# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 634.54 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.8347 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 18.1519 _cell_length_b 10.2098 _cell_length_c 21.7385 _cell_angle_alpha 90.000 _cell_angle_beta 97.864 _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 6422.87 6049.52 135.14 o 4 0 0 271788.44 268285.59 3815.73 o 6 0 0 9304.47 9348.54 258.36 o 8 0 0 142700.56 146508.17 2090.70 o 10 0 0 35592.39 36396.51 735.32 o 12 0 0 24482.90 23752.92 596.21 o 14 0 0 14008.91 14674.66 484.92 o 16 0 0 16357.18 15886.32 402.85 o 18 0 0 29060.04 28610.06 743.27 o 20 0 0 1832.91 1760.54 188.45 o 1 1 0 23249.54 21777.38 511.14 o 3 1 0 59142.63 57832.12 486.49 o 5 1 0 70966.98 70077.94 603.46 o 7 1 0 16974.44 17349.73 228.24 o 9 1 0 27710.71 27704.89 420.00 o 11 1 0 5383.25 5899.46 177.29 o 13 1 0 9213.92 9453.95 221.49 o 15 1 0 6.34 136.51 59.63 o 17 1 0 3173.84 3447.26 267.66 o 19 1 0 1855.87 1882.42 134.66 o 21 1 0 22.95 153.25 71.54 o 0 2 0 730.92 631.98 71.54 o 2 2 0 22278.95 22893.63 197.75 o 4 2 0 335.65 367.56 40.70 o 6 2 0 31936.01 33246.12 360.28 o 8 2 0 77.45 140.10 33.23 o 10 2 0 3082.96 3171.52 111.30 o 12 2 0 1786.98 1882.34 117.20 o 14 2 0 6525.53 6684.98 196.69 o 16 2 0 121.23 212.62 71.19 o 18 2 0 119.42 44.32 65.42 o 20 2 0 1162.84 984.04 108.92 o 1 3 0 1401.52 1214.67 63.11 o 3 3 0 6839.01 6670.40 98.86 o 5 3 0 28738.21 27630.76 286.71 o 7 3 0 848.19 1001.80 54.46 o 9 3 0 22413.31 22029.78 224.85 o 11 3 0 7612.96 7338.62 159.91 o 13 3 0 7034.05 7074.05 197.00 o 15 3 0 21652.16 21479.21 374.36 o 17 3 0 5564.94 5469.67 198.58 o 19 3 0 15654.10 15277.90 345.76 o 0 4 0 150706.41 150908.19 2158.27 o 2 4 0 98.55 160.69 26.26 o 4 4 0 88138.90 88488.46 670.59 o 6 4 0 17623.80 17659.62 209.92 o 8 4 0 25525.37 24136.58 268.21 o 10 4 0 22237.88 22131.10 295.46 o 12 4 0 16616.84 16101.22 288.00 o 14 4 0 14011.69 13808.21 248.48 o 16 4 0 731.99 621.10 90.95 o 18 4 0 7079.36 7597.04 239.33 o 20 4 0 1408.23 1368.55 138.44 o 1 5 0 12038.85 12213.68 255.57 o 3 5 0 19998.51 21868.40 239.20 o 5 5 0 2918.17 3093.88 99.25 o 7 5 0 4538.11 4284.64 106.46 o 9 5 0 8722.99 8846.93 268.49 o 11 5 0 402.86 418.91 72.71 o 13 5 0 3113.07 3120.46 128.42 o 15 5 0 1699.58 1749.85 112.96 o 17 5 0 271.42 241.87 81.65 o 19 5 0 253.68 452.47 93.19 o 0 6 0 49590.45 50459.07 957.91 o 2 6 0 2765.02 2771.35 136.29 o 4 6 0 16603.26 17204.53 220.08 o 6 6 0 24051.84 24308.88 282.18 o 8 6 0 8594.32 8366.94 159.49 o 10 6 0 18550.37 17287.90 305.34 o 12 6 0 3958.70 4064.81 159.67 o 14 6 0 8800.97 8883.21 208.43 o 16 6 0 331.41 400.60 88.08 o 18 6 0 12047.02 11893.30 530.63 o 1 7 0 16268.00 14814.09 332.61 o 3 7 0 3459.52 3466.30 163.97 o 5 7 0 17972.71 18324.34 243.42 o 7 7 0 3123.62 3207.16 139.98 o 9 7 0 8801.87 9277.78 223.31 o 11 7 0 5558.08 5454.44 355.74 o 13 7 0 13906.54 13702.26 502.80 o 15 7 0 12641.98 12825.20 319.92 o 17 7 0 8746.55 9375.43 348.01 o 0 8 0 650.13 488.89 139.12 o 2 8 0 678.65 748.34 110.78 o 4 8 0 424.84 435.51 88.50 o 6 8 0 6506.15 6042.54 219.93 o 8 8 0 202.48 283.03 87.87 o 10 8 0 5050.57 4976.47 244.47 o 12 8 0 444.41 550.02 122.23 o 14 8 0 3524.52 3508.64 257.06 o 16 8 0 95.10 290.36 91.60 o 1 9 0 30.43 -59.21 59.21 o 3 9 0 25.47 -12.59 103.34 o 5 9 0 164.15 224.38 84.97 o 7 9 0 2229.51 2167.40 261.66 o 9 9 0 860.60 1133.72 151.46 o 11 9 0 711.97 521.91 122.80 o 13 9 0 39.00 13.75 87.70 o 0 10 0 45393.17 47855.63 1120.87 o 2 10 0 493.30 505.11 106.69 o 4 10 0 21542.21 22890.74 508.44 o 6 10 0 5438.12 5713.93 321.95 o 8 10 0 12596.38 13096.70 588.26 o 10 10 0 9105.87 9494.74 735.32 o 12 10 0 1279.97 1531.17 270.28 o 1 11 0 7299.62 7690.58 306.20 o 3 11 0 958.11 1065.09 151.46 o 5 11 0 6606.23 7324.96 298.52 o 7 11 0 222.17 385.55 166.94 o 9 11 0 13163.78 13370.96 628.01 o 0 12 0 3171.31 3446.08 361.70 o 2 12 0 155.84 85.46 95.56 o 4 12 0 253.20 544.54 186.81 o -21 1 1 6304.77 6194.07 204.69 o -19 1 1 272.51 347.82 73.97 o -17 1 1 7474.63 7347.90 212.84 o -15 1 1 867.15 1027.41 101.43 o -13 1 1 3599.43 3632.08 138.28 o -11 1 1 24968.12 24157.20 341.55 o -9 1 1 2321.82 2864.82 165.60 o -7 1 1 55692.87 57928.91 547.14 o -5 1 1 51066.43 52130.84 408.04 o -3 1 1 103653.97 104478.09 827.56 o -1 1 1 1866.29 2054.28 36.15 o 1 1 1 102826.00 102022.66 811.35 o 3 1 1 12129.61 11973.22 125.73 o 5 1 1 7842.47 7298.18 172.52 o 7 1 1 73161.23 75804.43 814.73 o 9 1 1 12766.44 12952.34 237.66 o 11 1 1 41065.67 42297.59 609.87 o 13 1 1 211.24 299.58 149.05 o 15 1 1 43575.98 44248.73 581.18 o 17 1 1 81.70 190.77 64.56 o 19 1 1 6422.84 6478.12 322.42 o 21 1 1 3353.33 3236.71 180.53 o -20 2 1 888.64 856.88 99.51 o -18 2 1 8767.86 8686.27 222.06 o -16 2 1 29021.83 27773.86 436.67 o -14 2 1 1772.20 1752.55 119.64 o -12 2 1 25953.29 24998.16 710.80 o -10 2 1 3198.98 3480.39 119.94 o -8 2 1 54835.72 55429.27 478.50 o -6 2 1 51128.79 51444.03 499.46 o -4 2 1 91074.62 91536.06 656.84 o -2 2 1 150220.41 151312.41 1025.86 o 0 2 1 52954.24 55031.95 402.16 o 2 2 1 57859.63 57697.20 474.45 o 4 2 1 25376.98 25552.34 225.20 o 6 2 1 87425.58 84943.24 647.85 o 8 2 1 7297.79 7058.30 132.95 o 10 2 1 74877.95 73903.63 631.05 o 12 2 1 718.37 791.57 85.96 o 14 2 1 38221.59 38072.71 515.79 o 16 2 1 4173.27 3867.47 345.68 o 18 2 1 22626.19 21527.18 408.98 o 20 2 1 4355.87 4332.96 191.90 o -19 3 1 1369.54 1429.39 119.01 o -17 3 1 125.85 163.12 65.44 o -15 3 1 40.92 171.81 70.99 o -13 3 1 281.80 334.40 60.81 o -11 3 1 1777.58 2008.06 111.21 o -9 3 1 2192.78 2280.31 74.02 o -7 3 1 31882.21 34386.51 327.18 o -5 3 1 6414.40 7041.16 113.45 o -3 3 1 47437.39 48630.56 393.18 o -1 3 1 10902.94 10411.89 145.60 o 1 3 1 49417.98 51758.76 394.83 o 3 3 1 24261.24 24604.75 224.95 o 5 3 1 23503.08 24060.84 292.01 o 7 3 1 20744.06 21729.91 229.67 o 9 3 1 21438.96 21629.54 285.69 o 11 3 1 14409.42 14361.40 301.21 o 13 3 1 4044.57 4049.72 135.08 o 15 3 1 3332.65 3293.64 172.59 o 17 3 1 430.41 618.74 91.63 o 19 3 1 1820.44 1935.09 154.10 o -20 4 1 1918.71 2140.74 230.85 o -18 4 1 3500.22 3252.42 185.76 o -16 4 1 10780.21 10979.87 278.78 o -14 4 1 13204.29 12626.14 272.39 o -12 4 1 28596.17 28557.13 402.12 o -10 4 1 81.48 55.42 35.46 o -8 4 1 40138.42 41282.05 394.57 o -6 4 1 803.03 651.78 61.39 o -4 4 1 54542.95 53914.19 451.36 o -2 4 1 5309.69 5466.63 112.85 o 0 4 1 8273.13 7788.15 181.26 o 2 4 1 76.75 139.02 23.78 o 4 4 1 13947.98 13413.98 162.57 o 6 4 1 10778.63 10857.87 153.34 o 8 4 1 1968.83 2079.92 73.48 o 10 4 1 4780.86 4864.26 122.77 o 12 4 1 563.97 718.93 93.37 o 14 4 1 37.98 53.01 71.71 o 16 4 1 5328.53 5086.50 325.75 o 18 4 1 258.78 381.91 86.76 o 20 4 1 6774.13 6538.96 239.33 o -19 5 1 1466.80 1542.47 175.64 o -17 5 1 6228.74 6470.88 218.29 o -15 5 1 8619.61 8514.17 343.75 o -13 5 1 12873.92 12781.78 241.84 o -11 5 1 25428.62 25391.43 310.69 o -9 5 1 12083.62 11897.27 191.36 o -7 5 1 41881.07 41149.92 400.83 o -5 5 1 6814.85 7252.18 132.69 o -3 5 1 35403.18 33875.72 330.90 o -1 5 1 2386.76 2047.38 84.22 o 1 5 1 60650.15 61803.07 614.07 o 3 5 1 9538.42 8663.30 142.85 o 5 5 1 6718.71 6690.63 146.63 o 7 5 1 26117.12 25340.17 279.79 o 9 5 1 2384.58 2358.68 87.60 o 11 5 1 24189.10 23842.64 369.27 o 13 5 1 1372.07 1469.45 98.88 o 15 5 1 36899.86 36664.75 574.85 o 17 5 1 3046.33 2944.50 175.77 o 19 5 1 25527.06 25289.31 1214.28 o -18 6 1 5141.64 4133.71 385.55 o -16 6 1 15173.25 14918.08 409.67 o -14 6 1 3923.28 3841.92 239.81 o -12 6 1 35606.78 35145.85 984.02 o -10 6 1 288.27 396.09 54.78 o -8 6 1 22129.38 21299.88 274.40 o -6 6 1 12088.77 12822.83 196.22 o -4 6 1 27868.04 29210.94 316.58 o -2 6 1 23887.41 25736.52 356.89 o 0 6 1 16241.71 17275.59 480.94 o 2 6 1 3238.04 2949.23 148.02 o 4 6 1 13147.40 14154.72 188.17 o 6 6 1 28328.28 29438.71 314.48 o 8 6 1 114.65 94.22 37.91 o 10 6 1 15160.74 14989.85 280.77 o 12 6 1 2393.60 2477.00 143.07 o 14 6 1 7806.74 7950.04 237.41 o 16 6 1 12165.47 11682.06 374.66 o 18 6 1 280.34 357.32 109.50 o -17 7 1 969.09 747.25 202.71 o -15 7 1 1.12 -58.69 58.69 o -13 7 1 213.59 270.91 96.93 o -11 7 1 89.95 -20.77 68.47 o -9 7 1 104.67 232.84 60.81 o -7 7 1 344.30 265.82 48.44 o -5 7 1 1799.72 2001.19 117.04 o -3 7 1 3053.61 3220.30 127.60 o -1 7 1 7994.25 8402.38 247.28 o 1 7 1 12.33 38.68 57.16 o 3 7 1 182.13 132.18 56.22 o 5 7 1 214.93 116.93 53.21 o 7 7 1 2960.50 3246.40 142.12 o 9 7 1 3177.33 3294.93 214.99 o 11 7 1 126.90 164.92 82.88 o 13 7 1 2497.12 2423.81 203.75 o 15 7 1 3811.19 3478.23 198.85 o 17 7 1 4921.72 5155.49 226.45 o -16 8 1 12936.16 13256.35 435.53 o -14 8 1 4888.19 4382.38 276.83 o -12 8 1 16618.13 17324.05 467.95 o -10 8 1 34.18 28.97 82.88 o -8 8 1 18781.26 19454.09 572.84 o -6 8 1 1401.64 1284.47 113.21 o -4 8 1 12569.53 13411.01 341.20 o -2 8 1 2355.59 2542.01 174.19 o 0 8 1 10296.16 9918.99 319.97 o 2 8 1 3152.98 3183.72 181.39 o 4 8 1 173.70 253.24 80.06 o 6 8 1 2697.81 2898.19 147.15 o 8 8 1 648.93 542.63 110.78 o 10 8 1 16754.27 16356.20 463.06 o 12 8 1 2856.47 2979.07 383.56 o 14 8 1 3724.01 3922.01 275.05 o 16 8 1 2138.61 2272.95 239.03 o -13 9 1 7077.45 6153.36 395.48 o -11 9 1 3182.99 3543.79 253.78 o -9 9 1 10617.03 10232.54 411.38 o -7 9 1 6558.03 6967.41 257.73 o -5 9 1 1169.78 937.01 123.28 o -3 9 1 21538.43 20937.03 458.75 o -1 9 1 2616.11 2522.15 186.89 o 1 9 1 11906.50 12688.60 349.70 o 3 9 1 9161.72 9216.72 532.61 o 5 9 1 8115.64 7602.88 265.41 o 7 9 1 13462.90 13003.51 294.82 o 9 9 1 102.64 151.41 89.41 o 11 9 1 5465.55 6027.26 288.07 o 13 9 1 137.79 248.99 102.33 o -12 10 1 3092.00 2903.95 471.00 o -10 10 1 0.63 54.24 95.43 o -8 10 1 1531.57 1725.03 270.28 o -6 10 1 195.59 301.75 121.23 o -4 10 1 413.33 259.99 95.43 o -2 10 1 1056.12 990.20 140.44 o 0 10 1 1045.94 1069.59 141.91 o 2 10 1 15.05 -47.70 73.07 o 4 10 1 2853.49 2187.58 187.30 o 6 10 1 286.28 286.01 99.03 o 8 10 1 817.51 987.83 155.06 o 10 10 1 847.14 853.32 146.57 o 12 10 1 3865.79 3850.27 441.19 o -9 11 1 154.68 135.14 139.12 o -7 11 1 10130.73 10063.99 524.66 o -5 11 1 801.18 902.26 190.79 o -3 11 1 5694.20 5579.81 263.48 o -1 11 1 687.27 817.55 226.56 o 1 11 1 7343.91 7784.36 518.70 o 3 11 1 2380.55 2817.80 219.17 o 5 11 1 4311.46 4283.98 244.27 o 7 11 1 4914.71 5652.05 413.37 o 9 11 1 1991.04 2237.77 317.98 o -4 12 1 6125.18 6124.12 292.14 o -2 12 1 4825.10 4750.79 286.18 o 0 12 1 4123.22 4590.59 794.94 o 2 12 1 7486.64 8464.93 334.80 o -20 0 2 20514.98 19176.54 552.49 o -18 0 2 1199.09 1424.84 216.62 o -16 0 2 9595.15 9726.50 307.14 o -14 0 2 349.50 278.23 143.09 o -12 0 2 26759.53 26392.18 536.59 o -10 0 2 1814.23 1872.32 180.85 o -8 0 2 9799.43 10144.67 220.47 o -6 0 2 94784.22 95348.51 1085.10 o -4 0 2 35006.84 35597.48 405.18 o -2 0 2 203742.62 196047.42 1511.55 o 2 0 2 6801.94 6432.78 98.28 o 4 0 2 161417.02 163488.17 2150.32 o 6 0 2 33917.39 32183.52 394.11 o 8 0 2 53589.61 53471.90 949.96 o 10 0 2 505.17 361.70 95.39 o 12 0 2 31106.43 31467.86 739.30 o 14 0 2 117.21 99.37 99.37 o 16 0 2 29624.59 28765.05 786.99 o 18 0 2 212.72 345.80 135.14 o 20 0 2 5077.83 5475.29 508.76 o -21 1 2 3302.76 3472.00 236.57 o -19 1 2 1987.50 2088.69 135.06 o -17 1 2 2944.73 2994.01 149.42 o -15 1 2 9951.30 10264.81 217.12 o -13 1 2 519.80 695.65 69.98 o -11 1 2 10094.29 9992.82 202.32 o -9 1 2 18387.19 20295.13 278.09 o -7 1 2 53637.98 53821.95 510.11 o -5 1 2 17866.55 17516.24 204.14 o -3 1 2 36923.49 36781.76 405.77 o -1 1 2 6394.96 6642.84 70.01 o 1 1 2 31713.39 31144.58 341.47 o 3 1 2 1055.96 867.60 56.00 o 5 1 2 1394.21 1664.04 64.89 o 7 1 2 73949.76 76173.00 689.86 o 9 1 2 11992.87 12283.59 249.60 o 11 1 2 47221.01 48140.59 680.08 o 13 1 2 8977.90 9012.51 514.73 o 15 1 2 26530.98 25723.87 1198.38 o 17 1 2 7542.54 6973.03 224.18 o 19 1 2 3154.05 2848.16 202.89 o 21 1 2 353.33 429.58 113.59 o -20 2 2 57.94 89.10 76.43 o -18 2 2 151.23 200.41 66.34 o -16 2 2 495.51 673.40 77.61 o -14 2 2 1129.66 1178.22 100.18 o -12 2 2 1194.00 1357.72 98.82 o -10 2 2 758.85 887.84 73.84 o -8 2 2 1253.82 1269.04 76.51 o -6 2 2 16151.29 16178.25 223.33 o -4 2 2 2696.28 2826.72 114.37 o -2 2 2 504.18 369.08 50.90 o 0 2 2 22058.90 22757.43 168.98 o 2 2 2 648.64 621.07 42.75 o 4 2 2 9586.52 9321.38 122.79 o 6 2 2 1688.62 1870.81 93.87 o 8 2 2 3093.78 3295.38 98.10 o 10 2 2 2496.31 2578.59 108.78 o 12 2 2 588.17 629.60 74.10 o 14 2 2 211.81 176.53 79.08 o 16 2 2 62.61 117.45 61.90 o 18 2 2 1.20 136.30 71.72 o 20 2 2 66.89 39.20 69.14 o -21 3 2 4535.63 4488.83 246.55 o -19 3 2 19513.45 19554.61 345.47 o -17 3 2 1.65 7.36 52.61 o -15 3 2 49042.58 49101.01 817.24 o -13 3 2 6387.00 6278.36 229.13 o -11 3 2 54953.90 56158.20 855.96 o -9 3 2 61917.27 63831.10 486.02 o -7 3 2 39545.20 38170.10 357.45 o -5 3 2 20507.90 19821.12 338.48 o -3 3 2 13505.28 12651.34 154.82 o -1 3 2 172350.38 173424.59 1368.69 o 1 3 2 47023.71 49078.39 460.01 o 3 3 2 153908.02 152749.89 1046.30 o 5 3 2 716.14 783.40 60.81 o 7 3 2 99812.25 101633.02 755.29 o 9 3 2 11502.43 11810.93 141.61 o 11 3 2 47776.27 47996.60 482.83 o 13 3 2 32490.16 32600.72 393.38 o 15 3 2 6696.20 6210.30 201.71 o 17 3 2 21648.75 21868.37 743.05 o 19 3 2 3026.40 3002.14 191.77 o -20 4 2 4850.67 5210.95 233.67 o -18 4 2 587.00 604.52 88.92 o -16 4 2 8347.97 8335.85 230.20 o -14 4 2 3754.39 3700.47 150.32 o -12 4 2 1350.52 1318.07 81.15 o -10 4 2 13595.95 13742.06 206.77 o -8 4 2 1614.14 1727.44 79.44 o -6 4 2 38862.86 41039.24 383.68 o -4 4 2 1265.87 1365.36 64.25 o -2 4 2 36087.39 35963.41 375.74 o 0 4 2 2846.89 2471.91 69.85 o 2 4 2 47028.27 47487.54 382.88 o 4 4 2 64820.34 65660.86 650.58 o 6 4 2 6501.51 6116.89 112.50 o 8 4 2 36621.43 37045.99 351.14 o 10 4 2 22.28 12.63 42.45 o 12 4 2 16162.83 15896.90 256.66 o 14 4 2 2421.63 2547.85 129.62 o 16 4 2 18159.20 18772.80 368.12 o 18 4 2 171.62 161.62 72.45 o 20 4 2 4623.88 4849.27 233.14 o -19 5 2 137.59 87.52 108.66 o -17 5 2 2087.65 2406.66 277.77 o -15 5 2 166.09 155.51 61.50 o -13 5 2 311.43 409.07 62.90 o -11 5 2 2803.83 2645.59 167.07 o -9 5 2 178.32 274.50 47.06 o -7 5 2 1884.02 2097.31 85.58 o -5 5 2 10301.83 11092.71 170.69 o -3 5 2 1173.00 1589.93 77.15 o -1 5 2 1070.68 1236.51 73.62 o 1 5 2 3602.63 3761.11 116.90 o 3 5 2 4441.75 4111.64 112.45 o 5 5 2 4213.42 4379.77 92.78 o 7 5 2 7092.92 7926.06 136.93 o 9 5 2 3452.58 3458.38 95.16 o 11 5 2 621.07 635.26 78.86 o 13 5 2 104.53 100.70 49.88 o 15 5 2 2998.19 3159.52 164.19 o 17 5 2 151.02 114.36 67.89 o 19 5 2 306.33 211.90 103.54 o -18 6 2 1672.28 2027.11 294.13 o -16 6 2 4352.69 4265.63 184.95 o -14 6 2 637.28 595.72 76.61 o -12 6 2 2862.94 2578.79 255.57 o -10 6 2 3009.07 3218.42 120.48 o -8 6 2 9049.00 9012.55 172.48 o -6 6 2 27188.98 27791.71 318.84 o -4 6 2 949.79 829.37 68.13 o -2 6 2 17175.35 17318.30 257.32 o 0 6 2 215.13 209.94 61.07 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