# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 51107B in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 517.19 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7981 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 17.2267 _cell_length_b 9.6181 _cell_length_c 7.3622 _cell_angle_alpha 90.000 _cell_angle_beta 108.728 _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 80401.00 84327.00 1709.14 o 4 0 0 6126.47 6481.49 180.75 o 6 0 0 904.91 805.75 76.28 o 8 0 0 9967.70 8986.71 280.11 o 10 0 0 47246.89 43690.22 1008.79 o 12 0 0 19138.89 17998.36 521.80 o 14 0 0 84.64 -3.65 99.41 o 16 0 0 346.62 355.60 135.20 o 18 0 0 1118.80 1547.88 213.21 o 20 0 0 4771.31 5439.99 339.67 o 1 1 0 42683.46 42743.01 2063.01 o 3 1 0 17979.06 17747.09 313.27 o 5 1 0 3958.46 4167.99 126.96 o 7 1 0 6512.96 6807.28 131.62 o 9 1 0 46681.62 44906.43 572.43 o 11 1 0 24475.59 24032.21 347.18 o 13 1 0 1727.58 1604.00 108.58 o 15 1 0 281.76 326.09 85.63 o 17 1 0 478.98 454.82 172.34 o 19 1 0 3013.82 3319.92 212.52 o 0 2 0 38586.35 36523.32 531.51 o 2 2 0 9666.04 9697.28 181.82 o 4 2 0 185.56 171.47 19.34 o 6 2 0 229.02 207.90 20.22 o 8 2 0 4572.73 4595.81 99.23 o 10 2 0 11541.01 11933.57 199.29 o 12 2 0 2170.37 2137.02 82.02 o 14 2 0 372.83 298.02 93.76 o 16 2 0 33.48 12.80 97.19 o 18 2 0 708.46 794.19 127.72 o 20 2 0 902.50 1076.20 153.62 o 1 3 0 1426.44 1576.60 56.53 o 3 3 0 146.26 140.49 12.95 o 5 3 0 995.78 1009.04 30.06 o 7 3 0 6.28 3.56 17.64 o 9 3 0 331.54 365.95 109.29 o 11 3 0 1398.17 1242.09 101.94 o 13 3 0 131.41 23.33 113.26 o 15 3 0 494.66 615.59 101.77 o 17 3 0 67.24 -15.73 85.99 o 19 3 0 21.37 -99.65 99.65 o 0 4 0 31824.79 31346.52 892.18 o 2 4 0 11843.11 11759.71 147.44 o 4 4 0 615.16 684.01 25.51 o 6 4 0 676.26 655.57 30.04 o 8 4 0 4256.38 4265.22 85.71 o 10 4 0 17520.29 17889.28 275.60 o 12 4 0 2040.77 2103.00 115.29 o 14 4 0 321.64 292.27 83.85 o 16 4 0 131.82 -29.94 134.89 o 18 4 0 229.50 279.50 100.48 o 1 5 0 64031.20 61139.18 709.72 o 3 5 0 1940.33 1905.59 41.36 o 5 5 0 6446.82 6770.37 90.81 o 7 5 0 1519.34 1514.60 44.46 o 9 5 0 20532.68 20117.92 277.05 o 11 5 0 21556.29 21394.54 280.56 o 13 5 0 4388.91 4242.95 316.86 o 15 5 0 300.52 181.41 86.84 o 17 5 0 48.82 -7.41 91.60 o 0 6 0 62543.09 59402.87 1026.14 o 2 6 0 21858.12 21575.16 260.86 o 4 6 0 122.81 145.46 28.14 o 6 6 0 50.57 64.79 27.22 o 8 6 0 8879.24 8939.23 145.84 o 10 6 0 19294.80 19495.13 262.50 o 12 6 0 4081.45 4184.12 123.93 o 14 6 0 16.94 3.58 70.41 o 16 6 0 13.77 77.35 90.38 o 1 7 0 10052.53 9595.95 147.26 o 3 7 0 1602.57 1625.18 57.33 o 5 7 0 99.60 72.40 30.99 o 7 7 0 2534.12 2435.08 74.82 o 9 7 0 10306.64 9969.22 166.49 o 11 7 0 6199.76 6004.12 150.74 o 13 7 0 154.58 149.01 77.21 o 15 7 0 46.43 102.74 86.74 o 0 8 0 750.01 799.96 149.02 o 2 8 0 959.42 977.36 53.69 o 4 8 0 403.23 334.80 56.33 o 6 8 0 579.11 603.56 51.89 o 8 8 0 1237.48 1254.35 70.88 o 10 8 0 328.33 338.28 64.05 o 12 8 0 12.49 -9.15 62.46 o 14 8 0 28.65 52.67 97.67 o 1 9 0 770.60 943.01 93.05 o 3 9 0 64.73 32.50 59.78 o 5 9 0 846.29 978.47 112.65 o 7 9 0 75.28 15.12 61.18 o 9 9 0 901.71 869.85 92.56 o 11 9 0 1088.36 1324.41 162.59 o 13 9 0 73.23 121.14 110.75 o 0 10 0 10155.33 10246.83 376.10 o 2 10 0 2875.62 2898.47 140.14 o 4 10 0 71.57 48.31 71.01 o 6 10 0 204.40 240.96 79.54 o 8 10 0 609.26 773.28 225.15 o 10 10 0 3346.90 3508.63 233.18 o 1 11 0 6346.39 6147.38 210.53 o 3 11 0 415.14 550.14 100.37 o 5 11 0 225.15 219.92 136.44 o 7 11 0 367.32 598.03 163.76 o 0 12 0 3101.51 2992.67 227.35 o -19 1 1 943.49 1128.13 136.00 o -17 1 1 3687.60 3495.34 168.59 o -15 1 1 696.44 676.21 142.67 o -13 1 1 757.23 874.82 64.95 o -11 1 1 89.71 56.10 34.48 o -9 1 1 9434.60 8867.36 156.44 o -7 1 1 26435.90 26364.83 532.71 o -5 1 1 2715.77 2703.49 59.56 o -3 1 1 812.53 875.83 54.11 o -1 1 1 10137.36 10578.81 241.47 o 1 1 1 17339.56 18129.52 546.66 o 3 1 1 41133.79 41835.70 418.23 o 5 1 1 4896.49 5036.93 67.53 o 7 1 1 2563.31 2911.32 58.26 o 9 1 1 113.98 118.34 34.19 o 11 1 1 5947.36 6169.54 188.65 o 13 1 1 9267.65 9043.86 294.90 o 15 1 1 900.90 949.20 121.08 o 17 1 1 108.55 13.95 96.64 o 19 1 1 3.73 -101.37 106.70 o -20 2 1 1303.11 1407.44 249.69 o -18 2 1 6087.95 5842.05 464.49 o -16 2 1 4921.91 4877.83 190.35 o -14 2 1 124.29 94.45 46.76 o -12 2 1 545.21 586.41 55.16 o -10 2 1 11967.08 11750.99 197.12 o -8 2 1 61141.04 60121.88 739.00 o -6 2 1 36144.25 37008.59 462.65 o -4 2 1 101.82 79.81 22.48 o -2 2 1 15976.17 17023.70 186.83 o 0 2 1 17284.45 17469.84 217.38 o 2 2 1 98798.70 94799.13 2445.36 o 4 2 1 55630.05 56327.04 1097.67 o 6 2 1 2584.06 2706.16 47.82 o 8 2 1 1407.38 1425.29 45.79 o 10 2 1 5611.34 5485.99 127.71 o 12 2 1 22772.38 22974.41 451.13 o 14 2 1 9549.80 9409.54 266.37 o 16 2 1 563.27 597.90 113.57 o 18 2 1 239.78 162.40 105.38 o -19 3 1 3603.77 3870.33 434.18 o -17 3 1 7606.16 7600.18 243.85 o -15 3 1 181.27 291.18 168.36 o -13 3 1 1324.84 1438.22 79.53 o -11 3 1 823.96 767.68 59.26 o -9 3 1 30740.92 30659.54 482.33 o -7 3 1 89873.52 89697.48 1182.58 o -5 3 1 25249.45 26408.80 340.75 o -3 3 1 5683.02 6131.07 86.28 o -1 3 1 64.51 199.49 45.74 o 1 3 1 79622.33 75808.96 925.59 o 3 3 1 142960.20 135813.59 2642.29 o 5 3 1 17123.92 17642.86 250.61 o 7 3 1 477.00 496.08 42.26 o 9 3 1 99.87 96.24 28.43 o 11 3 1 7267.73 7448.78 208.88 o 13 3 1 16994.59 17465.55 752.41 o 15 3 1 3782.52 3830.15 180.41 o 17 3 1 59.14 -18.74 96.28 o -18 4 1 3146.79 3664.53 192.80 o -16 4 1 5698.57 6488.54 221.98 o -14 4 1 1121.87 1135.49 80.85 o -12 4 1 241.31 241.05 48.61 o -10 4 1 3864.60 4136.38 107.62 o -8 4 1 26052.74 25719.93 305.19 o -6 4 1 15129.40 15587.08 196.07 o -4 4 1 962.97 972.13 32.04 o -2 4 1 405.34 415.66 45.71 o 0 4 1 15135.97 15404.68 218.19 o 2 4 1 35512.51 34581.61 457.98 o 4 4 1 20767.77 20464.56 337.35 o 6 4 1 687.46 693.26 32.12 o 8 4 1 409.57 370.83 30.58 o 10 4 1 6932.99 6983.59 124.21 o 12 4 1 19017.89 19157.04 398.23 o 14 4 1 4773.15 4634.75 186.11 o 16 4 1 47.78 -81.30 81.30 o 18 4 1 34.88 -102.07 102.07 o -19 5 1 141.86 82.59 105.89 o -17 5 1 1025.36 1290.37 134.30 o -15 5 1 699.48 768.66 256.43 o -13 5 1 0.48 40.49 50.09 o -11 5 1 7.52 -6.02 38.48 o -9 5 1 1646.59 1720.98 61.90 o -7 5 1 4638.66 4726.72 117.91 o -5 5 1 3630.09 3721.78 74.66 o -3 5 1 602.52 571.61 32.17 o -1 5 1 861.63 916.26 46.62 o 1 5 1 6058.21 6204.62 83.06 o 3 5 1 5949.10 6078.39 143.67 o 5 5 1 1227.89 1387.12 97.08 o 7 5 1 22.62 8.24 22.71 o 9 5 1 407.46 353.54 40.20 o 11 5 1 1999.09 1906.57 70.73 o 13 5 1 1339.66 1275.33 112.81 o 15 5 1 111.25 100.80 84.18 o 17 5 1 1.77 -7.07 91.67 o -18 6 1 467.25 504.06 264.26 o -16 6 1 144.28 -8.97 86.86 o -14 6 1 269.25 193.13 82.82 o -12 6 1 602.89 534.50 64.12 o -10 6 1 404.07 383.28 43.71 o -8 6 1 1756.84 1708.85 61.96 o -6 6 1 394.44 345.55 35.79 o -4 6 1 112.19 98.05 25.75 o -2 6 1 1522.33 1608.89 92.00 o 0 6 1 131.95 139.55 25.34 o 2 6 1 2271.13 2363.64 50.94 o 4 6 1 1379.93 1304.03 41.80 o 6 6 1 1.32 -22.88 22.88 o 8 6 1 1469.76 1355.43 56.33 o 10 6 1 100.06 84.93 49.48 o 12 6 1 1017.88 1041.37 80.03 o 14 6 1 991.36 939.22 114.20 o 16 6 1 42.77 -16.14 90.58 o -17 7 1 1534.02 1511.99 142.88 o -15 7 1 69.33 20.69 81.98 o -13 7 1 511.53 390.53 162.43 o -11 7 1 3.30 -28.43 40.13 o -9 7 1 5974.10 5903.91 120.47 o -7 7 1 12676.09 12549.01 185.65 o -5 7 1 971.25 1028.30 51.17 o -3 7 1 385.64 393.84 37.98 o -1 7 1 614.06 607.66 42.14 o 1 7 1 8413.12 8236.12 132.91 o 3 7 1 17744.11 17821.38 233.47 o 5 7 1 2726.53 2794.64 76.96 o 7 7 1 1163.20 1167.71 62.07 o 9 7 1 198.01 127.08 50.04 o 11 7 1 2369.83 2447.39 117.59 o 13 7 1 4646.24 4839.91 171.75 o 15 7 1 709.59 776.37 156.77 o -14 8 1 23.39 33.46 147.66 o -12 8 1 62.53 41.16 56.97 o -10 8 1 3996.39 3734.98 122.33 o -8 8 1 16182.29 15601.79 267.75 o -6 8 1 12539.18 12986.11 270.80 o -4 8 1 29.93 7.75 40.94 o -2 8 1 4686.36 4505.15 134.41 o 0 8 1 2183.38 2059.78 124.49 o 2 8 1 26333.21 25969.78 377.87 o 4 8 1 14457.28 14624.11 248.23 o 6 8 1 885.63 883.62 122.71 o 8 8 1 87.75 92.85 61.30 o 10 8 1 917.86 811.64 90.96 o 12 8 1 5575.22 5400.76 186.34 o 14 8 1 3876.22 3855.94 247.32 o -13 9 1 11.75 130.55 159.58 o -11 9 1 20.66 -6.78 58.64 o -9 9 1 4035.21 3971.36 133.20 o -7 9 1 9720.84 9672.20 203.03 o -5 9 1 2734.13 2664.34 103.70 o -3 9 1 242.96 245.17 53.68 o -1 9 1 1999.70 1853.60 85.18 o 1 9 1 9446.99 9071.05 187.18 o 3 9 1 12126.26 12017.20 226.17 o 5 9 1 2212.16 2331.08 100.60 o 7 9 1 148.86 -3.16 61.45 o 9 9 1 282.89 338.57 79.35 o 11 9 1 4170.57 4155.95 181.25 o -10 10 1 395.50 308.13 92.76 o -8 10 1 2264.74 2207.72 132.65 o -6 10 1 2547.99 2251.46 124.29 o -4 10 1 594.18 533.11 87.69 o -2 10 1 151.15 125.55 57.96 o 0 10 1 1252.66 1332.91 88.81 o 2 10 1 3695.50 3416.48 120.57 o 4 10 1 1978.85 1840.60 117.87 o 6 10 1 222.57 248.36 80.51 o 8 10 1 186.27 192.87 117.11 o 10 10 1 1169.06 1296.33 170.10 o -7 11 1 51.63 116.22 86.26 o -5 11 1 252.75 136.90 82.06 o -3 11 1 421.27 513.85 98.84 o -1 11 1 363.36 267.23 89.43 o 1 11 1 151.77 93.53 87.88 o 3 11 1 14.11 -1.66 74.31 o 5 11 1 45.40 -5.98 81.09 o 7 11 1 199.69 189.60 124.03 o -20 0 2 385.10 425.03 156.36 o -18 0 2 921.98 777.39 102.05 o -16 0 2 13306.27 12757.64 445.63 o -14 0 2 15691.01 14363.86 458.57 o -12 0 2 10.93 12.50 71.33 o -10 0 2 3495.49 3359.25 166.29 o -8 0 2 2889.65 3043.66 143.69 o -6 0 2 69634.46 73427.41 1523.99 o -4 0 2 267483.59 290592.78 5768.63 o -2 0 2 31404.92 35004.45 726.41 o 0 0 2 19953.34 21426.73 313.60 o 2 0 2 6340.30 6215.48 116.25 o 4 0 2 50113.26 49742.87 1334.46 o 6 0 2 48003.20 45190.04 667.09 o 8 0 2 7974.72 8054.97 179.45 o 10 0 2 298.78 258.37 95.59 o 12 0 2 631.34 645.43 126.97 o 14 0 2 7795.71 8721.68 375.72 o 16 0 2 8976.90 10429.21 439.89 o 18 0 2 843.14 492.49 205.46 o -21 1 2 9.14 -58.18 110.73 o -19 1 2 8.67 -48.44 86.90 o -17 1 2 3421.67 3227.59 120.18 o -15 1 2 11703.77 10797.95 215.32 o -13 1 2 7759.37 7323.64 173.02 o -11 1 2 97.69 106.00 36.08 o -9 1 2 436.68 547.84 82.91 o -7 1 2 30263.33 29383.20 405.87 o -5 1 2 63100.91 62998.63 1362.50 o -3 1 2 3461.35 3386.62 73.11 o -1 1 2 81.18 58.33 13.74 o 1 1 2 354.18 385.83 16.58 o 3 1 2 29110.11 29243.99 272.16 o 5 1 2 84799.80 86733.62 1247.62 o 7 1 2 19983.21 19663.20 236.21 o 9 1 2 44.17 -1.41 36.45 o 11 1 2 128.46 34.16 60.76 o 13 1 2 5002.84 5167.91 192.91 o 15 1 2 9565.89 10957.11 313.39 o 17 1 2 2130.33 2389.10 187.19 o -20 2 2 55.65 41.16 103.82 o -18 2 2 36.63 59.88 61.07 o -16 2 2 1488.30 1510.65 137.88 o -14 2 2 4672.14 4475.52 125.77 o -12 2 2 436.96 430.93 50.79 o -10 2 2 68.99 62.39 30.92 o -8 2 2 1668.16 1707.44 66.56 o -6 2 2 8864.41 9116.78 172.86 o -4 2 2 17364.88 18179.85 238.93 o -2 2 2 3885.61 4161.89 190.89 o 0 2 2 51.32 37.11 8.73 o 2 2 2 3060.21 3234.44 72.54 o 4 2 2 12488.30 12155.82 132.38 o 6 2 2 11014.14 11113.10 130.63 o 8 2 2 911.13 943.61 43.41 o 10 2 2 599.53 558.26 68.66 o 12 2 2 125.25 149.45 54.24 o 14 2 2 2514.30 2790.79 153.03 o 16 2 2 1506.50 1688.80 158.31 o 18 2 2 170.66 155.03 113.96 o -19 3 2 83.17 58.77 96.94 o -17 3 2 87.31 119.24 61.87 o -15 3 2 635.05 536.95 68.46 o -13 3 2 9.85 36.34 43.74 o -11 3 2 155.60 66.98 39.72 o -9 3 2 84.75 55.39 30.10 o -7 3 2 45.14 13.28 27.10 o -5 3 2 801.39 788.88 37.31 o -3 3 2 286.76 277.77 43.81 o -1 3 2 381.07 368.75 30.77 o 1 3 2 1258.72 1306.77 29.57 o 3 3 2 336.83 297.36 18.18 o 5 3 2 1137.46 1102.60 34.38 o 7 3 2 875.80 815.21 40.74 o 9 3 2 20.68 10.49 29.64 o 11 3 2 828.86 960.78 82.25 o 13 3 2 45.43 5.95 76.00 o 15 3 2 249.09 258.31 93.61 o 17 3 2 98.71 45.87 95.62 o -20 4 2 88.91 -86.07 107.77 o -18 4 2 126.48 135.53 98.25 o -16 4 2 1802.42 1877.52 98.00 o -14 4 2 4352.73 4425.69 133.90 o -12 4 2 60.58 29.19 42.07 o -10 4 2 1370.79 1305.65 64.40 o -8 4 2 3522.97 3838.31 95.38 o -6 4 2 21110.61 21931.22 510.73 o -4 4 2 16995.18 17282.54 206.71 o -2 4 2 395.45 424.00 36.73 o 0 4 2 241.14 166.97 24.54 o 2 4 2 1572.85 1743.38 43.21 o 4 4 2 15344.46 14979.95 165.25 o 6 4 2 22590.27 21986.82 262.02 o 8 4 2 303.45 266.06 34.87 o 10 4 2 2766.55 2923.11 80.40 o 12 4 2 65.30 104.93 84.74 o 14 4 2 2536.83 2752.42 451.92 o 16 4 2 3210.56 3378.02 188.87 o -19 5 2 11.01 -18.26 139.59 o -17 5 2 4615.27 4475.60 189.83 o -15 5 2 12097.98 12920.79 306.18 o -13 5 2 3118.47 3185.32 140.99 o -11 5 2 326.49 315.37 53.10 o -9 5 2 1002.10 1115.97 64.99 o -7 5 2 9632.27 9407.52 191.91 o -5 5 2 53322.39 51464.02 553.41 o -3 5 2 23253.92 23359.08 271.72 o -1 5 2 506.38 573.57 37.85 o 1 5 2 3998.44 4341.54 69.68 o 3 5 2 13709.81 13534.52 155.85 o 5 5 2 39697.40 40300.68 392.90 o 7 5 2 13906.93 13618.33 187.73 o 9 5 2 1155.68 978.96 53.44 o 11 5 2 75.44 8.98 39.75 o 13 5 2 1895.10 1834.96 98.54 o 15 5 2 6738.54 6660.51 651.96 o -18 6 2 320.80 290.77 166.73 o -16 6 2 3659.54 3928.23 182.60 o -14 6 2 6096.20 6709.31 205.28 o -12 6 2 560.16 554.14 79.42 o -10 6 2 590.93 632.74 57.48 o -8 6 2 2495.32 2448.77 73.27 o -6 6 2 29687.24 29168.97 344.28 o -4 6 2 37735.48 36673.04 488.16 o -2 6 2 4262.41 4414.44 149.62 o 0 6 2 403.31 338.41 46.70 o 2 6 2 3257.48 3288.84 80.74 o 4 6 2 24511.38 24278.63 286.01 o 6 6 2 21785.18 21872.36 432.43 o 8 6 2 1148.78 1179.51 65.62 o 10 6 2 425.18 406.12 64.44 o 12 6 2 861.27 886.53 89.93 o 14 6 2 4773.45 4713.38 266.99 o -17 7 2 320.42 236.73 170.39 o -15 7 2 3683.04 3869.38 180.92 o -13 7 2 3421.57 3647.18 204.82 o -11 7 2 244.53 176.56 69.38 o -9 7 2 120.98 89.76 46.22 o -7 7 2 3767.14 3700.31 110.91 o -5 7 2 9369.95 8738.13 172.76 o -3 7 2 3709.33 3699.93 103.89 o -1 7 2 85.49 58.79 37.70 o 1 7 2 509.28 526.08 41.08 o 3 7 2 7437.07 7455.47 127.34 o 5 7 2 13796.45 13682.99 699.61 o 7 7 2 4491.72 4351.73 148.88 o 9 7 2 17.44 -14.42 55.55 o 11 7 2 27.60 23.30 63.55 o 13 7 2 2280.69 2284.11 189.88 o -16 8 2 48.85 -160.36 169.20 o -14 8 2 291.92 146.72 89.78 o 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