# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' HPzv6t in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 489.09 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.1220 _cell_length_b 9.3157 _cell_length_c 22.5810 _cell_angle_alpha 90.000 _cell_angle_beta 112.831 _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 1 0 0 21906.42 17350.28 1268.94 o 2 0 0 69882.50 66385.78 2144.49 o 3 0 0 79245.56 79890.35 1347.90 o 4 0 0 170906.31 175165.55 10696.64 o 5 0 0 28153.19 29307.61 3280.78 o 6 0 0 9456.53 10532.76 720.73 o 7 0 0 1333.48 1164.41 90.09 o 8 0 0 5357.24 5578.59 693.33 o 9 0 0 3951.01 4860.39 531.10 o 10 0 0 6829.67 7677.73 1139.69 o 11 0 0 11133.58 12750.33 1711.11 o 12 0 0 142.51 215.22 60.80 o 13 0 0 10690.87 15654.61 1868.93 o 14 0 0 820.03 1103.67 98.28 o 15 0 0 4800.58 7623.32 1213.72 o 16 0 0 4741.67 8699.05 1956.81 o 1 1 0 38977.17 43131.50 1400.48 o 2 1 0 169.92 230.01 34.90 o 3 1 0 27360.02 24032.71 1121.95 o 4 1 0 28793.18 29615.91 1449.30 o 5 1 0 70556.32 73177.90 3407.67 o 6 1 0 28397.26 26960.57 2081.63 o 7 1 0 6306.66 6589.80 403.28 o 8 1 0 42286.05 46498.11 2946.23 o 9 1 0 2536.25 3057.63 227.97 o 10 1 0 20266.49 23211.43 2125.86 o 11 1 0 1919.06 2532.56 198.69 o 12 1 0 5788.15 7163.52 558.61 o 13 1 0 356.71 448.92 45.48 o 14 1 0 1585.68 2535.59 251.40 o 15 1 0 232.49 305.00 39.79 o 16 1 0 3142.16 4994.21 447.29 o 0 2 0 239204.94 263013.88 5557.97 o 1 2 0 40780.97 43062.96 1161.76 o 2 2 0 50839.09 50603.58 995.73 o 3 2 0 24433.79 25221.02 637.55 o 4 2 0 11223.66 10905.37 255.29 o 5 2 0 16924.75 16488.14 653.96 o 6 2 0 6361.72 6271.10 412.15 o 7 2 0 8586.25 7997.02 486.84 o 8 2 0 2359.68 2431.83 194.61 o 9 2 0 11653.74 13079.87 984.06 o 10 2 0 4716.14 5127.55 539.55 o 11 2 0 15225.12 17169.62 1549.32 o 12 2 0 113.92 113.11 26.24 o 13 2 0 9568.00 9466.45 778.83 o 14 2 0 631.89 722.24 82.47 o 15 2 0 3671.91 4714.97 133.65 o 16 2 0 1660.38 2322.16 270.84 o 1 3 0 16174.72 18080.40 625.95 o 2 3 0 9695.21 10310.42 314.53 o 3 3 0 11581.87 11694.18 462.47 o 4 3 0 1815.00 2088.17 62.20 o 5 3 0 18432.35 20907.89 754.66 o 6 3 0 39668.02 43309.18 1988.29 o 7 3 0 9295.05 9783.72 596.84 o 8 3 0 15427.42 17029.25 975.82 o 9 3 0 1839.00 2212.61 189.95 o 10 3 0 21089.68 20546.71 2291.54 o 11 3 0 4.08 25.14 21.98 o 12 3 0 4566.41 4745.57 454.40 o 13 3 0 35.13 69.52 37.10 o 14 3 0 2160.03 2295.16 88.94 o 15 3 0 17.72 38.18 32.73 o 0 4 0 434.86 460.11 44.60 o 1 4 0 1552.62 1481.64 51.28 o 2 4 0 9669.83 8716.10 467.77 o 3 4 0 439.47 552.10 27.36 o 4 4 0 513.06 472.67 43.06 o 5 4 0 1512.77 1278.30 52.92 o 6 4 0 7281.14 7112.29 238.34 o 7 4 0 3376.87 2909.31 183.05 o 8 4 0 1362.31 1531.31 100.57 o 9 4 0 10707.49 11503.91 572.79 o 10 4 0 468.93 444.64 46.92 o 11 4 0 7423.68 6739.79 685.53 o 12 4 0 261.88 227.99 30.42 o 13 4 0 2434.58 2520.00 386.73 o 14 4 0 1067.85 1101.12 115.35 o 15 4 0 1138.53 1132.17 86.41 o 1 5 0 5377.97 5347.04 140.23 o 2 5 0 1612.94 1605.80 46.36 o 3 5 0 2332.80 2108.57 68.80 o 4 5 0 103.85 115.50 20.71 o 5 5 0 666.43 617.62 28.31 o 6 5 0 2082.03 2147.73 97.76 o 7 5 0 4289.35 4522.30 280.55 o 8 5 0 285.20 322.55 32.73 o 9 5 0 26.51 8.71 21.57 o 10 5 0 1832.58 1853.05 89.66 o 11 5 0 301.74 300.87 32.87 o 12 5 0 1145.31 1206.07 150.77 o 13 5 0 264.57 318.30 37.42 o 14 5 0 251.54 303.23 38.92 o 0 6 0 752.56 853.88 55.64 o 1 6 0 364.78 356.58 30.30 o 2 6 0 1104.85 1126.42 35.95 o 3 6 0 2209.73 2334.63 113.27 o 4 6 0 2615.96 2757.50 135.46 o 5 6 0 299.45 300.37 38.07 o 6 6 0 2162.19 2057.32 97.02 o 7 6 0 29.10 44.48 24.95 o 8 6 0 1048.65 949.41 65.47 o 9 6 0 157.17 181.21 31.42 o 10 6 0 795.63 753.32 70.20 o 11 6 0 62.65 51.42 30.28 o 12 6 0 130.98 124.63 29.65 o 13 6 0 24.63 28.71 26.48 o 1 7 0 1534.39 1703.45 137.04 o 2 7 0 473.05 442.98 57.56 o 3 7 0 17.16 24.95 27.01 o 4 7 0 417.19 433.87 32.32 o 5 7 0 181.59 165.70 29.54 o 6 7 0 1249.96 1151.75 111.12 o 7 7 0 16.93 23.25 24.27 o 8 7 0 117.79 81.68 25.69 o 9 7 0 55.34 35.43 25.71 o 10 7 0 419.63 429.54 38.31 o 11 7 0 234.87 266.66 37.43 o 12 7 0 153.85 182.68 35.45 o 0 8 0 1002.27 1147.41 161.28 o 1 8 0 706.32 749.72 82.11 o 2 8 0 1264.34 1247.49 159.77 o 3 8 0 15.28 8.67 27.86 o 4 8 0 29.64 17.42 28.68 o 5 8 0 48.19 43.51 32.09 o 6 8 0 24.50 8.86 29.99 o 7 8 0 100.88 126.13 30.04 o 8 8 0 178.89 151.73 30.60 o 9 8 0 3.39 17.80 27.07 o 10 8 0 272.72 285.62 37.34 o 11 8 0 597.83 656.85 58.94 o 1 9 0 228.73 198.40 32.02 o 2 9 0 441.65 453.36 97.14 o 3 9 0 1140.57 1032.43 199.19 o 4 9 0 162.96 136.85 35.96 o 5 9 0 2081.08 1977.19 104.19 o 6 9 0 373.57 354.04 45.42 o 7 9 0 865.39 874.28 60.35 o 8 9 0 405.49 513.72 62.87 o 9 9 0 1.03 -3.28 35.82 o 0 10 0 4511.58 3865.12 177.66 o 1 10 0 72.69 63.45 28.61 o 2 10 0 676.26 554.10 103.67 o 3 10 0 129.05 112.58 36.58 o 4 10 0 862.58 685.66 59.35 o 5 10 0 336.31 339.60 46.67 o 6 10 0 242.38 221.46 44.39 o 7 10 0 18.91 29.25 36.67 o 1 11 0 518.24 468.34 48.57 o -16 1 1 125.01 220.95 50.30 o -15 1 1 1540.30 2414.61 224.43 o -14 1 1 268.46 436.42 59.74 o -13 1 1 40.76 69.30 28.51 o -12 1 1 2297.05 2851.53 193.78 o -11 1 1 621.44 662.76 40.38 o -10 1 1 1027.00 1186.67 103.85 o -9 1 1 4164.61 4684.22 305.45 o -8 1 1 441.85 381.51 35.28 o -7 1 1 773.83 757.29 30.49 o -6 1 1 2241.99 2444.14 170.77 o -5 1 1 8932.23 9147.69 507.48 o -4 1 1 1790.72 1654.04 55.67 o -3 1 1 7438.81 7411.65 200.51 o -2 1 1 1282.42 1667.87 19.53 o -1 1 1 4193.88 5023.86 33.32 o 0 1 1 1668.06 1355.06 27.16 o 1 1 1 26297.47 27126.84 1164.15 o 2 1 1 2695.76 3044.89 185.10 o 3 1 1 11185.72 12346.73 899.93 o 4 1 1 371.65 363.55 34.72 o 5 1 1 7515.41 7569.47 739.77 o 6 1 1 2932.61 3149.33 354.33 o 7 1 1 1239.44 1294.22 107.97 o 8 1 1 138.94 191.48 20.67 o 9 1 1 449.61 556.90 40.07 o 10 1 1 1167.54 1462.25 143.95 o 11 1 1 0.05 1.76 23.52 o 12 1 1 112.46 95.74 27.91 o 13 1 1 54.34 56.53 29.27 o 14 1 1 457.05 783.46 109.41 o 15 1 1 613.92 873.86 134.04 o 16 1 1 2.71 8.77 36.70 o -16 2 1 370.43 434.64 51.81 o -15 2 1 915.64 1091.41 82.32 o -14 2 1 112.48 146.09 35.53 o -13 2 1 1042.18 1332.08 123.22 o -12 2 1 4.20 -0.97 23.06 o -11 2 1 2259.68 2548.13 194.98 o -10 2 1 362.14 364.35 26.86 o -9 2 1 826.45 819.89 54.35 o -8 2 1 1630.05 1589.97 54.10 o -7 2 1 5873.13 5574.27 231.90 o -6 2 1 11281.48 11954.17 521.68 o -5 2 1 1917.29 2036.28 78.45 o -4 2 1 26563.12 26404.13 504.17 o -3 2 1 7505.95 8258.93 127.40 o -2 2 1 18355.65 18157.06 213.75 o -1 2 1 99912.02 109604.37 2845.74 o 0 2 1 5585.09 6598.94 194.83 o 1 2 1 7148.70 7755.22 218.72 o 2 2 1 311.69 276.33 41.56 o 3 2 1 2832.24 3434.51 168.24 o 4 2 1 1355.55 1510.33 65.63 o 5 2 1 773.07 845.07 45.49 o 6 2 1 24349.01 25608.21 1729.68 o 7 2 1 4503.80 5014.57 401.47 o 8 2 1 3567.37 3762.23 317.42 o 9 2 1 7334.07 7878.47 734.89 o 10 2 1 102.19 115.51 21.78 o 11 2 1 3758.85 4255.69 395.71 o 12 2 1 1795.41 2071.26 326.82 o 13 2 1 125.22 135.34 32.20 o 14 2 1 1657.12 2013.84 193.27 o 15 2 1 216.26 260.20 42.05 o 16 2 1 214.38 302.44 49.59 o -16 3 1 354.39 509.79 49.27 o -15 3 1 1458.53 1613.03 71.84 o -14 3 1 2681.44 2833.60 87.65 o -13 3 1 346.79 418.36 40.14 o -12 3 1 8638.82 9217.29 794.83 o -11 3 1 567.12 563.84 48.47 o -10 3 1 10537.70 10980.65 992.49 o -9 3 1 6627.77 6980.05 343.34 o -8 3 1 4208.01 4286.66 175.59 o -7 3 1 15955.74 16319.61 517.47 o -6 3 1 142.10 273.86 45.34 o -5 3 1 6652.71 6866.10 241.00 o -4 3 1 42.09 44.93 16.21 o -3 3 1 15788.77 15163.71 454.94 o -2 3 1 261.96 415.23 40.12 o -1 3 1 14022.83 14924.17 269.41 o 0 3 1 3936.40 4659.53 91.85 o 1 3 1 31156.90 33289.85 1197.64 o 2 3 1 6307.72 6995.74 265.92 o 3 3 1 14111.01 14516.43 683.79 o 4 3 1 26700.74 27946.59 1146.39 o 5 3 1 3831.04 4529.34 156.92 o 6 3 1 13750.11 14823.93 854.90 o 7 3 1 244.38 227.00 21.66 o 8 3 1 6748.19 7617.11 461.26 o 9 3 1 164.04 187.12 22.36 o 10 3 1 6272.62 6376.65 361.37 o 11 3 1 84.59 101.01 25.06 o 12 3 1 2282.39 2670.90 208.87 o 13 3 1 351.76 348.89 38.26 o 14 3 1 3394.99 3836.82 297.15 o 15 3 1 1522.93 2029.44 112.75 o -15 4 1 1610.87 1908.51 78.64 o -14 4 1 363.18 326.04 40.67 o -13 4 1 4120.48 4203.86 485.17 o -12 4 1 2056.79 2067.85 196.05 o -11 4 1 1716.20 1710.61 136.31 o -10 4 1 2804.37 2673.94 247.98 o -9 4 1 11495.51 12265.98 569.88 o -8 4 1 5845.74 6184.29 132.79 o -7 4 1 14141.95 14567.57 269.12 o -6 4 1 19716.19 20139.24 771.76 o -5 4 1 17722.07 17633.91 374.77 o -4 4 1 54032.07 53503.75 685.64 o -3 4 1 536.82 543.42 44.56 o -2 4 1 39124.16 41208.28 795.15 o -1 4 1 5253.87 5252.66 145.51 o 0 4 1 9450.59 10871.31 297.83 o 1 4 1 2958.17 3301.09 128.22 o 2 4 1 524.59 494.20 22.90 o 3 4 1 3084.14 3424.77 152.40 o 4 4 1 3356.27 3624.18 51.50 o 5 4 1 1221.03 1329.56 93.59 o 6 4 1 10545.91 11091.92 442.56 o 7 4 1 12497.88 13289.20 567.90 o 8 4 1 1801.97 1910.65 121.76 o 9 4 1 29430.98 27575.98 3177.58 o 10 4 1 200.76 184.78 26.88 o 11 4 1 7421.26 6890.89 844.19 o 12 4 1 2816.07 2812.85 419.89 o 13 4 1 3197.78 2893.20 339.21 o 14 4 1 1654.38 1664.75 77.01 o 15 4 1 263.05 297.93 43.65 o -15 5 1 253.98 285.76 44.67 o -14 5 1 3701.36 4819.89 639.20 o -13 5 1 63.09 88.24 27.91 o -12 5 1 9973.33 9985.42 1136.59 o -11 5 1 1130.46 1118.61 138.13 o -10 5 1 6711.25 6736.04 246.80 o -9 5 1 3893.56 3933.16 210.33 o -8 5 1 12758.63 13205.98 490.77 o -7 5 1 15986.01 16555.54 520.42 o -6 5 1 1575.48 1586.84 98.75 o -5 5 1 1626.62 1410.98 43.93 o -4 5 1 10825.76 10624.27 262.19 o -3 5 1 20274.58 21726.30 604.65 o -2 5 1 3365.23 3503.75 147.13 o -1 5 1 27381.24 27482.89 480.89 o 0 5 1 58.06 46.79 19.98 o 1 5 1 25369.92 28964.46 1238.43 o 2 5 1 3661.00 3445.36 155.13 o 3 5 1 21683.05 21564.85 1144.75 o 4 5 1 31588.93 33107.39 1556.47 o 5 5 1 771.46 1002.79 39.04 o 6 5 1 12647.05 12635.06 327.97 o 7 5 1 92.53 98.83 25.91 o 8 5 1 13595.26 13404.67 670.80 o 9 5 1 392.30 403.31 33.77 o 10 5 1 2654.46 2528.25 241.89 o 11 5 1 7.81 -1.58 22.63 o 12 5 1 5101.34 5321.16 867.34 o 13 5 1 79.89 111.75 29.86 o 14 5 1 3061.49 3359.20 246.05 o -14 6 1 13.68 17.12 25.98 o -13 6 1 3368.79 3798.83 559.88 o -12 6 1 1434.89 1537.71 131.95 o -11 6 1 1002.34 994.78 49.23 o -10 6 1 1328.41 1438.71 102.12 o -9 6 1 5097.94 5021.14 305.18 o -8 6 1 624.80 634.10 66.11 o -7 6 1 6686.06 6764.69 404.11 o -6 6 1 9051.30 8981.08 403.55 o -5 6 1 10878.95 10683.19 517.82 o -4 6 1 18731.19 19093.62 596.00 o -3 6 1 3505.25 3909.42 104.31 o -2 6 1 39415.00 42091.66 1651.32 o -1 6 1 3223.21 3383.10 178.32 o 0 6 1 13154.18 13180.45 775.76 o 1 6 1 1529.24 1505.14 73.90 o 2 6 1 10910.93 12102.26 459.24 o 3 6 1 11394.18 12171.69 530.61 o 4 6 1 4219.92 4383.23 240.00 o 5 6 1 2217.99 2254.19 176.14 o 6 6 1 4775.91 4739.40 318.63 o 7 6 1 9241.68 8474.85 643.27 o 8 6 1 957.94 916.11 61.45 o 9 6 1 13395.69 13146.90 1733.21 o 10 6 1 512.20 467.96 37.46 o 11 6 1 2463.15 2323.01 309.86 o 12 6 1 597.02 545.75 77.89 o 13 6 1 1920.09 2276.60 367.30 o -13 7 1 25.01 51.41 31.33 o -12 7 1 2532.26 3028.30 85.28 o -11 7 1 180.94 194.76 33.86 o -10 7 1 2772.77 2929.10 290.63 o -9 7 1 466.39 503.00 46.10 o -8 7 1 2512.92 2392.18 290.90 o -7 7 1 5090.16 4520.59 481.04 o -6 7 1 146.05 153.55 29.18 o -5 7 1 3029.65 3220.78 202.63 o -4 7 1 4074.28 4285.85 243.76 o -3 7 1 14268.63 15314.71 484.16 o -2 7 1 9.82 32.77 26.01 o -1 7 1 24667.14 25584.83 1212.88 o 0 7 1 305.14 326.22 43.28 o 1 7 1 23658.93 25769.41 1670.46 o 2 7 1 3563.68 3778.17 195.69 o 3 7 1 20017.01 23614.05 1640.67 o 4 7 1 11045.67 12432.51 711.46 o 5 7 1 3948.46 3636.46 316.53 o 6 7 1 7689.23 6986.39 557.10 o 7 7 1 1586.66 1303.78 116.21 o 8 7 1 3856.62 3432.36 352.39 o 9 7 1 79.15 114.20 29.50 o 10 7 1 2003.71 2105.52 274.89 o 11 7 1 35.57 27.95 29.33 o 12 7 1 1401.09 1777.06 274.26 o -11 8 1 1333.56 1298.39 98.23 o -10 8 1 123.08 131.22 31.87 o -9 8 1 1537.94 1511.96 91.68 o -8 8 1 175.71 204.91 32.18 o -7 8 1 3527.52 3352.36 148.59 o -6 8 1 3616.97 3340.20 131.00 o -5 8 1 1464.68 1204.54 59.08 o -4 8 1 4151.73 4079.53 492.86 o -3 8 1 3390.44 3348.00 265.47 o -2 8 1 17973.52 18256.86 1608.38 o -1 8 1 3162.80 3265.96 400.93 o 0 8 1 8330.40 8582.98 1201.42 o 1 8 1 87.95 96.24 29.80 o 2 8 1 11575.93 12752.14 1637.18 o 3 8 1 7069.49 7388.83 893.72 o 4 8 1 1995.66 1805.24 86.48 o 5 8 1 2209.38 1909.12 81.86 o 6 8 1 2720.75 2582.05 222.43 o 7 8 1 3178.19 2705.39 179.69 o 8 8 1 495.37 443.28 41.28 o 9 8 1 3063.68 3190.10 323.65 o 10 8 1 187.76 208.72 35.89 o 11 8 1 640.95 703.30 69.56 o -9 9 1 482.80 550.21 52.32 o -8 9 1 1448.74 1695.24 77.77 o -7 9 1 1643.00 1763.91 93.67 o -6 9 1 370.31 368.04 44.06 o -5 9 1 2117.98 2007.35 212.53 o -4 9 1 272.48 210.85 37.58 o -3 9 1 6562.05 6637.65 856.65 o -2 9 1 89.22 77.31 27.02 o -1 9 1 3202.46 2825.06 395.38 o 0 9 1 854.43 737.20 121.12 o 1 9 1 3936.30 3971.99 639.90 o 2 9 1 1071.51 987.41 142.27 o 3 9 1 2862.17 2236.99 80.22 o 4 9 1 1958.60 1855.23 142.74 o 5 9 1 1749.38 1358.07 85.68 o 6 9 1 2670.78 2186.07 131.99 o 7 9 1 767.74 943.99 61.21 o 8 9 1 3245.95 3392.74 272.52 o 9 9 1 6.61 -22.41 30.22 o -7 10 1 822.26 876.26 131.29 o -6 10 1 1227.54 1389.12 107.20 o -5 10 1 372.90 286.37 44.04 o -4 10 1 1078.08 890.68 58.48 o -3 10 1 401.85 317.16 42.69 o -2 10 1 2227.02 2260.52 355.20 o -1 10 1 5.90 10.18 28.68 o 0 10 1 1061.34 899.65 85.02 o 1 10 1 72.34 49.24 29.84 o 2 10 1 1330.79 1196.26 78.62 o 3 10 1 886.92 780.42 62.41 o 4 10 1 325.34 272.46 42.84 o 5 10 1 1225.25 1207.46 234.68 o 6 10 1 138.49 158.05 41.48 o -2 11 1 39.78 10.36 33.87 o -1 11 1 319.01 299.30 39.06 o 0 11 1 152.85 127.93 33.41 o 1 11 1 40.04 23.75 33.82 o -17 0 2 2857.63 5878.63 239.40 o -16 0 2 7.59 22.98 44.46 o -15 0 2 5550.28 9076.26 1191.98 o -14 0 2 204.99 231.07 49.39 o -13 0 2 5981.56 7892.56 653.32 o -12 0 2 54.85 64.10 34.87 o -11 0 2 15879.07 17808.90 648.91 o -10 0 2 6885.41 6467.07 119.54 o -9 0 2 25102.32 25041.61 1045.82 o -8 0 2 12488.62 12284.97 859.33 o 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