# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' xyh in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 570.89 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7515 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.1745 _cell_length_b 42.7451 _cell_length_c 10.7126 _cell_angle_alpha 90.000 _cell_angle_beta 90.765 _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 0 572.63 539.05 63.48 o 4 0 0 144079.47 139209.83 2040.91 o 6 0 0 5651.07 6532.88 375.46 o 8 0 0 46523.73 46050.09 1193.93 o 1 1 0 5521.52 5701.22 176.33 o 2 1 0 152402.70 148362.17 1464.34 o 3 1 0 85.08 171.83 82.13 o 4 1 0 67.97 164.20 51.57 o 5 1 0 1749.10 1853.60 145.57 o 6 1 0 60149.56 57697.27 898.88 o 7 1 0 445.72 448.40 145.82 o 8 1 0 652.62 999.65 275.63 o 9 1 0 716.09 569.04 267.45 o 1 2 0 897.07 939.20 34.97 o 2 2 0 727.30 914.19 68.01 o 3 2 0 740.87 857.73 67.01 o 4 2 0 1798.02 1955.45 129.98 o 5 2 0 1718.20 1870.19 147.54 o 6 2 0 17.61 265.73 121.15 o 7 2 0 384.15 600.26 151.65 o 8 2 0 403.34 425.00 201.43 o 9 2 0 744.49 1160.17 318.53 o 1 3 0 19802.13 20533.14 247.63 o 2 3 0 198034.08 191824.80 2162.60 o 3 3 0 5191.00 5172.13 141.66 o 4 3 0 0.39 -41.62 62.88 o 5 3 0 2052.86 2226.32 171.94 o 6 3 0 56327.37 53906.96 849.80 o 7 3 0 8750.75 8241.21 446.96 o 8 3 0 120.46 264.61 195.33 o 9 3 0 135.71 495.15 261.54 o 0 4 0 325920.13 279097.47 6891.15 o 1 4 0 20529.27 20840.74 252.95 o 2 4 0 1126.52 1293.30 70.09 o 3 4 0 13919.38 13894.59 255.15 o 4 4 0 123956.07 119766.92 1256.97 o 5 4 0 11946.60 11113.71 284.36 o 6 4 0 196.27 266.57 120.80 o 7 4 0 6774.05 7195.69 360.99 o 8 4 0 28887.18 27354.10 698.14 o 9 4 0 1944.43 2054.94 340.97 o 1 5 0 1484.56 1521.84 49.36 o 2 5 0 51829.29 52117.98 605.85 o 3 5 0 3660.86 3584.44 141.50 o 4 5 0 565.44 652.55 77.46 o 5 5 0 8564.09 8762.67 236.98 o 6 5 0 16141.84 16531.41 402.60 o 7 5 0 829.02 653.08 156.27 o 8 5 0 542.35 891.12 215.79 o 9 5 0 1989.53 2145.26 349.27 o 0 6 0 17466.72 17316.69 319.17 o 1 6 0 6049.99 6247.06 129.72 o 2 6 0 940.53 1132.39 62.18 o 3 6 0 2278.05 2466.09 98.97 o 4 6 0 8666.48 8702.37 240.84 o 5 6 0 4383.12 4434.92 168.69 o 6 6 0 1313.28 1555.82 159.54 o 7 6 0 8.59 96.32 150.24 o 8 6 0 1731.47 2169.36 258.50 o 9 6 0 1632.48 1546.13 462.50 o 1 7 0 10609.33 10705.05 159.49 o 2 7 0 72933.53 73842.29 830.34 o 3 7 0 61590.72 60595.34 789.43 o 4 7 0 79.20 39.74 59.17 o 5 7 0 20563.25 19806.18 360.18 o 6 7 0 32296.97 31371.24 584.20 o 7 7 0 10949.59 11151.18 565.00 o 8 7 0 63.31 307.48 190.36 o 9 7 0 3219.62 3391.57 343.87 o 0 8 0 131570.86 127516.74 1762.74 o 1 8 0 15177.78 15942.10 199.10 o 2 8 0 5280.31 5576.64 124.76 o 3 8 0 48886.97 48752.91 608.91 o 4 8 0 34821.65 33861.21 484.62 o 5 8 0 20203.21 19134.60 352.31 o 6 8 0 1015.68 1184.99 175.13 o 7 8 0 14438.70 13987.02 459.65 o 8 8 0 8098.55 8354.40 414.33 o 9 8 0 5267.59 5174.63 395.81 o 1 9 0 6377.97 6426.61 109.13 o 2 9 0 2223.63 2471.05 114.43 o 3 9 0 8923.82 8980.79 186.48 o 4 9 0 1857.32 1760.92 107.07 o 5 9 0 5673.44 5680.68 190.00 o 6 9 0 2416.00 3042.37 239.51 o 7 9 0 886.94 977.87 196.24 o 8 9 0 1210.72 998.74 224.60 o 9 9 0 1256.67 757.42 265.99 o 0 10 0 16083.07 17150.71 297.82 o 1 10 0 22056.03 23401.19 262.04 o 2 10 0 284.88 346.53 46.84 o 3 10 0 19481.27 19742.93 309.06 o 4 10 0 2765.03 2585.12 122.99 o 5 10 0 12645.92 12799.06 341.12 o 6 10 0 1131.09 1008.69 146.38 o 7 10 0 3425.16 3479.59 277.38 o 8 10 0 982.50 775.29 230.54 o 9 10 0 3210.80 3105.05 500.72 o 1 11 0 110891.67 111688.90 1118.57 o 2 11 0 3571.13 4233.46 100.66 o 3 11 0 97558.09 96731.69 1105.41 o 4 11 0 393.48 502.90 78.78 o 5 11 0 37536.25 36089.51 545.58 o 6 11 0 4722.30 4557.36 290.76 o 7 11 0 18757.49 18744.72 544.42 o 8 11 0 50.04 -86.21 237.95 o 9 11 0 7561.34 8024.77 557.21 o 0 12 0 26.89 60.06 43.72 o 1 12 0 28555.93 28931.49 339.82 o 2 12 0 3179.88 3643.14 122.33 o 3 12 0 63585.59 63667.79 709.04 o 4 12 0 1181.42 1480.69 129.16 o 5 12 0 25440.49 24677.24 422.63 o 6 12 0 193.30 144.97 137.08 o 7 12 0 12960.33 13858.43 470.49 o 8 12 0 176.31 51.82 192.03 o 9 12 0 7356.49 6353.70 454.22 o 1 13 0 4040.84 4249.95 142.25 o 2 13 0 1205.14 1369.15 80.44 o 3 13 0 2998.52 3137.38 104.92 o 4 13 0 1152.90 1270.01 124.65 o 5 13 0 471.60 774.50 105.22 o 6 13 0 119.52 98.63 136.99 o 7 13 0 192.38 376.98 182.98 o 8 13 0 1650.69 1545.47 254.97 o 9 13 0 22.34 387.90 260.06 o 0 14 0 218.77 200.57 51.72 o 1 14 0 53602.68 53949.05 585.80 o 2 14 0 553.26 719.09 56.46 o 3 14 0 41927.25 42056.68 505.77 o 4 14 0 3544.64 3668.93 153.57 o 5 14 0 21362.17 21356.73 388.45 o 6 14 0 1316.42 1358.73 190.59 o 7 14 0 8679.07 9406.14 405.84 o 8 14 0 296.69 414.41 203.30 o 9 14 0 4912.10 5151.67 460.95 o 1 15 0 96055.88 95101.96 980.22 o 2 15 0 40244.96 43319.38 501.60 o 3 15 0 127383.36 128003.15 1328.69 o 4 15 0 1500.39 1642.67 110.46 o 5 15 0 48934.82 46971.88 743.62 o 6 15 0 1884.96 1832.18 200.24 o 7 15 0 19201.17 19704.38 565.45 o 8 15 0 3.37 165.40 193.63 o 9 15 0 5951.48 6034.36 604.35 o 0 16 0 6184.47 5834.42 168.09 o 1 16 0 57000.72 56305.79 617.92 o 2 16 0 269.71 359.58 52.80 o 3 16 0 33128.81 32995.65 422.56 o 4 16 0 23415.03 22788.24 379.42 o 5 16 0 11648.59 11711.15 388.63 o 6 16 0 225.72 358.87 123.55 o 7 16 0 4838.92 4890.73 319.68 o 8 16 0 1634.22 1039.20 242.06 o 9 16 0 5149.10 5384.15 507.09 o 1 17 0 105.23 206.54 44.78 o 2 17 0 1602.59 1620.90 96.06 o 3 17 0 725.80 849.09 73.86 o 4 17 0 917.74 1032.28 100.66 o 5 17 0 2132.66 2683.27 180.07 o 6 17 0 17.64 55.30 115.47 o 7 17 0 6.07 82.82 160.84 o 8 17 0 1051.05 1069.84 267.35 o 9 17 0 290.74 244.44 261.70 o 0 18 0 25351.75 24334.60 442.72 o 1 18 0 48466.91 47418.86 541.65 o 2 18 0 1568.58 1839.48 114.04 o 3 18 0 25373.31 24790.49 347.36 o 4 18 0 37916.80 37567.29 543.19 o 5 18 0 11796.56 11848.75 328.81 o 6 18 0 548.63 516.33 135.80 o 7 18 0 8323.69 8238.14 392.26 o 8 18 0 5265.17 5234.31 370.20 o 9 18 0 2920.80 3201.30 408.56 o 1 19 0 40650.84 39689.14 472.08 o 2 19 0 69628.01 68026.21 755.53 o 3 19 0 28842.63 28070.55 383.04 o 4 19 0 1.54 69.59 86.59 o 5 19 0 17738.35 16620.44 387.56 o 6 19 0 23362.05 21943.32 503.36 o 7 19 0 12005.69 11406.16 665.08 o 8 19 0 41.39 387.24 200.69 o 0 20 0 15213.04 15327.68 355.48 o 1 20 0 13684.71 13811.35 222.10 o 2 20 0 118.17 194.56 55.72 o 3 20 0 3908.38 4136.96 132.35 o 4 20 0 23007.99 22365.39 432.49 o 5 20 0 3437.67 3151.61 195.63 o 6 20 0 42.49 204.86 128.12 o 7 20 0 393.63 360.96 183.79 o 8 20 0 2736.36 2891.59 330.06 o 1 21 0 2383.19 2479.14 98.16 o 2 21 0 12801.20 12810.64 266.63 o 3 21 0 396.18 330.73 83.52 o 4 21 0 237.89 461.45 107.00 o 5 21 0 2905.71 3156.95 197.16 o 6 21 0 2718.68 2420.47 226.11 o 7 21 0 5.55 -38.32 164.40 o 8 21 0 419.08 737.42 271.28 o 0 22 0 106059.74 106361.81 1577.63 o 1 22 0 13863.08 13544.07 214.38 o 2 22 0 93.29 186.42 59.26 o 3 22 0 10179.67 10403.38 210.68 o 4 22 0 53874.41 52551.04 792.43 o 5 22 0 2588.53 2700.11 189.57 o 6 22 0 706.80 972.92 159.57 o 7 22 0 2268.41 2882.02 277.77 o 8 22 0 12522.71 13264.30 586.13 o 1 23 0 6573.85 6744.41 156.74 o 2 23 0 94687.32 92884.47 1011.43 o 3 23 0 5215.94 5125.88 172.24 o 4 23 0 322.39 479.41 106.83 o 5 23 0 438.22 384.34 125.27 o 6 23 0 35948.18 33611.79 649.56 o 7 23 0 1554.12 1547.69 240.07 o 8 23 0 74.38 212.01 230.10 o 0 24 0 20293.24 22029.32 480.17 o 1 24 0 538.46 646.72 69.67 o 2 24 0 18.22 206.22 64.90 o 3 24 0 176.61 143.83 74.12 o 4 24 0 11241.43 11615.77 309.89 o 5 24 0 662.66 436.37 127.40 o 6 24 0 213.78 462.47 148.72 o 7 24 0 168.11 -104.60 174.63 o 8 24 0 1894.98 2012.90 357.60 o 1 25 0 99.26 134.72 57.61 o 2 25 0 26111.64 25512.81 370.17 o 3 25 0 39.10 60.78 72.26 o 4 25 0 363.63 509.54 124.79 o 5 25 0 190.68 154.11 114.73 o 6 25 0 7734.50 8103.00 460.50 o 7 25 0 385.63 347.50 198.79 o 8 25 0 77.99 0.31 215.70 o 0 26 0 106664.72 104821.86 1655.49 o 1 26 0 5190.19 5647.88 195.04 o 2 26 0 2309.76 2483.48 134.99 o 3 26 0 49.15 -14.74 83.30 o 4 26 0 58561.55 55886.13 846.93 o 5 26 0 2074.30 2104.99 218.61 o 6 26 0 803.26 1160.27 179.05 o 7 26 0 115.70 -115.84 177.65 o 8 26 0 15900.39 15005.79 751.30 o 1 27 0 11728.95 12081.61 230.62 o 2 27 0 54732.03 53597.47 656.20 o 3 27 0 150.97 290.28 95.76 o 4 27 0 691.35 936.35 163.27 o 5 27 0 1388.58 1510.78 172.84 o 6 27 0 18674.74 19210.01 479.04 o 7 27 0 750.80 830.09 219.85 o 8 27 0 9.74 90.16 283.93 o 0 28 0 1755.34 1913.42 163.69 o 1 28 0 25.54 185.04 66.19 o 2 28 0 50.56 196.66 72.14 o 3 28 0 456.11 428.46 105.16 o 4 28 0 1324.41 1543.18 156.84 o 5 28 0 394.20 617.10 138.29 o 6 28 0 191.96 384.50 152.21 o 7 28 0 858.74 908.91 250.19 o 8 28 0 68.12 184.81 274.83 o 1 29 0 4158.67 4464.06 149.13 o 2 29 0 24188.85 23655.37 397.61 o 3 29 0 4449.95 4128.53 199.57 o 4 29 0 34.54 310.53 116.02 o 5 29 0 617.03 577.67 141.60 o 6 29 0 8116.63 8298.77 423.89 o 7 29 0 2654.34 2596.38 322.61 o 8 29 0 67.65 188.45 292.74 o 0 30 0 48348.00 49471.74 868.07 o 1 30 0 11246.55 11494.70 234.94 o 2 30 0 173.85 502.35 85.50 o 3 30 0 11165.02 10706.34 300.12 o 4 30 0 41745.96 39604.77 749.16 o 5 30 0 8110.09 7615.25 333.51 o 6 30 0 184.26 81.46 160.69 o 7 30 0 3431.78 3719.53 558.57 o 8 30 0 8364.19 8146.43 599.13 o 1 31 0 11861.33 11672.36 258.80 o 2 31 0 22628.47 22405.83 426.45 o 3 31 0 2786.25 2955.00 202.39 o 4 31 0 223.39 275.96 131.30 o 5 31 0 4145.40 4200.59 270.67 o 6 31 0 6870.10 6680.64 348.55 o 7 31 0 1230.81 1243.33 286.87 o 0 32 0 103.43 332.22 138.26 o 1 32 0 390.07 745.70 111.54 o 2 32 0 149.03 429.31 102.30 o 3 32 0 122.35 142.59 115.86 o 4 32 0 72.24 246.48 130.49 o 5 32 0 796.59 640.38 169.67 o 6 32 0 588.89 770.37 194.69 o 7 32 0 53.46 91.52 233.22 o 1 33 0 14851.60 15017.04 341.03 o 2 33 0 16573.71 15829.97 411.84 o 3 33 0 11512.22 11962.96 356.32 o 4 33 0 5.93 236.08 136.77 o 5 33 0 5163.99 5407.78 307.15 o 6 33 0 5302.64 5766.45 624.02 o 7 33 0 4543.45 4483.83 575.54 o 0 34 0 16470.23 15999.40 618.29 o 1 34 0 22900.72 21867.18 432.48 o 2 34 0 277.93 367.68 119.66 o 3 34 0 19091.68 18874.15 421.29 o 4 34 0 12766.80 12779.13 396.42 o 5 34 0 12825.87 12990.57 435.78 o 6 34 0 345.05 496.51 187.43 o 7 34 0 5000.02 6062.38 549.99 o 1 35 0 8416.68 8932.13 333.48 o 2 35 0 3765.85 3773.68 221.28 o 3 35 0 4241.71 4078.53 338.12 o 4 35 0 508.26 780.00 191.54 o 5 35 0 2379.36 2569.45 287.87 o 6 35 0 1218.57 880.58 316.60 o 7 35 0 1417.73 1533.44 507.56 o 0 36 0 95.69 532.11 168.19 o 1 36 0 3463.31 4460.29 237.66 o 2 36 0 62.79 -114.94 151.26 o 3 36 0 1399.93 1544.27 236.98 o 4 36 0 213.42 438.96 174.98 o 5 36 0 1637.11 1297.45 252.22 o 6 36 0 297.69 383.85 229.17 o 7 36 0 126.96 165.78 469.98 o 1 37 0 23562.81 22908.97 515.91 o 2 37 0 1028.11 626.33 142.76 o 3 37 0 17842.09 17871.92 666.36 o 4 37 0 48.29 132.64 170.21 o 5 37 0 7236.29 7827.82 431.11 o 6 37 0 766.65 470.92 348.68 o 7 37 0 5757.25 4809.94 472.79 o 0 38 0 702.91 200.48 267.80 o 1 38 0 21633.95 21829.10 506.80 o 2 38 0 147.23 52.77 123.22 o 3 38 0 12704.00 13362.24 483.41 o 4 38 0 97.15 368.05 159.97 o 5 38 0 11641.15 11629.81 513.62 o 6 38 0 34.21 197.30 218.34 o 7 38 0 4130.72 4468.73 666.68 o 1 39 0 1427.68 1994.15 257.97 o 2 39 0 328.29 119.89 126.75 o 3 39 0 2422.86 2036.66 245.16 o 4 39 0 15.78 -165.63 165.63 o 5 39 0 2008.07 2349.40 294.49 o 6 39 0 20.72 -107.81 195.42 o 0 40 0 357.30 543.09 236.89 o 1 40 0 5302.24 5444.57 286.33 o 2 40 0 61.65 93.50 128.84 o 3 40 0 2112.90 2807.04 283.24 o 4 40 0 90.33 48.18 183.45 o 5 40 0 1983.96 2260.43 338.31 o 6 40 0 264.47 281.88 290.07 o 1 41 0 8581.54 9012.95 342.20 o 2 41 0 4010.53 4618.59 366.62 o 3 41 0 9490.44 9585.49 444.79 o 4 41 0 4.52 148.42 196.98 o 5 41 0 8070.25 8432.48 533.00 o 6 41 0 1985.28 2155.49 279.72 o 0 42 0 4802.66 5170.58 844.47 o 1 42 0 5995.69 6070.64 297.07 o 2 42 0 1096.08 809.39 196.01 o 3 42 0 3897.34 4583.40 347.53 o 4 42 0 3537.93 3883.19 343.53 o 5 42 0 2855.80 2784.51 326.19 o 6 42 0 199.02 -179.70 261.56 o 1 43 0 44.75 304.54 147.84 o 2 43 0 89.74 157.95 177.53 o 3 43 0 206.80 225.31 192.35 o 4 43 0 237.44 320.63 301.94 o 5 43 0 19.83 356.03 228.05 o 6 43 0 21.45 -255.04 255.04 o 0 44 0 3496.88 3863.72 427.55 o 1 44 0 1771.03 2025.42 212.12 o 2 44 0 307.93 497.30 193.66 o 3 44 0 1984.87 2772.25 313.01 o 4 44 0 2888.82 3404.13 353.78 o 5 44 0 841.44 750.41 247.86 o 6 44 0 45.74 -68.74 410.47 o 1 45 0 4558.77 4388.64 324.82 o 2 45 0 8976.34 10015.03 580.57 o 3 45 0 2619.99 2871.12 301.37 o 4 45 0 34.40 233.20 213.38 o 5 45 0 1090.65 610.58 260.84 o 0 46 0 4644.18 5733.01 519.86 o 1 46 0 1368.68 1326.21 228.96 o 2 46 0 3.14 18.85 180.52 o 3 46 0 851.53 594.48 217.92 o 4 46 0 2984.23 3265.23 376.29 o 5 46 0 1377.24 1231.02 285.85 o 1 47 0 8.09 82.61 180.11 o 2 47 0 28.19 -20.20 184.30 o 3 47 0 48.13 -133.55 189.98 o 4 47 0 3.04 -163.07 237.90 o 5 47 0 60.51 21.28 236.01 o 0 48 0 7857.89 8535.21 618.56 o 1 48 0 452.67 474.07 244.53 o 2 48 0 3.90 405.21 294.32 o 3 48 0 488.04 456.01 226.46 o 4 48 0 5329.19 5453.52 418.46 o 5 48 0 142.14 414.94 291.77 o 1 49 0 309.74 184.35 206.72 o 2 49 0 10934.88 11563.09 1249.20 o 3 49 0 250.76 206.70 211.39 o 4 49 0 0.74 69.24 230.87 o 0 50 0 4299.23 4008.81 488.10 o 1 50 0 1.88 -16.52 198.73 o 2 50 0 34.75 322.37 254.74 o 3 50 0 21.47 92.40 221.86 o 4 50 0 1932.81 2304.74 328.53 o 1 51 0 39.30 -38.23 181.76 o 2 51 0 843.33 870.83 316.73 o 3 51 0 102.89 126.41 223.32 o 4 51 0 2.70 157.76 291.35 o 0 52 0 6926.80 8573.82 1225.52 o 1 52 0 228.36 472.92 229.02 o 2 52 0 5.27 197.28 266.32 o 3 52 0 10.64 333.60 281.77 o 1 53 0 312.78 55.91 265.44 o 2 53 0 6526.68 7238.06 558.22 o 3 53 0 180.39 304.77 297.27 o 0 54 0 716.31 381.65 400.17 o 1 54 0 25.39 51.49 277.76 o 2 54 0 4.74 334.85 357.73 o 1 55 0 178.36 1.82 280.83 o 2 55 0 1112.96 1573.16 651.47 o 0 56 0 3874.02 4529.94 1621.27 o 1 56 0 965.74 624.46 319.48 o -9 0 1 1309.12 1268.41 438.80 o -7 0 1 754.17 533.87 215.87 o -5 0 1 6589.17 6934.91 335.58 o -3 0 1 757.72 735.71 121.07 o -1 0 1 1278.98 1445.08 65.08 o 1 0 1 2574.96 2566.36 85.21 o 3 0 1 102555.67 105769.70 1556.71 o 5 0 1 1782.04 1525.15 204.47 o 7 0 1 11480.55 10735.50 505.56 o 9 0 1 1354.68 1877.26 579.66 o -9 1 1 41.57 -88.26 233.80 o -8 1 1 17861.86 18276.63 1576.92 o -7 1 1 750.79 820.22 157.94 o -6 1 1 14428.17 14697.82 375.48 o -5 1 1 15.81 -80.22 80.22 o -4 1 1 44187.42 43918.23 528.89 o -3 1 1 26802.31 28747.51 355.40 o -2 1 1 50775.09 50764.77 544.74 o -1 1 1 2658.16 2743.85 62.14 o 0 1 1 181838.13 159967.55 2226.29 o 1 1 1 3589.56 3947.71 124.36 o 2 1 1 36876.50 36939.61 419.74 o 3 1 1 6287.90 6615.03 140.65 o 4 1 1 43734.53 43277.30 531.72 o 5 1 1 14779.82 14369.77 351.71 o 6 1 1 6010.30 6337.49 263.46 o 7 1 1 70.57 117.65 127.49 o 8 1 1 12223.27 11935.69 412.42 o 9 1 1 4286.97 5027.16 575.88 o -9 2 1 1.94 -211.35 247.23 o -8 2 1 11926.00 12453.45 582.11 o -7 2 1 4504.07 4887.17 261.19 o -6 2 1 78267.63 75394.84 1094.89 o -5 2 1 664.53 403.79 119.97 o 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