# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sun011m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 700.37 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.3593 _cell_length_b 9.4129 _cell_length_c 25.7433 _cell_angle_alpha 90.000 _cell_angle_beta 93.045 _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 2 0 0 48994.59 51156.32 966.21 o 4 0 0 290613.94 249863.09 5223.55 o 6 0 0 4282.60 4971.82 585.20 o 8 0 0 10090.86 10206.77 432.31 o 10 0 0 25284.10 26952.08 1397.68 o 12 0 0 2430.46 3949.43 569.34 o 1 1 0 151487.88 138868.80 4451.10 o 2 1 0 15226.76 17092.60 348.58 o 3 1 0 10011.96 10949.63 247.69 o 4 1 0 90748.93 92104.23 1601.85 o 5 1 0 57024.61 58199.90 1045.06 o 6 1 0 82737.94 83768.46 1448.61 o 7 1 0 29137.21 29791.03 580.25 o 8 1 0 52840.83 54863.61 1155.84 o 9 1 0 1973.74 2086.57 185.38 o 10 1 0 12045.85 11923.44 563.82 o 11 1 0 29431.80 28799.77 1112.07 o 12 1 0 4578.60 4462.21 421.48 o 0 2 0 24066.97 24486.29 705.93 o 1 2 0 10546.38 12298.11 386.53 o 2 2 0 225719.77 205146.67 4495.16 o 3 2 0 132642.95 133160.72 2945.72 o 4 2 0 19213.43 20024.60 427.03 o 5 2 0 70737.32 70562.82 1251.00 o 6 2 0 76622.88 78611.92 1576.98 o 7 2 0 105600.62 106227.61 1834.19 o 8 2 0 5064.19 4554.54 302.71 o 9 2 0 27672.35 26669.71 627.74 o 10 2 0 8238.70 8629.84 480.68 o 11 2 0 8700.68 7728.48 490.68 o 12 2 0 2542.48 2860.66 364.02 o 1 3 0 134388.42 130993.88 2988.48 o 2 3 0 17891.02 18844.88 581.39 o 3 3 0 173243.47 167716.88 3707.79 o 4 3 0 42162.79 42645.64 1008.26 o 5 3 0 5663.02 5957.34 195.81 o 6 3 0 18218.00 18075.25 717.54 o 7 3 0 21139.12 21092.63 717.68 o 8 3 0 13900.37 13743.16 468.81 o 9 3 0 19236.64 19542.14 805.80 o 10 3 0 3.46 44.78 155.65 o 11 3 0 4.37 4.86 186.56 o 12 3 0 606.41 967.49 269.94 o 0 4 0 29227.63 30545.12 919.36 o 1 4 0 22023.44 23546.75 515.53 o 2 4 0 281729.81 251341.70 6761.36 o 3 4 0 626.55 684.07 78.50 o 4 4 0 35.98 574.71 303.31 o 5 4 0 21975.96 22462.12 498.11 o 6 4 0 35499.17 34774.65 1000.35 o 7 4 0 1475.60 1450.00 191.21 o 8 4 0 25960.22 25204.79 735.78 o 9 4 0 32780.23 31731.46 750.09 o 10 4 0 2982.67 3215.32 216.29 o 11 4 0 1653.00 1851.75 307.42 o 12 4 0 20175.31 20150.21 901.37 o 1 5 0 1034.98 1052.52 98.46 o 2 5 0 17064.87 16494.46 455.07 o 3 5 0 1708.54 1637.59 243.30 o 4 5 0 52866.82 53484.22 1273.83 o 5 5 0 5545.20 6528.70 451.09 o 6 5 0 75728.48 75438.76 1780.29 o 7 5 0 336.76 576.49 151.67 o 8 5 0 23768.52 22425.10 693.46 o 9 5 0 29088.93 27460.21 987.08 o 10 5 0 28284.11 27463.62 702.14 o 11 5 0 3.83 229.89 202.31 o 0 6 0 117197.52 117835.73 3286.82 o 1 6 0 26603.03 27745.09 633.25 o 2 6 0 580.77 615.38 95.06 o 3 6 0 3535.65 2847.10 585.52 o 4 6 0 62897.26 61953.05 1479.31 o 5 6 0 70910.94 71963.87 1708.84 o 6 6 0 75.97 322.08 126.86 o 7 6 0 3251.08 3297.06 288.40 o 8 6 0 20097.02 20624.75 953.64 o 9 6 0 27234.17 26700.99 830.98 o 10 6 0 2297.42 2500.24 276.21 o 11 6 0 1068.65 1140.16 293.98 o 1 7 0 62712.08 63410.99 1325.07 o 2 7 0 79.33 40.08 81.70 o 3 7 0 24488.63 23589.16 661.24 o 4 7 0 406.90 487.81 109.67 o 5 7 0 21335.64 21372.35 623.31 o 6 7 0 2135.15 2134.77 249.73 o 7 7 0 1643.97 1646.64 239.50 o 8 7 0 1747.43 1577.49 256.84 o 9 7 0 52.36 25.61 183.01 o 10 7 0 262.27 537.92 207.14 o 11 7 0 10610.09 11047.51 590.80 o 0 8 0 43250.73 44325.74 1398.38 o 1 8 0 6026.09 6367.80 249.32 o 2 8 0 37.27 251.52 209.21 o 3 8 0 19229.50 19467.59 596.30 o 4 8 0 9724.31 9111.54 458.68 o 5 8 0 36.83 -59.92 132.35 o 6 8 0 12810.01 13384.25 612.34 o 7 8 0 34328.92 34000.68 1200.40 o 8 8 0 508.14 841.69 225.12 o 9 8 0 1673.14 1650.21 565.60 o 10 8 0 14618.57 15183.82 666.74 o 1 9 0 579.94 640.35 133.37 o 2 9 0 971.07 920.49 143.35 o 3 9 0 5675.01 5902.22 342.91 o 4 9 0 14679.51 14132.67 636.09 o 5 9 0 4820.61 5056.23 394.06 o 6 9 0 7920.52 8055.62 495.33 o 7 9 0 11524.66 12653.62 643.66 o 8 9 0 12753.55 13314.66 1062.14 o 9 9 0 2334.63 2373.49 357.18 o 0 10 0 5358.94 5694.93 398.12 o 1 10 0 5256.70 5542.54 316.55 o 2 10 0 17306.05 16856.58 627.53 o 3 10 0 16061.02 15623.82 557.00 o 4 10 0 1034.41 1038.21 245.70 o 5 10 0 130.31 -87.98 176.34 o 6 10 0 6488.77 7233.24 514.42 o 7 10 0 10968.62 12146.10 672.88 o 8 10 0 389.34 343.99 253.84 o 1 11 0 2655.43 2892.26 266.08 o 2 11 0 222.54 287.43 156.07 o 3 11 0 2133.46 2435.49 255.73 o 4 11 0 812.34 926.91 242.33 o 5 11 0 4.20 300.71 208.59 o 6 11 0 1324.23 1518.66 316.73 o 7 11 0 401.25 1105.08 466.67 o 0 12 0 6.81 95.67 271.60 o 1 12 0 5896.96 5517.63 361.66 o 2 12 0 64.30 178.65 156.73 o 3 12 0 3762.63 4129.71 410.85 o 4 12 0 1203.15 1288.90 284.90 o 5 12 0 7921.08 8839.21 845.61 o 1 13 0 94.24 41.73 201.90 o -11 0 1 17014.98 16912.60 1055.14 o -9 0 1 7285.26 7426.59 586.14 o -7 0 1 12853.67 12899.50 492.41 o -5 0 1 12918.48 12702.77 651.47 o -3 0 1 363025.84 282803.25 5885.96 o -1 0 1 6448.15 6497.11 206.16 o 1 0 1 278180.03 210764.45 8311.19 o 3 0 1 18460.54 19494.43 397.89 o 5 0 1 78213.47 73576.26 1598.56 o 7 0 1 44004.57 43494.17 3033.36 o 9 0 1 22101.97 22402.05 1175.54 o 11 0 1 7335.35 8411.73 740.14 o -12 1 1 134.79 181.91 227.31 o -11 1 1 19213.23 18670.42 783.55 o -10 1 1 42534.39 44783.57 1456.99 o -9 1 1 32859.63 34758.83 1410.51 o -8 1 1 14767.94 15626.50 486.94 o -7 1 1 59554.04 59513.02 1068.68 o -6 1 1 9747.87 10546.55 349.88 o -5 1 1 37305.09 36450.20 666.18 o -4 1 1 178740.53 175739.95 3362.55 o -3 1 1 8705.15 9395.04 217.88 o -2 1 1 8319.17 9320.28 303.70 o -1 1 1 269.07 478.37 35.74 o 0 1 1 132339.80 109483.09 2662.84 o 1 1 1 3605.20 4032.04 108.34 o 2 1 1 1961.29 2420.97 86.52 o 3 1 1 51461.84 55733.48 976.00 o 4 1 1 283.12 690.00 122.95 o 5 1 1 7724.99 7331.74 185.90 o 6 1 1 427.52 545.54 58.96 o 7 1 1 310.02 417.59 73.63 o 8 1 1 1825.94 1712.02 125.84 o 9 1 1 669.70 586.73 183.46 o 10 1 1 3591.70 3438.19 329.47 o 11 1 1 19.46 154.82 196.02 o 12 1 1 2074.44 1890.83 380.34 o -12 2 1 9599.25 9947.21 854.94 o -11 2 1 1179.73 1720.39 346.97 o -10 2 1 48465.74 47304.73 1533.09 o -9 2 1 248.32 592.52 110.50 o -8 2 1 65732.29 63804.92 1291.90 o -7 2 1 7100.89 7827.84 224.52 o -6 2 1 141055.36 139435.23 2716.72 o -5 2 1 17079.17 17886.34 530.58 o -4 2 1 39117.97 40769.06 1051.27 o -3 2 1 24856.41 26726.07 640.73 o -2 2 1 8408.59 8341.41 284.15 o -1 2 1 78729.97 79439.08 1765.33 o 0 2 1 14296.68 15184.01 324.54 o 1 2 1 42547.97 44822.57 1242.10 o 2 2 1 11060.42 12068.27 304.04 o 3 2 1 170684.78 162259.03 3576.54 o 4 2 1 31474.62 32160.05 655.82 o 5 2 1 14192.21 14295.95 301.85 o 6 2 1 1821.13 1987.29 98.50 o 7 2 1 58608.87 58607.73 1215.11 o 8 2 1 2020.66 2211.53 152.29 o 9 2 1 8703.51 8446.52 286.06 o 10 2 1 2480.26 2461.23 298.75 o 11 2 1 15839.33 16355.40 897.64 o 12 2 1 6.85 194.90 224.71 o -12 3 1 45535.82 46729.61 2260.09 o -11 3 1 11839.35 12304.82 622.34 o -10 3 1 3.99 133.99 106.54 o -9 3 1 4698.59 4754.67 227.53 o -8 3 1 22082.75 21741.79 654.99 o -7 3 1 35532.04 35984.46 802.18 o -6 3 1 60788.74 59045.48 3120.89 o -5 3 1 205.62 230.99 64.44 o -4 3 1 29.41 138.47 52.51 o -3 3 1 3388.67 3456.99 236.91 o -2 3 1 118802.51 113524.38 3091.87 o -1 3 1 26150.09 27230.58 565.91 o 0 3 1 48696.00 50165.10 998.20 o 1 3 1 37118.11 38209.38 886.64 o 2 3 1 95021.28 97882.29 2307.80 o 3 3 1 25879.44 27571.50 666.63 o 4 3 1 8304.67 8511.67 259.57 o 5 3 1 7831.09 7821.77 208.43 o 6 3 1 3315.13 3338.56 187.73 o 7 3 1 16.89 164.93 97.09 o 8 3 1 10116.95 9573.41 375.28 o 9 3 1 1196.19 1272.46 141.79 o 10 3 1 64.49 38.06 165.84 o 11 3 1 3741.44 3951.78 448.47 o 12 3 1 7252.81 8348.92 556.54 o -12 4 1 2867.30 2900.48 377.11 o -11 4 1 13740.30 12784.32 668.27 o -10 4 1 798.67 925.68 147.79 o -9 4 1 20.15 258.11 110.41 o -8 4 1 19261.66 18731.39 595.22 o -7 4 1 267.68 401.18 135.33 o -6 4 1 2639.91 2796.55 168.72 o -5 4 1 72941.66 74470.05 1477.42 o -4 4 1 41299.09 40203.26 969.77 o -3 4 1 12274.46 11914.52 426.90 o -2 4 1 1264.00 1152.42 92.72 o -1 4 1 162475.55 155200.53 2984.60 o 0 4 1 50530.96 51187.76 1037.09 o 1 4 1 1237.98 1478.36 87.07 o 2 4 1 91.50 181.91 103.86 o 3 4 1 69524.13 70793.80 1619.36 o 4 4 1 10807.61 11002.38 326.91 o 5 4 1 44697.46 46106.64 944.75 o 6 4 1 8620.97 8596.02 584.53 o 7 4 1 4491.81 5083.39 262.48 o 8 4 1 800.01 894.20 192.48 o 9 4 1 28411.77 27660.62 814.52 o 10 4 1 11972.80 11552.77 386.87 o 11 4 1 6928.57 6531.44 717.74 o 12 4 1 495.40 717.14 431.67 o -12 5 1 12408.41 12243.56 940.34 o -11 5 1 2204.85 2276.32 328.22 o -10 5 1 3781.65 3837.61 249.40 o -9 5 1 66239.19 63230.56 1606.51 o -8 5 1 3614.03 3975.60 318.75 o -7 5 1 18348.78 18437.83 698.50 o -6 5 1 33024.25 33373.81 880.43 o -5 5 1 68846.91 71635.02 1685.18 o -4 5 1 86.60 293.63 79.18 o -3 5 1 8227.84 7259.35 638.01 o -2 5 1 38193.90 37471.15 915.23 o -1 5 1 14012.74 14936.86 372.20 o 0 5 1 1561.09 1579.50 104.32 o 1 5 1 766.79 820.77 132.90 o 2 5 1 58.75 183.67 62.07 o 3 5 1 1179.80 1202.66 104.75 o 4 5 1 26651.46 27355.67 984.44 o 5 5 1 7888.33 8313.74 675.15 o 6 5 1 28261.30 30307.15 999.68 o 7 5 1 1754.11 1639.52 208.45 o 8 5 1 13446.95 12580.96 467.79 o 9 5 1 1016.16 1418.99 266.92 o 10 5 1 14063.23 13860.05 444.24 o 11 5 1 62.18 -93.75 248.50 o -11 6 1 1101.73 1146.59 190.02 o -10 6 1 8852.38 8560.27 435.92 o -9 6 1 4604.74 4338.85 317.60 o -8 6 1 39594.20 38359.73 1288.83 o -7 6 1 22.30 110.02 135.10 o -6 6 1 5317.28 5514.48 258.01 o -5 6 1 4967.69 4823.88 236.09 o -4 6 1 36923.73 34934.93 2368.86 o -3 6 1 21004.92 20226.71 564.16 o -2 6 1 20694.62 20786.58 575.76 o -1 6 1 88.23 295.23 92.68 o 0 6 1 57.82 172.47 67.31 o 1 6 1 65626.06 65850.91 1349.36 o 2 6 1 59859.64 59313.88 1411.44 o 3 6 1 1563.17 1379.38 230.90 o 4 6 1 3314.93 3376.91 188.72 o 5 6 1 66760.96 68555.10 1631.41 o 6 6 1 16843.96 16456.34 648.00 o 7 6 1 421.03 771.41 173.75 o 8 6 1 4638.24 4136.62 334.11 o 9 6 1 33954.22 33042.38 970.07 o 10 6 1 62.77 631.26 186.89 o 11 6 1 9.61 378.39 246.09 o -11 7 1 4117.67 4579.05 354.94 o -10 7 1 16683.17 16034.42 638.17 o -9 7 1 9291.06 9573.79 546.61 o -8 7 1 3270.39 3680.81 343.90 o -7 7 1 6750.54 6468.16 400.31 o -6 7 1 55.32 195.92 139.37 o -5 7 1 1588.27 1605.02 164.84 o -4 7 1 26126.84 26765.34 919.03 o -3 7 1 25852.26 26560.91 730.07 o -2 7 1 7384.30 7338.67 292.92 o -1 7 1 22215.23 21701.51 539.06 o 0 7 1 46846.67 47501.36 1260.74 o 1 7 1 50672.88 52267.04 1116.74 o 2 7 1 2536.27 2614.82 179.64 o 3 7 1 11982.96 11773.68 712.37 o 4 7 1 4539.04 4798.69 238.64 o 5 7 1 8440.45 8247.60 323.95 o 6 7 1 107.82 553.67 391.30 o 7 7 1 736.45 1017.85 200.13 o 8 7 1 12.99 237.54 176.46 o 9 7 1 5259.18 4907.23 421.40 o 10 7 1 146.98 540.29 189.13 o -10 8 1 8812.21 9626.94 522.64 o -9 8 1 580.96 713.94 248.79 o -8 8 1 864.83 991.88 244.88 o -7 8 1 6584.73 6674.72 440.62 o -6 8 1 43066.05 44632.88 1470.23 o -5 8 1 3896.72 4359.73 260.64 o -4 8 1 2569.28 2490.88 202.46 o -3 8 1 33851.88 33931.71 914.72 o -2 8 1 40029.21 38602.65 1009.54 o -1 8 1 3263.41 3459.04 195.76 o 0 8 1 295.29 322.63 114.31 o 1 8 1 4422.37 4485.48 395.51 o 2 8 1 30476.11 30954.67 838.72 o 3 8 1 19872.88 19609.45 756.34 o 4 8 1 2782.68 2935.52 214.16 o 5 8 1 2510.43 2507.66 272.33 o 6 8 1 5508.21 5024.58 377.31 o 7 8 1 38108.26 37521.79 1296.62 o 8 8 1 15378.88 14357.74 686.52 o 9 8 1 3007.95 3383.89 373.45 o 10 8 1 116.16 482.98 208.75 o -9 9 1 436.82 614.81 262.90 o -8 9 1 7737.09 8286.34 537.07 o -7 9 1 26760.69 27607.59 1979.62 o -6 9 1 667.65 892.64 228.70 o -5 9 1 3.26 165.26 170.00 o -4 9 1 11362.76 10873.34 427.78 o -3 9 1 11839.59 11837.80 444.11 o -2 9 1 722.52 783.14 139.65 o -1 9 1 1273.03 1155.24 155.58 o 0 9 1 12.51 149.65 92.75 o 1 9 1 312.02 304.44 114.46 o 2 9 1 11755.42 11277.59 425.45 o 3 9 1 9757.59 9606.29 576.35 o 4 9 1 21007.10 21036.08 832.22 o 5 9 1 954.98 991.40 234.74 o 6 9 1 32142.80 30377.13 1121.95 o 7 9 1 751.79 1122.17 331.57 o 8 9 1 20835.91 21760.99 924.62 o 9 9 1 193.41 401.84 246.92 o -8 10 1 0.31 146.02 241.21 o -7 10 1 2312.99 2041.11 330.96 o -6 10 1 4869.85 4562.66 431.25 o -5 10 1 564.12 286.09 210.76 o -4 10 1 13517.66 13274.58 637.99 o -3 10 1 451.25 683.12 161.70 o -2 10 1 601.46 846.52 164.67 o -1 10 1 7297.16 7087.84 386.42 o 0 10 1 58259.04 58775.59 1332.88 o 1 10 1 2666.82 2944.70 247.00 o 2 10 1 4631.89 4426.54 287.60 o 3 10 1 13403.41 13030.47 818.72 o 4 10 1 37828.26 35756.91 1265.77 o 5 10 1 4435.09 4325.56 402.89 o 6 10 1 1156.12 1592.25 446.37 o 7 10 1 9572.07 10416.23 628.58 o 8 10 1 1802.94 2516.44 373.90 o -7 11 1 1264.45 665.01 435.40 o -6 11 1 3187.03 3485.77 419.11 o -5 11 1 12004.49 12333.17 657.61 o -4 11 1 3282.28 3400.09 762.07 o -3 11 1 3078.28 2940.76 268.19 o -2 11 1 5132.04 5254.49 335.21 o -1 11 1 34783.85 35762.53 1032.55 o 0 11 1 3725.08 4073.79 302.42 o 1 11 1 8063.11 7857.38 393.26 o 2 11 1 21.09 -45.09 134.48 o 3 11 1 18117.34 17004.88 764.06 o 4 11 1 1331.73 1432.31 357.70 o 5 11 1 1108.30 883.97 318.50 o 6 11 1 1898.92 1964.13 354.98 o -5 12 1 7258.74 7508.73 791.01 o -4 12 1 7638.69 8163.28 560.10 o -3 12 1 1886.40 1848.08 303.84 o -2 12 1 591.57 850.97 189.87 o -1 12 1 1876.11 1839.51 239.29 o 0 12 1 11735.56 11275.37 611.96 o 1 12 1 1125.82 1189.40 217.10 o 2 12 1 1159.98 1377.84 223.45 o 3 12 1 10944.55 10619.31 748.31 o 4 12 1 6594.10 6968.82 526.47 o 5 12 1 18356.17 20302.50 1303.88 o -1 13 1 456.07 489.80 220.43 o 0 13 1 249.56 242.21 211.13 o 1 13 1 10250.64 10236.72 618.61 o -12 0 2 2168.32 2324.02 464.80 o -10 0 2 6759.37 6401.78 590.34 o -8 0 2 464.29 608.88 148.30 o -6 0 2 2284.28 2075.28 261.80 o -4 0 2 2881.86 3364.94 180.63 o -2 0 2 1689.01 2904.75 142.22 o 0 0 2 67314.76 49150.20 1907.75 o 2 0 2 218.93 337.70 37.98 o 4 0 2 76268.18 74104.38 1395.83 o 6 0 2 36902.49 37963.05 1901.68 o 8 0 2 5217.67 5356.64 299.20 o 10 0 2 88100.80 87530.57 3691.83 o 12 0 2 3893.98 3734.30 546.94 o -12 1 2 836.90 1053.67 290.50 o -11 1 2 6227.54 5913.42 419.65 o -10 1 2 9104.33 9703.33 507.19 o -9 1 2 12260.39 12326.33 555.17 o -8 1 2 666.25 1003.19 117.11 o -7 1 2 39622.52 39212.30 677.10 o -6 1 2 3047.77 2990.60 125.25 o -5 1 2 17479.57 17516.80 373.04 o -4 1 2 2444.23 2916.66 119.13 o -3 1 2 97017.36 102122.01 2792.48 o -2 1 2 2586.73 2813.25 103.31 o -1 1 2 94514.97 93894.39 2070.11 o 0 1 2 5133.51 5326.18 138.20 o 1 1 2 21342.02 22727.91 498.31 o 2 1 2 23501.55 25324.29 455.14 o 3 1 2 95666.55 96874.60 1524.35 o 4 1 2 19610.91 19469.48 348.42 o 5 1 2 18748.36 19379.35 390.83 o 6 1 2 24715.62 24379.07 433.82 o 7 1 2 3701.11 3509.49 136.98 o 8 1 2 24858.80 23869.95 547.98 o 9 1 2 6660.34 7037.69 414.41 o 10 1 2 18854.95 18627.81 814.81 o 11 1 2 9541.13 9766.07 551.10 o 12 1 2 1684.21 1566.68 305.33 o -12 2 2 3021.26 3014.84 364.63 o -11 2 2 10311.41 10274.09 555.18 o -10 2 2 202.07 275.67 134.08 o -9 2 2 12645.79 12049.40 434.96 o -8 2 2 6157.61 6780.96 218.64 o -7 2 2 5900.52 6492.61 203.25 o -6 2 2 7048.69 7094.03 203.22 o -5 2 2 4998.61 5382.51 205.88 o -4 2 2 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