# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' pfi-1-3 in R -3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2476.70 _exptl_crystal_F_000 3225.00 _reflns_d_resolution_high 0.6672 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' '-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 15.8296 _cell_length_b 15.8296 _cell_length_c 10.7833 _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 -1 2 0 147210.66 153886.83 2079.65 o 0 3 0 32261.38 30167.21 530.79 o -2 4 0 59510.82 54522.38 874.78 o -4 5 0 21339.03 17168.17 425.08 o -1 5 0 135950.48 124446.62 3134.53 o -3 6 0 9819.57 7618.23 380.28 o 0 6 0 50576.26 43469.44 740.04 o -2 7 0 16384.75 15852.26 444.05 o -7 8 0 123042.83 118437.05 1668.43 o -4 8 0 43907.06 39929.76 527.72 o -1 8 0 24660.13 24024.73 519.39 o -6 9 0 144708.86 138689.06 2815.41 o -3 9 0 54882.61 53765.11 407.00 o 0 9 0 1007.69 893.72 264.64 o -8 10 0 11646.51 12344.09 320.23 o -5 10 0 1779.77 52584.90 20061.64 o -2 10 0 129.20 340.63 262.20 o -10 11 0 76796.53 75910.85 1516.70 o -7 11 0 102.85 167.13 248.95 o -4 11 0 6073.19 5057.26 266.06 o -1 11 0 114.51 396.54 252.36 o -9 12 0 3437.46 3101.60 224.44 o -6 12 0 70124.54 70008.88 1220.99 o -3 12 0 1276845.88 1317636.38 41473.58 o 0 12 0 2109.73 2591.54 225.30 o -11 13 0 3247.15 2835.46 273.82 o -8 13 0 1277.12 1906.29 278.52 o -5 13 0 18069.15 16831.48 326.21 o -2 13 0 30487.95 29388.38 721.90 o -13 14 0 14958.41 16208.53 309.53 o -10 14 0 757584.69 760825.69 15541.85 o -7 14 0 3987.63 4428.34 242.12 o -4 14 0 76065.48 78121.35 1744.53 o -1 14 0 1078.65 1694.71 207.94 o -12 15 0 25641.41 25653.53 571.15 o -9 15 0 301.09 771.67 314.03 o -6 15 0 3241.34 3335.97 231.51 o -3 15 0 38191.57 43565.00 1820.22 o 0 15 0 394.21 1031.46 217.48 o -14 16 0 1559.22 1612.98 217.37 o -11 16 0 49873.70 49361.36 1411.39 o -8 16 0 23896.22 26834.18 770.74 o -5 16 0 13772.36 16310.33 530.83 o -2 16 0 3137.43 3362.97 226.97 o -16 17 0 3337.95 3628.59 221.90 o -13 17 0 40773.08 42203.21 1215.79 o -10 17 0 5331.12 5547.44 273.38 o -7 17 0 735.16 944.59 221.10 o -4 17 0 25194.56 25720.11 590.46 o -1 17 0 174877.31 180423.80 3844.92 o -15 18 0 16300.95 17867.28 634.02 o -12 18 0 12203.33 13655.40 291.91 o -9 18 0 545.51 342.37 218.90 o -6 18 0 1863.64 1882.23 274.22 o -3 18 0 347.66 608.97 248.88 o 0 18 0 6991.53 6839.06 605.16 o -17 19 0 198.03 126.18 212.13 o -14 19 0 4860.70 5355.93 213.51 o -11 19 0 19181.73 20506.36 613.06 o -8 19 0 175464.02 186124.39 5569.75 o -5 19 0 2501.39 2338.46 249.37 o -2 19 0 11197.91 10542.70 905.09 o -19 20 0 1680.09 1083.26 219.00 o -16 20 0 60.12 193.33 191.96 o -13 20 0 369.88 740.90 239.41 o -10 20 0 1038.77 1095.02 249.52 o -7 20 0 242.58 293.56 263.71 o -4 20 0 95.73 156.75 233.84 o -1 20 0 31966.89 28365.72 3670.99 o -18 21 0 6450.25 5109.65 840.12 o -15 21 0 73009.37 77053.77 6132.90 o -12 21 0 357.40 610.29 211.76 o -9 21 0 17999.73 17444.28 1727.30 o -6 21 0 2168.77 1819.02 393.26 o -3 21 0 9898.30 7308.63 613.86 o -17 22 0 925.40 773.20 234.66 o -14 22 0 2309.97 1265.06 288.94 o -11 22 0 10653.99 8941.52 922.37 o -8 22 0 15348.57 13910.91 1159.86 o -5 22 0 94.39 11.67 243.37 o -16 23 0 7037.87 4383.22 510.48 o -13 23 0 5774.45 4102.45 588.03 o -10 23 0 17407.42 13414.89 1177.50 o -7 23 0 839.33 203.45 254.83 o -1 1 1 40680.48 43735.97 806.60 o -3 2 1 13397.42 12688.75 389.63 o 0 2 1 63166.24 59638.59 544.73 o -5 3 1 8623.42 7739.73 347.21 o -2 3 1 102385.83 100326.77 1563.42 o 1 3 1 221247.88 211400.58 2354.49 o -7 4 1 2685.04 3209.73 520.50 o -4 4 1 414.56 4312.26 1349.26 o -1 4 1 417998.19 417207.97 7617.78 o 2 4 1 3717.70 2864.69 329.27 o -9 5 1 153327.67 142556.75 1676.00 o -6 5 1 1.34 201.95 268.74 o -3 5 1 360929.22 358002.00 6918.65 o 0 5 1 504654.88 486892.06 5829.24 o 3 5 1 8989.63 8718.33 368.98 o -11 6 1 9438.96 9308.83 249.67 o -8 6 1 261919.69 250067.50 3067.52 o -5 6 1 20173.04 17569.88 337.05 o -2 6 1 577528.38 564174.44 13026.40 o 1 6 1 20490.01 18366.09 303.80 o 4 6 1 18968.07 17298.71 358.57 o -13 7 1 25672.21 28638.59 626.18 o -10 7 1 556495.50 544389.44 7791.15 o -7 7 1 48804.47 44055.22 859.17 o -4 7 1 79.37 663.01 321.65 o -1 7 1 3091.15 4019.12 299.99 o 2 7 1 17746.51 19069.07 319.32 o 5 7 1 1638.50 2109.85 259.10 o -15 8 1 109377.64 113237.71 2577.71 o -12 8 1 179.82 345.99 216.61 o -9 8 1 357410.88 342162.75 5436.95 o -6 8 1 26036.66 25116.43 666.38 o -3 8 1 4385.09 3226.80 270.99 o 0 8 1 15198.38 16563.75 278.81 o 3 8 1 62439.77 55290.77 1154.08 o 6 8 1 6538.76 8022.19 445.90 o -17 9 1 237063.91 254948.16 6948.48 o -14 9 1 3229.08 4279.35 261.24 o -11 9 1 14237.87 14760.53 268.44 o -8 9 1 7800.17 7031.43 250.75 o -5 9 1 31341.31 34667.26 792.44 o -2 9 1 614.20 1167.62 286.79 o 1 9 1 202211.25 200969.61 3011.40 o 4 9 1 97.92 355.74 233.24 o 7 9 1 63527.43 66585.13 1777.89 o -19 10 1 5604.33 5946.15 213.53 o -16 10 1 64617.74 65476.56 1882.97 o -13 10 1 1251.67 1384.27 201.21 o -10 10 1 539.38 813.43 249.09 o -7 10 1 410.00 6857.46 2706.04 o -4 10 1 2036.98 1636.34 257.93 o -1 10 1 34977.23 33328.53 642.21 o 2 10 1 364479.78 361441.06 7396.88 o 5 10 1 7.09 224.83 209.93 o 8 10 1 12042.25 11803.37 382.84 o -21 11 1 4564.66 3955.92 229.51 o -18 11 1 9121.44 8914.59 268.89 o -15 11 1 20640.09 20406.29 471.84 o -12 11 1 24040.68 25358.11 504.15 o -9 11 1 369.67 598.26 252.98 o -6 11 1 200903.95 204467.28 4238.32 o -3 11 1 8596.92 8291.81 294.63 o 0 11 1 317640.94 318068.88 5779.37 o 3 11 1 0.15 -179.42 244.29 o 6 11 1 10314.21 10723.85 239.15 o 9 11 1 7920.43 9512.61 278.30 o -23 12 1 3499.48 3518.71 457.93 o -20 12 1 1844.20 2449.20 285.25 o -17 12 1 743.99 1590.16 241.93 o -14 12 1 1781.39 2170.48 232.10 o -11 12 1 16671.05 18319.91 312.29 o -8 12 1 220084.70 214081.31 5279.43 o -5 12 1 159418.59 162485.52 3731.24 o -2 12 1 1059.03 1195.03 245.73 o 1 12 1 25194.05 26427.32 594.78 o 4 12 1 28953.31 31120.12 603.53 o 7 12 1 46.37 336.18 241.87 o 10 12 1 27253.77 25046.63 664.48 o -22 13 1 10493.37 8349.91 784.07 o -19 13 1 12419.88 14355.57 375.11 o -16 13 1 1500.39 1213.42 194.72 o -13 13 1 108363.36 112755.88 2108.34 o -10 13 1 3482.10 3484.77 240.56 o -7 13 1 402172.81 403843.50 18007.23 o -4 13 1 7620.20 8069.75 259.67 o -1 13 1 314.12 2959.73 1021.42 o 2 13 1 19597.60 20882.88 289.51 o 5 13 1 4418.68 3753.49 224.28 o 8 13 1 8049.85 8329.35 347.35 o -21 14 1 1574.17 2163.78 254.98 o -18 14 1 15802.39 19428.91 381.25 o -15 14 1 198736.14 207599.13 2780.88 o -12 14 1 10799.00 9765.57 231.69 o -9 14 1 17851.63 18507.90 471.86 o -6 14 1 4528.73 5447.41 254.29 o -3 14 1 50216.17 56768.10 1168.85 o 0 14 1 771.59 1208.02 227.15 o 3 14 1 67789.18 70983.81 996.17 o 6 14 1 5.73 403.46 240.68 o 9 14 1 11311.07 9054.60 516.00 o -23 15 1 744.39 500.95 286.39 o -20 15 1 35210.11 36450.89 2153.11 o -17 15 1 1126.03 1716.74 255.65 o -14 15 1 151645.77 158580.81 2615.96 o -11 15 1 2415.16 2989.69 257.46 o -8 15 1 2765.78 3890.81 247.57 o -5 15 1 29386.83 32971.46 945.35 o -2 15 1 216.98 371.37 231.17 o 1 15 1 294.41 1094.59 336.13 o 4 15 1 93048.50 97468.01 1852.01 o 7 15 1 562.08 277.46 211.89 o -22 16 1 60608.19 51348.40 3988.32 o -19 16 1 137.64 374.32 219.19 o -16 16 1 23428.46 24252.99 474.77 o -13 16 1 4130.96 4302.50 203.96 o -10 16 1 28291.05 30775.55 957.48 o -7 16 1 1180.98 1888.49 230.62 o -4 16 1 93402.02 101843.05 2447.12 o -1 16 1 3546.54 3760.38 234.27 o 2 16 1 74599.45 78002.97 1569.98 o 5 16 1 2199.78 1692.72 203.64 o -21 17 1 19417.41 18512.07 1495.46 o -18 17 1 1482.36 2194.97 347.64 o -15 17 1 942.30 1948.76 435.53 o -12 17 1 16990.09 18593.44 590.99 o -9 17 1 4356.20 4918.16 335.73 o -6 17 1 19142.77 20714.31 611.94 o -3 17 1 79333.18 82548.92 1447.37 o 0 17 1 367.98 480.13 226.04 o 3 17 1 15151.24 13759.96 1010.66 o -20 18 1 8970.92 6982.21 578.07 o -17 18 1 7770.74 8474.73 589.61 o -14 18 1 140.26 397.84 207.70 o -11 18 1 66043.17 68980.46 2167.88 o -8 18 1 5732.19 5945.14 205.70 o -5 18 1 151401.44 161525.02 3234.63 o -2 18 1 255.91 647.81 215.85 o 1 18 1 52.33 226.26 220.44 o 4 18 1 1846.77 909.18 277.67 o -19 19 1 3309.91 2537.39 281.65 o -16 19 1 9761.39 11212.51 846.56 o -13 19 1 50132.98 49965.76 1334.59 o -10 19 1 20032.83 21829.68 695.27 o -7 19 1 4364.00 4197.22 220.58 o -4 19 1 13480.24 13564.17 312.82 o -1 19 1 20834.54 24043.96 1535.31 o 2 19 1 2257.66 1430.97 302.58 o -18 20 1 26675.65 25191.38 2171.97 o -15 20 1 940.05 1301.21 253.55 o -12 20 1 103987.29 110413.81 3970.65 o -9 20 1 1354.30 1825.81 238.70 o -6 20 1 4579.90 4933.61 398.88 o -3 20 1 9904.98 10725.48 833.79 o 0 20 1 55.73 288.00 247.37 o -17 21 1 920.35 513.16 229.88 o -14 21 1 11606.96 9661.83 1180.67 o -11 21 1 652.74 324.35 216.27 o -8 21 1 15353.16 17162.76 1419.05 o -5 21 1 4476.76 4681.86 253.70 o -2 21 1 26289.71 21903.14 2257.75 o -16 22 1 118.99 15.46 255.57 o -13 22 1 6039.74 5192.77 609.98 o -10 22 1 16670.05 15703.92 1981.79 o -7 22 1 419.20 342.02 235.91 o -4 22 1 2.69 408.38 267.50 o -15 23 1 3004.96 2072.82 504.82 o -12 23 1 1483.64 682.08 237.20 o -9 23 1 25505.51 20842.56 1645.19 o 0 1 2 14844.09 12405.92 414.49 o -2 2 2 80467.26 77862.36 1014.08 o 1 2 2 44664.02 41994.18 427.71 o -4 3 2 6134025.00 6189039.00 15907.42 o -1 3 2 101083.30 96087.94 1663.28 o 2 3 2 128952.41 118538.33 911.62 o -6 4 2 118402.14 110423.40 1628.81 o -3 4 2 23500.55 21411.44 374.85 o 0 4 2 177601.39 168627.88 2586.58 o 3 4 2 1959.83 3336.34 278.62 o -8 5 2 26352.53 22827.50 390.97 o -5 5 2 148719.41 141877.75 1309.30 o -2 5 2 229028.75 220652.06 4677.21 o 1 5 2 4799.89 4210.93 281.49 o 4 5 2 13822.23 11880.35 312.22 o -10 6 2 5210.34 6286.97 238.86 o -7 6 2 4290.25 4428.99 249.85 o -4 6 2 484.76 676.76 276.85 o -1 6 2 158.26 723.82 246.42 o 2 6 2 23014.62 20831.31 282.89 o 5 6 2 1696754.75 1741692.63 58804.34 o -12 7 2 19212.93 18483.70 304.16 o -9 7 2 215785.91 201209.39 3989.00 o -6 7 2 1582.10 1315.73 268.90 o -3 7 2 22183.43 18821.04 421.92 o 0 7 2 21330.68 17725.09 293.35 o 3 7 2 16861.81 15023.60 369.48 o 6 7 2 69684.05 68706.36 1227.97 o -14 8 2 10945.13 11111.49 236.80 o -11 8 2 9038.49 9529.86 264.35 o -8 8 2 4586.18 3987.85 238.56 o -5 8 2 16991.33 15540.10 467.00 o 1 8 2 3391.99 3354.78 322.73 o 4 8 2 48604.51 46648.58 821.81 o 7 8 2 3448.94 4502.44 351.95 o -16 9 2 65875.92 65993.49 1484.43 o -13 9 2 3395.79 4504.83 420.82 o -10 9 2 11797.88 10221.74 252.51 o -7 9 2 9091.22 8755.38 454.20 o -4 9 2 50210.40 47382.30 840.90 o -1 9 2 49948.83 46988.75 805.30 o 2 9 2 81877.01 77464.48 1095.26 o 5 9 2 30680.54 31665.20 394.44 o 8 9 2 6841.36 7683.05 214.04 o -18 10 2 5720.98 5912.18 226.98 o -15 10 2 5935.33 5291.68 256.53 o -12 10 2 43.37 284.68 216.82 o -9 10 2 1701740.50 1733847.38 51417.90 o -6 10 2 7921.40 7094.61 256.09 o -3 10 2 140443.70 130602.96 6365.65 o 0 10 2 28835.67 28690.08 806.20 o 3 10 2 541.84 978.49 244.23 o 6 10 2 6233.71 6030.31 214.05 o 9 10 2 635.88 853.39 240.93 o -20 11 2 4299.71 5100.36 231.90 o -17 11 2 2362.97 2841.23 245.74 o -14 11 2 3986.90 4734.44 661.48 o -11 11 2 52720.21 52002.36 563.33 o -8 11 2 669.82 929.19 241.96 o -5 11 2 3579.80 3724.29 238.84 o -2 11 2 27535.38 28615.43 651.14 o 1 11 2 9589.67 11049.03 269.15 o 4 11 2 12291.12 13437.03 250.32 o 7 11 2 231788.95 240507.55 6428.89 o 10 11 2 6367.19 5760.92 273.40 o -22 12 2 2034.01 1191.67 240.20 o -19 12 2 4331.58 4738.42 246.88 o -16 12 2 389389.66 407911.41 8218.19 o -13 12 2 2021.92 2359.67 238.35 o -10 12 2 78105.12 77672.66 1822.50 o -7 12 2 114392.77 112068.71 2780.81 o -4 12 2 5878.34 7950.56 411.75 o -1 12 2 3024.38 2718.26 213.06 o 2 12 2 437.95 1053.97 208.36 o 5 12 2 3582.94 3311.40 231.96 o 8 12 2 15818.46 16504.38 395.36 o 11 12 2 9895.75 8465.40 578.89 o -21 13 2 2921.79 2280.67 240.53 o -18 13 2 21196.36 22968.27 343.58 o -15 13 2 4550.23 4966.27 216.61 o -12 13 2 25307.70 26227.03 488.04 o -9 13 2 318.55 447.91 260.82 o -6 13 2 496.04 790.24 212.13 o -3 13 2 19205.67 18509.91 412.03 o 0 13 2 560856.88 574367.81 11000.60 o 3 13 2 324.01 483.36 216.88 o 6 13 2 6541.55 7652.57 225.51 o 9 13 2 12200.24 12206.54 255.04 o -23 14 2 45300.88 42219.32 6437.69 o -20 14 2 14451.15 14389.64 530.89 o -17 14 2 7445.07 8494.49 227.43 o -14 14 2 68471.19 68345.27 1036.61 o -11 14 2 6453.33 7200.24 249.08 o -8 14 2 55.88 342.55 208.61 o -5 14 2 51.80 1721.62 582.11 o -2 14 2 6029.46 5555.89 225.10 o 1 14 2 19909.41 19288.96 381.09 o 4 14 2 20495.96 20798.08 251.93 o 7 14 2 25955.83 26671.60 685.52 o -22 15 2 1289.05 1017.00 294.78 o -19 15 2 27560.44 28459.76 558.75 o -16 15 2 4593.46 4729.50 217.52 o -13 15 2 3641.18 4135.22 206.39 o -10 15 2 13620.52 14110.20 558.81 o -7 15 2 565054.13 583715.19 19432.48 o -4 15 2 1099.45 966.33 224.14 o -1 15 2 38287.47 40596.23 776.74 o 2 15 2 647.65 871.45 214.55 o 5 15 2 13.89 145.30 245.15 o 8 15 2 5032.11 3207.26 309.68 o -21 16 2 12429.08 11484.20 975.31 o -18 16 2 94.29 516.11 231.88 o -15 16 2 69.99 577.95 238.00 o -12 16 2 801.37 520.60 253.49 o -9 16 2 7275.89 6840.20 200.92 o -6 16 2 3233.42 3664.51 205.64 o -3 16 2 2844.19 3179.31 227.57 o 0 16 2 46247.30 49536.41 791.46 o 3 16 2 2924.98 3085.76 316.57 o 6 16 2 3095.77 2799.09 354.25 o -20 17 2 4292.57 2674.73 359.48 o -17 17 2 3411.14 3947.33 259.51 o -14 17 2 235476.41 241446.94 4354.93 o -11 17 2 21.53 174.12 201.80 o -8 17 2 51718.73 52530.61 2078.90 o -5 17 2 13443.99 14804.42 343.31 o -2 17 2 8654.06 9719.87 252.83 o 1 17 2 3473.03 3635.55 228.24 o 4 17 2 4906.54 3762.92 410.76 o -22 18 2 9.18 201.75 264.97 o -19 18 2 797.28 562.41 245.92 o -16 18 2 4731.64 5292.66 256.47 o -13 18 2 1074.79 876.08 246.52 o -10 18 2 12430.46 13059.70 596.65 o -7 18 2 18862.70 21093.17 640.08 o -4 18 2 1380.04 1549.15 212.80 o -1 18 2 3837.41 3871.78 232.60 o 2 18 2 51223.50 45650.51 3598.32 o -21 19 2 45667.20 36459.95 3260.92 o -18 19 2 4330.02 3236.77 383.66 o -15 19 2 18571.49 18143.24 1164.10 o -12 19 2 24734.78 27349.69 930.94 o -9 19 2 20886.09 23062.55 1024.03 o -6 19 2 41.45 87.51 235.48 o -3 19 2 1747.93 2051.68 225.07 o 0 19 2 611.05 456.74 255.20 o -20 20 2 1853.15 1034.51 257.10 o -17 20 2 29288.44 25356.87 3209.30 o -14 20 2 332.29 396.85 252.80 o -11 20 2 1026.21 957.91 216.05 o -8 20 2 5973.02 5767.51 416.34 o -5 20 2 73734.47 74721.98 1295.64 o -2 20 2 93.92 146.06 245.87 o -19 21 2 7955.75 5383.01 975.87 o -16 21 2 9015.06 7426.07 1108.65 o -13 21 2 509.18 264.65 234.66 o -10 21 2 28.23 210.87 200.85 o -7 21 2 29.06 37.00 229.41 o -4 21 2 633.56 519.95 218.89 o -18 22 2 4761.51 1892.80 752.15 o -15 22 2 6678.85 3938.35 931.54 o -12 22 2 53421.77 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