 19534.18 19961.33 683.34 o -13 7 1 7908.76 7645.35 482.01 o -11 7 1 10645.24 9755.09 440.80 o -9 7 1 16119.26 14631.75 487.44 o -7 7 1 13176.19 13525.60 300.46 o -5 7 1 1097.45 1147.53 128.93 o -3 7 1 98973.83 108655.67 1139.97 o -1 7 1 44.10 18.68 79.04 o 1 7 1 19496.38 19318.83 535.86 o 3 7 1 2448.85 2261.35 138.51 o 5 7 1 25670.44 25629.50 393.94 o 7 7 1 3951.89 3434.05 293.77 o 9 7 1 13142.21 12218.36 467.75 o 11 7 1 2047.08 2212.98 286.04 o 13 7 1 6.28 164.08 216.58 o 15 7 1 2010.75 2003.69 320.74 o 17 7 1 3055.90 2857.69 328.01 o 19 7 1 2.59 -24.82 195.55 o 21 7 1 1577.97 1684.28 293.62 o 23 7 1 24.84 78.74 293.80 o -22 8 1 181.68 402.15 303.92 o -20 8 1 212.22 555.54 284.55 o -18 8 1 1362.87 1413.31 315.21 o -16 8 1 1512.32 1489.20 302.38 o -14 8 1 399.78 316.15 232.63 o -12 8 1 12825.94 12544.27 527.62 o -10 8 1 3312.99 3557.22 318.61 o -8 8 1 24413.99 23730.85 805.93 o -6 8 1 38322.44 39179.86 573.87 o -4 8 1 2232.60 1719.68 278.69 o -2 8 1 25604.24 27145.52 454.06 o 0 8 1 981.05 831.07 113.90 o 2 8 1 7762.60 7485.21 308.86 o 4 8 1 580.29 441.35 123.18 o 6 8 1 18000.35 17835.87 529.23 o 8 8 1 1802.79 1924.41 498.55 o 10 8 1 1677.76 1837.15 281.86 o 12 8 1 8397.13 7354.94 443.52 o 14 8 1 1486.73 1336.03 283.03 o 16 8 1 68.35 155.18 244.65 o 18 8 1 2649.77 2544.04 778.29 o 20 8 1 63.90 198.92 453.95 o 22 8 1 86.68 643.57 298.80 o -21 9 1 2083.04 3295.60 444.46 o -19 9 1 30.77 -114.52 296.70 o -17 9 1 873.69 566.68 259.50 o -15 9 1 59.44 65.93 391.97 o -13 9 1 2035.68 2125.94 317.78 o -11 9 1 2880.43 2844.03 321.84 o -9 9 1 22233.69 21166.52 642.73 o -7 9 1 19550.28 18715.20 1122.32 o -5 9 1 52925.25 52961.58 1490.42 o -3 9 1 2759.90 2583.66 180.77 o -1 9 1 18124.23 17359.80 335.36 o 1 9 1 1230.36 1147.63 136.46 o 3 9 1 13785.09 12989.51 403.21 o 5 9 1 423.32 327.21 177.29 o 7 9 1 754.93 592.79 218.87 o 9 9 1 7142.09 6973.67 551.32 o 11 9 1 8188.61 7300.43 647.43 o 13 9 1 841.25 1062.65 262.35 o 15 9 1 2751.45 2564.99 591.31 o 17 9 1 215.17 324.07 261.45 o 19 9 1 535.41 919.44 282.25 o 21 9 1 1.08 151.19 236.50 o -20 10 1 74.87 264.04 276.03 o -18 10 1 175.09 96.55 248.34 o -16 10 1 94.29 -222.64 222.64 o -14 10 1 5.62 61.87 225.59 o -12 10 1 9644.24 8040.75 1065.78 o -10 10 1 624.67 845.82 261.61 o -8 10 1 865.79 804.47 422.54 o -6 10 1 1235.55 950.47 237.52 o -4 10 1 49756.69 49207.15 1916.10 o -2 10 1 21095.52 20283.25 564.82 o 0 10 1 1427.35 1605.61 150.73 o 2 10 1 3500.46 4374.23 305.98 o 4 10 1 38.64 157.58 253.99 o 6 10 1 16825.79 16270.93 1339.45 o 8 10 1 3084.76 3108.52 327.04 o 10 10 1 36.68 -190.57 193.88 o 12 10 1 3133.82 3033.45 352.54 o 14 10 1 875.84 1097.73 286.64 o 16 10 1 922.36 1358.07 313.36 o 18 10 1 289.94 287.01 260.12 o 20 10 1 457.27 388.54 676.53 o -19 11 1 806.81 1151.32 503.37 o -17 11 1 220.77 -414.17 414.17 o -15 11 1 855.88 140.29 465.26 o -13 11 1 220.91 -164.58 384.85 o -11 11 1 764.37 787.92 256.92 o -9 11 1 96.14 -24.86 186.93 o -7 11 1 284.43 877.78 350.10 o -5 11 1 837.91 710.86 227.35 o -3 11 1 392.77 299.13 190.80 o -1 11 1 11359.63 10859.57 308.59 o 1 11 1 342.90 314.72 219.07 o 3 11 1 1856.02 1714.97 259.85 o 5 11 1 2038.19 2167.76 287.25 o 7 11 1 2424.16 2338.07 312.78 o 9 11 1 7399.31 7760.03 462.85 o 11 11 1 274.50 145.57 217.92 o 13 11 1 104.72 -95.34 262.78 o 15 11 1 7394.24 6823.22 502.58 o 17 11 1 6.64 -129.96 230.77 o 19 11 1 320.52 193.53 277.86 o -18 12 1 3626.77 3320.35 436.12 o -16 12 1 23.43 -221.25 242.68 o -14 12 1 464.83 612.76 250.30 o -12 12 1 287.86 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