# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 577.48 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8347 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 17.7919 _cell_length_b 9.9259 _cell_length_c 12.9670 _cell_angle_alpha 90.000 _cell_angle_beta 112.414 _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 84866.16 81824.20 2369.35 o 4 0 0 2352.78 2447.13 152.12 o 6 0 0 139671.30 126991.95 2780.39 o 8 0 0 84567.16 80413.61 1871.35 o 10 0 0 262.67 624.60 304.39 o 12 0 0 35920.92 34743.08 1020.19 o 14 0 0 123918.77 118455.14 2838.10 o 16 0 0 7028.22 7684.08 487.56 o 18 0 0 4227.77 4106.65 411.07 o 1 1 0 26359.20 29824.71 638.34 o 3 1 0 221418.84 220611.48 4553.47 o 5 1 0 149959.72 151118.00 3142.12 o 7 1 0 198.72 263.35 54.53 o 9 1 0 85167.30 82411.55 1209.96 o 11 1 0 89797.57 85995.38 1467.27 o 13 1 0 65.37 91.16 86.19 o 15 1 0 28026.57 26037.51 815.35 o 17 1 0 41714.36 41419.77 928.74 o 19 1 0 11945.30 11385.68 544.79 o 0 2 0 331164.28 301550.97 7863.81 o 2 2 0 4358.03 4422.54 153.45 o 4 2 0 17862.57 18942.55 365.69 o 6 2 0 129175.30 133493.38 2503.19 o 8 2 0 122420.47 125039.88 2078.02 o 10 2 0 3971.22 4048.88 165.76 o 12 2 0 42276.80 41421.81 1182.04 o 14 2 0 78878.78 74696.63 1376.13 o 16 2 0 2405.86 2541.47 274.43 o 18 2 0 8154.28 8076.15 568.51 o 1 3 0 73011.04 74043.51 1145.95 o 3 3 0 25282.20 25887.17 845.86 o 5 3 0 22676.96 23587.15 433.26 o 7 3 0 11255.70 11431.87 488.17 o 9 3 0 67601.41 70001.59 1199.67 o 11 3 0 50612.45 52804.36 882.53 o 13 3 0 2681.74 2475.23 198.70 o 15 3 0 18181.33 17510.79 629.74 o 17 3 0 17229.89 17425.66 665.48 o 19 3 0 7320.48 7466.49 473.67 o 0 4 0 52001.64 51348.36 1203.03 o 2 4 0 3989.04 3884.05 236.50 o 4 4 0 14902.72 16309.89 488.07 o 6 4 0 46114.93 49038.55 834.78 o 8 4 0 23754.12 24313.04 572.05 o 10 4 0 692.11 901.36 117.05 o 12 4 0 22726.76 23131.88 587.69 o 14 4 0 23152.36 22757.68 726.05 o 16 4 0 2384.65 2498.00 293.09 o 18 4 0 3968.14 3867.51 461.27 o 1 5 0 42657.64 44084.90 773.68 o 3 5 0 16064.88 15343.39 353.51 o 5 5 0 12933.82 13106.06 320.20 o 7 5 0 25.30 90.68 60.76 o 9 5 0 13596.19 14036.03 429.13 o 11 5 0 13714.48 15054.38 1024.45 o 13 5 0 2451.42 2645.45 293.97 o 15 5 0 9617.88 9173.54 544.43 o 17 5 0 5645.00 5720.53 1507.77 o 0 6 0 16468.24 15362.53 530.53 o 2 6 0 3712.54 3376.57 207.77 o 4 6 0 127.44 25.78 62.67 o 6 6 0 10431.32 10968.80 309.81 o 8 6 0 7564.81 8207.63 321.34 o 10 6 0 1265.92 1198.68 231.45 o 12 6 0 5713.90 5575.42 414.30 o 14 6 0 2530.31 2701.22 367.36 o 16 6 0 5.40 -153.00 166.14 o 1 7 0 7591.74 7997.31 273.06 o 3 7 0 3593.39 3566.06 188.44 o 5 7 0 4190.74 4287.69 209.04 o 7 7 0 830.95 814.47 188.97 o 9 7 0 1340.72 1513.28 252.30 o 11 7 0 1931.19 2715.80 644.63 o 13 7 0 71.67 148.09 169.85 o 15 7 0 2312.70 2233.96 342.30 o 0 8 0 3529.57 3470.67 289.92 o 2 8 0 1.21 -56.05 75.11 o 4 8 0 2.44 9.25 79.05 o 6 8 0 336.93 241.68 115.53 o 8 8 0 3115.61 3549.53 594.44 o 10 8 0 951.93 1035.21 243.13 o 12 8 0 287.06 204.64 179.73 o 14 8 0 146.96 344.64 207.86 o 1 9 0 157.97 24.51 89.05 o 3 9 0 5036.11 5353.35 324.98 o 5 9 0 1672.23 1835.31 221.57 o 7 9 0 125.18 51.48 156.36 o 9 9 0 1536.18 1716.21 341.48 o 11 9 0 939.72 935.78 239.44 o 0 10 0 17469.12 16892.63 707.51 o 2 10 0 7240.71 7264.29 396.37 o 4 10 0 191.35 182.85 139.28 o 6 10 0 6878.09 6992.82 507.33 o 8 10 0 3917.27 4651.85 445.20 o 10 10 0 47.05 -82.90 194.67 o 1 11 0 885.43 709.85 244.96 o 3 11 0 14623.89 14475.47 577.95 o 5 11 0 7062.32 6905.39 525.52 o 7 11 0 8.61 63.42 186.95 o -19 1 1 91.92 -90.00 141.98 o -17 1 1 551.21 411.84 222.78 o -15 1 1 3646.75 3692.96 236.85 o -13 1 1 327.75 241.93 104.11 o -11 1 1 175.34 215.70 98.77 o -9 1 1 173.16 180.17 53.42 o -7 1 1 14370.09 15521.29 404.35 o -5 1 1 27021.13 30642.36 656.39 o -3 1 1 566.68 782.22 80.94 o -1 1 1 16825.46 17277.89 390.06 o 1 1 1 964.12 1006.19 62.13 o 3 1 1 21258.41 22252.19 547.52 o 5 1 1 26246.81 27032.94 501.11 o 7 1 1 2188.76 2144.65 162.33 o 9 1 1 195.24 142.04 72.98 o 11 1 1 2619.24 2499.31 172.00 o 13 1 1 1683.73 1502.05 161.67 o 15 1 1 2400.19 2468.79 213.35 o 17 1 1 312.72 421.02 140.02 o 19 1 1 3361.80 3453.89 353.54 o -18 2 1 5618.95 5309.20 384.06 o -16 2 1 1613.79 1600.73 227.78 o -14 2 1 230.23 265.63 109.50 o -12 2 1 12908.15 12851.79 623.85 o -10 2 1 24184.92 26618.91 530.81 o -8 2 1 3986.43 4477.61 157.80 o -6 2 1 165.79 225.35 52.92 o -4 2 1 5542.68 6128.28 161.49 o -2 2 1 47.71 -23.15 31.77 o 0 2 1 2213.30 2443.25 100.24 o 2 2 1 24738.27 24596.23 484.02 o 4 2 1 18492.51 17449.04 407.66 o 6 2 1 252.90 212.67 108.87 o 8 2 1 20837.65 20587.50 598.71 o 10 2 1 14586.41 14009.30 331.77 o 12 2 1 990.45 1090.31 139.03 o 14 2 1 14046.88 13439.35 498.88 o 16 2 1 10614.07 10192.98 400.67 o 18 2 1 2535.66 2330.91 385.38 o -19 3 1 2625.23 2547.55 314.57 o -17 3 1 3813.95 4068.85 345.95 o -15 3 1 28909.07 27999.69 831.31 o -13 3 1 21847.54 22327.73 689.59 o -11 3 1 31.40 26.59 61.17 o -9 3 1 26737.00 28940.70 583.26 o -7 3 1 32573.65 34557.45 961.71 o -5 3 1 2320.16 2292.79 99.66 o -3 3 1 42334.86 46428.31 863.97 o -1 3 1 79697.98 79913.71 1408.14 o 1 3 1 77672.27 77379.16 1544.68 o 3 3 1 101.42 33.55 48.67 o 5 3 1 43261.08 44371.30 847.52 o 7 3 1 48538.66 49219.93 851.67 o 9 3 1 1002.11 1249.76 118.03 o 11 3 1 25290.95 25575.73 520.05 o 13 3 1 23096.34 22495.76 575.94 o 15 3 1 7435.67 6348.99 386.83 o 17 3 1 2252.63 2402.66 295.21 o -18 4 1 21405.73 21272.61 772.78 o -16 4 1 9594.52 9994.18 492.59 o -14 4 1 399.80 523.30 156.47 o -12 4 1 25399.16 25746.12 628.62 o -10 4 1 31247.00 32210.48 661.33 o -8 4 1 712.46 761.03 78.83 o -6 4 1 33493.49 33956.26 606.73 o -4 4 1 82160.78 84991.95 1334.24 o -2 4 1 9643.46 9190.65 232.23 o 0 4 1 19116.60 19570.39 442.85 o 2 4 1 84398.25 85262.76 1532.87 o 4 4 1 54550.99 56499.66 1073.20 o 6 4 1 467.03 450.32 73.79 o 8 4 1 22571.68 22235.47 581.57 o 10 4 1 32468.77 32822.61 1043.49 o 12 4 1 1435.45 1762.61 215.13 o 14 4 1 14172.60 13305.76 539.60 o 16 4 1 17827.61 16227.53 640.75 o -17 5 1 8779.53 8537.64 495.43 o -15 5 1 30814.00 29286.07 899.65 o -13 5 1 22866.73 23762.51 694.05 o -11 5 1 2107.38 2115.50 254.47 o -9 5 1 79199.76 83080.52 2013.80 o -7 5 1 75463.92 76333.16 1248.34 o -5 5 1 12905.75 12774.93 311.72 o -3 5 1 49219.99 48719.22 841.44 o -1 5 1 115645.23 115363.64 1796.83 o 1 5 1 67425.05 67901.41 1134.66 o 3 5 1 11755.39 12432.31 313.40 o 5 5 1 88252.71 90736.30 1469.45 o 7 5 1 62521.43 67654.55 1149.78 o 9 5 1 1937.63 1883.05 181.62 o 11 5 1 13986.22 13652.15 588.40 o 13 5 1 27035.63 28624.17 1444.80 o 15 5 1 5707.62 5158.77 432.00 o 17 5 1 5226.17 5218.12 514.80 o -16 6 1 9974.63 9765.52 590.82 o -14 6 1 4610.10 4162.13 311.60 o -12 6 1 40431.60 41024.47 1812.16 o -10 6 1 29882.63 31009.96 986.51 o -8 6 1 668.71 774.51 171.55 o -6 6 1 47847.93 48033.93 865.51 o -4 6 1 118417.48 117187.67 1856.05 o -2 6 1 15440.00 15130.77 371.35 o 0 6 1 14725.05 15049.59 370.21 o 2 6 1 72927.98 72010.23 1214.73 o 4 6 1 20888.95 21200.90 477.25 o 6 6 1 4366.18 4743.76 208.56 o 8 6 1 41385.46 44057.15 990.04 o 10 6 1 48216.13 50895.23 2411.12 o 12 6 1 2387.42 2939.01 329.44 o 14 6 1 11819.30 12335.70 634.11 o 16 6 1 22731.60 24212.94 988.68 o -15 7 1 31503.42 32765.78 1558.74 o -13 7 1 28618.17 30818.63 1059.64 o -11 7 1 808.29 421.28 300.34 o -9 7 1 78694.84 81636.73 2081.66 o -7 7 1 53027.10 52771.56 1154.83 o -5 7 1 2826.07 2773.61 168.43 o -3 7 1 31641.80 31058.06 1062.47 o -1 7 1 57684.63 56761.90 1017.99 o 1 7 1 30805.51 31603.81 651.97 o 3 7 1 3802.43 3875.22 207.41 o 5 7 1 70290.97 70789.39 1243.01 o 7 7 1 36934.80 38550.10 911.94 o 9 7 1 66.14 264.24 147.28 o 11 7 1 35291.79 36189.28 1186.43 o 13 7 1 47845.64 49610.82 1514.65 o 15 7 1 7169.51 7374.28 551.94 o -14 8 1 1280.39 1093.45 266.71 o -12 8 1 31370.51 31814.47 1114.96 o -10 8 1 32511.64 34135.63 1135.44 o -8 8 1 1399.00 1264.88 233.07 o -6 8 1 28274.89 27514.05 1022.19 o -4 8 1 70939.57 70391.84 1489.97 o -2 8 1 5741.21 5705.70 251.20 o 0 8 1 10759.90 10740.26 381.98 o 2 8 1 60611.52 60751.75 1113.24 o 4 8 1 17999.12 18381.82 479.91 o 6 8 1 1642.18 1265.12 236.29 o 8 8 1 48576.39 50372.98 1486.56 o 10 8 1 41677.71 42816.67 1354.02 o 12 8 1 828.80 725.91 232.06 o 14 8 1 16394.94 17895.64 843.45 o -13 9 1 17103.88 17672.29 1207.12 o -11 9 1 5.00 -174.30 199.19 o -9 9 1 22210.48 21270.72 1378.10 o -7 9 1 34341.30 36372.52 1792.52 o -5 9 1 6881.37 6970.16 370.31 o -3 9 1 16541.49 17576.44 1115.67 o -1 9 1 48893.76 50038.72 987.88 o 1 9 1 21127.50 19868.38 522.33 o 3 9 1 10916.91 10693.96 366.36 o 5 9 1 57437.16 57225.79 1312.31 o 7 9 1 23215.49 24263.58 931.22 o 9 9 1 44.62 38.39 164.48 o 11 9 1 14504.00 14467.04 739.84 o -10 10 1 26156.73 27948.74 1072.69 o -8 10 1 426.77 246.72 192.60 o -6 10 1 11299.12 12335.82 759.50 o -4 10 1 35018.20 33123.91 914.67 o -2 10 1 4140.36 3862.20 494.90 o 0 10 1 9130.84 8818.42 444.79 o 2 10 1 40633.96 41967.22 1069.62 o 4 10 1 25675.39 25519.10 1268.83 o 6 10 1 69.70 159.02 167.31 o 8 10 1 17032.46 17218.31 804.78 o 10 10 1 20794.34 23052.82 987.96 o -7 11 1 14880.46 14901.84 752.96 o -5 11 1 1160.23 1320.15 281.95 o -3 11 1 11648.90 11688.30 648.37 o -1 11 1 20591.78 20872.96 989.85 o 1 11 1 17873.90 19410.35 1346.77 o 3 11 1 954.36 1164.47 289.58 o 5 11 1 13256.21 14682.42 1345.99 o -20 0 2 3690.21 3818.52 688.58 o -18 0 2 11740.04 10474.59 906.47 o -16 0 2 89421.96 87215.30 2236.71 o -14 0 2 32823.00 33128.86 1020.57 o -12 0 2 39.05 111.92 102.42 o -10 0 2 37962.62 37521.35 777.28 o -8 0 2 239379.00 244470.41 4234.60 o -6 0 2 44803.86 48946.68 922.96 o -4 0 2 65262.07 75179.72 2433.25 o -2 0 2 333479.47 311625.28 8842.76 o 0 0 2 81820.44 81768.09 2384.32 o 2 0 2 193.52 146.66 83.85 o 4 0 2 149583.95 129134.37 3022.55 o 6 0 2 204835.19 190229.94 4108.44 o 8 0 2 3352.44 3310.19 232.23 o 10 0 2 36898.19 34861.20 996.70 o 12 0 2 29205.94 28933.31 1051.11 o 14 0 2 17175.04 16745.56 683.65 o 16 0 2 8139.29 8356.51 521.18 o 18 0 2 31998.26 29359.28 1509.33 o -19 1 2 28995.24 27453.45 869.12 o -17 1 2 30388.77 29754.90 866.07 o -15 1 2 4522.59 4382.51 246.53 o -13 1 2 88339.94 88712.27 1533.95 o -11 1 2 58488.29 60232.54 1268.93 o -9 1 2 9890.60 10707.22 252.33 o -7 1 2 35679.05 35591.26 562.90 o -5 1 2 101371.94 115872.82 1590.22 o -3 1 2 50890.29 56263.67 1919.49 o -1 1 2 71389.26 66345.88 1000.58 o 1 1 2 160981.39 149193.09 2788.10 o 3 1 2 92394.23 84084.66 1302.66 o 5 1 2 248.34 298.94 53.73 o 7 1 2 66800.23 62616.39 1066.17 o 9 1 2 75920.85 71129.10 1227.47 o 11 1 2 2180.42 2161.79 168.16 o 13 1 2 24774.47 23625.40 586.75 o 15 1 2 52065.70 51087.38 1055.61 o 17 1 2 6880.02 6980.31 357.52 o -20 2 2 4224.89 3637.44 361.08 o -18 2 2 3174.65 2737.75 301.96 o -16 2 2 59002.99 57613.04 1370.31 o -14 2 2 33736.38 32904.23 878.28 o -12 2 2 3817.84 3996.84 173.87 o -10 2 2 62227.35 64269.98 1513.59 o -8 2 2 226185.06 252293.83 3418.58 o -6 2 2 617.77 622.33 61.85 o -4 2 2 52019.02 55780.37 1125.38 o -2 2 2 153705.42 148751.19 2515.68 o 0 2 2 23724.71 23424.62 465.70 o 2 2 2 2324.12 2144.40 107.80 o 4 2 2 90620.55 83470.16 1491.17 o 6 2 2 217796.47 205303.81 3096.89 o 8 2 2 9.15 106.82 63.40 o 10 2 2 61157.00 58257.99 1068.87 o 12 2 2 48437.46 46694.63 934.16 o 14 2 2 9304.71 9161.50 359.32 o 16 2 2 10497.18 10592.59 467.20 o 18 2 2 24349.13 25135.22 1378.41 o -19 3 2 21769.75 23083.64 814.15 o -17 3 2 20129.36 19225.39 811.72 o -15 3 2 4586.72 4528.12 331.76 o -13 3 2 34128.51 34696.91 916.73 o -11 3 2 23427.72 24869.19 488.69 o -9 3 2 93.50 242.10 86.57 o -7 3 2 52102.18 53225.77 1242.45 o -5 3 2 154188.25 153167.39 2621.85 o -3 3 2 32552.71 33133.28 640.06 o -1 3 2 49478.85 50931.20 1118.01 o 1 3 2 75292.81 73562.27 1322.78 o 3 3 2 33314.93 31244.97 641.97 o 5 3 2 24976.06 26105.19 565.40 o 7 3 2 83252.41 78757.23 1460.52 o 9 3 2 64392.24 67124.65 1831.91 o 11 3 2 41.98 45.27 73.35 o 13 3 2 13680.56 13341.94 428.67 o 15 3 2 41156.67 40230.65 906.55 o 17 3 2 9261.28 9467.35 932.81 o -18 4 2 522.77 137.00 160.56 o -16 4 2 24691.10 25343.37 979.77 o -14 4 2 16308.77 15779.59 588.56 o -12 4 2 1261.17 1197.77 153.91 o -10 4 2 16908.07 16584.33 524.18 o -8 4 2 69121.38 70818.28 1139.46 o -6 4 2 41.81 206.07 62.60 o -4 4 2 53913.02 54812.98 1413.43 o -2 4 2 158052.98 159463.75 4234.03 o 0 4 2 18724.59 19397.71 593.01 o 2 4 2 9340.66 10296.96 298.62 o 4 4 2 35467.39 36672.86 759.70 o 6 4 2 35644.75 36610.91 766.21 o 8 4 2 6324.80 6993.12 341.08 o 10 4 2 46502.15 46841.22 899.21 o 12 4 2 35884.25 35411.56 755.08 o 14 4 2 8225.19 8048.49 424.75 o 16 4 2 3489.58 3613.17 538.27 o -17 5 2 10761.20 10574.45 540.66 o -15 5 2 1459.93 1360.51 232.87 o -13 5 2 12661.59 13591.62 510.82 o -11 5 2 6111.41 7016.94 388.39 o -9 5 2 2639.92 2836.81 377.49 o -7 5 2 28658.79 29339.10 559.28 o -5 5 2 42907.94 41904.19 740.30 o -3 5 2 9795.21 10078.56 296.84 o -1 5 2 22548.80 22639.55 522.63 o 1 5 2 32358.37 34312.22 852.89 o 3 5 2 16087.31 17574.34 576.37 o 5 5 2 312.81 331.90 87.99 o 7 5 2 33949.67 34396.94 968.18 o 9 5 2 14359.65 14125.77 388.18 o 11 5 2 8.55 84.46 99.78 o 13 5 2 3026.17 2558.83 312.81 o 15 5 2 11967.94 11604.25 618.96 o -16 6 2 8748.45 8414.00 561.71 o -14 6 2 6363.17 5800.67 355.29 o -12 6 2 39.50 29.97 128.21 o -10 6 2 7227.39 6557.23 409.21 o -8 6 2 4728.44 4083.81 310.55 o -6 6 2 1920.29 1695.87 165.15 o -4 6 2 4597.41 4609.43 201.48 o -2 6 2 10038.25 10076.72 287.29 o 0 6 2 504.09 485.40 93.36 o 2 6 2 31.59 11.33 73.75 o 4 6 2 14185.08 13815.67 369.84 o 6 6 2 7755.42 8524.64 288.99 o 8 6 2 2853.94 2802.92 227.13 o 10 6 2 5683.59 5281.65 310.11 o 12 6 2 890.71 1238.20 237.00 o 14 6 2 12.12 -61.15 140.00 o -15 7 2 362.91 353.22 153.86 o -13 7 2 2965.75 2835.43 333.77 o -11 7 2 1244.10 1643.21 265.23 o -9 7 2 9740.65 9605.90 1316.69 o -7 7 2 4629.49 4446.90 268.92 o -5 7 2 210.56 151.11 95.57 o -3 7 2 1245.18 1331.27 183.82 o -1 7 2 1007.38 995.76 117.78 o 1 7 2 1027.84 955.12 118.95 o 3 7 2 2305.80 2370.16 170.19 o 5 7 2 7836.51 7594.46 288.31 o 7 7 2 4348.59 3980.05 263.15 o 9 7 2 48.09 196.33 275.09 o 11 7 2 143.07 643.16 411.00 o 13 7 2 52.69 -69.74 167.81 o -14 8 2 495.09 232.56 199.41 o -12 8 2 39.99 37.69 156.38 o -10 8 2 1082.72 626.36 192.33 o -8 8 2 1670.60 1845.20 265.16 o -6 8 2 5394.69 5308.86 307.50 o -4 8 2 757.92 632.35 139.35 o -2 8 2 63.84 69.74 75.62 o 0 8 2 648.77 583.18 113.98 o 2 8 2 440.88 510.92 149.15 o 4 8 2 47.83 48.64 81.10 o 6 8 2 5576.50 5958.63 326.14 o 8 8 2 4.97 -47.75 135.31 o 10 8 2 0.25 174.88 164.24 o 12 8 2 1134.90 985.58 257.99 o -13 9 2 2268.37 2070.91 339.10 o -11 9 2 2288.14 2231.67 331.99 o -9 9 2 494.53 526.49 297.07 o -7 9 2 536.24 661.22 193.36 o -5 9 2 4801.03 4757.60 331.62 o -3 9 2 59.21 -102.79 100.45 o -1 9 2 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