# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1777.30 _exptl_crystal_F_000 5072.00 _reflns_d_resolution_high 0.7697 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 31.1179 _cell_length_b 10.5881 _cell_length_c 32.9673 _cell_angle_alpha 90.000 _cell_angle_beta 117.027 _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 0 229.60 0.47 9.13 o 4 0 0 8205.54 7450.27 120.03 o 6 0 0 3479.73 2529.39 61.32 o 8 0 0 17224.76 18941.66 296.62 o 10 0 0 3826.79 3770.77 90.14 o 12 0 0 5991.34 6501.90 133.99 o 14 0 0 760.47 536.89 50.43 o 16 0 0 75813.99 78918.55 1164.14 o 18 0 0 1358.69 1748.83 96.03 o 20 0 0 1154.48 1101.30 110.44 o 22 0 0 9950.02 10480.34 226.34 o 24 0 0 1584.57 1656.24 138.66 o 26 0 0 19821.61 18206.02 350.74 o 28 0 0 6768.39 6524.00 263.78 o 30 0 0 8143.26 8084.65 313.99 o 32 0 0 328.05 371.11 131.77 o 34 0 0 4047.08 4531.64 301.27 o 36 0 0 274.40 264.94 175.29 o 1 1 0 40271.90 25120.38 941.47 o 3 1 0 14441.16 15674.68 161.12 o 5 1 0 97963.52 99677.38 1123.56 o 7 1 0 55046.23 53214.30 577.40 o 9 1 0 12470.71 12049.57 144.68 o 11 1 0 46758.98 48963.43 541.63 o 13 1 0 2938.54 3105.91 70.28 o 15 1 0 498.90 522.91 38.35 o 17 1 0 2736.93 2626.50 79.14 o 19 1 0 12028.09 11906.92 167.32 o 21 1 0 11031.41 10285.63 156.35 o 23 1 0 708.24 777.65 59.09 o 25 1 0 1265.52 1251.08 75.77 o 27 1 0 1174.55 1441.70 89.75 o 29 1 0 488.31 511.07 82.40 o 31 1 0 4082.19 3848.87 173.26 o 33 1 0 141.18 -4.20 93.79 o 35 1 0 261.04 172.24 107.33 o 0 2 0 28642.96 32604.13 546.59 o 2 2 0 66.48 -43.92 29.28 o 4 2 0 154708.52 151987.61 1548.17 o 6 2 0 17385.06 18178.39 397.49 o 8 2 0 7938.71 7157.49 137.59 o 10 2 0 780.21 559.40 33.45 o 12 2 0 94952.09 94343.52 1096.65 o 14 2 0 2188.44 1654.77 59.50 o 16 2 0 9786.82 8850.29 150.07 o 18 2 0 13934.76 14153.09 214.92 o 20 2 0 4946.44 4753.84 107.12 o 22 2 0 24123.26 22289.30 298.90 o 24 2 0 7406.99 6952.60 151.66 o 26 2 0 56.49 -92.83 61.89 o 28 2 0 5416.18 5300.28 154.90 o 30 2 0 13738.50 13635.41 285.36 o 32 2 0 37.50 -82.64 89.74 o 34 2 0 9057.07 8503.01 258.55 o 1 3 0 3333.22 4484.36 75.19 o 3 3 0 44236.61 45311.11 655.19 o 5 3 0 2873.45 2575.01 65.15 o 7 3 0 71600.59 73141.75 763.54 o 9 3 0 78550.81 77226.02 814.08 o 11 3 0 607.74 556.80 43.51 o 13 3 0 205.91 171.53 33.68 o 15 3 0 24857.58 24017.16 287.20 o 17 3 0 2546.96 2661.05 77.79 o 19 3 0 3936.13 3752.10 94.32 o 21 3 0 12.73 -56.43 43.22 o 23 3 0 59.25 65.09 60.54 o 25 3 0 12700.96 12462.83 235.93 o 27 3 0 542.81 548.28 81.28 o 29 3 0 300.32 283.20 80.40 o 31 3 0 1285.67 1360.62 169.80 o 33 3 0 1215.85 1215.20 117.07 o 35 3 0 87.47 29.64 113.24 o 0 4 0 238420.73 236687.95 3804.57 o 2 4 0 29832.60 30799.17 374.42 o 4 4 0 265336.72 274885.16 3084.31 o 6 4 0 26300.72 24738.10 360.52 o 8 4 0 3706.87 4864.81 101.56 o 10 4 0 35937.66 37370.35 438.06 o 12 4 0 59.15 106.42 44.11 o 14 4 0 449.87 558.10 40.58 o 16 4 0 3117.72 2417.64 71.92 o 18 4 0 7577.77 7486.45 138.69 o 20 4 0 1596.60 1801.62 101.03 o 22 4 0 2234.74 2176.30 112.99 o 24 4 0 9369.36 8290.62 201.57 o 26 4 0 392.26 284.11 75.64 o 28 4 0 667.35 608.86 88.84 o 30 4 0 738.65 421.49 88.30 o 32 4 0 344.28 183.23 123.04 o 34 4 0 3554.98 3801.54 193.85 o 1 5 0 70223.40 77024.22 899.66 o 3 5 0 27699.31 29118.73 362.08 o 5 5 0 2477.14 2291.93 216.47 o 7 5 0 65288.94 64790.18 773.78 o 9 5 0 3354.09 3428.74 117.34 o 11 5 0 7441.19 7540.40 135.92 o 13 5 0 907.85 996.26 66.02 o 15 5 0 6810.24 6769.86 128.59 o 17 5 0 1094.63 1045.63 64.62 o 19 5 0 2992.82 2934.13 107.10 o 21 5 0 3903.38 3719.46 119.72 o 23 5 0 137.75 49.54 67.23 o 25 5 0 19106.80 18070.57 312.86 o 27 5 0 760.39 812.52 93.31 o 29 5 0 1161.77 876.05 100.14 o 31 5 0 1551.71 1879.96 124.05 o 33 5 0 351.52 419.24 99.52 o 0 6 0 30775.95 28401.26 510.61 o 2 6 0 802.00 901.96 65.00 o 4 6 0 7212.37 7791.36 129.75 o 6 6 0 1309.92 1297.88 60.70 o 8 6 0 3344.07 3904.88 108.24 o 10 6 0 356.53 446.36 54.81 o 12 6 0 190.73 339.12 50.74 o 14 6 0 7461.65 7115.99 157.08 o 16 6 0 6261.45 6168.94 156.35 o 18 6 0 9923.58 9605.49 217.56 o 20 6 0 1154.13 1091.62 89.90 o 22 6 0 20954.69 20670.57 322.44 o 24 6 0 11306.81 10496.35 223.15 o 26 6 0 425.44 424.15 85.93 o 28 6 0 191.97 131.49 80.81 o 30 6 0 3726.80 4248.89 161.66 o 32 6 0 83.06 51.45 91.35 o 1 7 0 3969.74 3370.68 175.63 o 3 7 0 1191.81 1595.37 128.79 o 5 7 0 4765.25 4038.90 114.42 o 7 7 0 2006.64 2030.52 85.78 o 9 7 0 9674.33 10518.91 330.18 o 11 7 0 35208.07 33425.22 442.91 o 13 7 0 8976.24 8619.74 166.80 o 15 7 0 7349.67 7825.06 188.32 o 17 7 0 9295.45 9576.14 223.69 o 19 7 0 593.01 499.52 90.50 o 21 7 0 5552.91 4991.79 169.49 o 23 7 0 1970.63 2254.49 134.02 o 25 7 0 3618.94 3629.10 173.40 o 27 7 0 73.88 -40.15 93.87 o 29 7 0 576.18 751.84 113.02 o 31 7 0 4570.39 4568.16 189.56 o 0 8 0 2975.28 5004.23 249.76 o 2 8 0 4695.45 4665.81 204.75 o 4 8 0 7925.73 8593.53 402.22 o 6 8 0 858.26 878.37 92.06 o 8 8 0 717.06 711.40 68.37 o 10 8 0 7856.84 7519.81 157.02 o 12 8 0 4319.35 4388.84 124.83 o 14 8 0 54318.21 53834.61 801.13 o 16 8 0 6675.19 7198.43 229.54 o 18 8 0 2548.01 2734.26 138.28 o 20 8 0 68.96 -79.09 80.23 o 22 8 0 263.88 229.93 90.75 o 24 8 0 130.54 -23.16 88.27 o 26 8 0 3810.92 3545.00 182.01 o 28 8 0 76.72 -9.86 102.85 o 1 9 0 257.12 3207.11 241.70 o 3 9 0 21056.97 21863.24 369.26 o 5 9 0 727.01 455.07 74.66 o 7 9 0 439.49 314.78 70.87 o 9 9 0 15434.44 14235.44 239.80 o 11 9 0 31192.66 29205.71 412.07 o 13 9 0 18376.80 17511.19 334.00 o 15 9 0 1658.92 1886.84 144.89 o 17 9 0 2624.07 2731.40 141.32 o 19 9 0 635.60 572.88 101.83 o 21 9 0 2343.65 2499.23 144.49 o 23 9 0 2176.07 2393.39 147.72 o 25 9 0 4557.59 4452.20 189.01 o 27 9 0 1906.66 2374.81 216.47 o 0 10 0 1831.81 2390.02 219.49 o 2 10 0 25837.47 23638.93 436.41 o 4 10 0 16.79 -34.05 78.61 o 6 10 0 467.24 346.20 76.25 o 8 10 0 4597.72 4209.82 131.98 o 10 10 0 3690.54 3584.72 127.05 o 12 10 0 158.75 79.11 81.28 o 14 10 0 1995.13 2110.48 131.18 o 16 10 0 354.98 476.51 102.78 o 18 10 0 1246.99 1183.26 116.97 o 20 10 0 159.72 35.38 94.12 o 22 10 0 336.00 468.45 110.68 o 24 10 0 674.54 867.89 160.85 o 1 11 0 1069.04 1470.26 212.89 o 3 11 0 6000.99 6236.65 206.41 o 5 11 0 47.98 -63.24 128.18 o 7 11 0 4567.36 4126.87 137.39 o 9 11 0 4143.73 4231.05 162.68 o 11 11 0 486.06 422.17 99.47 o 13 11 0 3036.92 2743.90 158.94 o 15 11 0 153.97 146.86 96.90 o 17 11 0 1862.12 2155.19 145.03 o 19 11 0 357.32 365.47 111.68 o 21 11 0 18346.77 17941.29 593.09 o 0 12 0 233.13 241.42 168.22 o 2 12 0 3897.01 3803.43 179.86 o 4 12 0 269.31 345.32 101.85 o 6 12 0 2679.03 2506.38 148.21 o 8 12 0 171.90 291.47 124.50 o 10 12 0 89.15 208.15 103.99 o 12 12 0 1768.81 2087.84 140.75 o 14 12 0 1339.58 1691.25 143.68 o 16 12 0 387.46 286.00 109.71 o 1 13 0 2168.32 1833.42 154.31 o 3 13 0 367.81 291.00 116.85 o 5 13 0 26.32 59.43 128.57 o 7 13 0 2195.76 2492.31 227.23 o 9 13 0 12645.45 12884.70 433.84 o 11 13 0 1020.94 1009.69 158.84 o -35 1 1 332.57 331.12 108.68 o -33 1 1 6434.99 6280.04 214.82 o -31 1 1 1.53 24.57 79.49 o -29 1 1 11744.83 11630.69 218.77 o -27 1 1 3461.99 3451.46 118.70 o -25 1 1 1641.10 1713.12 75.10 o -23 1 1 2470.44 2488.30 81.43 o -21 1 1 12870.08 12317.99 175.57 o -19 1 1 2445.35 2513.11 73.38 o -17 1 1 251.12 160.49 34.80 o -15 1 1 71648.60 74457.28 816.94 o -13 1 1 3641.57 2745.71 64.34 o -11 1 1 11410.08 10110.98 134.86 o -9 1 1 13243.52 11925.25 153.92 o -7 1 1 27531.19 29527.72 378.85 o -5 1 1 57.68 -19.77 37.30 o -3 1 1 17488.99 16824.10 212.27 o -1 1 1 976.27 550.80 21.24 o 1 1 1 268077.00 257581.56 6788.26 o 3 1 1 196.75 50.30 13.06 o 5 1 1 10928.56 9271.37 147.50 o 7 1 1 11.43 -17.89 19.90 o 9 1 1 568.62 403.59 26.07 o 11 1 1 251.93 192.07 25.71 o 13 1 1 29802.22 27249.11 304.83 o 15 1 1 6840.79 7549.49 115.55 o 17 1 1 3995.14 3610.80 84.99 o 19 1 1 32652.46 31970.65 367.45 o 21 1 1 1057.31 1205.01 66.55 o 23 1 1 3379.91 2957.04 95.41 o 25 1 1 9457.14 9100.07 178.87 o 27 1 1 41088.55 39257.98 527.96 o 29 1 1 10643.12 10578.40 248.35 o 31 1 1 3152.97 3543.05 172.49 o 33 1 1 1062.01 1193.83 130.67 o 35 1 1 4634.76 4637.23 227.17 o -36 2 1 3988.45 4283.48 202.92 o -34 2 1 81.10 -27.98 93.59 o -32 2 1 1091.12 1326.35 111.97 o -30 2 1 2508.67 2550.84 122.79 o -28 2 1 1246.90 1254.03 97.68 o -26 2 1 6.70 -27.93 58.01 o -24 2 1 1058.96 1025.58 69.44 o -22 2 1 855.10 730.39 59.87 o -20 2 1 267.13 256.73 48.26 o -18 2 1 4924.18 5377.45 105.25 o -16 2 1 4615.58 4579.58 90.27 o -14 2 1 17202.32 19456.06 241.56 o -12 2 1 77446.90 83635.11 961.30 o -10 2 1 124839.78 127002.81 1301.03 o -8 2 1 8911.89 9311.93 126.06 o -6 2 1 9818.85 8817.18 289.86 o -4 2 1 39331.55 41013.45 629.04 o -2 2 1 35892.00 34112.96 398.69 o 0 2 1 249079.50 255473.47 3133.22 o 2 2 1 55078.52 55315.86 671.50 o 4 2 1 310.67 99.89 18.30 o 6 2 1 13526.75 12573.92 265.34 o 8 2 1 4352.65 3878.27 65.16 o 10 2 1 3299.04 4124.63 82.09 o 12 2 1 27709.13 30651.23 631.12 o 14 2 1 1561.57 2173.61 68.30 o 16 2 1 3022.53 3193.00 88.73 o 18 2 1 15760.43 15626.03 217.84 o 20 2 1 2686.30 2475.32 83.05 o 22 2 1 10160.18 10171.70 171.44 o 24 2 1 4441.45 3898.25 118.15 o 26 2 1 238.29 171.45 69.25 o 28 2 1 98.13 154.71 72.94 o 30 2 1 1210.67 1287.49 122.00 o 32 2 1 206.00 195.94 100.01 o 34 2 1 113.69 27.24 102.57 o -35 3 1 37.20 -95.90 98.89 o -33 3 1 13746.60 13049.31 290.24 o -31 3 1 1758.38 1817.02 113.83 o -29 3 1 24577.53 24115.78 388.41 o -27 3 1 387.00 398.53 77.47 o -25 3 1 16980.75 16427.50 282.01 o -23 3 1 11965.78 11744.89 219.29 o -21 3 1 677.22 679.25 57.07 o -19 3 1 14471.28 14027.76 216.77 o -17 3 1 1058.17 1408.17 64.76 o -15 3 1 95.94 329.67 40.17 o -13 3 1 34595.52 37067.99 437.95 o -11 3 1 117671.69 122931.08 1280.66 o -9 3 1 126532.62 131230.61 1427.27 o -7 3 1 146900.72 147651.97 1594.85 o -5 3 1 7776.48 7701.11 115.33 o -3 3 1 47419.86 45718.63 567.08 o -1 3 1 303.09 285.34 31.79 o 1 3 1 107253.46 110835.56 2707.14 o 3 3 1 131.70 -0.31 16.83 o 5 3 1 375.84 275.80 37.71 o 7 3 1 2284.49 2979.91 99.70 o 9 3 1 723.02 776.64 36.36 o 11 3 1 8733.87 10407.07 348.21 o 13 3 1 30484.13 31818.56 362.74 o 15 3 1 2300.84 2285.39 69.61 o 17 3 1 40856.07 40860.13 464.16 o 19 3 1 1473.06 1573.23 68.20 o 21 3 1 350.71 286.01 57.97 o 23 3 1 31081.19 29754.40 438.97 o 25 3 1 1038.02 1373.52 96.83 o 27 3 1 10082.32 9591.06 208.49 o 29 3 1 8601.73 7744.61 192.75 o 31 3 1 1703.87 1861.86 127.98 o 33 3 1 1.54 20.50 97.51 o -34 4 1 855.51 621.21 137.67 o -32 4 1 1062.47 1276.23 118.17 o -30 4 1 613.62 635.65 101.54 o -28 4 1 122.95 94.57 82.77 o -26 4 1 2377.69 2224.82 122.72 o -24 4 1 7580.44 6987.74 184.38 o -22 4 1 3258.34 2772.75 114.67 o -20 4 1 121.59 135.55 51.43 o -18 4 1 14169.81 13920.66 207.47 o -16 4 1 3660.95 3877.50 86.49 o -14 4 1 264.99 714.55 49.14 o -12 4 1 5375.17 6120.48 110.05 o -10 4 1 20115.04 22923.13 369.66 o -8 4 1 1344.42 1387.04 97.06 o -6 4 1 5370.35 5096.75 95.53 o -4 4 1 8470.48 9399.82 142.60 o -2 4 1 2066.19 1940.54 54.70 o 0 4 1 1153.56 951.59 58.43 o 2 4 1 59543.18 62090.58 1088.41 o 4 4 1 58359.91 59281.75 939.28 o 6 4 1 68000.63 70773.45 964.33 o 8 4 1 1596.61 1690.92 107.40 o 10 4 1 29495.20 31840.48 640.10 o 12 4 1 21639.93 21750.32 262.03 o 14 4 1 16864.66 17185.33 219.86 o 16 4 1 21499.75 21343.14 282.32 o 18 4 1 11487.66 11614.06 195.90 o 20 4 1 1056.30 706.59 75.55 o 22 4 1 54.32 3.89 59.68 o 24 4 1 13860.37 12751.71 242.18 o 26 4 1 8527.95 8040.05 189.97 o 28 4 1 49.37 69.48 73.99 o 30 4 1 3302.74 3670.00 147.28 o 32 4 1 1428.13 1422.98 122.95 o 34 4 1 1121.93 1192.39 141.75 o -33 5 1 2685.30 3220.26 151.03 o -31 5 1 1668.75 1695.16 118.84 o -29 5 1 305.31 352.80 84.14 o -27 5 1 12.84 -106.48 70.99 o -25 5 1 1150.08 1111.02 92.82 o -23 5 1 762.03 799.66 83.82 o -21 5 1 1950.95 2178.62 99.14 o -19 5 1 4463.58 4066.16 108.50 o -17 5 1 59.65 -60.70 44.77 o -15 5 1 6325.61 6736.31 136.39 o -13 5 1 1315.88 1546.83 74.87 o -11 5 1 49907.42 48462.47 597.89 o -9 5 1 22364.41 21814.81 293.35 o -7 5 1 11892.52 12852.05 412.31 o -5 5 1 353.50 341.92 66.95 o -3 5 1 87431.29 95768.77 1110.17 o -1 5 1 2513.13 2076.91 63.70 o 1 5 1 7718.16 5619.73 101.13 o 3 5 1 2673.17 2504.87 99.55 o 5 5 1 126721.77 128736.06 1386.02 o 7 5 1 6022.99 6367.51 216.82 o 9 5 1 368.71 315.82 57.81 o 11 5 1 11425.44 11267.08 193.84 o 13 5 1 4988.55 4340.34 100.34 o 15 5 1 10387.94 10129.21 166.82 o 17 5 1 15982.33 15404.95 227.73 o 19 5 1 2506.38 2612.45 103.14 o 21 5 1 1362.95 1423.92 87.73 o 23 5 1 16457.42 15826.24 281.07 o 25 5 1 1770.32 1637.35 105.40 o 27 5 1 10381.57 9500.08 216.40 o 29 5 1 233.89 150.30 85.50 o 31 5 1 821.97 723.25 102.12 o 33 5 1 367.10 325.83 118.73 o -32 6 1 1870.57 2312.87 136.10 o -30 6 1 264.20 382.30 91.99 o -28 6 1 972.36 1136.28 103.35 o -26 6 1 68.67 13.98 75.74 o -24 6 1 10434.97 9860.44 213.19 o -22 6 1 296.40 368.18 77.64 o -20 6 1 5848.66 5451.19 150.74 o -18 6 1 6009.24 5846.40 168.18 o -16 6 1 969.80 1020.66 77.15 o -14 6 1 7200.57 6766.04 152.36 o -12 6 1 10030.86 9632.11 167.89 o -10 6 1 716.25 892.68 58.08 o -8 6 1 21361.46 21252.43 480.65 o -6 6 1 220.97 156.11 35.97 o -4 6 1 41668.73 41361.59 506.52 o -2 6 1 16122.44 14581.56 206.68 o 0 6 1 6228.15 5825.86 110.59 o 2 6 1 9055.47 9566.39 308.98 o 4 6 1 243.34 64.16 42.81 o 6 6 1 246.76 172.06 49.09 o 8 6 1 4929.90 4755.45 107.48 o 10 6 1 13931.98 14581.58 273.92 o 12 6 1 12913.52 12523.43 200.31 o 14 6 1 2812.53 2887.21 105.70 o 16 6 1 10090.01 9479.24 212.19 o 18 6 1 2477.86 2677.66 114.77 o 20 6 1 868.59 818.07 83.74 o 22 6 1 79.18 16.37 65.69 o 24 6 1 85.32 162.87 71.61 o 26 6 1 48625.29 44511.30 642.03 o 28 6 1 7479.30 6380.92 184.60 o 30 6 1 47.84 10.36 102.22 o -31 7 1 724.68 794.20 132.05 o -29 7 1 33.69 58.96 99.76 o -27 7 1 311.74 412.52 106.62 o -25 7 1 1688.04 1426.50 129.16 o -23 7 1 9121.56 8393.51 221.81 o -21 7 1 254.97 146.19 82.49 o -19 7 1 2.70 -42.55 70.24 o -17 7 1 14138.52 13898.17 278.28 o -15 7 1 1742.18 1998.62 105.23 o -13 7 1 23022.21 21871.10 316.46 o -11 7 1 18269.21 17244.29 259.92 o -9 7 1 12.90 -62.31 84.08 o -7 7 1 1729.91 1862.05 140.10 o -5 7 1 142.55 292.05 143.19 o -3 7 1 3444.39 3598.12 92.13 o -1 7 1 23820.68 23824.34 317.75 o 1 7 1 6348.13 6479.90 174.42 o 3 7 1 7810.46 8041.63 148.94 o 5 7 1 37743.55 38431.85 452.99 o 7 7 1 1161.43 1188.08 90.17 o 9 7 1 4775.93 4500.34 113.65 o 11 7 1 217.55 281.77 56.95 o 13 7 1 14135.65 13611.07 223.04 o 15 7 1 47406.86 45423.65 686.67 o 17 7 1 308.18 179.59 80.13 o 19 7 1 16.23 -68.03 73.79 o 21 7 1 2761.52 2826.17 140.37 o 23 7 1 1035.50 1021.64 135.44 o 25 7 1 3428.12 3710.78 163.76 o 27 7 1 1094.06 889.90 110.16 o 29 7 1 1174.02 1248.81 126.37 o -28 8 1 301.46 118.20 106.63 o -26 8 1 258.08 130.85 101.94 o -24 8 1 6189.06 6002.02 195.10 o -22 8 1 1241.84 1134.02 111.31 o -20 8 1 1238.04 1143.48 108.22 o 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