# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in R -3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 475.72 _exptl_crystal_F_000 1962.00 _reflns_d_resolution_high 0.8021 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 15.7764 _cell_length_b 15.7764 _cell_length_c 20.4547 _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 22412.74 29973.52 1008.21 o 0 3 0 223.78 29.92 14.66 o -2 4 0 58.94 41.59 14.75 o -4 5 0 53.35 49.52 17.17 o -1 5 0 16742.82 16958.06 422.33 o -3 6 0 25751.68 25759.06 605.04 o 0 6 0 8544.66 7743.71 190.57 o -5 7 0 826.62 1231.43 43.46 o -2 7 0 8864.53 8114.12 210.32 o -7 8 0 5072.66 4930.06 131.32 o -4 8 0 14197.62 13230.75 330.19 o -1 8 0 2477.59 2621.58 86.22 o -6 9 0 9001.74 8687.61 206.38 o -3 9 0 11507.46 11264.55 290.32 o 0 9 0 1251.20 1471.97 70.14 o -8 10 0 26.02 -59.40 51.39 o -5 10 0 12064.36 12022.44 333.28 o -2 10 0 11267.90 10845.61 296.53 o -10 11 0 183.99 207.29 65.59 o -7 11 0 6586.38 6267.04 203.94 o -4 11 0 15566.49 14461.25 371.90 o -1 11 0 10937.45 10982.36 332.13 o -9 12 0 6184.02 6163.89 224.99 o -6 12 0 3842.48 3921.74 147.77 o -3 12 0 15768.98 15340.17 449.49 o 0 12 0 213.60 161.64 82.92 o -11 13 0 13.50 8.45 91.77 o -8 13 0 2742.89 2816.97 135.44 o -5 13 0 8583.34 8054.89 309.42 o -2 13 0 291.36 184.34 108.57 o -13 14 0 7979.41 7736.57 317.10 o -10 14 0 138.32 80.47 93.99 o -7 14 0 6579.06 6206.59 287.97 o -4 14 0 2912.29 2947.25 208.09 o -1 14 0 976.11 744.69 119.93 o -12 15 0 8.98 -15.98 118.83 o -9 15 0 67.52 55.15 129.44 o -6 15 0 1055.24 1201.77 133.80 o -3 15 0 59.34 148.90 113.93 o 0 15 0 3650.22 4026.16 248.85 o -14 16 0 5606.08 6406.87 289.89 o -11 16 0 591.14 554.20 129.27 o -8 16 0 136.29 191.94 131.39 o -5 16 0 56.38 -168.58 112.39 o -2 16 0 108.93 -60.97 155.56 o -16 17 0 871.66 787.82 194.86 o -13 17 0 1073.59 1409.35 183.36 o -10 17 0 1344.70 1566.80 175.89 o -7 17 0 32.30 -101.76 176.28 o -4 17 0 895.02 1214.04 264.95 o -1 17 0 4.08 -64.57 262.81 o -15 18 0 468.51 177.75 192.25 o -12 18 0 1437.65 1697.09 204.08 o -9 18 0 176.09 289.67 172.91 o -6 18 0 1823.81 1724.68 249.23 o -3 18 0 205.31 280.87 230.12 o -11 19 0 303.21 353.37 193.87 o -8 19 0 755.10 732.57 193.51 o -1 1 1 85180.64 78632.16 4171.93 o -3 2 1 23190.75 20303.31 575.27 o 0 2 1 4799.87 3368.17 99.88 o -5 3 1 14942.19 13297.86 332.28 o -2 3 1 1297.97 2352.24 64.13 o 1 3 1 26211.65 29483.00 698.81 o -7 4 1 5124.41 5928.96 148.83 o -4 4 1 13055.93 11598.25 288.86 o -1 4 1 133.73 46.68 20.68 o 2 4 1 2464.83 2310.52 68.13 o -9 5 1 23298.65 24728.12 616.71 o -6 5 1 127.60 121.43 25.69 o -3 5 1 4433.22 3525.46 86.48 o 0 5 1 9703.06 8789.19 214.10 o 3 5 1 5376.94 5480.87 134.84 o -11 6 1 5861.85 6313.16 191.47 o -8 6 1 473.15 613.03 41.33 o -5 6 1 36.23 51.15 23.59 o -2 6 1 1457.28 1490.13 48.15 o 1 6 1 20953.80 20095.39 482.88 o 4 6 1 770.17 816.88 59.85 o -13 7 1 5680.90 5135.57 218.40 o -10 7 1 4971.59 4989.26 145.30 o -7 7 1 1666.92 1639.16 57.50 o -4 7 1 57.80 15.21 21.26 o -1 7 1 10032.44 9480.13 244.92 o 2 7 1 351.00 438.57 39.89 o 5 7 1 274.12 182.85 83.39 o -15 8 1 3.86 107.28 115.92 o -12 8 1 283.40 254.93 66.87 o -9 8 1 12893.83 12527.05 345.05 o -6 8 1 991.79 1393.66 48.15 o -3 8 1 499.84 818.99 40.03 o 0 8 1 3879.65 3712.29 120.97 o 3 8 1 1101.70 1247.54 86.29 o 6 8 1 1476.69 1551.46 112.80 o -17 9 1 50.95 63.10 148.86 o -14 9 1 90.75 248.88 89.78 o -11 9 1 771.49 863.35 68.67 o -8 9 1 237.52 263.55 43.13 o -5 9 1 3206.57 2988.44 89.66 o -2 9 1 3786.93 3352.37 110.20 o 1 9 1 21.72 13.71 49.75 o 4 9 1 442.47 511.40 89.37 o 7 9 1 1.06 116.79 157.22 o -19 10 1 564.45 744.61 258.16 o -16 10 1 599.50 526.98 116.13 o -13 10 1 2597.94 2696.69 130.88 o -10 10 1 14.38 44.97 53.65 o -7 10 1 3741.42 3943.44 121.51 o -4 10 1 5583.75 5658.67 172.24 o -1 10 1 3235.67 3470.86 128.14 o 2 10 1 132.83 127.01 80.85 o 5 10 1 2.50 39.74 100.28 o 8 10 1 59.53 -102.97 164.55 o -18 11 1 115.80 21.81 166.85 o -15 11 1 31.09 -123.24 100.52 o -12 11 1 917.08 1084.40 94.34 o -9 11 1 1205.04 1175.46 97.02 o -6 11 1 1507.14 1718.27 109.11 o -3 11 1 5827.04 5838.85 192.11 o 0 11 1 280.19 348.00 75.63 o 3 11 1 103.63 201.25 99.20 o 6 11 1 1059.12 1014.86 163.91 o -17 12 1 428.62 316.32 158.76 o -14 12 1 1.50 106.88 102.58 o -11 12 1 47.43 -39.13 73.89 o -8 12 1 1016.66 1021.90 88.98 o -5 12 1 54.79 52.86 67.71 o -2 12 1 519.62 576.15 73.73 o 1 12 1 456.61 399.56 106.51 o 4 12 1 2.81 -8.92 120.18 o 7 12 1 1056.56 913.06 209.46 o -19 13 1 84.77 574.72 356.73 o -16 13 1 1.99 30.23 147.13 o -13 13 1 573.80 632.94 118.85 o -10 13 1 2389.09 2423.58 144.15 o -7 13 1 3934.93 4097.00 158.06 o -4 13 1 3365.37 3399.38 150.67 o -1 13 1 280.77 233.97 100.08 o 2 13 1 124.49 173.14 128.65 o 5 13 1 193.87 -17.57 183.22 o -18 14 1 7.67 132.62 179.57 o -15 14 1 863.05 1270.38 203.81 o -12 14 1 2799.63 2982.20 168.55 o -9 14 1 84.62 196.01 90.13 o -6 14 1 5244.13 5017.88 222.28 o -3 14 1 876.47 789.06 96.32 o 0 14 1 1844.42 1632.54 147.24 o 3 14 1 929.62 828.44 158.71 o -17 15 1 889.06 1056.70 340.16 o -14 15 1 880.96 839.15 144.69 o -11 15 1 90.44 12.95 104.59 o -8 15 1 177.39 129.64 118.22 o -5 15 1 81.52 71.84 101.27 o -2 15 1 51.77 -32.27 121.73 o 1 15 1 1513.49 1629.09 171.73 o -16 16 1 732.39 759.26 187.35 o -13 16 1 1538.94 1644.27 173.22 o -10 16 1 148.66 15.21 132.59 o -7 16 1 6.94 11.96 129.68 o -4 16 1 576.18 502.35 149.09 o -1 16 1 27.25 188.97 163.84 o -15 17 1 12.84 -22.53 175.88 o -12 17 1 1434.35 1092.53 170.66 o -9 17 1 96.04 23.99 147.42 o -6 17 1 82.03 466.22 151.20 o -3 17 1 335.24 470.99 171.42 o 0 17 1 2.94 -359.61 260.27 o -14 18 1 3.67 -56.25 204.53 o -11 18 1 7.97 -28.55 172.72 o -8 18 1 482.17 614.07 281.76 o -5 18 1 234.80 327.90 179.32 o -13 19 1 690.47 459.86 578.44 o -10 19 1 51.66 403.46 191.33 o -7 19 1 279.57 287.70 244.52 o 0 1 2 50771.75 46461.69 1339.08 o -2 2 2 2155.91 1330.56 38.92 o 1 2 2 799.49 1667.60 48.35 o -4 3 2 13271.23 11552.12 275.24 o -1 3 2 63290.71 57959.96 1372.66 o 2 3 2 3257.10 3329.57 88.46 o -6 4 2 28075.93 27505.37 691.72 o -3 4 2 5455.59 6630.74 147.88 o 0 4 2 28438.23 29476.55 698.56 o 3 4 2 3944.21 4182.19 112.29 o -8 5 2 3098.87 2743.45 82.51 o -5 5 2 6940.34 5996.59 144.11 o -2 5 2 480.25 344.36 22.06 o 1 5 2 1885.45 1782.94 57.29 o 4 5 2 2269.69 2692.99 83.26 o -10 6 2 1234.67 1297.61 62.77 o -7 6 2 3.07 27.94 25.69 o -4 6 2 234.80 471.78 25.82 o -1 6 2 14048.79 12807.08 322.98 o 2 6 2 319.27 432.86 35.21 o 5 6 2 337.28 251.76 57.18 o -12 7 2 472.01 390.21 62.30 o -9 7 2 919.51 872.98 51.63 o -6 7 2 11636.13 13186.28 331.28 o -3 7 2 4293.38 3468.64 91.33 o 0 7 2 228.59 254.20 29.11 o 3 7 2 3412.26 3508.12 130.17 o 6 7 2 1903.52 2001.02 126.89 o -14 8 2 1457.04 1229.48 109.33 o -11 8 2 8189.09 8481.01 240.26 o -8 8 2 17.97 52.37 42.54 o -5 8 2 4408.97 5034.84 125.95 o -2 8 2 2557.40 2474.29 94.22 o 1 8 2 2.22 -33.68 44.42 o 4 8 2 4521.42 4520.62 177.49 o 7 8 2 50.72 38.51 112.47 o -16 9 2 4.93 -193.78 129.19 o -13 9 2 10908.26 10740.77 360.43 o -10 9 2 3410.74 3718.61 126.82 o -7 9 2 1794.12 1860.74 65.73 o -4 9 2 24795.37 26178.17 618.11 o -1 9 2 762.21 829.27 59.55 o 2 9 2 4921.66 5223.35 181.97 o 5 9 2 10.56 -84.53 90.37 o 8 9 2 3525.10 3440.02 228.59 o -18 10 2 273.47 82.37 174.85 o -15 10 2 16.10 81.18 100.76 o -12 10 2 1529.42 1567.62 99.41 o -9 10 2 2746.62 3074.35 110.94 o -6 10 2 5377.69 5230.39 150.39 o -3 10 2 1059.45 1077.63 69.41 o 0 10 2 1198.66 1263.11 90.54 o 3 10 2 1029.55 1034.13 102.80 o 6 10 2 345.63 513.89 128.28 o 9 10 2 13.39 -26.05 187.72 o -17 11 2 248.22 -44.80 148.60 o -14 11 2 531.24 438.49 89.92 o -11 11 2 208.14 291.71 77.12 o -8 11 2 4741.49 5080.35 184.82 o -5 11 2 4764.92 4949.94 147.26 o -2 11 2 3.32 -35.64 57.25 o 1 11 2 5613.44 5511.53 203.01 o 4 11 2 4.42 -136.38 107.91 o 7 11 2 2.01 -23.48 172.56 o -19 12 2 265.56 47.77 234.24 o -16 12 2 30.37 -200.41 133.61 o -13 12 2 516.54 548.47 108.30 o -10 12 2 284.02 199.28 82.12 o -7 12 2 31.13 47.48 62.93 o -4 12 2 3937.80 3940.29 147.90 o -1 12 2 5399.25 5333.46 207.22 o 2 12 2 1327.88 1197.12 124.18 o 5 12 2 60.94 86.51 136.43 o -18 13 2 242.21 244.56 173.24 o -15 13 2 157.72 170.80 119.86 o -12 13 2 175.76 217.77 107.62 o -9 13 2 1093.75 1177.75 101.97 o -6 13 2 168.36 77.07 81.29 o -3 13 2 5738.91 5370.15 191.42 o 0 13 2 132.08 46.12 107.51 o 3 13 2 2563.04 2782.77 187.60 o 6 13 2 31.73 -79.29 226.90 o -17 14 2 842.91 909.26 178.31 o -14 14 2 238.75 131.47 139.69 o -11 14 2 137.42 -31.80 100.63 o -8 14 2 82.67 197.99 104.75 o -5 14 2 2212.56 2342.21 218.12 o -2 14 2 34.30 -70.78 96.26 o 1 14 2 96.25 136.12 130.41 o 4 14 2 192.50 283.55 167.15 o -16 15 2 133.33 148.28 169.52 o -13 15 2 174.87 372.74 132.55 o -10 15 2 1763.49 1955.45 150.22 o -7 15 2 1119.92 655.75 132.35 o -4 15 2 301.15 357.72 109.80 o -1 15 2 55.65 117.10 133.30 o 2 15 2 11.89 13.66 172.05 o -15 16 2 604.67 723.44 174.63 o -12 16 2 204.09 -32.61 149.94 o -9 16 2 1448.27 1604.37 160.94 o -6 16 2 1037.82 958.15 127.81 o -3 16 2 24.59 -82.22 225.62 o 0 16 2 888.29 951.29 187.43 o -14 17 2 1148.73 950.03 187.29 o -11 17 2 367.37 325.51 155.53 o -8 17 2 88.45 -64.65 150.21 o -5 17 2 316.01 503.89 159.21 o -2 17 2 3.30 149.74 219.64 o -13 18 2 69.08 -116.85 193.94 o -10 18 2 24.44 -130.73 165.50 o -7 18 2 4.28 -34.48 165.03 o -4 18 2 263.34 659.30 186.99 o -12 19 2 283.52 298.15 197.27 o -9 19 2 87.04 -283.31 188.88 o -6 19 2 83.45 -572.25 381.50 o 0 0 3 135873.86 145925.63 6528.93 o 1 1 3 24921.33 27473.73 757.16 o -1 2 3 52.81 101.35 13.70 o 2 2 3 29873.03 31474.65 747.95 o -3 3 3 6474.56 6550.71 146.55 o 0 3 3 226313.19 237382.27 5855.20 o 3 3 3 23662.96 24827.00 593.72 o -5 4 3 485.88 510.11 25.88 o -2 4 3 799.48 872.36 35.07 o 1 4 3 18867.56 20536.38 491.76 o 4 4 3 11505.44 11332.04 279.25 o -7 5 3 223.05 394.57 37.51 o -4 5 3 17468.90 16697.51 364.47 o -1 5 3 12403.73 13402.73 338.00 o 2 5 3 30866.83 31325.04 746.94 o 5 5 3 1501.23 1495.51 86.38 o -9 6 3 14520.36 14435.71 369.28 o -6 6 3 1651.84 1503.37 47.54 o -3 6 3 1224.18 1595.98 50.35 o 0 6 3 17941.54 18327.53 459.80 o 3 6 3 692.82 601.87 41.87 o 6 6 3 5489.37 5722.00 196.39 o -11 7 3 5529.70 5459.08 172.80 o -8 7 3 1874.73 1491.97 55.44 o -5 7 3 21624.06 23374.78 527.72 o -2 7 3 11900.71 11975.25 307.35 o 1 7 3 17177.79 17168.60 443.33 o 4 7 3 12549.84 12682.35 379.58 o 7 7 3 818.26 796.15 125.20 o -13 8 3 3250.73 3317.08 200.16 o -10 8 3 28650.12 28706.76 716.39 o -7 8 3 9.19 12.58 32.92 o -4 8 3 5465.31 5612.94 140.10 o -1 8 3 8454.41 7448.70 226.14 o 2 8 3 296.02 309.50 55.35 o 5 8 3 4213.81 4333.59 197.86 o 8 8 3 2466.29 2561.84 211.22 o -15 9 3 2812.53 2705.85 156.16 o -12 9 3 3774.17 4005.25 153.10 o -9 9 3 8267.31 7885.01 213.34 o -6 9 3 6081.86 6004.85 148.95 o -3 9 3 16883.52 15798.15 431.62 o 0 9 3 6629.83 6647.00 210.22 o 3 9 3 136.37 249.45 82.67 o 6 9 3 188.06 279.48 107.26 o 9 9 3 3416.57 3876.95 338.97 o -17 10 3 1225.29 1087.50 164.00 o -14 10 3 5324.90 5283.86 215.11 o -11 10 3 6025.28 5741.03 195.23 o -8 10 3 1891.36 1837.27 80.58 o -5 10 3 27738.30 27692.27 691.48 o -2 10 3 41.82 11.66 51.24 o 1 10 3 12.68 30.38 72.65 o 4 10 3 1604.17 1807.21 126.87 o 7 10 3 1522.85 1442.86 172.69 o -19 11 3 753.15 987.27 224.53 o -16 11 3 262.95 149.88 112.85 o -13 11 3 5.36 -13.49 98.09 o -10 11 3 6327.07 6321.78 211.87 o -7 11 3 4202.91 4403.75 146.72 o -4 11 3 20287.84 20859.00 598.07 o -1 11 3 2610.57 2670.95 114.15 o 2 11 3 1196.72 1045.41 108.92 o 5 11 3 973.91 1043.69 131.25 o 8 11 3 268.99 44.49 186.25 o -18 12 3 712.01 440.23 226.72 o -15 12 3 415.45 416.17 136.74 o -12 12 3 3078.83 3514.89 158.85 o -9 12 3 4264.61 4400.12 181.79 o -6 12 3 2560.67 2392.10 111.53 o -3 12 3 5668.51 5903.50 201.68 o 0 12 3 550.82 559.58 93.08 o 3 12 3 1182.37 1253.49 132.40 o 6 12 3 333.68 430.50 241.91 o -17 13 3 949.94 1024.63 174.37 o -14 13 3 6.26 67.65 160.70 o -11 13 3 3993.91 4020.26 220.76 o -8 13 3 2999.36 2793.27 180.73 o -5 13 3 1357.48 1437.23 104.32 o -2 13 3 2031.42 2102.60 116.34 o 1 13 3 1610.53 1785.96 212.81 o 4 13 3 1353.76 1395.77 160.76 o -16 14 3 17.83 -131.59 137.15 o -13 14 3 3686.44 4250.82 238.12 o -10 14 3 4960.28 5187.96 276.77 o -7 14 3 523.86 386.83 180.21 o -4 14 3 2671.80 2520.45 140.32 o -1 14 3 5059.99 5333.45 252.04 o 2 14 3 2595.37 2715.19 190.99 o -18 15 3 487.92 573.07 268.26 o -15 15 3 1569.43 1820.26 232.26 o -12 15 3 192.72 116.59 126.24 o -9 15 3 981.84 910.14 146.24 o -6 15 3 791.17 884.28 115.39 o -3 15 3 3685.83 3742.61 224.30 o 0 15 3 584.90 645.45 149.26 o 3 15 3 586.15 693.68 220.91 o -17 16 3 636.34 894.82 210.19 o -14 16 3 1811.22 1823.80 193.55 o -11 16 3 340.57 391.40 150.18 o -8 16 3 108.67 127.09 133.41 o -5 16 3 3381.79 3662.20 196.46 o -2 16 3 837.87 1045.60 180.16 o 1 16 3 626.57 449.60 180.62 o -16 17 3 100.21 373.62 194.95 o -13 17 3 1641.73 1934.59 239.95 o -10 17 3 7.24 39.35 159.03 o -7 17 3 1090.60 1460.75 341.47 o -4 17 3 584.31 562.47 170.03 o -1 17 3 376.30 337.35 193.71 o -15 18 3 572.34 1034.00 344.02 o -12 18 3 153.03 124.77 189.28 o -9 18 3 2.78 42.45 181.64 o -6 18 3 293.14 -25.88 250.81 o -3 18 3 791.51 891.90 268.84 o -11 19 3 478.06 78.79 220.26 o -8 19 3 9.88 -279.52 186.35 o -1 1 4 5316.08 3853.23 88.67 o -3 2 4 1418.88 943.41 34.40 o 0 2 4 135664.53 129593.93 3064.67 o -5 3 4 4653.32 3655.61 99.05 o -2 3 4 69144.84 73654.42 1647.19 o 1 3 4 104181.33 103684.30 2717.38 o -7 4 4 16.95 2.17 28.68 o -4 4 4 6490.85 6838.72 155.13 o -1 4 4 3024.73 4368.08 113.15 o 2 4 4 28031.77 27024.35 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