# # 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 922.26 _exptl_crystal_F_000 1592.00 _reflns_d_resolution_high 0.8108 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 10.0186 _cell_length_b 12.9517 _cell_length_c 14.7982 _cell_angle_alpha 90.000 _cell_angle_beta 106.561 _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 171396.94 197241.50 14029.87 o 4 0 0 177580.83 189693.45 9506.01 o 6 0 0 43023.82 44173.67 1235.59 o 8 0 0 5345.65 5223.00 167.58 o 10 0 0 8554.42 8756.14 921.29 o 3 1 0 73400.76 80016.91 1948.94 o 5 1 0 25.39 125.49 58.95 o 7 1 0 850.21 969.52 129.35 o 9 1 0 83.00 30.72 150.86 o 11 1 0 57.35 486.64 286.95 o 0 2 0 120649.48 129257.70 4904.11 o 2 2 0 13991.04 15171.54 383.86 o 4 2 0 31532.64 33830.81 699.00 o 6 2 0 10102.66 9321.33 455.97 o 8 2 0 134.52 233.18 149.76 o 10 2 0 1350.00 1500.66 175.27 o 1 3 0 322527.19 323193.13 16328.67 o 3 3 0 488471.94 482670.84 31376.88 o 5 3 0 69.15 82.41 77.82 o 7 3 0 24905.10 24036.86 2075.44 o 9 3 0 3037.56 3017.21 294.49 o 11 3 0 104.88 602.13 318.16 o 0 4 0 194286.92 189470.41 9718.45 o 2 4 0 24367.53 24096.06 528.21 o 4 4 0 623.78 690.65 102.63 o 6 4 0 211.70 332.11 64.86 o 8 4 0 2221.52 2377.82 634.29 o 10 4 0 14.89 75.46 170.79 o 1 5 0 47753.56 48039.34 1133.46 o 3 5 0 65808.56 68167.41 1929.88 o 5 5 0 561.24 576.64 63.80 o 7 5 0 15946.95 17072.49 435.46 o 9 5 0 5270.04 5210.34 973.52 o 11 5 0 1.12 132.23 316.10 o 0 6 0 379206.75 375170.13 30230.18 o 2 6 0 37584.32 39622.79 1042.69 o 4 6 0 68515.95 68866.60 2295.79 o 6 6 0 15463.68 15429.50 667.00 o 8 6 0 606.31 1036.04 464.83 o 10 6 0 2596.40 3149.14 866.14 o 1 7 0 9524.71 7867.00 321.49 o 3 7 0 16292.35 14955.75 896.99 o 5 7 0 405.85 367.21 174.39 o 7 7 0 535.50 470.72 137.46 o 9 7 0 1755.98 1590.19 348.18 o 0 8 0 59408.94 60137.09 2299.07 o 2 8 0 3826.05 3978.90 263.21 o 4 8 0 43270.96 47468.47 2974.74 o 6 8 0 27111.06 30741.28 2149.43 o 8 8 0 75.94 139.35 150.07 o 10 8 0 4616.01 4701.20 1445.80 o 1 9 0 32136.35 30091.15 996.27 o 3 9 0 42457.20 41724.32 1640.81 o 5 9 0 105.55 248.90 180.06 o 7 9 0 3922.70 4644.70 432.92 o 9 9 0 510.70 938.12 340.55 o 0 10 0 15335.23 14090.58 705.10 o 2 10 0 5702.14 5963.98 368.87 o 4 10 0 106.60 265.84 161.85 o 6 10 0 1179.35 1381.41 343.63 o 8 10 0 311.43 425.66 183.84 o 1 11 0 11825.22 12194.26 499.73 o 3 11 0 25910.04 26196.01 1366.61 o 5 11 0 3.83 177.48 177.76 o 7 11 0 12221.80 13864.66 1632.44 o 0 12 0 15278.14 15786.47 938.13 o 2 12 0 1235.46 1573.08 233.04 o 4 12 0 5443.79 6227.90 1001.50 o 6 12 0 1787.14 2061.96 324.15 o 1 13 0 338.66 409.91 215.49 o 3 13 0 108.35 250.30 223.28 o 5 13 0 96.84 314.78 232.65 o 0 14 0 6425.67 6382.56 1101.03 o 2 14 0 6.63 48.97 173.52 o 4 14 0 8244.15 9261.19 908.24 o 1 15 0 855.97 1111.47 285.35 o 3 15 0 1803.61 2506.08 420.97 o -11 1 1 6593.33 7207.01 615.40 o -9 1 1 379.66 636.76 147.89 o -7 1 1 103553.04 100303.51 2714.45 o -5 1 1 104505.40 107430.27 3134.86 o -3 1 1 206580.41 220694.47 8593.26 o 1 1 1 13385.93 13928.55 244.69 o 3 1 1 32284.41 31309.44 1041.83 o 5 1 1 5369.07 5672.85 293.18 o 7 1 1 115.27 120.96 113.03 o 9 1 1 19605.47 16275.42 1819.50 o 11 1 1 10972.37 10108.08 862.24 o -10 2 1 3052.74 3135.84 417.26 o -8 2 1 20955.05 20849.00 663.20 o -6 2 1 43699.51 42023.70 1135.90 o -4 2 1 420589.84 434648.78 26160.03 o -2 2 1 74570.88 78442.59 3296.91 o 0 2 1 153605.86 153016.34 4535.52 o 2 2 1 7333.03 7085.91 183.43 o 4 2 1 4305.12 3923.06 184.18 o 6 2 1 6227.24 6764.28 517.02 o 8 2 1 5027.32 4592.92 280.37 o 10 2 1 352.57 466.27 337.52 o -11 3 1 148.73 0.00 291.85 o -9 3 1 498.59 554.93 132.24 o -7 3 1 2378.60 2522.08 253.88 o -5 3 1 68.85 74.39 82.80 o -3 3 1 4143.14 4385.99 343.70 o -1 3 1 12379.69 13430.10 263.66 o 1 3 1 11274.21 10893.01 626.96 o 3 3 1 14700.32 15989.18 428.47 o 5 3 1 5254.20 5760.97 306.22 o 7 3 1 407.11 132.18 185.87 o 9 3 1 360.31 473.89 141.41 o 11 3 1 3.82 48.05 259.58 o -10 4 1 8227.96 8060.16 423.62 o -8 4 1 44103.13 44971.37 2383.14 o -6 4 1 10141.34 9389.36 295.72 o -4 4 1 346653.59 365125.22 18421.58 o -2 4 1 78053.83 76104.61 2066.58 o 0 4 1 133691.16 133497.52 4071.17 o 2 4 1 115714.81 115345.09 3997.71 o 4 4 1 280.43 312.33 94.37 o 6 4 1 18458.77 18702.90 874.53 o 8 4 1 20889.19 20251.97 1125.91 o 10 4 1 113.50 191.60 132.72 o -11 5 1 1120.59 1611.42 233.89 o -9 5 1 11.39 0.00 237.22 o -7 5 1 44204.87 42752.63 1546.12 o -5 5 1 24481.96 24568.52 571.17 o -3 5 1 143466.11 149710.89 5858.63 o -1 5 1 196240.38 199406.05 7654.21 o 1 5 1 387.09 382.76 78.34 o 3 5 1 3301.16 3245.82 169.55 o 5 5 1 5802.83 5885.86 269.56 o 7 5 1 3808.45 3895.06 345.14 o 9 5 1 7576.37 6518.90 643.71 o 11 5 1 3189.67 2363.86 485.13 o -10 6 1 3590.81 3618.42 484.83 o -8 6 1 1881.87 1667.03 123.37 o -6 6 1 192.93 219.83 72.87 o -4 6 1 1851.33 2332.63 191.29 o -2 6 1 10709.92 10260.90 286.08 o 0 6 1 33943.67 35557.21 837.82 o 2 6 1 21494.08 22124.78 607.76 o 4 6 1 2274.01 1961.11 212.24 o 6 6 1 8400.43 8113.22 263.86 o 8 6 1 2010.65 2813.78 614.98 o 10 6 1 283.65 726.65 516.90 o -9 7 1 256.08 53.10 257.19 o -7 7 1 54192.26 54525.67 3785.61 o -5 7 1 53772.88 56153.96 4214.34 o -3 7 1 37515.76 38087.60 1044.34 o -1 7 1 188638.03 182426.09 7274.45 o 1 7 1 4516.80 4681.15 216.41 o 3 7 1 35433.10 37082.16 2485.00 o 5 7 1 31977.22 33879.43 1755.09 o 7 7 1 53.01 40.18 133.25 o 9 7 1 10607.86 11117.30 1334.83 o -10 8 1 367.69 533.40 324.99 o -8 8 1 3183.42 3277.03 642.75 o -6 8 1 8429.64 11548.12 942.88 o -4 8 1 86561.93 92725.99 7313.81 o -2 8 1 6664.06 6217.33 306.55 o 0 8 1 21552.00 19415.19 548.83 o 2 8 1 2036.03 1969.37 166.96 o 4 8 1 4434.02 5275.98 520.97 o 6 8 1 301.00 196.49 188.84 o 8 8 1 156.27 379.31 352.73 o 10 8 1 641.07 197.34 413.20 o -9 9 1 368.51 504.92 289.60 o -7 9 1 3965.47 4020.36 397.34 o -5 9 1 1707.73 1763.66 316.34 o -3 9 1 1501.62 1504.93 169.94 o -1 9 1 1754.07 2002.67 186.62 o 1 9 1 7059.90 7100.83 325.37 o 3 9 1 33434.94 32395.29 1728.62 o 5 9 1 16992.72 20189.44 2221.23 o 7 9 1 232.97 372.87 129.61 o 9 9 1 1211.60 1199.31 431.89 o -8 10 1 11609.69 11509.63 1749.90 o -6 10 1 1340.04 2378.48 387.71 o -4 10 1 46500.95 47964.39 2570.77 o -2 10 1 6339.64 7090.94 729.56 o 0 10 1 29024.15 28436.81 1132.32 o 2 10 1 35827.59 35099.14 1349.61 o 4 10 1 90.97 50.14 145.64 o 6 10 1 8912.88 9080.38 831.83 o 8 10 1 5648.23 5788.31 721.16 o -7 11 1 4247.89 5088.36 570.07 o -5 11 1 4039.24 3951.14 310.83 o -3 11 1 5112.47 6014.18 432.25 o -1 11 1 14993.47 13497.88 641.52 o 1 11 1 12.53 0.00 178.16 o 3 11 1 78.64 152.23 153.22 o 5 11 1 159.74 284.79 190.09 o 7 11 1 361.37 588.85 351.98 o -6 12 1 55.00 41.38 175.57 o -4 12 1 679.44 625.18 245.37 o -2 12 1 88.22 42.37 238.22 o 0 12 1 11141.88 11942.93 607.01 o 2 12 1 9327.16 10457.75 722.04 o 4 12 1 92.20 103.76 259.16 o 6 12 1 5026.70 5110.19 460.76 o -7 13 1 5843.28 7731.95 727.95 o -5 13 1 3798.50 3245.66 365.15 o -3 13 1 3243.28 4123.62 342.33 o -1 13 1 8315.36 8007.45 521.43 o 1 13 1 115.85 91.60 214.60 o 3 13 1 10710.67 11146.05 972.19 o 5 13 1 5606.83 5812.18 633.09 o -4 14 1 2387.45 2557.91 780.39 o -2 14 1 879.42 698.94 270.05 o 0 14 1 171.51 260.11 196.44 o 2 14 1 159.03 0.00 227.97 o 4 14 1 8.73 0.00 297.63 o -3 15 1 286.21 94.38 256.62 o -1 15 1 1515.73 1157.75 295.27 o 1 15 1 1.64 91.54 231.96 o 3 15 1 4485.94 3877.93 907.67 o -12 0 2 10973.61 12180.31 1513.12 o -10 0 2 3896.96 2784.33 284.63 o -8 0 2 157832.72 159431.05 9497.80 o -6 0 2 30873.28 33629.12 1169.01 o -4 0 2 137289.89 153534.23 7370.96 o -2 0 2 113272.73 118902.21 3235.79 o 4 0 2 33136.20 36963.59 1719.69 o 6 0 2 3821.01 4903.25 474.59 o 8 0 2 86823.23 83980.63 4309.07 o 10 0 2 14946.90 12963.14 1013.92 o -11 1 2 9191.34 10207.96 765.90 o -9 1 2 6376.15 7462.56 279.77 o -7 1 2 35945.70 33127.22 776.42 o -5 1 2 100161.96 102847.34 2662.54 o -3 1 2 1015.84 1143.06 65.45 o -1 1 2 28197.95 29243.79 653.70 o 1 1 2 18665.68 20270.23 311.36 o 3 1 2 16693.17 14795.68 440.38 o 5 1 2 39727.98 40061.36 1402.86 o 7 1 2 13537.44 10725.04 1421.60 o 9 1 2 6037.71 6467.54 519.70 o 11 1 2 6676.85 6164.36 612.50 o -12 2 2 3706.83 5317.85 634.45 o -10 2 2 4025.56 3996.35 594.96 o -8 2 2 53610.00 49118.57 1588.95 o -6 2 2 5792.12 5412.78 219.43 o -4 2 2 70908.63 75629.67 1977.47 o -2 2 2 64040.12 71641.95 1685.67 o 0 2 2 1495.58 1588.72 61.25 o 2 2 2 64510.77 64145.91 1461.07 o 4 2 2 28624.99 32085.89 1485.56 o 6 2 2 4641.90 4712.65 407.38 o 8 2 2 31412.45 30759.04 1425.66 o 10 2 2 2179.89 1506.45 334.40 o -11 3 2 18666.71 17077.38 1148.27 o -9 3 2 26270.00 27525.64 1037.03 o -7 3 2 70797.38 69554.62 2334.43 o -5 3 2 245220.13 250005.30 11208.06 o -3 3 2 4864.81 5174.23 200.32 o -1 3 2 10105.37 9746.73 167.73 o 1 3 2 1390.97 1485.12 96.01 o 3 3 2 1219.50 1392.84 112.31 o 5 3 2 61879.93 65623.30 2971.13 o 7 3 2 53413.14 53515.13 2718.45 o 9 3 2 7372.36 8525.73 597.03 o 11 3 2 20161.45 21413.37 1643.21 o -10 4 2 2031.79 2066.57 354.66 o -8 4 2 27275.81 28569.90 1264.44 o -6 4 2 4134.54 3589.79 322.06 o -4 4 2 12266.13 12967.68 310.60 o -2 4 2 14459.99 14116.89 338.62 o 0 4 2 32.41 259.77 79.39 o 2 4 2 473.79 706.59 88.41 o 4 4 2 87.32 294.18 110.63 o 6 4 2 7027.60 6738.96 455.37 o 8 4 2 14956.32 15253.29 1349.78 o 10 4 2 1820.10 1839.20 184.92 o -11 5 2 9003.79 8955.10 589.75 o -9 5 2 6851.28 6873.15 436.97 o -7 5 2 16566.74 16759.18 1004.75 o -5 5 2 49241.25 51633.56 1763.20 o -3 5 2 454.38 354.71 94.25 o -1 5 2 64194.71 66141.69 1706.79 o 1 5 2 43541.18 46667.00 1089.40 o 3 5 2 159.06 457.04 159.15 o 5 5 2 35231.84 36353.86 1202.18 o 7 5 2 10745.39 11257.04 724.13 o 9 5 2 2999.75 3874.23 896.84 o -10 6 2 2716.22 3117.64 560.01 o -8 6 2 76993.29 75563.10 3661.79 o -6 6 2 14315.73 12606.79 807.36 o -4 6 2 66841.98 74681.05 4303.52 o -2 6 2 34046.48 32154.15 825.08 o 0 6 2 636.22 447.24 93.12 o 2 6 2 13783.63 12835.07 361.68 o 4 6 2 18393.07 17825.40 732.96 o 6 6 2 2126.58 2037.02 106.94 o 8 6 2 43215.03 42716.34 2366.74 o 10 6 2 4424.15 5264.77 700.59 o -9 7 2 247.25 270.68 214.59 o -7 7 2 5017.65 5234.98 450.18 o -5 7 2 12193.36 12952.16 973.10 o -3 7 2 7844.87 7464.19 455.76 o -1 7 2 23769.41 24178.60 559.58 o 1 7 2 21460.93 22315.85 680.91 o 3 7 2 2117.96 2272.19 241.97 o 5 7 2 842.88 1032.14 212.78 o 7 7 2 1474.64 1142.49 221.64 o 9 7 2 203.72 888.75 544.77 o -10 8 2 390.20 518.68 352.93 o -8 8 2 12470.70 10636.07 853.36 o -6 8 2 1992.26 2404.18 218.62 o -4 8 2 23318.70 25581.99 1647.20 o -2 8 2 31329.77 30832.34 870.99 o 0 8 2 189.19 153.46 108.39 o 2 8 2 31747.61 32525.31 1445.56 o 4 8 2 23768.07 26909.97 1924.39 o 6 8 2 25.10 0.00 208.80 o 8 8 2 8664.08 8620.17 713.82 o -9 9 2 7029.83 5736.40 1614.94 o -7 9 2 14502.17 17688.82 1527.89 o -5 9 2 43722.88 42937.38 2436.04 o -3 9 2 308.06 234.63 133.11 o -1 9 2 20196.28 18528.25 543.08 o 1 9 2 5750.33 5614.32 284.23 o 3 9 2 543.05 529.66 160.59 o 5 9 2 20275.68 21818.94 1714.23 o 7 9 2 6490.67 6030.99 846.20 o 9 9 2 3563.31 3845.81 624.85 o -8 10 2 342.98 246.64 184.22 o -6 10 2 872.22 774.53 203.28 o -4 10 2 2257.15 2715.64 230.07 o -2 10 2 4979.19 4791.48 258.43 o 0 10 2 1372.48 1477.27 200.39 o 2 10 2 13982.78 13493.52 564.25 o 4 10 2 5342.23 5712.41 421.79 o 6 10 2 28.75 0.00 204.19 o 8 10 2 234.36 0.00 298.91 o -7 11 2 581.70 981.00 226.31 o -5 11 2 5995.73 5256.00 349.63 o -3 11 2 354.10 957.50 178.53 o -1 11 2 24557.50 25397.24 1045.05 o 1 11 2 27122.35 27851.39 1065.42 o 3 11 2 1154.67 1564.83 297.88 o 5 11 2 5222.79 5367.40 884.15 o 7 11 2 2558.80 2921.93 603.94 o -8 12 2 8311.08 8171.36 1441.59 o -6 12 2 1301.86 637.30 240.96 o -4 12 2 8631.62 8723.98 636.17 o -2 12 2 7443.27 7054.93 487.57 o 0 12 2 183.90 233.87 159.98 o 2 12 2 6682.77 6425.11 489.27 o 4 12 2 2692.06 2465.20 373.81 o 6 12 2 1022.51 802.93 279.55 o -7 13 2 128.52 0.00 134.73 o -5 13 2 177.85 303.72 196.29 o -3 13 2 775.58 810.36 224.94 o -1 13 2 7543.11 8060.23 525.11 o 1 13 2 7400.47 7552.38 686.71 o 3 13 2 24.66 197.73 219.97 o 5 13 2 972.90 1330.73 316.63 o -4 14 2 3107.73 3744.60 522.91 o -2 14 2 6006.12 5680.48 421.49 o 0 14 2 90.41 26.44 199.49 o 2 14 2 6910.22 7481.26 569.93 o 4 14 2 5969.04 6390.04 716.93 o -3 15 2 36.00 305.02 313.17 o -1 15 2 2554.78 2461.25 392.49 o 1 15 2 1951.38 2062.81 456.04 o 3 15 2 26.06 182.91 251.42 o -11 1 3 15614.34 13075.63 478.92 o -9 1 3 51611.56 50822.00 1454.94 o -7 1 3 143.27 355.07 90.57 o -5 1 3 17188.12 18825.61 364.29 o -3 1 3 3799.22 3825.72 113.60 o -1 1 3 418.70 661.59 47.64 o 1 1 3 151176.92 160915.09 4184.78 o 3 1 3 106697.67 118458.61 3871.14 o 5 1 3 39197.18 40765.16 1672.49 o 7 1 3 101746.12 97421.56 3409.25 o 9 1 3 258.77 0.00 165.50 o 11 1 3 6331.78 6916.83 686.06 o -12 2 3 19889.11 20610.98 1470.88 o -10 2 3 2672.25 3218.05 293.36 o -8 2 3 36517.20 35500.77 1240.49 o -6 2 3 37427.47 36028.75 670.47 o -4 2 3 7841.33 7247.10 185.85 o -2 2 3 705.18 912.13 56.35 o 0 2 3 12605.83 12029.93 226.97 o 2 2 3 14323.13 15127.37 285.59 o 4 2 3 288515.78 307485.94 21850.54 o 6 2 3 47923.91 46203.80 2242.83 o 8 2 3 20694.76 21912.73 1148.53 o 10 2 3 10215.89 10160.12 709.30 o -11 3 3 7.96 39.58 193.96 o -9 3 3 1571.60 1689.63 185.04 o -7 3 3 137.75 24.34 65.59 o -5 3 3 12968.82 12059.83 353.65 o -3 3 3 39792.10 39323.76 1826.87 o -1 3 3 1106.92 1291.84 48.34 o 1 3 3 9246.26 9466.51 323.99 o 3 3 3 7586.82 7758.69 181.33 o 5 3 3 801.11 926.40 227.73 o 7 3 3 1968.82 2011.82 589.42 o 9 3 3 306.66 394.39 283.85 o -10 4 3 1074.30 1038.02 195.53 o -8 4 3 33482.37 32499.18 806.97 o -6 4 3 24504.37 23908.20 1182.46 o -4 4 3 2403.32 2485.13 166.42 o -2 4 3 32930.55 31721.84 593.72 o 0 4 3 43786.34 43990.70 1039.98 o 2 4 3 17936.13 17878.14 474.44 o 4 4 3 160708.81 162938.70 5309.78 o 6 4 3 16734.81 16634.68 805.56 o 8 4 3 24863.82 25331.76 1819.65 o 10 4 3 7439.83 7079.38 937.47 o -11 5 3 6877.81 7119.22 463.44 o -9 5 3 36273.57 36970.82 1477.11 o -7 5 3 3784.28 3262.15 271.47 o -5 5 3 1680.47 1531.45 117.00 o -3 5 3 2664.85 2872.15 133.04 o -1 5 3 713.10 577.09 68.97 o 1 5 3 64729.18 60228.74 2375.47 o 3 5 3 65968.51 66006.08 1924.09 o 5 5 3 21074.60 20629.38 468.22 o 7 5 3 69198.62 73054.74 4421.65 o 9 5 3 896.92 1292.94 373.77 o -10 6 3 1243.57 1516.73 211.87 o -8 6 3 2712.63 2183.07 240.72 o -6 6 3 13088.87 13134.02 904.94 o -4 6 3 465.70 676.17 175.77 o -2 6 3 51939.96 52709.45 1241.63 o 0 6 3 66449.49 64997.73 1805.14 o 2 6 3 2467.11 2699.35 201.64 o 4 6 3 3556.55 3288.26 223.48 o 6 6 3 1215.77 950.71 108.93 o 8 6 3 2459.86 2139.49 416.17 o 10 6 3 2316.94 2743.01 567.44 o -11 7 3 5692.71 6220.44 469.31 o -9 7 3 17106.83 14758.99 1658.56 o -7 7 3 158.70 229.51 140.39 o -5 7 3 24899.21 24661.25 1385.59 o -3 7 3 20457.17 19168.02 472.90 o -1 7 3 2905.00 3114.46 178.21 o 1 7 3 63830.40 63634.18 2980.64 o 3 7 3 28928.19 29661.07 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