# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sh2976a in R3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 678.90 _exptl_crystal_F_000 1962.00 _reflns_d_resolution_high 0.6701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 13.9131 _cell_length_b 13.9131 _cell_length_c 24.6789 _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 0 0 -36 896.43 726.30 196.88 o 1 1 -36 1686.28 1656.11 157.16 o -1 2 -36 1146.25 1171.45 132.00 o 2 2 -36 3074.24 3218.05 218.86 o -3 3 -36 2934.87 3201.10 221.87 o 0 3 -36 1593.25 1558.73 153.67 o -2 4 -36 3316.92 3081.77 208.99 o -1 1 -35 1849.20 1853.00 161.52 o -3 2 -35 4126.37 4221.56 256.77 o 0 2 -35 894.36 1050.60 127.12 o -5 3 -35 3614.51 4045.70 296.62 o -2 3 -35 4245.74 5017.57 296.70 o 1 3 -35 4505.52 4420.84 400.16 o -4 4 -35 2440.82 2135.44 196.04 o -1 4 -35 6072.35 5829.76 390.43 o 2 4 -35 3103.25 2832.65 201.24 o -3 5 -35 2423.77 2363.08 210.15 o 0 5 -35 890.23 948.32 124.87 o -2 6 -35 2339.81 2653.68 209.61 o 0 1 -34 1403.70 1421.64 140.19 o -2 2 -34 1823.68 1791.93 166.72 o 1 2 -34 3282.26 2763.15 321.76 o -4 3 -34 1204.30 1221.08 148.30 o -1 3 -34 3873.62 4126.25 253.57 o 2 3 -34 3089.58 3054.58 290.25 o -6 4 -34 1827.32 1804.10 174.44 o -3 4 -34 2787.25 2765.80 217.02 o 0 4 -34 2199.60 2099.76 175.01 o 3 4 -34 3044.41 3163.56 236.92 o -5 5 -34 2559.36 2635.25 215.92 o -2 5 -34 4810.76 3783.91 292.38 o 1 5 -34 2095.07 2331.68 177.87 o -7 6 -34 1860.37 1838.32 179.75 o -4 6 -34 1411.10 1657.77 178.58 o -1 6 -34 2470.06 2774.33 196.82 o -6 7 -34 2584.99 2547.84 214.12 o -3 7 -34 3791.05 4291.18 284.60 o 0 0 -33 6261.88 5759.45 636.35 o 1 1 -33 5111.73 4311.37 375.69 o -1 2 -33 1989.78 2219.60 177.78 o 2 2 -33 1717.81 1798.06 170.36 o -3 3 -33 2422.27 2674.56 215.83 o 0 3 -33 4665.03 5418.88 391.91 o 3 3 -33 6123.71 6025.63 357.77 o -5 4 -33 907.69 627.00 139.57 o -2 4 -33 8584.19 7807.82 1006.76 o 1 4 -33 1313.83 1508.93 136.97 o 4 4 -33 3249.84 3556.65 279.31 o -7 5 -33 2655.49 2660.85 208.03 o -4 5 -33 5447.15 5613.82 416.65 o -1 5 -33 4278.41 4492.38 294.73 o 2 5 -33 5157.18 4191.14 306.19 o -6 6 -33 2213.22 2046.12 183.95 o -3 6 -33 1825.20 1776.12 171.39 o 0 6 -33 2256.61 2365.31 185.68 o -8 7 -33 2761.77 2675.56 234.01 o -5 7 -33 3414.89 3446.65 247.64 o -2 7 -33 2843.97 2478.05 197.16 o 1 7 -33 1132.73 1028.60 132.20 o -7 8 -33 2911.33 3283.79 272.83 o -4 8 -33 5154.04 4496.61 310.66 o -1 8 -33 405.94 184.94 137.61 o -1 1 -32 4240.41 3890.68 348.15 o -3 2 -32 1383.12 1140.40 151.03 o 0 2 -32 2127.07 1985.77 166.81 o -5 3 -32 1842.17 1869.72 173.95 o -2 3 -32 4880.04 4529.27 493.67 o 1 3 -32 1986.10 1936.74 155.59 o -7 4 -32 2843.12 3025.27 229.11 o -4 4 -32 5020.33 5934.93 357.59 o -1 4 -32 4147.01 4300.84 314.92 o 2 4 -32 5224.48 5060.21 313.80 o -9 5 -32 3532.46 3308.42 244.55 o -6 5 -32 2186.40 1917.50 167.44 o -3 5 -32 2075.75 1792.93 170.22 o 0 5 -32 2124.69 2294.23 180.12 o 3 5 -32 4097.08 4376.25 284.02 o -8 6 -32 1943.43 2303.81 207.92 o -5 6 -32 3490.13 3257.79 266.33 o -2 6 -32 4116.68 3466.35 242.99 o 1 6 -32 1769.97 1670.04 165.99 o 4 6 -32 4781.40 4572.01 289.61 o -7 7 -32 2317.50 2995.67 211.11 o -4 7 -32 4397.90 5105.42 321.40 o -1 7 -32 2702.44 2413.46 207.19 o 2 7 -32 2517.35 2825.23 210.33 o -9 8 -32 1466.62 1317.66 162.16 o -6 8 -32 4283.26 4549.55 329.97 o -3 8 -32 2736.73 2957.06 313.13 o 0 8 -32 1472.75 1296.73 181.65 o -8 9 -32 2297.85 2293.92 230.26 o -5 9 -32 2769.80 2565.24 287.00 o -2 9 -32 1490.77 1585.60 202.34 o -4 10 -32 1961.56 1995.88 206.85 o 0 1 -31 4334.05 5297.56 292.63 o -2 2 -31 7009.60 6266.62 369.28 o 1 2 -31 2996.97 2906.99 273.54 o -4 3 -31 1344.16 1220.75 143.28 o -1 3 -31 3517.23 3852.07 234.16 o 2 3 -31 4029.83 3783.06 248.78 o -6 4 -31 4832.89 4246.80 373.18 o -3 4 -31 6761.21 6604.55 763.77 o 0 4 -31 2919.16 2630.05 244.47 o 3 4 -31 2739.38 2572.35 198.45 o -8 5 -31 957.78 1198.14 156.71 o -5 5 -31 9562.96 9598.52 1408.15 o -2 5 -31 3330.12 3272.20 234.89 o 1 5 -31 1439.59 1525.31 156.91 o 4 5 -31 6091.41 7047.78 456.46 o -10 6 -31 3904.54 3769.40 317.20 o -7 6 -31 3098.79 3107.10 220.47 o -4 6 -31 2023.48 1843.56 176.79 o -1 6 -31 6725.44 7134.76 487.35 o 2 6 -31 2538.38 2985.37 208.77 o 5 6 -31 3249.15 3059.05 266.07 o -9 7 -31 2412.39 2260.11 214.14 o -6 7 -31 2783.37 2758.74 215.40 o -3 7 -31 5327.51 5605.47 386.97 o 0 7 -31 4879.46 4641.03 295.27 o 3 7 -31 4470.83 5107.72 304.79 o -8 8 -31 2483.50 3062.36 241.09 o -5 8 -31 3834.79 3610.80 243.69 o -2 8 -31 1186.43 1146.33 147.19 o 1 8 -31 1318.22 1118.04 138.05 o -10 9 -31 2368.60 2440.32 237.66 o -7 9 -31 3515.14 3930.76 310.38 o -4 9 -31 2231.34 2325.02 225.93 o -1 9 -31 3070.12 2682.83 228.62 o -9 10 -31 1476.13 1228.26 175.28 o -6 10 -31 1393.36 1312.06 167.62 o -3 10 -31 3741.44 4204.31 315.15 o -5 11 -31 1645.18 1341.00 187.51 o 0 0 -30 7246.13 5050.45 482.45 o 1 1 -30 4325.73 4000.80 235.20 o -1 2 -30 2108.12 1830.90 152.68 o 2 2 -30 3179.51 2798.48 209.13 o -3 3 -30 5778.23 5866.39 346.95 o 0 3 -30 3537.69 3376.71 218.32 o 3 3 -30 1821.14 1757.63 162.68 o -5 4 -30 6002.15 6671.66 384.66 o -2 4 -30 5525.68 5776.67 385.66 o 1 4 -30 2181.86 2043.50 178.04 o 4 4 -30 1158.07 1050.83 139.21 o -7 5 -30 3363.88 2977.36 215.38 o -4 5 -30 6204.54 6623.85 423.21 o -1 5 -30 5592.77 6056.87 508.14 o 2 5 -30 2900.55 3149.63 245.70 o 5 5 -30 4520.27 4006.45 419.34 o -9 6 -30 4601.73 4841.34 313.78 o -6 6 -30 3106.65 3543.10 253.74 o -3 6 -30 3917.42 3601.57 250.15 o 0 6 -30 4323.98 4464.76 322.10 o 3 6 -30 5260.16 5546.44 329.05 o -11 7 -30 2016.26 2208.55 193.72 o -8 7 -30 2920.25 3189.68 235.82 o -5 7 -30 2676.62 3113.25 223.61 o -2 7 -30 3532.14 3457.38 255.61 o 1 7 -30 3342.68 3459.45 234.73 o 4 7 -30 4304.00 4093.86 363.64 o -10 8 -30 2707.05 2385.87 212.90 o -7 8 -30 2954.53 3638.46 277.00 o -4 8 -30 2197.23 2357.87 188.61 o -1 8 -30 5037.36 5034.31 317.55 o 2 8 -30 1642.84 1387.91 160.75 o -9 9 -30 3948.98 3960.71 299.20 o -6 9 -30 1504.54 1521.46 202.87 o -3 9 -30 2984.08 2985.07 215.81 o 0 9 -30 3477.38 3369.31 280.44 o -8 10 -30 2918.25 2705.28 252.21 o -5 10 -30 1523.04 1187.11 165.54 o -2 10 -30 4901.78 5107.86 403.01 o -7 11 -30 3795.05 3501.32 294.29 o -4 11 -30 2787.03 2902.88 281.40 o -1 1 -29 5420.79 5199.94 292.02 o -3 2 -29 5106.30 5799.49 404.53 o 0 2 -29 2436.39 2306.09 173.64 o -5 3 -29 2836.88 2533.36 201.61 o -2 3 -29 5410.81 5184.07 343.67 o 1 3 -29 5910.52 5925.90 456.81 o -7 4 -29 468.98 439.38 96.93 o -4 4 -29 7287.35 6515.79 586.14 o -1 4 -29 11590.74 13577.46 1265.37 o 2 4 -29 1847.86 2006.36 171.06 o -9 5 -29 4334.33 4101.99 271.77 o -6 5 -29 5311.32 5523.52 322.68 o -3 5 -29 2203.98 1725.33 160.89 o 0 5 -29 2693.51 2392.37 224.06 o 3 5 -29 2142.81 2287.38 178.81 o -11 6 -29 2097.06 2056.18 208.24 o -8 6 -29 9811.71 9910.11 696.91 o -5 6 -29 5548.38 6297.15 415.48 o -2 6 -29 4530.67 4407.90 370.95 o 1 6 -29 5562.37 4856.91 327.90 o 4 6 -29 4293.44 4255.62 268.82 o -10 7 -29 3434.19 3646.50 266.41 o -7 7 -29 2044.58 1739.72 166.65 o -4 7 -29 4169.20 4741.94 295.45 o -1 7 -29 4700.24 5541.40 343.45 o 2 7 -29 1248.28 1399.29 139.57 o 5 7 -29 2948.71 2736.83 268.14 o -12 8 -29 3200.83 3542.88 333.93 o -9 8 -29 4366.28 4499.19 389.05 o -6 8 -29 4865.15 4897.14 299.81 o -3 8 -29 2881.89 2627.59 201.74 o 0 8 -29 8386.83 10416.22 1213.37 o 3 8 -29 2382.04 2287.15 207.34 o -11 9 -29 2101.25 2440.19 236.73 o -8 9 -29 3709.78 3365.18 317.35 o -5 9 -29 197.62 185.89 94.48 o -2 9 -29 1972.81 2059.19 187.40 o 1 9 -29 4275.63 4554.56 393.09 o -10 10 -29 3206.83 3414.60 292.82 o -7 10 -29 3364.04 3587.59 266.02 o -4 10 -29 3404.83 3428.26 274.06 o -1 10 -29 2603.14 2590.60 215.90 o -9 11 -29 2001.75 2059.53 229.39 o -6 11 -29 2341.25 2147.35 215.39 o -3 11 -29 3107.53 3058.51 254.46 o 0 11 -29 923.70 996.22 277.57 o -8 12 -29 2833.99 3032.71 271.06 o -5 12 -29 2108.50 1760.31 207.46 o 0 1 -28 7863.73 6988.88 353.43 o -2 2 -28 4497.89 4372.49 314.11 o 1 2 -28 5302.51 5516.87 446.97 o -4 3 -28 1870.25 1809.43 179.27 o -1 3 -28 6928.77 7278.68 402.06 o 2 3 -28 2927.63 3122.23 226.74 o -6 4 -28 3472.23 3568.75 324.83 o -3 4 -28 5474.86 5084.73 604.55 o 0 4 -28 4991.52 3983.58 306.18 o 3 4 -28 3131.99 2843.22 205.50 o -8 5 -28 3611.52 3969.85 247.08 o -5 5 -28 5895.37 7076.29 391.44 o -2 5 -28 5298.89 5574.70 362.04 o 1 5 -28 3220.91 3349.32 305.09 o 4 5 -28 2338.40 2413.03 186.96 o -10 6 -28 4137.83 4749.77 324.23 o -7 6 -28 7347.81 7121.41 432.13 o -4 6 -28 4600.94 4245.52 279.66 o -1 6 -28 7507.93 8243.21 491.21 o 2 6 -28 4796.54 4468.17 275.59 o 5 6 -28 1761.33 1677.18 145.47 o -12 7 -28 3897.39 3850.67 349.54 o -9 7 -28 6749.96 7924.37 475.66 o -6 7 -28 4300.22 4540.80 283.54 o -3 7 -28 3427.23 3059.00 218.83 o 0 7 -28 6973.16 7270.81 467.96 o 3 7 -28 3528.32 3636.22 317.30 o 6 7 -28 2995.55 3157.11 312.53 o -11 8 -28 1670.27 1443.05 154.15 o -8 8 -28 7015.52 7102.33 450.62 o -5 8 -28 3392.90 3718.94 243.34 o -2 8 -28 3118.44 3301.58 234.63 o 1 8 -28 5694.43 5015.40 467.13 o 4 8 -28 5701.15 4765.74 512.40 o -13 9 -28 1438.82 1747.55 218.21 o -10 9 -28 2776.27 3089.36 280.02 o -7 9 -28 3088.43 2990.79 278.96 o -4 9 -28 2389.98 2879.43 211.45 o -1 9 -28 4876.63 5757.70 418.55 o 2 9 -28 1484.71 1265.92 195.86 o -12 10 -28 1769.65 1976.62 194.58 o -9 10 -28 2114.05 1716.47 202.80 o -6 10 -28 2257.80 2488.94 295.13 o -3 10 -28 4674.79 5062.94 359.96 o 0 10 -28 2928.54 2972.74 308.92 o -11 11 -28 2363.96 2721.53 259.05 o -8 11 -28 4290.23 4078.00 331.16 o -5 11 -28 1637.41 1561.05 169.46 o -2 11 -28 2522.31 2494.83 209.70 o 1 11 -28 1859.57 1471.13 243.84 o -10 12 -28 3892.95 4174.33 350.51 o -7 12 -28 3847.62 3861.59 319.87 o -4 12 -28 2702.10 3005.75 274.47 o -1 12 -28 2480.76 2208.42 584.22 o -9 13 -28 1653.74 1595.33 208.65 o -6 13 -28 4419.97 4495.55 372.32 o 0 0 -27 13112.21 15935.98 2555.20 o 1 1 -27 10027.12 10503.26 1294.24 o -1 2 -27 5074.67 4969.33 449.26 o 2 2 -27 2711.52 2801.93 209.51 o -3 3 -27 2931.04 2542.34 193.40 o 0 3 -27 4750.43 4230.11 365.83 o 3 3 -27 7815.94 7023.09 721.31 o -5 4 -27 2711.15 2732.62 200.66 o -2 4 -27 5718.79 6150.56 330.89 o 1 4 -27 1159.29 1169.42 146.42 o 4 4 -27 2231.04 2078.57 177.15 o -7 5 -27 4530.29 4773.53 316.84 o -4 5 -27 10000.85 9739.45 834.24 o -1 5 -27 7318.70 7330.38 403.52 o 2 5 -27 8261.32 8529.72 476.54 o 5 5 -27 2018.51 2090.36 168.20 o -9 6 -27 5813.16 6463.35 363.93 o -6 6 -27 1039.44 1074.93 125.79 o -3 6 -27 1594.13 1491.75 185.53 o 0 6 -27 5911.36 6607.65 487.95 o 3 6 -27 5997.41 5727.01 482.21 o 6 6 -27 788.39 718.78 117.44 o -11 7 -27 3855.92 3641.79 273.05 o -8 7 -27 11097.78 11354.41 666.29 o -5 7 -27 7528.98 7964.64 431.98 o -2 7 -27 5252.74 4995.53 356.52 o 1 7 -27 3496.62 2965.68 258.05 o 4 7 -27 2926.63 2723.62 212.53 o 7 7 -27 4623.13 6359.84 867.56 o -13 8 -27 1927.70 2357.84 200.50 o -10 8 -27 1429.82 1319.69 147.62 o -7 8 -27 5799.52 5495.01 406.37 o -4 8 -27 4472.31 4389.92 281.07 o -1 8 -27 2771.61 2531.56 226.10 o 2 8 -27 2985.25 3250.54 216.75 o 5 8 -27 4590.43 4296.64 531.01 o -12 9 -27 2708.44 2900.86 239.70 o -9 9 -27 5935.92 5321.56 349.23 o -6 9 -27 2943.68 2853.30 210.18 o -3 9 -27 5523.10 5098.69 314.62 o 0 9 -27 5265.82 4927.43 338.65 o 3 9 -27 1675.97 1556.80 274.94 o -11 10 -27 4884.09 5000.85 391.54 o -8 10 -27 1895.12 1892.57 185.38 o -5 10 -27 2027.56 2148.48 200.89 o -2 10 -27 4966.97 4766.13 329.96 o 1 10 -27 2473.29 2837.31 285.49 o -13 11 -27 1705.93 1658.75 186.68 o -10 11 -27 2593.66 2368.54 230.12 o -7 11 -27 2826.24 2688.06 242.36 o -4 11 -27 1687.40 1776.70 176.60 o -1 11 -27 694.79 588.16 154.07 o 2 11 -27 3196.08 3700.11 575.65 o -12 12 -27 1312.65 1516.61 190.53 o -9 12 -27 2321.92 1817.20 221.03 o -6 12 -27 3770.86 3091.93 356.27 o -3 12 -27 3283.87 3390.69 333.43 o 0 12 -27 2675.92 3497.84 440.05 o -11 13 -27 2006.30 2277.60 248.44 o -8 13 -27 1267.19 1265.60 189.61 o -5 13 -27 2451.39 3096.53 307.19 o -2 13 -27 2120.34 2241.07 349.87 o -7 14 -27 4669.68 4844.39 504.82 o -1 1 -26 11702.31 12126.91 821.41 o -3 2 -26 7454.06 6743.54 430.73 o 0 2 -26 9957.39 9862.23 1454.35 o -5 3 -26 5483.17 5877.26 459.47 o -2 3 -26 4757.15 5133.10 370.00 o 1 3 -26 5833.98 5831.45 528.21 o -7 4 -26 3245.50 3510.18 225.98 o -4 4 -26 2602.85 2812.48 189.89 o -1 4 -26 2024.50 1865.49 165.61 o 2 4 -26 5381.48 6060.36 368.39 o -9 5 -26 3513.64 3527.68 310.95 o -6 5 -26 8405.81 9847.86 530.67 o -3 5 -26 3319.54 3305.01 276.52 o 0 5 -26 5434.34 5663.52 499.51 o 3 5 -26 10435.89 8143.61 551.30 o -11 6 -26 2404.92 2297.70 201.72 o -8 6 -26 7043.36 6384.96 419.75 o -5 6 -26 4662.26 5903.40 326.44 o -2 6 -26 6013.25 6365.36 500.67 o 1 6 -26 3897.93 3908.31 275.67 o 4 6 -26 2798.33 2904.13 200.49 o -13 7 -26 3580.21 4334.42 392.14 o -10 7 -26 3859.33 3221.82 258.41 o -7 7 -26 2298.31 2236.67 176.23 o -4 7 -26 8580.56 9547.81 657.50 o -1 7 -26 7526.52 7691.76 512.85 o 2 7 -26 3398.36 3150.59 247.14 o 5 7 -26 1745.91 1673.90 198.39 o -12 8 -26 3463.57 3448.05 273.25 o -9 8 -26 6088.74 5667.10 475.09 o -6 8 -26 7408.33 7822.19 419.04 o -3 8 -26 4864.06 4307.09 296.41 o 0 8 -26 6756.26 6994.26 442.59 o 3 8 -26 3812.08 3771.29 249.86 o 6 8 -26 3068.61 2947.76 577.22 o -14 9 -26 1455.05 1621.41 202.00 o -11 9 -26 4635.97 4799.12 379.91 o -8 9 -26 5672.17 5917.40 389.29 o -5 9 -26 4920.60 5179.06 447.34 o -2 9 -26 4953.34 5181.98 320.36 o 1 9 -26 5393.28 5821.65 382.32 o 4 9 -26 3445.17 3669.59 435.58 o -13 10 -26 2391.76 2392.77 225.86 o -10 10 -26 3535.45 3375.19 286.12 o -7 10 -26 3651.98 3706.18 278.52 o -4 10 -26 7167.65 7204.38 462.20 o -1 10 -26 2128.86 1871.47 177.57 o 2 10 -26 2741.22 2695.07 489.07 o -12 11 -26 2867.79 3196.50 286.31 o -9 11 -26 2261.33 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