# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' s in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 406.01 _exptl_crystal_F_000 1139.00 _reflns_d_resolution_high 0.8347 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.6395 _cell_length_b 9.5090 _cell_length_c 21.6187 _cell_angle_alpha 97.068 _cell_angle_beta 94.391 _cell_angle_gamma 98.006 _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 0 0 167.13 229.51 19.67 o 2 0 0 775.29 739.26 46.54 o 3 0 0 35670.39 34772.65 489.37 o 4 0 0 6494.23 6256.37 235.46 o 5 0 0 1103.69 1421.35 212.56 o 6 0 0 7273.62 7366.76 445.83 o 7 0 0 11772.84 12702.18 654.02 o -7 1 0 1443.15 1784.14 292.04 o -6 1 0 46.65 58.12 117.04 o -5 1 0 18289.80 18214.71 658.71 o -4 1 0 1897.02 2282.64 118.47 o -3 1 0 207.71 251.25 46.32 o -2 1 0 164845.19 160093.19 1822.00 o -1 1 0 14062.07 14697.09 294.79 o 0 1 0 17891.31 18864.05 255.23 o 1 1 0 2284.04 2249.53 59.55 o 2 1 0 14100.41 13842.48 223.53 o 3 1 0 26490.41 28753.74 657.98 o 4 1 0 1339.87 1645.08 182.44 o 5 1 0 2043.03 2225.76 237.32 o 6 1 0 134.95 -124.98 90.66 o 7 1 0 4112.00 4679.95 427.70 o -7 2 0 256.86 504.92 176.46 o -6 2 0 1429.54 1623.06 254.81 o -5 2 0 388.51 395.65 134.53 o -4 2 0 222.80 236.91 58.80 o -3 2 0 9275.34 8730.93 214.98 o -2 2 0 11578.25 12249.43 329.52 o -1 2 0 4914.35 4781.77 169.33 o 0 2 0 5571.86 6026.87 122.63 o 1 2 0 10563.22 10524.02 157.40 o 2 2 0 101.84 103.60 56.50 o 3 2 0 27713.66 29140.75 431.85 o 4 2 0 12521.95 11959.13 450.20 o 5 2 0 108.71 45.00 103.61 o 6 2 0 859.51 663.73 182.61 o 7 2 0 1931.25 2184.48 315.51 o -7 3 0 3589.72 3186.72 366.99 o -6 3 0 271.53 549.28 162.53 o -5 3 0 2454.75 2430.79 152.60 o -4 3 0 44615.42 43954.14 686.03 o -3 3 0 311.55 460.58 113.72 o -2 3 0 15977.97 15078.17 398.24 o -1 3 0 15754.25 14938.33 406.33 o 0 3 0 3706.05 3823.97 138.92 o 1 3 0 25995.07 25623.28 594.28 o 2 3 0 15184.87 14444.70 231.61 o 3 3 0 64950.05 63723.66 1167.92 o 4 3 0 186.64 198.15 99.24 o 5 3 0 385.68 321.34 129.18 o 6 3 0 21494.89 20201.69 747.26 o 7 3 0 2459.65 2613.48 331.38 o -7 4 0 1696.11 2174.45 317.30 o -6 4 0 26878.24 26034.42 904.45 o -5 4 0 4030.40 3951.96 194.23 o -4 4 0 137.17 34.68 156.06 o -3 4 0 2071.53 1798.32 117.97 o -2 4 0 20074.06 18000.21 486.47 o -1 4 0 326.42 251.08 62.73 o 0 4 0 736.40 834.80 85.18 o 1 4 0 70337.01 69210.97 1456.27 o 2 4 0 1508.95 1491.51 79.88 o 3 4 0 13635.87 13948.88 260.28 o 4 4 0 5142.33 5378.89 237.40 o 5 4 0 9574.60 9999.30 360.50 o 6 4 0 7665.22 7426.01 540.21 o -7 5 0 6356.41 6016.31 466.72 o -6 5 0 2186.02 2748.33 305.15 o -5 5 0 41.74 -3.21 62.00 o -4 5 0 2502.05 2308.57 152.73 o -3 5 0 137.08 173.55 63.34 o -2 5 0 5401.86 5215.46 270.51 o -1 5 0 912.31 918.24 165.93 o 0 5 0 10498.69 9954.30 278.90 o 1 5 0 14209.62 14289.13 242.67 o 2 5 0 4761.49 4823.34 193.86 o 3 5 0 1181.46 1657.38 257.40 o 4 5 0 1154.90 1442.56 271.00 o 5 5 0 1096.82 1212.36 269.70 o 6 5 0 357.07 306.77 171.44 o -7 6 0 1457.38 1549.57 291.07 o -6 6 0 7691.52 7617.27 307.72 o -5 6 0 6656.95 6874.86 274.32 o -4 6 0 334.19 327.33 86.65 o -3 6 0 7690.19 7869.87 252.66 o -2 6 0 1710.00 1559.77 187.30 o -1 6 0 1080.11 1030.21 124.07 o 0 6 0 7217.80 7093.88 259.40 o 1 6 0 1267.00 1281.15 148.53 o 2 6 0 9925.91 10132.91 310.31 o 3 6 0 1509.98 1818.62 286.86 o 4 6 0 8478.25 8050.89 546.69 o 5 6 0 7484.22 8013.33 585.05 o 6 6 0 8382.88 8205.65 635.08 o -6 7 0 5141.95 5550.08 545.80 o -5 7 0 442.62 193.90 90.64 o -4 7 0 3366.97 3335.81 191.05 o -3 7 0 22572.52 22334.17 477.11 o -2 7 0 3055.40 3035.51 260.64 o -1 7 0 363.14 462.91 106.77 o 0 7 0 9893.09 9433.99 327.07 o 1 7 0 7201.96 7310.99 281.90 o 2 7 0 157.89 206.23 137.60 o 3 7 0 649.99 345.30 180.50 o 4 7 0 36499.37 33153.82 1255.75 o 5 7 0 3888.12 3810.30 478.70 o -6 8 0 2.99 -64.40 71.52 o -5 8 0 3324.03 3659.58 333.65 o -4 8 0 9929.01 8819.84 461.05 o -3 8 0 6429.97 6251.37 382.86 o -2 8 0 287.39 109.60 114.78 o -1 8 0 15978.46 15968.26 504.44 o 0 8 0 3752.86 3856.41 249.71 o 1 8 0 962.33 978.84 140.85 o 2 8 0 19011.11 17375.68 477.84 o 3 8 0 384.93 234.25 172.41 o 4 8 0 4414.06 5245.41 543.29 o -5 9 0 3767.92 3235.44 336.88 o -4 9 0 3.20 -33.02 116.23 o -3 9 0 2.43 -56.98 122.22 o -2 9 0 1250.57 1246.03 221.30 o -1 9 0 6697.83 6556.16 319.64 o 0 9 0 121.13 25.60 84.13 o 1 9 0 533.27 492.62 122.55 o 2 9 0 1755.35 1257.69 293.98 o 3 9 0 1724.29 1508.13 325.55 o -4 10 0 3767.00 4822.73 415.88 o -3 10 0 274.42 277.63 151.52 o -2 10 0 310.71 375.74 157.03 o -1 10 0 56.11 38.27 130.48 o 0 10 0 14393.28 13968.41 489.74 o 1 10 0 47.18 72.66 134.53 o 2 10 0 2489.69 2900.99 447.61 o -2 11 0 19985.58 22592.90 885.35 o -1 11 0 415.07 573.05 156.44 o 0 11 0 929.85 867.97 174.17 o 0 -11 1 1170.96 1308.25 197.06 o 1 -11 1 3978.72 4437.06 332.43 o 2 -11 1 2484.04 2676.61 335.59 o 3 -11 1 2478.59 3199.67 367.32 o -2 -10 1 8756.43 8549.66 651.43 o -1 -10 1 1888.21 1821.52 205.59 o 0 -10 1 8.68 68.62 97.11 o 1 -10 1 30600.99 28937.18 733.92 o 2 -10 1 148.69 218.38 143.92 o 3 -10 1 543.40 724.44 201.71 o 4 -10 1 11528.44 12209.89 614.52 o -3 -9 1 2060.44 1848.25 362.79 o -2 -9 1 33.57 75.76 144.56 o -1 -9 1 17415.16 16227.74 484.21 o 0 -9 1 870.26 916.45 153.52 o 1 -9 1 842.22 994.24 159.78 o 2 -9 1 1337.16 1524.96 236.68 o 3 -9 1 3004.21 2740.40 299.33 o 4 -9 1 1427.03 1528.36 254.65 o 5 -9 1 2.95 -56.66 117.21 o -4 -8 1 433.08 422.68 211.75 o -3 -8 1 693.38 615.49 214.17 o -2 -8 1 736.63 480.39 121.41 o -1 -8 1 2152.89 2090.34 181.60 o 0 -8 1 3601.38 3757.19 350.97 o 1 -8 1 569.77 616.73 130.15 o 2 -8 1 34.25 -11.98 96.48 o 3 -8 1 348.00 313.25 140.84 o 4 -8 1 2801.29 2525.25 276.34 o 5 -8 1 4611.58 4462.36 246.80 o 6 -8 1 276.71 129.48 124.89 o -5 -7 1 6498.39 6548.75 591.37 o -4 -7 1 107.20 105.06 142.46 o -3 -7 1 7001.34 5760.86 467.85 o -2 -7 1 648.30 610.27 182.36 o -1 -7 1 18042.87 17676.42 598.09 o 0 -7 1 16018.96 16384.91 477.64 o 1 -7 1 1146.30 1222.54 146.30 o 2 -7 1 16827.38 15956.89 567.08 o 3 -7 1 7888.45 8150.19 336.72 o 4 -7 1 6973.71 6708.14 265.22 o 5 -7 1 2592.18 3028.28 204.24 o 6 -7 1 138.15 133.51 87.37 o -6 -6 1 1496.50 1253.48 321.99 o -5 -6 1 18934.83 20630.68 959.17 o -4 -6 1 52.37 64.59 138.57 o -3 -6 1 12866.84 11683.92 620.99 o -2 -6 1 7911.92 7775.15 271.08 o -1 -6 1 19330.86 19010.45 435.72 o 0 -6 1 1693.27 1840.89 147.66 o 1 -6 1 6214.91 6131.25 246.77 o 2 -6 1 31529.56 29386.42 767.82 o 3 -6 1 0.49 29.10 57.22 o 4 -6 1 3442.33 3142.62 178.21 o 5 -6 1 10587.15 10265.24 742.08 o 6 -6 1 1207.93 1454.44 161.37 o 7 -6 1 850.59 543.13 189.08 o -6 -5 1 1908.25 1990.22 347.08 o -5 -5 1 117.63 173.06 131.29 o -4 -5 1 208.58 220.49 130.32 o -3 -5 1 19647.12 19242.68 761.51 o -2 -5 1 1029.80 1112.83 81.48 o -1 -5 1 8705.70 9563.33 203.73 o 0 -5 1 560.56 366.73 77.52 o 1 -5 1 9694.87 9202.05 346.92 o 2 -5 1 19564.63 19316.17 548.95 o 3 -5 1 3602.37 3844.29 250.76 o 4 -5 1 2868.61 2851.33 204.95 o 5 -5 1 7136.77 6712.41 262.15 o 6 -5 1 3249.12 3425.17 335.59 o 7 -5 1 1037.16 1103.90 237.32 o -6 -4 1 308.64 341.58 165.29 o -5 -4 1 2709.09 2630.10 236.27 o -4 -4 1 3869.42 3388.68 200.60 o -3 -4 1 9970.49 10384.03 304.36 o -2 -4 1 17791.10 18143.00 515.38 o -1 -4 1 29683.24 30742.78 748.69 o 0 -4 1 733.14 904.88 86.94 o 1 -4 1 3888.76 3628.22 213.04 o 2 -4 1 243.95 171.27 80.46 o 3 -4 1 7867.67 7921.06 317.62 o 4 -4 1 1487.40 1624.83 127.69 o 5 -4 1 5479.67 6048.78 237.25 o 6 -4 1 3598.31 2981.28 316.32 o 7 -4 1 311.05 167.55 145.21 o -7 -3 1 8653.58 8075.49 507.35 o -6 -3 1 5130.10 4690.96 363.11 o -5 -3 1 6519.30 5908.17 352.42 o -4 -3 1 9099.74 8882.17 390.31 o -3 -3 1 308.56 332.16 52.53 o -2 -3 1 39120.48 39290.05 468.78 o -1 -3 1 316.67 310.20 72.72 o 0 -3 1 11808.22 11106.56 196.83 o 1 -3 1 52119.64 50491.59 928.41 o 2 -3 1 9789.31 9207.56 299.33 o 3 -3 1 70.06 119.73 57.23 o 4 -3 1 190.33 170.45 64.55 o 5 -3 1 20958.03 21363.23 454.19 o 6 -3 1 1494.72 1196.66 223.56 o 7 -3 1 14.12 2.91 110.24 o -7 -2 1 25982.46 24973.42 933.76 o -6 -2 1 459.33 524.99 162.21 o -5 -2 1 2728.99 2369.36 254.81 o -4 -2 1 16124.67 16513.13 558.18 o -3 -2 1 8816.47 9053.50 255.37 o -2 -2 1 2407.61 2506.54 249.55 o -1 -2 1 17524.02 18100.40 263.08 o 0 -2 1 112489.80 101764.14 1423.74 o 1 -2 1 17959.81 18539.45 402.77 o 2 -2 1 10921.94 12265.58 324.58 o 3 -2 1 49754.23 47215.11 670.48 o 4 -2 1 2896.20 3010.30 281.68 o 5 -2 1 5368.61 5291.23 343.68 o 6 -2 1 2264.33 2756.10 303.37 o 7 -2 1 946.50 914.01 229.72 o -7 -1 1 5311.21 5249.14 434.82 o -6 -1 1 91.05 -87.26 98.43 o -5 -1 1 10789.58 10381.55 478.86 o -4 -1 1 11121.54 11060.66 439.36 o -3 -1 1 2945.43 3020.79 102.80 o -2 -1 1 21467.39 21660.44 511.23 o -1 -1 1 29.10 159.62 38.85 o 0 -1 1 1995.67 2256.82 48.98 o 1 -1 1 1813.17 1855.85 87.26 o 2 -1 1 346.68 175.00 51.97 o 3 -1 1 4825.08 4837.95 148.55 o 4 -1 1 4393.83 4542.21 399.21 o 5 -1 1 3310.89 3957.94 300.30 o 6 -1 1 148.54 291.23 140.52 o 7 -1 1 1223.64 1073.79 239.91 o -7 0 1 1.63 58.60 142.14 o -6 0 1 1506.14 1313.54 235.06 o -5 0 1 265.34 373.96 136.15 o -4 0 1 4555.42 4714.46 138.10 o -3 0 1 9031.42 8695.08 174.17 o -2 0 1 4522.11 4476.66 99.80 o -1 0 1 19440.99 20271.46 414.10 o 1 0 1 23904.09 24120.77 419.28 o 2 0 1 3796.25 4097.15 112.34 o 3 0 1 8536.12 9011.51 198.06 o 4 0 1 44543.30 44000.84 638.65 o 5 0 1 882.38 1006.44 189.73 o 6 0 1 215.52 234.25 131.61 o 7 0 1 7949.85 7782.32 513.02 o -7 1 1 3402.29 3873.11 390.79 o -6 1 1 7307.83 7644.72 457.16 o -5 1 1 2610.05 2905.03 275.69 o -4 1 1 68673.13 66827.01 890.61 o -3 1 1 11066.24 11535.59 230.35 o -2 1 1 109.97 192.53 47.84 o -1 1 1 142606.22 136283.80 1528.80 o 0 1 1 791.15 794.37 48.89 o 1 1 1 11912.31 12726.05 192.32 o 2 1 1 74120.91 74897.63 1306.33 o 3 1 1 10771.28 10260.70 331.87 o 4 1 1 788.23 822.54 146.02 o 5 1 1 2720.68 2739.26 263.55 o 6 1 1 17356.80 17575.58 705.17 o 7 1 1 3078.25 2802.88 343.04 o -7 2 1 708.48 910.28 228.26 o -6 2 1 45444.72 47643.05 1316.29 o -5 2 1 1432.62 1531.27 213.69 o -4 2 1 446.72 422.33 70.14 o -3 2 1 47450.64 46403.46 653.65 o -2 2 1 1941.83 1575.07 86.26 o -1 2 1 274.46 276.37 36.83 o 0 2 1 16472.49 16495.84 483.23 o 1 2 1 43433.22 42552.83 841.03 o 2 2 1 10516.72 10670.50 203.94 o 3 2 1 3669.31 3536.48 125.95 o 4 2 1 1234.47 1486.27 173.54 o 5 2 1 122.30 85.96 101.83 o 6 2 1 7735.62 7081.84 438.22 o 7 2 1 73.69 159.94 154.11 o -7 3 1 3784.78 3392.80 372.34 o -6 3 1 1630.87 1565.76 247.52 o -5 3 1 7224.47 6915.40 236.30 o -4 3 1 437.41 396.38 103.28 o -3 3 1 2343.39 2306.42 188.92 o -2 3 1 1638.16 1745.54 115.02 o -1 3 1 28.45 10.63 25.46 o 0 3 1 3863.15 3810.75 138.48 o 1 3 1 3982.11 4364.10 100.07 o 2 3 1 27950.87 28861.30 376.59 o 3 3 1 4591.29 4383.02 172.25 o 4 3 1 868.41 818.17 146.34 o 5 3 1 6249.23 6193.25 365.38 o 6 3 1 1034.57 965.81 205.11 o -7 4 1 3427.98 3584.79 381.56 o -6 4 1 3838.36 4147.99 346.76 o -5 4 1 33521.41 32615.56 675.55 o -4 4 1 380.37 261.35 71.76 o -3 4 1 29721.06 29427.84 676.11 o -2 4 1 37535.29 36439.10 903.72 o -1 4 1 18658.11 18045.04 368.88 o 0 4 1 12810.23 13520.25 304.61 o 1 4 1 3364.77 2795.36 96.90 o 2 4 1 34531.86 34754.33 450.30 o 3 4 1 2460.04 2415.25 108.84 o 4 4 1 1390.07 1315.29 136.79 o 5 4 1 47227.82 44774.44 1370.52 o 6 4 1 2575.31 2384.09 358.90 o -7 5 1 10718.27 10578.89 606.75 o -6 5 1 2218.04 2579.16 296.09 o -5 5 1 4902.83 4712.31 220.93 o -4 5 1 2484.80 2384.40 155.60 o -3 5 1 48105.71 46594.91 737.71 o -2 5 1 1177.89 1105.88 90.03 o -1 5 1 242.38 174.26 37.45 o 0 5 1 47618.05 45299.75 1080.99 o 1 5 1 5055.49 4733.65 193.18 o 2 5 1 2912.98 2874.46 159.84 o 3 5 1 19918.96 19513.19 777.86 o 4 5 1 18415.98 18366.07 809.91 o 5 5 1 7062.48 7094.79 528.39 o 6 5 1 15.87 -40.15 116.23 o -7 6 1 109.25 66.21 115.91 o -6 6 1 46.67 -36.74 97.37 o -5 6 1 8510.64 9090.37 379.70 o -4 6 1 370.18 332.58 86.21 o -3 6 1 4003.95 4139.91 184.98 o -2 6 1 1455.31 1343.66 190.38 o -1 6 1 6902.03 6600.96 561.50 o 0 6 1 8707.02 8127.38 350.08 o 1 6 1 139.05 117.77 72.13 o 2 6 1 9626.28 9195.02 336.96 o 3 6 1 724.96 861.72 223.08 o 4 6 1 314.40 318.91 163.34 o 5 6 1 103.58 106.52 140.84 o -6 7 1 929.45 1192.24 249.14 o -5 7 1 1674.58 1945.18 228.34 o -4 7 1 13601.13 13655.66 379.78 o -3 7 1 9.14 -41.93 100.05 o -2 7 1 3194.75 2976.26 253.84 o -1 7 1 272.78 459.00 133.39 o 0 7 1 4952.62 5114.19 243.71 o 1 7 1 17955.46 18029.82 461.85 o 2 7 1 3616.39 3593.38 267.92 o 3 7 1 8104.65 6901.18 522.24 o 4 7 1 1086.25 1085.44 276.18 o 5 7 1 1703.13 1725.38 360.84 o -6 8 1 1624.94 1673.42 207.38 o -5 8 1 4253.77 3996.30 338.66 o -4 8 1 14913.05 14082.42 587.32 o -3 8 1 1115.90 1395.13 217.57 o -2 8 1 1193.28 1266.27 204.46 o -1 8 1 11861.95 12482.20 414.34 o 0 8 1 17956.23 18759.49 952.94 o 1 8 1 3.41 -44.80 57.96 o 2 8 1 297.91 413.56 103.42 o 3 8 1 23613.49 23138.94 1019.88 o 4 8 1 2.04 4.53 154.60 o -5 9 1 4698.53 5658.54 414.75 o -4 9 1 2213.89 1977.43 274.07 o -3 9 1 270.05 384.48 157.84 o -2 9 1 24384.06 25485.30 842.29 o -1 9 1 2667.72 2963.97 236.14 o 0 9 1 57.23 125.79 118.50 o 1 9 1 3100.34 3313.61 237.84 o 2 9 1 199.30 228.10 176.13 o 3 9 1 1823.33 2124.91 386.74 o -4 10 1 2805.90 2813.73 328.79 o -3 10 1 190.12 180.34 150.72 o -2 10 1 3622.45 4003.59 366.02 o -1 10 1 2880.32 2987.95 295.20 o 0 10 1 765.71 1003.02 301.11 o 1 10 1 665.94 706.29 219.68 o 2 10 1 752.96 787.25 277.31 o -2 11 1 295.98 247.52 149.58 o -1 11 1 5616.15 5121.07 775.51 o 0 11 1 6.77 -101.92 95.78 o 0 -11 2 1350.09 986.40 179.12 o 1 -11 2 181.56 118.03 120.56 o 2 -11 2 873.89 1215.60 247.36 o 3 -11 2 26.41 83.53 138.57 o -2 -10 2 446.19 528.07 236.84 o -1 -10 2 4.80 -108.16 72.11 o 0 -10 2 5639.56 6047.71 331.08 o 1 -10 2 1227.31 1483.47 251.49 o 2 -10 2 2183.66 1873.66 278.28 o 3 -10 2 2034.20 1993.13 288.80 o 4 -10 2 126.65 58.28 126.43 o -3 -9 2 7216.40 6768.92 569.35 o -2 -9 2 3802.14 3353.13 427.22 o -1 -9 2 463.20 748.13 136.61 o 0 -9 2 43018.49 40707.06 977.87 o 1 -9 2 523.58 313.61 110.61 o 2 -9 2 5102.77 5028.65 358.41 o 3 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