# # 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 679.07 _exptl_crystal_F_000 2776.00 _reflns_d_resolution_high 0.7481 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 17.3833 _cell_length_b 12.9181 _cell_length_c 28.2447 _cell_angle_alpha 90.000 _cell_angle_beta 110.990 _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 70363.77 62355.68 1105.73 o 4 0 0 74792.16 74411.79 1353.84 o 6 0 0 191824.34 199934.66 3421.63 o 8 0 0 865.47 532.51 121.12 o 10 0 0 43950.78 41513.08 1041.49 o 12 0 0 52021.46 52453.65 1301.87 o 14 0 0 103.33 200.06 152.01 o 16 0 0 14270.45 14042.41 505.86 o 18 0 0 2551.60 2833.21 444.25 o 20 0 0 1069.99 331.47 276.06 o 1 1 0 86831.13 38423.42 713.45 o 3 1 0 69599.13 73870.55 767.77 o 5 1 0 97628.52 100181.44 1125.26 o 7 1 0 32433.77 32620.50 554.97 o 9 1 0 3045.22 2399.34 152.81 o 11 1 0 60195.34 62657.75 2272.33 o 13 1 0 5854.84 6102.26 240.13 o 15 1 0 31649.10 31159.48 606.19 o 17 1 0 12786.33 12555.72 427.39 o 19 1 0 104.35 162.63 163.69 o 21 1 0 9887.73 10046.14 557.18 o 0 2 0 5249.48 5510.86 168.23 o 4 2 0 84119.39 87590.85 850.74 o 6 2 0 6056.00 5487.24 122.20 o 8 2 0 1395.62 1589.10 103.22 o 10 2 0 25629.27 26846.23 460.49 o 12 2 0 11594.67 12068.90 317.33 o 14 2 0 25372.08 25921.87 455.24 o 16 2 0 46879.77 45300.89 1565.26 o 18 2 0 5254.33 5692.07 301.33 o 20 2 0 3393.52 3968.17 379.86 o 1 3 0 179587.48 188026.66 1425.16 o 5 3 0 21954.02 19607.09 208.99 o 7 3 0 34135.13 35120.07 370.38 o 9 3 0 3191.83 2536.72 171.32 o 11 3 0 54906.86 53655.15 576.25 o 13 3 0 9840.56 9709.54 263.70 o 15 3 0 9111.79 8810.37 470.24 o 17 3 0 10861.04 11635.21 412.41 o 19 3 0 62.55 3.69 98.88 o 21 3 0 4049.16 4239.59 412.60 o 0 4 0 224545.56 229795.02 2491.15 o 2 4 0 35142.96 35558.16 265.97 o 4 4 0 30991.72 31531.67 287.06 o 6 4 0 63961.43 63411.13 558.32 o 8 4 0 5468.46 5916.78 201.80 o 10 4 0 36694.18 35186.02 409.77 o 12 4 0 31814.51 32459.63 605.06 o 14 4 0 3934.52 3412.75 297.25 o 16 4 0 19860.96 20532.96 546.44 o 18 4 0 3079.45 3180.41 266.64 o 20 4 0 349.40 343.20 167.04 o 1 5 0 57613.80 58778.83 431.38 o 3 5 0 43.18 95.86 19.26 o 5 5 0 31841.84 31390.77 306.75 o 7 5 0 10179.24 10401.17 189.02 o 9 5 0 5388.53 5338.18 154.41 o 11 5 0 34992.23 34839.59 608.67 o 13 5 0 2.28 -60.71 60.71 o 15 5 0 8071.23 8139.72 609.01 o 17 5 0 9433.96 9247.90 679.62 o 19 5 0 2506.22 2843.61 269.43 o 0 6 0 4849.44 5692.40 130.06 o 2 6 0 20314.01 21682.63 208.67 o 4 6 0 17054.65 17735.91 180.80 o 6 6 0 234.30 323.36 45.36 o 8 6 0 32.26 52.61 37.03 o 10 6 0 15218.22 15083.92 279.51 o 12 6 0 5281.69 5510.02 229.22 o 14 6 0 9347.54 9794.44 317.22 o 16 6 0 14651.25 14684.79 413.14 o 18 6 0 106.91 301.55 129.80 o 20 6 0 2323.76 3030.53 252.16 o 1 7 0 2757.62 3134.68 94.56 o 3 7 0 268.20 600.68 45.04 o 5 7 0 5564.76 5290.70 97.49 o 7 7 0 12689.03 13506.74 209.81 o 9 7 0 8792.85 9114.22 201.18 o 11 7 0 1830.80 1885.34 157.96 o 13 7 0 3952.31 3783.81 230.25 o 15 7 0 2819.14 2764.11 209.30 o 17 7 0 2288.98 2199.27 209.16 o 19 7 0 350.19 162.75 108.71 o 0 8 0 36677.26 37878.88 446.72 o 2 8 0 356.94 691.26 53.75 o 4 8 0 1150.09 1291.55 72.14 o 6 8 0 9739.93 9584.29 180.65 o 8 8 0 300.17 495.92 65.36 o 10 8 0 1891.59 1900.08 141.43 o 12 8 0 1062.36 1148.71 145.65 o 14 8 0 1248.85 1490.48 168.53 o 16 8 0 466.60 292.20 128.61 o 18 8 0 1570.74 1412.51 191.19 o 1 9 0 14.14 20.69 28.59 o 3 9 0 2070.71 2177.37 82.51 o 5 9 0 118.02 231.43 46.47 o 7 9 0 11137.93 11967.93 216.58 o 9 9 0 4969.34 4692.63 196.49 o 11 9 0 7053.74 6888.57 244.15 o 13 9 0 344.22 539.72 125.48 o 15 9 0 2089.78 2159.75 204.01 o 17 9 0 1732.10 1864.63 207.70 o 0 10 0 907.61 781.47 86.09 o 2 10 0 114.10 145.22 40.58 o 4 10 0 28.58 77.25 44.45 o 6 10 0 0.67 30.73 47.68 o 8 10 0 310.23 202.20 86.82 o 10 10 0 1543.88 1579.03 148.64 o 12 10 0 3178.98 3078.93 293.22 o 14 10 0 92.10 126.70 112.88 o 16 10 0 30.18 35.78 116.43 o 1 11 0 844.74 1003.30 69.52 o 3 11 0 433.40 604.57 68.71 o 5 11 0 647.00 719.48 76.49 o 7 11 0 387.76 562.96 87.25 o 9 11 0 8.63 236.83 94.37 o 11 11 0 5337.91 5620.75 243.96 o 13 11 0 0.88 55.07 115.08 o 15 11 0 3748.43 3959.76 273.60 o 0 12 0 4536.89 4410.05 172.51 o 2 12 0 55.60 93.11 50.71 o 4 12 0 2866.82 3062.92 140.64 o 6 12 0 1006.84 1312.95 135.59 o 8 12 0 1280.11 1402.39 166.23 o 10 12 0 4990.89 4787.49 235.19 o 12 12 0 2218.05 2059.69 186.31 o 14 12 0 5.76 -33.31 137.80 o 1 13 0 5838.43 5580.70 189.02 o 3 13 0 1355.53 1293.94 108.48 o 5 13 0 13401.35 12712.27 297.96 o 7 13 0 1113.61 1352.92 150.41 o 9 13 0 813.39 1157.70 160.54 o 11 13 0 8013.14 7867.01 298.68 o 13 13 0 192.60 372.76 143.60 o 0 14 0 2189.65 1904.62 201.75 o 2 14 0 241.81 233.11 72.17 o 4 14 0 5515.37 5201.47 204.16 o 6 14 0 2374.37 2270.04 178.62 o 8 14 0 788.18 538.39 127.18 o 10 14 0 3949.02 4276.37 246.30 o 12 14 0 2816.89 2752.79 254.73 o 1 15 0 9492.04 9325.13 279.08 o 3 15 0 665.15 641.38 126.16 o 5 15 0 3272.09 3342.10 190.10 o 7 15 0 293.30 380.05 106.37 o 9 15 0 4079.94 4726.79 307.68 o 0 16 0 23244.19 24352.47 647.10 o 2 16 0 4860.03 5346.26 257.23 o 4 16 0 9554.07 9359.82 318.97 o 6 16 0 14443.59 14694.18 406.63 o 8 16 0 366.13 404.86 136.43 o 1 17 0 9289.38 9364.80 389.41 o 3 17 0 1130.34 1033.15 161.88 o -21 1 1 956.30 1369.98 275.98 o -19 1 1 263.23 227.00 173.15 o -17 1 1 1.91 37.99 84.41 o -15 1 1 633.91 900.64 134.77 o -13 1 1 5310.54 4448.44 208.19 o -11 1 1 3901.20 4090.18 182.04 o -9 1 1 8090.87 6645.31 290.02 o -7 1 1 483.63 736.52 74.21 o -5 1 1 37770.98 39661.15 583.48 o -3 1 1 29726.05 31361.39 372.57 o -1 1 1 12947.02 2974.25 58.66 o 1 1 1 1681.95 1202.98 85.78 o 3 1 1 17837.52 19640.87 313.45 o 5 1 1 39750.64 43217.40 666.13 o 7 1 1 4847.84 5527.27 257.43 o 9 1 1 4891.13 5079.95 213.36 o 11 1 1 16185.00 15959.03 426.29 o 13 1 1 1520.15 1252.22 136.46 o 15 1 1 179.56 62.14 68.04 o 17 1 1 1087.30 913.72 267.18 o 19 1 1 515.71 590.73 213.90 o 21 1 1 18.67 192.63 185.79 o -20 2 1 101.13 324.42 188.93 o -18 2 1 2639.34 2915.53 242.79 o -16 2 1 1173.39 1348.93 173.52 o -14 2 1 20.76 125.86 69.46 o -12 2 1 4111.53 4315.64 195.80 o -10 2 1 2078.33 2021.35 130.04 o -8 2 1 23692.57 26061.64 602.91 o -6 2 1 22212.55 23053.86 576.46 o -4 2 1 1215.76 1242.52 65.61 o -2 2 1 449.86 476.64 50.51 o 0 2 1 7445.17 7787.74 79.81 o 2 2 1 291.43 440.64 20.25 o 4 2 1 20.91 -8.42 19.87 o 6 2 1 1.94 -4.52 35.63 o 8 2 1 4616.73 5089.03 168.21 o 10 2 1 91.58 -4.02 59.38 o 12 2 1 351.71 343.83 82.65 o 14 2 1 2542.76 2468.64 156.38 o 16 2 1 4122.04 4049.86 515.49 o 18 2 1 5464.55 6184.21 394.57 o 20 2 1 3123.93 3059.66 356.58 o -21 3 1 693.58 652.44 234.14 o -19 3 1 2667.01 2680.84 251.50 o -17 3 1 12266.19 12517.79 426.52 o -15 3 1 308.09 146.90 113.86 o -13 3 1 10640.86 11290.17 334.12 o -11 3 1 26494.24 26456.89 392.51 o -9 3 1 166.10 83.87 52.12 o -7 3 1 21415.39 20457.76 343.97 o -5 3 1 653.33 763.63 54.00 o -3 3 1 21104.65 23753.69 233.66 o -1 3 1 984.13 992.63 41.12 o 1 3 1 150262.55 156016.39 889.14 o 3 3 1 92658.49 95852.09 837.52 o 5 3 1 3118.31 2954.24 68.94 o 7 3 1 2717.25 3121.34 93.92 o 9 3 1 13200.31 14623.37 229.91 o 11 3 1 2259.03 2347.21 112.63 o 13 3 1 764.34 856.01 107.72 o 15 3 1 7397.61 7559.97 317.06 o 17 3 1 33.08 -64.55 84.87 o 19 3 1 2657.92 2757.86 422.68 o 21 3 1 1847.06 1833.47 317.30 o -20 4 1 231.84 137.34 125.34 o -18 4 1 2155.14 2589.97 246.21 o -16 4 1 1682.28 1870.62 205.04 o -14 4 1 4230.03 3709.66 236.51 o -12 4 1 35113.45 34115.95 593.10 o -10 4 1 4794.94 5014.49 133.13 o -8 4 1 46995.34 46908.25 496.84 o -6 4 1 39683.20 39523.11 357.99 o -4 4 1 47.65 166.30 47.51 o -2 4 1 17683.98 17108.21 175.04 o 0 4 1 43580.53 41841.95 429.09 o 2 4 1 1559.97 1677.54 53.02 o 4 4 1 64641.54 64674.66 495.23 o 6 4 1 5845.54 5538.44 95.70 o 8 4 1 935.73 998.18 83.93 o 10 4 1 27693.04 26911.47 343.81 o 12 4 1 4865.52 4677.82 238.22 o 14 4 1 5393.76 6260.72 287.83 o 16 4 1 6499.14 6498.90 317.22 o 18 4 1 306.41 76.62 128.45 o 20 4 1 1983.20 1944.35 309.58 o -19 5 1 5672.92 5766.89 346.52 o -17 5 1 4161.39 4382.98 394.74 o -15 5 1 922.86 1206.34 175.36 o -13 5 1 4948.83 4375.20 408.13 o -11 5 1 22308.43 22286.04 394.05 o -9 5 1 5233.00 5056.33 141.86 o -7 5 1 44262.82 44365.55 410.43 o -5 5 1 7871.08 7307.13 129.51 o -3 5 1 24687.89 24816.51 240.62 o -1 5 1 21540.29 20583.70 190.24 o 1 5 1 3473.58 3659.78 93.35 o 3 5 1 50882.99 49985.38 365.80 o 5 5 1 82239.32 82092.30 627.64 o 7 5 1 17187.82 17348.50 309.31 o 9 5 1 27080.05 27399.19 373.66 o 13 5 1 6814.38 6130.46 355.39 o 17 5 1 1779.03 1888.68 223.53 o 19 5 1 6713.73 7572.39 500.90 o -20 6 1 84.92 75.46 105.02 o -18 6 1 9062.61 8523.98 456.57 o -16 6 1 6675.35 6791.13 284.75 o -14 6 1 858.65 1029.17 140.74 o -12 6 1 43833.18 42778.54 920.36 o -10 6 1 13048.43 12699.56 256.65 o -8 6 1 15239.77 14969.65 219.42 o -6 6 1 48709.05 49805.80 451.19 o -4 6 1 7478.79 8911.20 119.91 o -2 6 1 866.10 537.08 38.52 o 0 6 1 4078.45 3883.80 81.61 o 2 6 1 2784.18 3602.77 81.53 o 4 6 1 50519.46 49719.50 521.80 o 6 6 1 3554.50 3403.23 96.05 o 8 6 1 13578.52 13299.66 226.72 o 10 6 1 19278.84 20368.75 535.70 o 12 6 1 42.23 82.02 69.22 o 14 6 1 12778.66 12193.34 356.34 o 16 6 1 6812.00 7043.19 295.99 o 18 6 1 2608.06 2694.60 229.79 o 20 6 1 9730.51 9643.08 385.47 o -19 7 1 5933.76 5350.12 416.79 o -17 7 1 10264.01 10464.11 367.94 o -15 7 1 3.14 -24.42 73.80 o -13 7 1 12658.54 12517.68 352.58 o -11 7 1 36170.85 34801.27 582.41 o -9 7 1 136.76 120.04 56.96 o -7 7 1 51131.84 51945.05 487.00 o -5 7 1 13205.86 13011.26 154.31 o -3 7 1 1259.56 1343.60 62.19 o -1 7 1 97818.27 98852.77 654.88 o 1 7 1 13265.10 13838.52 183.41 o 3 7 1 50415.78 50030.77 368.14 o 5 7 1 34839.90 35157.66 315.23 o 7 7 1 2.77 71.20 42.58 o 9 7 1 16962.21 16933.76 335.49 o 11 7 1 534.30 306.18 113.30 o 13 7 1 4084.43 4368.01 272.06 o 15 7 1 18089.73 17075.13 447.67 o 17 7 1 432.14 151.46 99.96 o 19 7 1 6752.51 7326.62 338.04 o -18 8 1 7991.22 8091.83 344.38 o -16 8 1 1474.92 1488.47 182.99 o -14 8 1 4134.47 3528.06 224.05 o -12 8 1 5642.99 5469.94 368.53 o -10 8 1 253.10 130.72 75.20 o -8 8 1 37659.22 36921.91 407.21 o -6 8 1 22048.29 21349.32 281.48 o -4 8 1 7295.17 7014.59 125.26 o -2 8 1 91128.92 89380.61 622.49 o 0 8 1 90293.87 91229.69 598.66 o 2 8 1 29202.40 30539.74 290.33 o 4 8 1 186478.42 184429.67 1133.05 o 6 8 1 17595.71 16320.53 238.52 o 8 8 1 35166.97 35803.13 518.44 o 10 8 1 25071.34 24581.98 438.58 o 12 8 1 8463.12 8376.20 297.78 o 14 8 1 3683.09 4155.53 263.17 o 16 8 1 6820.34 6558.08 448.15 o 18 8 1 13.45 -75.90 90.56 o -17 9 1 2298.47 2517.46 248.77 o -15 9 1 919.01 855.73 156.26 o -13 9 1 19272.37 18878.39 462.89 o -11 9 1 13480.58 13304.00 425.29 o -9 9 1 103.21 163.68 79.40 o -7 9 1 66558.38 66893.71 618.26 o -5 9 1 5087.59 4820.23 127.82 o -3 9 1 17536.24 17749.80 231.91 o -1 9 1 34761.50 33082.29 301.59 o 1 9 1 2305.77 2583.78 83.45 o 3 9 1 19591.50 18793.34 213.23 o 5 9 1 43749.97 43302.56 418.93 o 7 9 1 14215.31 14051.40 320.89 o 9 9 1 18092.45 18687.94 421.49 o 11 9 1 16423.54 16989.61 552.94 o 13 9 1 2976.75 3606.31 232.16 o 15 9 1 18538.47 18749.75 493.77 o 17 9 1 768.82 838.85 172.52 o -16 10 1 11376.16 11307.55 400.98 o -14 10 1 552.09 631.47 145.04 o -12 10 1 29057.69 27140.16 511.92 o -10 10 1 16190.56 16404.32 372.34 o -8 10 1 6633.91 6434.80 223.61 o -6 10 1 23356.76 23153.55 321.81 o -4 10 1 7966.05 7177.62 159.51 o -2 10 1 9053.82 8418.13 154.97 o 0 10 1 18036.80 17305.99 214.80 o 2 10 1 9334.37 8972.91 160.68 o 4 10 1 20066.34 18824.40 260.71 o 6 10 1 745.11 850.58 80.07 o 8 10 1 29662.56 27541.19 688.25 o 10 10 1 1835.55 2178.27 181.26 o 12 10 1 5041.27 4632.93 309.92 o 14 10 1 21351.71 21617.42 534.48 o 16 10 1 7114.17 6396.65 469.10 o -15 11 1 187.69 325.11 141.22 o -13 11 1 5997.94 6220.06 411.84 o -11 11 1 11460.62 11076.17 326.28 o -9 11 1 691.13 767.64 119.97 o -7 11 1 22236.37 22190.19 443.65 o -5 11 1 4772.31 4720.70 141.10 o -3 11 1 9066.82 8950.38 200.00 o -1 11 1 25761.57 25430.77 304.02 o 1 11 1 1764.38 1709.32 83.20 o 3 11 1 51013.55 49812.86 487.49 o 5 11 1 31522.89 30067.52 359.14 o 7 11 1 2834.10 2609.68 165.92 o 9 11 1 36317.85 36060.20 587.42 o 11 11 1 5245.28 5030.15 238.91 o 13 11 1 3099.72 3036.00 237.01 o 15 11 1 12924.10 14112.92 454.62 o -14 12 1 6252.41 5916.27 311.56 o -12 12 1 18866.77 18371.95 444.25 o -10 12 1 1920.93 1863.90 168.51 o -8 12 1 36319.16 34990.96 577.53 o -6 12 1 13732.58 13195.87 312.31 o -4 12 1 10441.80 10310.53 210.23 o -2 12 1 32217.84 31762.02 381.93 o 0 12 1 6083.81 6028.71 148.68 o 2 12 1 12.94 52.64 42.22 o 4 12 1 18559.91 19242.84 288.73 o 6 12 1 7994.02 7664.07 254.71 o 8 12 1 7226.01 7339.22 261.53 o 10 12 1 18580.92 19334.16 439.27 o 12 12 1 2440.09 2430.15 221.16 o 14 12 1 4822.55 4484.00 341.63 o -13 13 1 4357.98 4604.83 334.84 o -11 13 1 10540.73 10551.30 341.33 o -9 13 1 3789.05 3700.39 218.04 o -7 13 1 11282.13 11774.51 329.63 o -5 13 1 4970.18 4711.73 191.18 o -3 13 1 4058.92 4066.76 229.09 o -1 13 1 3006.78 3211.08 134.90 o 1 13 1 65.06 -10.14 50.03 o 3 13 1 7797.78 7781.80 190.89 o 5 13 1 19680.04 19664.35 375.17 o 7 13 1 6.51 32.20 71.65 o 9 13 1 14866.55 14714.65 387.36 o 11 13 1 3701.13 3764.59 232.26 o 13 13 1 3071.27 3933.45 279.71 o -12 14 1 5473.05 5862.16 394.52 o -10 14 1 2142.55 2439.84 200.52 o -8 14 1 2560.13 2846.31 202.25 o -6 14 1 6217.98 5990.35 246.40 o -4 14 1 873.65 942.62 118.07 o -2 14 1 7885.48 8044.92 219.54 o 0 14 1 1143.41 1402.11 128.93 o 2 14 1 564.85 577.49 102.00 o 4 14 1 6588.39 6364.02 223.08 o 6 14 1 292.23 233.74 87.21 o 8 14 1 4161.07 4181.87 241.67 o 10 14 1 4316.20 4353.01 249.63 o 12 14 1 1189.59 1226.05 175.16 o -9 15 1 293.93 334.23 140.80 o -7 15 1 4731.05 5619.85 266.53 o -5 15 1 1391.34 1502.88 146.93 o -3 15 1 2915.11 3355.35 202.65 o -1 15 1 10294.15 10348.91 283.81 o 1 15 1 888.57 1010.85 140.77 o 3 15 1 7439.03 7986.85 285.66 o 5 15 1 12705.43 12764.36 326.33 o 7 15 1 114.27 114.03 92.57 o 9 15 1 11134.50 10894.27 361.65 o -8 16 1 3094.87 3260.58 261.31 o -6 16 1 3932.37 3985.24 239.93 o -4 16 1 392.86 351.57 97.05 o -2 16 1 7107.86 7531.09 286.97 o 0 16 1 1571.67 1913.71 178.08 o 2 16 1 2123.44 2546.52 196.99 o 4 16 1 7427.69 8006.02 302.40 o 6 16 1 2388.92 2683.33 208.43 o -3 17 1 228.27 384.58 109.03 o -1 17 1 28.79 297.29 136.23 o 1 17 1 87.79 177.85 123.19 o 3 17 1 153.92 78.36 97.49 o -22 0 2 4626.12 5709.57 663.93 o -20 0 2 7694.43 7181.59 635.00 o -18 0 2 10239.92 9120.90 653.63 o -16 0 2 3025.40 2795.05 361.38 o -14 0 2 10783.34 11637.80 415.99 o -12 0 2 197.89 178.00 136.81 o -10 0 2 1277.60 1051.30 167.21 o -8 0 2 31072.44 28703.31 740.42 o -2 0 2 232960.64 168659.48 2870.97 o 0 0 2 277.59 -9.39 9.39 o 14 0 2 34309.43 35261.66 754.06 o 16 0 2 5253.73 4591.73 317.82 o 18 0 2 1738.85 2255.10 425.62 o 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