# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_tt2228 _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 593.00 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.7707 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 21.7982 _cell_length_b 11.3347 _cell_length_c 21.4881 _cell_angle_alpha 90.000 _cell_angle_beta 118.189 _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 4 0 0 2202.58 2492.27 158.01 o 6 0 0 15224.06 13008.77 227.92 o 8 0 0 5016.81 3195.06 85.68 o 10 0 0 17764.68 15797.96 316.02 o 12 0 0 16922.04 15808.37 321.07 o 14 0 0 88342.80 87107.13 1502.89 o 16 0 0 10956.11 11008.10 305.49 o 18 0 0 7299.19 7394.92 263.35 o 20 0 0 131.33 126.41 84.27 o 22 0 0 1424.54 1285.16 168.55 o 24 0 0 5701.67 7026.23 674.18 o 3 1 0 8698.50 9546.85 149.08 o 5 1 0 480.39 637.36 23.10 o 7 1 0 357.44 200.15 26.05 o 9 1 0 4695.19 4221.01 89.71 o 11 1 0 505.99 429.54 34.22 o 13 1 0 66.72 30.88 39.90 o 15 1 0 1476.27 1294.79 99.53 o 17 1 0 421.28 388.83 52.59 o 19 1 0 170.84 157.20 47.99 o 21 1 0 283.12 277.44 62.21 o 23 1 0 214.50 43.93 321.29 o 2 2 0 96730.88 86698.61 3407.95 o 4 2 0 69579.84 64796.27 821.74 o 6 2 0 380.38 209.02 20.26 o 8 2 0 15078.23 17069.75 231.31 o 10 2 0 43776.07 43592.14 577.85 o 12 2 0 30624.91 29931.94 795.38 o 14 2 0 57537.23 61549.24 787.43 o 16 2 0 2693.85 2748.53 80.73 o 18 2 0 6846.83 6503.81 164.51 o 20 2 0 0.43 24.23 29.05 o 22 2 0 815.98 855.53 168.62 o 24 2 0 2985.75 2994.34 379.23 o 1 3 0 10645.08 9752.55 185.50 o 3 3 0 2337.12 2289.48 71.46 o 5 3 0 54854.34 50728.09 651.94 o 7 3 0 15736.22 16083.87 397.32 o 9 3 0 15072.18 15138.52 213.61 o 11 3 0 11062.33 10664.65 180.94 o 13 3 0 6209.38 6817.80 193.75 o 15 3 0 333.57 418.71 83.79 o 17 3 0 224.34 249.18 83.56 o 19 3 0 2549.88 2206.25 130.55 o 21 3 0 290.04 367.73 210.68 o 23 3 0 921.85 1091.31 167.58 o 0 4 0 53249.28 53302.40 1306.22 o 2 4 0 48358.18 44118.11 581.49 o 4 4 0 22258.42 21476.78 331.72 o 6 4 0 2683.26 2545.03 75.35 o 8 4 0 10.97 -28.09 29.90 o 10 4 0 13230.68 13285.85 196.92 o 12 4 0 20984.85 21750.06 301.10 o 14 4 0 18893.89 19256.07 356.28 o 16 4 0 4894.82 4881.79 143.15 o 18 4 0 2689.00 2609.14 133.24 o 20 4 0 588.66 554.36 116.19 o 22 4 0 9.09 -164.66 221.22 o 1 5 0 17858.29 20400.28 292.47 o 3 5 0 1290.14 1568.87 97.11 o 5 5 0 13286.76 12368.53 198.85 o 7 5 0 1152.88 1399.57 79.06 o 9 5 0 16641.08 15512.41 222.93 o 11 5 0 6657.90 6577.11 142.98 o 13 5 0 12000.63 12468.57 217.49 o 15 5 0 4329.27 4664.00 299.53 o 17 5 0 1802.14 1728.96 113.05 o 19 5 0 3682.61 3747.43 181.60 o 21 5 0 12.34 18.30 168.55 o 23 5 0 916.91 1164.63 284.42 o 0 6 0 879.73 1057.26 205.41 o 2 6 0 46406.15 44214.17 520.25 o 4 6 0 8106.30 6960.45 202.22 o 6 6 0 11770.23 11311.23 191.22 o 8 6 0 8494.35 8073.58 255.21 o 10 6 0 3152.75 3264.65 85.38 o 12 6 0 12625.63 12654.82 227.87 o 14 6 0 507.59 622.46 103.66 o 16 6 0 13584.94 13793.54 338.74 o 18 6 0 1044.61 1228.31 102.61 o 20 6 0 1142.30 1014.01 210.68 o 22 6 0 288.78 572.45 271.80 o 1 7 0 3168.48 3448.57 139.97 o 3 7 0 1376.32 1146.05 47.35 o 5 7 0 10284.33 10496.01 175.61 o 7 7 0 6020.36 6157.56 126.25 o 9 7 0 10997.54 11439.17 184.19 o 11 7 0 241.51 329.62 53.92 o 13 7 0 1759.82 1788.82 74.50 o 15 7 0 117.05 71.64 92.75 o 17 7 0 6.03 55.67 104.91 o 19 7 0 2106.29 1597.98 458.23 o 21 7 0 30.85 64.41 226.36 o 0 8 0 215.70 334.45 94.81 o 2 8 0 33071.36 34492.75 469.44 o 4 8 0 601.65 579.97 76.20 o 6 8 0 7773.47 7898.68 156.42 o 8 8 0 10433.58 10563.31 281.97 o 10 8 0 200.24 181.27 31.07 o 12 8 0 8119.21 8958.38 189.81 o 14 8 0 1026.01 842.66 150.51 o 16 8 0 6128.90 6820.61 298.26 o 18 8 0 662.99 504.06 242.85 o 20 8 0 1925.46 1948.09 510.90 o 1 9 0 1.12 7.16 40.02 o 3 9 0 1499.32 1499.94 81.66 o 5 9 0 1583.12 1465.24 78.75 o 7 9 0 7556.75 7377.35 202.22 o 9 9 0 1665.39 1896.36 103.33 o 11 9 0 1721.21 1698.57 126.94 o 13 9 0 105.71 -16.18 92.75 o 15 9 0 1.95 30.49 75.45 o 17 9 0 458.12 851.96 259.18 o 19 9 0 102.49 -116.88 242.28 o 0 10 0 535.91 543.69 142.21 o 2 10 0 10672.15 11313.89 244.33 o 4 10 0 446.76 486.65 79.68 o 6 10 0 5158.99 5011.30 147.52 o 8 10 0 4457.40 4499.12 132.47 o 10 10 0 159.73 98.72 50.39 o 12 10 0 3552.42 3728.49 164.53 o 14 10 0 2.23 4.70 110.62 o 16 10 0 4411.00 4571.83 416.33 o 18 10 0 32.90 -342.36 342.36 o 1 11 0 1306.79 991.72 115.56 o 3 11 0 7793.41 7856.32 214.64 o 5 11 0 528.52 611.53 76.76 o 7 11 0 2399.70 2445.06 115.18 o 9 11 0 23.03 -15.42 66.62 o 11 11 0 5057.03 5005.95 234.38 o 13 11 0 141.77 16.59 363.43 o 15 11 0 709.32 1086.32 290.19 o 0 12 0 256.27 -89.54 289.69 o 2 12 0 2105.23 2426.17 306.58 o 4 12 0 359.43 247.45 130.33 o 6 12 0 155.48 274.98 101.10 o 8 12 0 567.59 491.55 141.71 o 10 12 0 86.23 -86.86 194.88 o 12 12 0 639.74 479.30 162.59 o 14 12 0 199.42 -158.01 495.10 o 1 13 0 36.56 127.93 96.93 o 3 13 0 3321.48 3362.33 190.34 o 5 13 0 9.79 -12.29 175.87 o 7 13 0 3862.80 3217.07 323.76 o 9 13 0 15.86 -75.00 266.95 o 11 13 0 4218.56 5130.09 695.25 o 0 14 0 240.42 -42.14 305.49 o 2 14 0 97.57 -152.81 275.70 o 4 14 0 1088.39 1000.47 294.95 o 6 14 0 348.37 671.03 313.31 o -25 1 1 678.62 151.82 210.04 o -23 1 1 10074.34 10809.45 631.96 o -21 1 1 84.56 94.81 52.59 o -19 1 1 7662.64 8983.59 196.44 o -17 1 1 48.27 -40.22 40.46 o -15 1 1 4554.14 4321.43 103.49 o -13 1 1 29888.74 30813.20 409.05 o -11 1 1 16766.21 16226.59 278.24 o -9 1 1 44923.22 43961.48 535.44 o -7 1 1 6467.06 5367.83 91.23 o -5 1 1 76417.02 73457.09 939.02 o -3 1 1 32294.32 27430.72 547.77 o 3 1 1 2453.43 3042.44 83.63 o 5 1 1 14528.23 15694.44 202.37 o 7 1 1 7812.39 7589.22 110.55 o 9 1 1 89491.85 88513.38 945.39 o 11 1 1 261.41 111.49 31.21 o 13 1 1 435.13 401.69 62.74 o 15 1 1 20383.17 21612.32 350.76 o 17 1 1 4.61 66.92 50.53 o 19 1 1 6629.29 6952.65 294.95 o 21 1 1 852.83 927.20 121.14 o 23 1 1 7493.32 7636.64 536.15 o -24 2 1 897.35 566.65 188.99 o -22 2 1 512.72 229.54 173.81 o -20 2 1 197.45 -32.35 115.87 o -18 2 1 5386.04 5656.02 122.71 o -16 2 1 6.57 -21.07 29.05 o -14 2 1 1210.53 1150.69 100.35 o -12 2 1 637.34 575.21 28.53 o -10 2 1 17446.34 18361.35 264.36 o -8 2 1 19811.75 20869.81 276.21 o -6 2 1 90.86 67.52 14.07 o -4 2 1 5997.20 6058.19 100.11 o -2 2 1 4712.01 4889.15 233.76 o 0 2 1 11935.99 11734.55 355.79 o 2 2 1 9531.25 10066.40 147.85 o 4 2 1 66624.02 64377.45 901.21 o 6 2 1 13861.20 14096.75 193.30 o 8 2 1 1.31 4.86 28.11 o 10 2 1 3983.69 3582.33 149.01 o 12 2 1 2960.77 2686.58 136.47 o 14 2 1 6726.47 6940.35 164.25 o 16 2 1 13.75 -37.78 145.04 o 18 2 1 2067.00 1855.31 111.42 o 20 2 1 459.92 446.63 79.01 o 22 2 1 267.49 158.25 142.21 o 24 2 1 669.38 700.13 294.95 o -23 3 1 5668.41 6183.50 345.57 o -21 3 1 2362.58 2058.75 151.66 o -19 3 1 4781.54 4962.92 263.35 o -17 3 1 1590.29 1537.90 136.94 o -15 3 1 79.95 16.92 56.03 o -13 3 1 24865.86 25500.14 475.87 o -11 3 1 9376.25 9832.84 190.95 o -9 3 1 53690.70 53181.65 606.24 o -7 3 1 178.98 102.06 21.13 o -5 3 1 68552.01 63298.86 816.80 o -3 3 1 43798.32 45077.25 600.41 o -1 3 1 5123.09 5267.54 85.52 o 1 3 1 121178.44 114434.30 1436.33 o 3 3 1 44841.61 43526.54 630.63 o 5 3 1 46994.06 47996.59 633.52 o 7 3 1 8456.27 7817.97 142.25 o 9 3 1 26678.49 25829.86 338.14 o 11 3 1 3073.76 3084.64 75.16 o 13 3 1 238.55 326.64 42.20 o 15 3 1 4805.83 5145.67 133.43 o 17 3 1 2275.66 2072.67 80.54 o 19 3 1 7775.64 8025.35 232.92 o 21 3 1 2562.59 2562.03 184.17 o 23 3 1 3458.15 3427.97 260.80 o -24 4 1 1370.68 2254.29 547.77 o -22 4 1 1253.48 1167.40 143.07 o -20 4 1 13.73 14.16 102.65 o -18 4 1 4637.71 5425.72 175.85 o -16 4 1 1730.56 1426.63 90.59 o -14 4 1 16612.36 15763.78 298.02 o -12 4 1 3572.35 3718.26 117.71 o -10 4 1 32870.29 32472.90 413.20 o -8 4 1 5864.13 5638.29 241.75 o -6 4 1 6885.14 7470.24 126.98 o -4 4 1 25419.73 22474.06 316.88 o -2 4 1 7583.06 7294.88 116.36 o 0 4 1 8358.21 7471.68 261.52 o 2 4 1 22.52 -5.44 27.58 o 4 4 1 35919.32 36255.98 480.93 o 6 4 1 11592.02 11704.64 179.55 o 8 4 1 10224.02 10169.50 168.74 o 10 4 1 33824.68 35897.57 472.59 o 12 4 1 5541.94 5626.92 126.80 o 14 4 1 9084.03 9751.82 172.13 o 16 4 1 19.55 -33.00 71.67 o 18 4 1 2467.80 2653.37 220.69 o 20 4 1 1164.05 1327.38 237.02 o 22 4 1 574.60 623.02 139.20 o -23 5 1 1950.39 1627.16 269.97 o -21 5 1 4238.49 4375.56 219.32 o -19 5 1 1595.73 1320.15 118.38 o -17 5 1 2526.90 2558.43 131.91 o -15 5 1 204.60 109.45 110.99 o -13 5 1 981.97 847.79 72.71 o -11 5 1 22457.09 22280.21 340.85 o -9 5 1 22640.26 22688.44 331.11 o -7 5 1 29592.75 30293.40 391.73 o -5 5 1 9134.48 10017.03 208.05 o -3 5 1 29266.11 29457.17 375.20 o -1 5 1 376.35 708.89 60.19 o 1 5 1 5382.17 6144.03 120.14 o 3 5 1 38821.29 38894.14 516.66 o 5 5 1 33715.20 31975.67 439.25 o 7 5 1 29812.43 29080.10 404.35 o 9 5 1 6716.52 6737.05 134.86 o 11 5 1 7459.18 7620.40 136.26 o 13 5 1 237.22 233.92 56.26 o 15 5 1 798.95 780.43 74.50 o 17 5 1 7226.72 8475.01 228.12 o 19 5 1 3603.48 3762.10 225.60 o 21 5 1 3411.71 3261.11 421.36 o -22 6 1 437.57 318.22 248.78 o -20 6 1 22.64 8.17 225.39 o -18 6 1 4722.05 4854.54 211.57 o -16 6 1 161.28 258.02 67.21 o -14 6 1 5227.81 4847.73 183.54 o -12 6 1 0.72 87.91 47.13 o -10 6 1 11487.55 12658.93 294.97 o -8 6 1 5726.80 5613.11 162.69 o -6 6 1 534.51 502.51 51.24 o -4 6 1 23192.80 22528.91 567.13 o -2 6 1 6512.75 5315.02 152.05 o 0 6 1 32867.56 32576.97 748.07 o 2 6 1 315.58 -7.68 53.22 o 4 6 1 10662.61 10393.21 178.47 o 6 6 1 3693.51 3914.58 96.56 o 8 6 1 120.86 83.35 47.40 o 10 6 1 3178.77 2923.16 110.99 o 12 6 1 1105.55 988.01 46.81 o 14 6 1 11636.37 11599.32 276.66 o 16 6 1 93.92 352.08 135.32 o 18 6 1 1047.01 756.33 235.37 o 20 6 1 354.60 331.72 205.41 o 22 6 1 126.18 97.53 268.62 o -21 7 1 5108.31 4996.20 647.85 o -19 7 1 131.18 171.44 179.45 o -17 7 1 1726.21 1910.69 214.48 o -15 7 1 736.40 696.96 116.05 o -13 7 1 1615.64 1510.73 63.55 o -11 7 1 13065.33 14562.01 250.27 o -9 7 1 6605.47 6779.83 237.19 o -7 7 1 45224.24 45090.56 593.57 o -5 7 1 561.43 633.86 53.46 o -3 7 1 11312.38 10417.54 266.08 o -1 7 1 7441.66 6446.82 132.46 o 1 7 1 4864.94 5091.44 146.97 o 3 7 1 29188.94 31315.20 607.44 o 5 7 1 9180.74 8968.82 192.83 o 7 7 1 34174.48 37219.17 476.11 o 9 7 1 310.69 255.29 56.26 o 11 7 1 6520.20 6183.16 308.65 o 13 7 1 1503.53 1561.71 78.82 o 15 7 1 3.34 -121.85 121.85 o 17 7 1 7161.52 7018.09 319.68 o 19 7 1 936.27 738.92 193.44 o 21 7 1 4113.57 4047.99 405.56 o -20 8 1 53.43 -19.93 410.83 o -18 8 1 1316.14 823.60 268.62 o -16 8 1 1319.65 1266.92 226.61 o -14 8 1 2509.33 2459.42 120.73 o -12 8 1 681.98 724.43 54.74 o -10 8 1 403.59 429.78 51.47 o -8 8 1 124.79 174.87 47.78 o -6 8 1 363.77 212.10 62.34 o -4 8 1 1754.56 1844.48 99.12 o -2 8 1 2824.06 2620.98 86.41 o 0 8 1 14100.08 13508.28 309.05 o 2 8 1 4611.87 4798.66 137.89 o 4 8 1 819.46 816.69 72.98 o 6 8 1 1474.78 1499.15 92.75 o 8 8 1 149.87 231.38 40.56 o 10 8 1 1246.40 1068.23 95.64 o 12 8 1 527.23 470.54 67.08 o 14 8 1 3753.82 3798.38 128.98 o 16 8 1 1057.40 1033.30 187.84 o 18 8 1 283.02 241.91 183.65 o 20 8 1 21.61 -341.40 832.19 o -19 9 1 206.02 -5.52 233.84 o -17 9 1 598.42 526.35 218.89 o -15 9 1 798.31 746.71 64.72 o -13 9 1 780.04 758.66 117.08 o -11 9 1 5871.50 6533.78 165.73 o -9 9 1 73.11 57.22 47.68 o -7 9 1 31641.06 35066.15 502.85 o -5 9 1 60.43 71.57 59.02 o -3 9 1 4921.03 5084.16 125.06 o -1 9 1 3418.33 3791.04 128.89 o 1 9 1 7673.51 7675.79 179.46 o 3 9 1 22466.77 23751.77 415.98 o 5 9 1 2839.37 2590.55 141.40 o 7 9 1 16658.69 17006.68 318.57 o 9 9 1 1.37 39.57 101.09 o 11 9 1 1303.60 1185.36 150.53 o 13 9 1 430.71 455.12 82.33 o 15 9 1 257.71 42.69 126.76 o 17 9 1 3867.54 3774.90 304.45 o 19 9 1 253.79 654.62 431.90 o -18 10 1 10.89 348.28 291.03 o -16 10 1 2325.28 1982.06 317.57 o -14 10 1 731.32 1088.80 139.28 o -12 10 1 2338.93 2484.24 107.47 o -10 10 1 3.24 76.36 92.75 o -8 10 1 635.55 724.10 82.83 o -6 10 1 3848.12 4102.61 240.23 o -4 10 1 387.05 203.17 82.98 o -2 10 1 8665.18 9374.23 229.59 o 0 10 1 1165.94 1183.39 86.19 o 2 10 1 7359.76 7582.69 187.58 o 4 10 1 255.72 89.77 63.97 o 6 10 1 545.94 523.28 101.87 o 8 10 1 764.90 665.51 188.54 o 10 10 1 327.68 341.76 112.51 o 12 10 1 5761.48 5638.22 216.24 o 14 10 1 474.47 525.80 210.83 o 16 10 1 1929.61 1413.94 255.20 o -17 11 1 407.32 505.64 421.36 o -15 11 1 624.23 1145.80 297.91 o -13 11 1 312.94 119.00 133.62 o -11 11 1 1414.27 1368.67 99.03 o -9 11 1 678.23 595.11 99.97 o -7 11 1 6016.74 5784.64 199.38 o -5 11 1 510.92 718.83 85.55 o -3 11 1 1074.62 1115.19 90.55 o -1 11 1 1432.51 1358.85 85.01 o 1 11 1 831.80 706.52 117.08 o 3 11 1 3107.74 3230.50 130.76 o 5 11 1 1902.59 1748.62 92.75 o 7 11 1 5425.53 6041.46 227.63 o 9 11 1 49.27 -59.47 101.22 o 11 11 1 1444.48 1417.07 192.48 o 13 11 1 396.16 297.53 247.55 o 15 11 1 97.27 -126.41 463.50 o -14 12 1 77.59 -221.22 495.10 o -12 12 1 4241.61 5271.64 383.64 o -10 12 1 576.65 505.64 188.70 o -8 12 1 409.71 479.07 140.23 o -6 12 1 1451.50 1598.82 150.90 o -4 12 1 1.47 -39.53 93.77 o -2 12 1 11179.53 11571.12 389.08 o 0 12 1 17.87 20.91 114.03 o 2 12 1 2909.39 2592.09 190.06 o 4 12 1 36.35 145.02 73.45 o 6 12 1 1507.93 1823.86 151.77 o 8 12 1 3206.28 2897.92 285.78 o 10 12 1 127.72 -47.53 132.81 o 12 12 1 6344.31 5793.74 642.58 o -11 13 1 55.51 126.41 463.50 o -9 13 1 895.36 776.32 256.25 o -7 13 1 587.95 815.09 199.57 o -5 13 1 444.36 564.57 159.23 o -3 13 1 24.07 -121.45 121.45 o -1 13 1 12.99 76.25 263.35 o 1 13 1 28.25 122.98 252.82 o 3 13 1 157.47 257.37 151.54 o 5 13 1 1598.98 1591.88 178.53 o 7 13 1 342.16 280.49 161.80 o 9 13 1 258.54 230.85 231.75 o 11 13 1 9.62 52.67 568.84 o -8 14 1 809.86 252.82 358.16 o -6 14 1 864.48 517.93 266.91 o -4 14 1 115.17 -56.55 316.02 o -2 14 1 2831.62 3109.17 323.95 o 0 14 1 170.86 -42.14 176.97 o 2 14 1 2190.60 2174.10 326.56 o 4 14 1 579.61 859.16 273.34 o 6 14 1 795.73 857.77 287.09 o -24 0 2 644.88 1053.41 294.95 o -22 0 2 3920.81 3960.81 189.61 o -20 0 2 152.21 221.22 73.74 o -18 0 2 26130.09 28368.25 674.18 o -16 0 2 10035.84 10038.97 273.89 o -14 0 2 59689.94 62098.35 1243.02 o -12 0 2 5.19 115.87 52.67 o -10 0 2 1745.68 1588.90 62.99 o -8 0 2 23103.34 26748.04 490.09 o -6 0 2 55117.17 56476.58 1127.21 o 2 0 2 74418.17 77904.74 1502.44 o 4 0 2 1199.45 765.46 115.87 o 6 0 2 371.23 161.32 36.58 o 8 0 2 5962.80 3992.41 105.34 o 10 0 2 110379.02 117888.73 2970.61 o 12 0 2 21575.16 21872.98 384.36 o 14 0 2 41795.38 41581.50 742.48 o 16 0 2 114.99 116.83 79.01 o 18 0 2 8994.29 10038.97 463.50 o 20 0 2 3108.64 3560.52 200.15 o 22 0 2 238.97 147.48 231.75 o -25 1 2 48.05 -197.75 197.75 o -23 1 2 510.69 449.55 120.41 o -21 1 2 346.50 179.08 47.11 o -19 1 2 15.78 43.09 68.47 o -17 1 2 362.26 231.75 35.06 o -15 1 2 931.04 877.29 115.87 o -13 1 2 155.68 263.29 57.12 o -11 1 2 1218.50 1045.24 67.60 o -9 1 2 3326.74 3546.86 64.53 o -7 1 2 359.12 227.80 18.59 o -5 1 2 2005.56 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