# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2 _shelx_title '' _shelx_refln_list_code 4 _shelx_F_calc_maximum 672.74 _exptl_crystal_F_000 2448.00 _reflns_d_resolution_high 0.8774 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 20.6650 _cell_length_b 11.3350 _cell_length_c 17.3470 _cell_angle_alpha 90.000 _cell_angle_beta 126.210 _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 4 0 0 38470.50 35596.09 566.51 o 6 0 0 43185.29 43697.36 1706.28 o 10 0 0 16090.21 17236.81 977.41 o 12 0 0 43084.77 44238.76 1476.72 o 14 0 0 8631.77 7988.36 737.36 o 16 0 0 12057.32 10872.64 159.65 o 18 0 0 21870.65 21444.41 471.59 o 3 1 0 91437.11 96624.49 2773.69 o 5 1 0 36933.70 38535.00 889.94 o 7 1 0 56853.00 57352.43 2180.36 o 9 1 0 22653.95 22110.41 326.86 o 11 1 0 3798.18 3665.53 189.34 o 13 1 0 655.68 800.71 85.56 o 15 1 0 401.65 424.05 98.59 o 17 1 0 3616.57 3513.30 128.29 o 0 2 0 9538.65 8353.82 210.60 o 2 2 0 5747.48 6160.75 185.87 o 4 2 0 213.23 275.42 128.57 o 6 2 0 2.04 4075.04 1258.84 o 8 2 0 108.78 212.53 78.39 o 10 2 0 90.59 144.47 91.20 o 12 2 0 195.86 163.82 85.32 o 14 2 0 7.57 -60.09 119.88 o 16 2 0 52.53 488.71 249.63 o 18 2 0 447.90 217.52 139.93 o 1 3 0 3342.42 4240.82 144.95 o 3 3 0 9520.73 10142.62 247.70 o 5 3 0 26789.27 26932.36 635.98 o 7 3 0 19757.58 18127.69 453.26 o 9 3 0 1259.55 1371.22 167.40 o 11 3 0 855.36 1048.75 82.72 o 13 3 0 36282.73 36437.03 361.54 o 15 3 0 38927.91 38011.57 2047.61 o 17 3 0 210.99 291.28 139.17 o 2 4 0 9.73 30.30 84.84 o 4 4 0 18069.87 17237.15 461.80 o 8 4 0 12052.69 12012.34 184.70 o 10 4 0 8193.56 7878.59 389.55 o 12 4 0 68830.08 69157.34 1357.91 o 14 4 0 288039.34 291491.75 4160.41 o 16 4 0 39091.61 37684.46 2143.15 o 1 5 0 274.64 32.43 220.80 o 3 5 0 16044.31 15298.38 301.90 o 5 5 0 27435.31 25630.32 748.97 o 7 5 0 27277.74 25111.15 846.80 o 9 5 0 6130.40 5826.67 158.44 o 11 5 0 16841.41 16194.79 381.92 o 13 5 0 59611.52 57023.38 1163.99 o 15 5 0 33854.48 35539.92 792.38 o 17 5 0 2661.37 3068.77 174.34 o 0 6 0 1277.94 1138.38 116.18 o 2 6 0 369.54 1667.62 518.09 o 4 6 0 104.97 177.52 79.26 o 6 6 0 354.23 303.77 99.73 o 8 6 0 212.02 83.91 78.04 o 10 6 0 245.59 148.87 92.01 o 12 6 0 824.94 872.40 87.52 o 14 6 0 1667.43 1891.22 150.91 o 16 6 0 265.41 616.97 249.78 o 1 7 0 61924.01 59133.88 1280.03 o 3 7 0 5404.30 5190.56 165.50 o 5 7 0 1901.95 2179.05 119.89 o 7 7 0 9534.11 9693.15 287.50 o 9 7 0 11873.65 11178.82 726.91 o 11 7 0 7151.69 7179.75 269.89 o 13 7 0 493.75 564.45 124.68 o 15 7 0 2021.80 2014.26 222.81 o 0 8 0 351609.38 340503.28 3056.34 o 2 8 0 63399.05 61710.03 1231.67 o 4 8 0 5048.41 5230.41 160.72 o 6 8 0 23796.09 23074.57 1514.74 o 8 8 0 65187.39 67785.45 775.15 o 10 8 0 906.16 877.80 151.36 o 12 8 0 14795.97 16045.89 405.38 o 14 8 0 60.61 246.34 126.15 o 1 9 0 43160.64 42793.55 267.73 o 3 9 0 9384.26 9524.62 286.11 o 5 9 0 4182.05 4349.48 210.39 o 7 9 0 11477.25 11904.36 501.33 o 9 9 0 1545.68 1823.08 181.32 o 11 9 0 67.86 10.49 170.96 o 13 9 0 86.35 49.30 138.14 o 0 10 0 21347.89 19596.13 685.66 o 2 10 0 4746.67 4244.16 137.15 o 4 10 0 148.95 -38.63 143.93 o 6 10 0 603.16 603.57 109.81 o 8 10 0 1770.08 1779.61 140.80 o 10 10 0 173.91 237.43 132.58 o 12 10 0 180.63 109.33 167.60 o 1 11 0 6256.53 5780.52 166.88 o 3 11 0 1962.58 2081.98 151.00 o 5 11 0 1108.63 1205.54 123.95 o 7 11 0 98.71 128.07 138.67 o 9 11 0 1463.74 1372.90 244.30 o 2 12 0 1877.15 2338.36 281.86 o 4 12 0 280.26 410.11 93.74 o 6 12 0 13101.11 15084.25 895.65 o -19 1 1 5678.33 5488.39 159.07 o -17 1 1 454.96 374.87 135.86 o -15 1 1 1358.62 1416.69 131.58 o -13 1 1 2027.25 2114.00 96.60 o -11 1 1 80.91 62.58 92.58 o -9 1 1 104935.80 105019.62 2989.92 o -7 1 1 170664.89 183220.98 5742.47 o -5 1 1 12121.36 11780.15 654.87 o -3 1 1 49582.15 50392.11 766.02 o 3 1 1 5076.01 4525.63 134.76 o 5 1 1 9.08 89.73 125.89 o 7 1 1 2515.33 2802.72 378.05 o 9 1 1 582.23 382.36 151.78 o 11 1 1 5924.22 5994.06 277.03 o 13 1 1 3043.60 2937.84 191.73 o 15 1 1 488.90 467.76 106.29 o 17 1 1 12866.27 12757.64 296.07 o -18 2 1 2880.12 2777.71 137.40 o -16 2 1 454.13 3635.62 947.63 o -14 2 1 4899.49 5885.79 146.95 o -12 2 1 293.90 321.71 134.39 o -10 2 1 4861.56 4794.69 180.94 o -8 2 1 28048.35 26030.09 827.06 o -6 2 1 48223.09 44285.30 285.34 o -4 2 1 923.19 1116.50 137.39 o -2 2 1 17709.84 15165.97 348.92 o 0 2 1 77060.58 71478.23 3042.17 o 2 2 1 45344.55 48367.88 1253.43 o 4 2 1 11725.28 11657.65 307.10 o 6 2 1 296.40 456.89 99.80 o 8 2 1 75.43 463.56 238.67 o 10 2 1 9949.62 8900.07 382.27 o 12 2 1 6.62 345.74 301.34 o 14 2 1 75.24 -40.38 93.51 o 16 2 1 670.77 660.05 151.11 o -19 3 1 3975.92 3531.45 260.28 o -17 3 1 4082.60 3845.33 454.61 o -15 3 1 52379.50 50915.77 2158.65 o -13 3 1 7445.74 7312.45 305.23 o -11 3 1 933.11 905.26 108.71 o -9 3 1 1029.93 1013.56 132.60 o -7 3 1 7518.71 6787.98 246.24 o -5 3 1 145.67 127.22 86.14 o -3 3 1 23481.72 21696.16 790.82 o -1 3 1 2107.39 1560.98 137.58 o 1 3 1 2203.22 2310.18 110.71 o 3 3 1 2350.64 2048.28 119.47 o 5 3 1 123449.03 117563.63 837.03 o 7 3 1 30504.74 26936.64 198.08 o 9 3 1 1258.46 1329.66 93.85 o 11 3 1 13315.94 13420.10 371.93 o 13 3 1 26696.37 25145.66 3048.37 o 15 3 1 3127.96 3203.15 190.23 o 17 3 1 2585.80 2697.68 175.29 o -18 4 1 61.16 86.68 179.28 o -16 4 1 3680.08 3655.28 176.52 o -14 4 1 4068.11 4440.33 236.22 o -12 4 1 159.34 368.77 85.58 o -10 4 1 5.07 124.38 88.59 o -8 4 1 186.88 20.01 86.92 o -6 4 1 300.28 334.29 79.30 o -4 4 1 84.92 3220.38 1452.09 o -2 4 1 707.64 692.62 98.75 o 0 4 1 596.01 698.44 100.62 o 2 4 1 3.77 241.48 106.12 o 4 4 1 10130.27 9810.58 924.20 o 6 4 1 13607.28 14002.51 276.62 o 8 4 1 385.71 400.04 87.50 o 10 4 1 1378.74 1327.17 119.38 o 12 4 1 3488.20 3563.42 212.32 o 14 4 1 1051.13 1339.21 122.34 o 16 4 1 0.48 -27.83 114.15 o -17 5 1 14772.14 15890.24 655.99 o -15 5 1 112145.48 110565.50 1236.61 o -13 5 1 114189.47 116719.34 2403.38 o -11 5 1 4014.96 4076.50 92.55 o -9 5 1 4341.87 4364.16 141.73 o -7 5 1 8766.31 8831.88 297.19 o -5 5 1 3718.05 3381.18 137.10 o -3 5 1 10199.71 9567.02 322.60 o -1 5 1 9621.75 8866.60 141.54 o 1 5 1 20264.00 19550.93 469.56 o 3 5 1 135051.89 138854.61 2492.04 o 5 5 1 235159.72 248181.91 5473.10 o 7 5 1 127053.09 126505.13 1576.54 o 9 5 1 99.88 156.76 76.87 o 11 5 1 63713.42 66490.51 585.36 o 13 5 1 78304.57 83177.31 719.05 o 15 5 1 18316.01 18706.62 249.28 o -16 6 1 16643.31 17252.79 1139.65 o -12 6 1 9133.73 9813.53 269.42 o -10 6 1 1447.99 1430.11 89.56 o -8 6 1 214.66 291.49 88.52 o -6 6 1 240.14 350.13 86.17 o -4 6 1 226.06 232.78 94.12 o -2 6 1 2032.58 1967.16 86.37 o 0 6 1 7113.13 6855.30 150.41 o 2 6 1 19467.77 18721.07 913.08 o 4 6 1 16645.78 15702.79 385.51 o 6 6 1 66981.91 64730.68 1884.94 o 8 6 1 7501.10 7651.43 270.91 o 10 6 1 23237.76 23727.00 368.23 o 12 6 1 16466.58 16708.52 490.53 o 14 6 1 10257.37 10159.51 455.73 o 16 6 1 895.91 788.80 176.97 o -15 7 1 648.79 744.53 100.91 o -13 7 1 2505.67 2609.35 119.65 o -11 7 1 0.47 7.23 127.01 o -9 7 1 6441.76 6592.94 243.94 o -7 7 1 788.42 895.17 95.23 o -5 7 1 4468.56 4360.60 108.41 o -3 7 1 52.86 13.81 80.57 o -1 7 1 23667.34 21769.61 245.98 o 1 7 1 537.68 436.39 92.34 o 3 7 1 575.90 517.99 84.63 o 5 7 1 1800.63 1882.81 111.17 o 7 7 1 3876.48 3825.71 99.66 o 9 7 1 278.88 455.61 132.31 o 11 7 1 3540.69 3621.04 159.88 o 13 7 1 251.20 193.16 133.45 o 15 7 1 1.90 122.39 233.30 o -14 8 1 287.89 584.00 172.55 o -12 8 1 147.13 -13.74 113.97 o -10 8 1 1681.13 1629.32 115.76 o -8 8 1 5428.84 5232.64 261.02 o -6 8 1 4132.69 3786.43 152.79 o -4 8 1 268.38 249.04 77.22 o -2 8 1 8739.64 7948.08 196.16 o 0 8 1 14601.08 13576.12 245.45 o 2 8 1 1371.54 1265.84 81.54 o 4 8 1 225.24 275.29 99.29 o 6 8 1 988.97 1021.30 134.93 o 8 8 1 1289.05 1162.78 110.41 o 10 8 1 804.88 856.92 145.46 o 12 8 1 455.50 42.92 342.70 o 14 8 1 34.06 19.15 118.78 o -13 9 1 121.83 2.87 135.51 o -11 9 1 2539.39 3067.81 797.31 o -9 9 1 69858.91 69336.19 1354.52 o -7 9 1 107262.13 109907.33 1957.88 o -5 9 1 3920.36 4258.92 235.87 o -3 9 1 47209.17 45351.04 1433.11 o -1 9 1 137207.30 131663.16 1642.80 o 1 9 1 125560.38 119497.80 2059.47 o 3 9 1 9352.99 8729.10 178.59 o 5 9 1 4107.90 4128.59 117.10 o 7 9 1 354.61 283.02 132.64 o 9 9 1 14.14 126.61 227.30 o 11 9 1 3414.80 3266.70 181.78 o -12 10 1 823.67 870.87 130.30 o -10 10 1 11369.61 12591.50 240.94 o -8 10 1 36791.08 43814.27 2925.72 o -6 10 1 19386.62 20813.80 1234.43 o -4 10 1 1065.07 871.54 154.51 o -2 10 1 38475.83 38279.21 582.18 o 0 10 1 78785.13 78529.59 1007.78 o 2 10 1 18051.59 19539.05 1046.17 o 4 10 1 9.29 177.73 192.85 o 6 10 1 16.48 14.05 98.32 o 8 10 1 457.91 578.83 191.18 o 10 10 1 133.06 469.95 174.10 o -9 11 1 822.77 1486.34 184.87 o -7 11 1 625.26 474.85 137.51 o -5 11 1 488.46 303.20 176.61 o -3 11 1 213.15 298.32 308.84 o -1 11 1 2087.18 2074.59 181.48 o 1 11 1 275.73 270.49 85.80 o 3 11 1 21.56 -31.35 95.06 o 5 11 1 2649.97 2933.46 216.46 o 7 11 1 7.90 153.85 175.45 o 9 11 1 28.42 -18.91 166.13 o -6 12 1 513.36 745.19 258.19 o -4 12 1 547.04 665.19 134.66 o -2 12 1 696.22 1066.18 203.73 o 0 12 1 542.16 451.61 97.15 o 2 12 1 8.33 -49.68 111.76 o 4 12 1 3205.09 3149.77 105.98 o 6 12 1 4056.89 3922.88 295.37 o -20 0 2 431.68 115.61 202.43 o -18 0 2 15595.45 14805.77 881.99 o -16 0 2 2582.85 2831.39 162.94 o -14 0 2 18634.64 18814.22 1104.05 o -12 0 2 61980.91 60866.93 357.19 o -6 0 2 88171.48 95264.63 1688.54 o -4 0 2 59937.93 58036.21 860.76 o 2 0 2 5657.29 5708.37 317.98 o 4 0 2 119123.65 139466.92 5780.50 o 6 0 2 878.22 829.32 164.86 o 8 0 2 16081.66 15853.86 419.39 o 10 0 2 185651.89 191911.80 11820.03 o 12 0 2 25375.34 25725.17 1022.12 o 14 0 2 577.22 934.17 131.19 o 16 0 2 27495.62 26563.03 255.03 o -19 1 2 699.25 625.94 124.51 o -17 1 2 4229.21 3772.81 158.18 o -15 1 2 1476.71 1621.30 125.18 o -13 1 2 348.03 513.24 88.62 o -11 1 2 35374.93 35116.42 741.25 o -9 1 2 206906.91 214775.70 3886.40 o -7 1 2 44026.26 43367.22 863.75 o -5 1 2 25772.09 25326.71 428.31 o -3 1 2 56378.09 60313.55 474.89 o 1 1 2 754.17 861.00 176.37 o 3 1 2 294.75 294.58 119.30 o 5 1 2 18366.29 17328.24 450.59 o 7 1 2 8468.79 8118.87 281.03 o 9 1 2 3632.93 3566.99 208.57 o 11 1 2 28025.44 26724.36 940.41 o 13 1 2 1827.29 1835.02 126.33 o 15 1 2 2470.68 2504.21 137.97 o 17 1 2 13139.38 13068.94 163.63 o -20 2 2 24.45 864.99 340.71 o -18 2 2 34.47 -110.20 175.77 o -16 2 2 2.59 72.17 107.45 o -14 2 2 133.60 212.75 90.57 o -12 2 2 411.48 421.23 98.16 o -10 2 2 133.20 228.68 91.05 o -8 2 2 20.51 -70.71 87.25 o -6 2 2 207.02 264.12 102.34 o -4 2 2 4745.04 5014.88 149.79 o -2 2 2 8502.07 8462.65 299.21 o 0 2 2 2247.26 2095.42 119.64 o 2 2 2 156.86 164.47 128.91 o 4 2 2 181.48 230.81 95.06 o 6 2 2 1133.23 1314.51 89.76 o 8 2 2 45.04 -69.95 93.63 o 10 2 2 0.54 1.42 102.91 o 12 2 2 83.11 1567.90 325.72 o 14 2 2 337.43 445.51 157.12 o 16 2 2 3.95 -145.58 145.58 o -19 3 2 3100.65 2854.44 184.84 o -17 3 2 12565.01 13035.26 293.77 o -15 3 2 35146.04 33644.13 1320.11 o -13 3 2 1419.33 1553.13 723.87 o -11 3 2 619.15 749.09 108.16 o -9 3 2 2823.78 2971.69 142.26 o -7 3 2 16377.35 16436.44 211.80 o -5 3 2 5567.52 5247.68 113.22 o -3 3 2 94927.94 100226.31 2282.39 o -1 3 2 28503.91 26431.77 743.01 o 1 3 2 21508.16 22445.59 170.31 o 3 3 2 84815.09 83970.17 1703.71 o 5 3 2 273029.13 302678.56 811.30 o 7 3 2 13308.57 13212.03 595.02 o 9 3 2 5253.96 5273.51 99.51 o 11 3 2 17916.26 17245.85 468.98 o 13 3 2 18131.61 17686.71 187.26 o 15 3 2 331.39 127.45 175.20 o -18 4 2 1147.08 1273.10 151.07 o -16 4 2 153896.47 157807.08 4289.54 o -14 4 2 97144.47 102547.42 851.00 o -12 4 2 19542.95 19320.51 181.92 o -10 4 2 14499.67 13973.39 164.54 o -8 4 2 46738.17 44153.88 1270.10 o -6 4 2 133.37 162.98 74.99 o -4 4 2 187067.88 190935.53 2930.72 o -2 4 2 64676.90 60925.83 1823.01 o 0 4 2 48748.23 45031.01 1489.75 o 2 4 2 97359.05 95692.31 1877.43 o 6 4 2 326014.28 351687.59 9334.67 o 8 4 2 7526.75 7648.40 147.60 o 10 4 2 16298.08 15908.30 332.40 o 12 4 2 111300.16 116827.24 6036.39 o 14 4 2 15641.24 15895.00 134.69 o 16 4 2 10314.26 10373.78 158.01 o -17 5 2 6678.51 6964.35 353.19 o -15 5 2 42435.70 40509.52 1646.33 o -13 5 2 19940.94 19403.74 511.06 o -11 5 2 305.24 369.82 80.69 o -9 5 2 216.78 276.80 79.93 o -7 5 2 79.29 95.33 85.56 o -5 5 2 3801.00 3874.39 103.63 o -3 5 2 72100.20 65839.98 715.37 o -1 5 2 21476.39 19579.51 421.77 o 1 5 2 5636.05 5228.75 182.32 o 3 5 2 100373.69 97732.63 2968.78 o 5 5 2 198511.23 208101.92 8909.87 o 7 5 2 56384.96 55754.73 755.65 o 9 5 2 4469.66 4135.22 170.10 o 11 5 2 18885.96 19722.00 407.66 o 13 5 2 9075.58 9886.40 319.82 o 15 5 2 1088.35 1014.08 138.24 o -18 6 2 4.00 49.17 119.76 o -16 6 2 1262.36 1503.13 107.29 o -14 6 2 1654.25 1751.06 119.05 o -12 6 2 124.73 181.98 87.50 o -10 6 2 7.98 -41.92 80.09 o -8 6 2 12.30 2.46 89.06 o -6 6 2 49.07 18.49 80.73 o -4 6 2 1466.18 1286.84 83.06 o -2 6 2 1500.02 1419.63 93.10 o 0 6 2 491.63 380.69 129.14 o 2 6 2 588.47 605.25 83.57 o 4 6 2 8219.76 8231.09 341.12 o 6 6 2 4339.27 4420.14 154.67 o 8 6 2 73.49 162.19 79.54 o 10 6 2 850.15 797.77 152.16 o 12 6 2 425.78 179.35 269.77 o -17 7 2 64.76 -7.97 137.77 o -15 7 2 174.93 276.58 99.96 o -13 7 2 4671.27 4981.89 224.09 o -11 7 2 10438.83 10850.26 201.39 o -9 7 2 21838.11 22195.60 159.42 o -7 7 2 455.85 437.76 87.41 o -5 7 2 1642.51 1610.69 92.56 o -3 7 2 4299.53 3636.14 110.25 o -1 7 2 11643.94 11068.20 120.65 o 1 7 2 6789.85 6849.11 157.87 o 3 7 2 85.42 59.12 77.32 o 5 7 2 12047.72 11338.70 582.12 o 7 7 2 3184.32 3000.63 105.90 o 13 7 2 267.63 331.06 112.29 o -16 8 2 2946.57 2942.94 173.42 o -14 8 2 7477.90 8066.45 595.95 o -12 8 2 2851.94 3144.80 141.12 o -10 8 2 134618.41 142016.91 1552.74 o -8 8 2 77342.89 77140.52 2502.82 o -6 8 2 8587.41 8016.32 91.48 o -4 8 2 5277.32 5006.38 132.86 o -2 8 2 110125.65 106976.84 1436.36 o 0 8 2 25290.78 23212.20 239.75 o 2 8 2 843.66 988.57 90.96 o 4 8 2 585.29 595.99 84.96 o 6 8 2 2605.76 2603.07 140.97 o 8 8 2 1284.00 1702.90 132.78 o 10 8 2 31627.54 33604.77 1231.22 o 12 8 2 12439.47 12070.50 300.81 o -13 9 2 650.88 586.50 145.37 o -11 9 2 7767.51 7945.55 380.12 o -9 9 2 43150.43 46487.59 2390.94 o -7 9 2 24304.63 25619.37 1835.01 o -5 9 2 1114.55 994.27 158.67 o -3 9 2 6305.16 5942.01 128.21 o -1 9 2 12077.19 11334.07 410.97 o 1 9 2 11352.81 11290.28 359.80 o 3 9 2 87.76 190.58 105.95 o 5 9 2 99.50 -41.68 99.44 o 7 9 2 2276.09 2492.68 122.03 o 9 9 2 1426.96 1539.14 117.58 o 11 9 2 6348.10 6511.30 257.76 o -12 10 2 475.54 454.87 150.82 o -10 10 2 5016.44 5354.81 172.46 o -8 10 2 7054.05 6278.09 339.71 o -6 10 2 773.23 746.78 88.37 o -4 10 2 251.53 307.51 90.90 o -2 10 2 1055.43 1010.22 248.29 o 0 10 2 1223.81 1361.91 159.05 o 2 10 2 425.66 383.62 86.44 o 4 10 2 874.49 1097.71 143.75 o 6 10 2 992.70 1299.57 214.60 o 8 10 2 544.55 645.13 147.96 o 10 10 2 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