# # 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 446.74 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.8395 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 14.1442 _cell_length_b 10.6484 _cell_length_c 12.2202 _cell_angle_alpha 90.000 _cell_angle_beta 101.356 _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 23037.47 20696.80 884.65 o 4 0 0 924.20 1144.37 88.30 o 6 0 0 20569.02 19164.51 844.19 o 8 0 0 2183.27 2274.52 149.07 o 10 0 0 389.80 319.94 65.02 o 12 0 0 63.81 31.96 57.45 o 14 0 0 148.35 332.51 103.08 o 16 0 0 124.75 139.65 99.57 o 1 1 0 2785.08 2490.10 79.26 o 3 1 0 9644.25 10947.51 846.60 o 5 1 0 9093.96 10193.10 329.97 o 7 1 0 304.33 346.09 41.36 o 9 1 0 380.39 363.53 45.11 o 11 1 0 165.78 191.04 67.52 o 13 1 0 5.40 98.01 51.27 o 15 1 0 1.09 130.23 98.09 o 0 2 0 79.89 106.22 19.95 o 2 2 0 14601.22 14372.11 415.77 o 4 2 0 7574.83 7789.46 963.99 o 6 2 0 6801.43 6773.97 437.98 o 8 2 0 1537.51 1554.94 84.03 o 10 2 0 511.83 534.37 56.28 o 12 2 0 1469.20 1448.74 108.99 o 14 2 0 561.35 558.79 113.79 o 16 2 0 40.52 38.79 102.34 o 1 3 0 81.01 85.63 17.70 o 3 3 0 3100.39 3792.04 208.00 o 5 3 0 1449.63 1641.07 71.49 o 7 3 0 40.93 59.06 35.84 o 9 3 0 987.04 1316.52 184.91 o 11 3 0 24.54 -35.10 46.74 o 13 3 0 108.89 103.63 78.14 o 15 3 0 152.95 90.70 97.17 o 0 4 0 15667.69 14930.56 433.90 o 2 4 0 4.36 -2.60 18.93 o 4 4 0 15.80 33.62 38.24 o 6 4 0 2999.31 3046.28 115.86 o 8 4 0 2251.19 2254.02 160.71 o 10 4 0 48.78 83.31 66.13 o 12 4 0 208.47 261.02 104.55 o 14 4 0 250.35 165.88 88.11 o 1 5 0 24.71 -6.20 15.39 o 3 5 0 5444.87 5388.82 180.07 o 5 5 0 222.51 176.97 57.63 o 7 5 0 572.80 497.65 77.22 o 9 5 0 68.99 33.25 56.90 o 11 5 0 539.15 416.19 97.72 o 13 5 0 186.30 80.54 83.87 o 15 5 0 74.68 162.37 106.22 o 0 6 0 63.66 30.25 26.78 o 2 6 0 2494.37 2478.96 77.04 o 4 6 0 156.22 180.54 39.18 o 6 6 0 1704.26 1739.37 144.09 o 8 6 0 264.69 248.64 80.36 o 10 6 0 38.87 42.30 57.26 o 12 6 0 501.98 626.59 124.14 o 14 6 0 22.01 4.43 84.42 o 1 7 0 5812.23 5957.95 163.45 o 3 7 0 1263.72 1182.26 69.13 o 5 7 0 1742.03 1497.75 127.46 o 7 7 0 220.60 169.21 76.29 o 9 7 0 1297.30 1443.63 162.56 o 11 7 0 51.52 65.39 81.09 o 13 7 0 25.41 -39.72 66.87 o 0 8 0 77.33 65.58 52.28 o 2 8 0 117.86 159.33 32.24 o 4 8 0 144.25 86.03 86.82 o 6 8 0 147.37 158.86 83.68 o 8 8 0 596.87 519.45 116.93 o 10 8 0 72.65 323.27 112.68 o 12 8 0 47.91 5.36 82.39 o 1 9 0 221.91 241.62 44.50 o 3 9 0 282.74 377.21 73.89 o 5 9 0 2097.58 2214.06 110.07 o 7 9 0 318.22 275.06 100.31 o 9 9 0 245.73 275.43 91.81 o 11 9 0 1023.93 1274.05 172.90 o 0 10 0 1743.27 1663.45 122.47 o 2 10 0 36.12 -4.84 56.43 o 4 10 0 48.43 86.82 65.02 o 6 10 0 171.34 76.66 81.46 o 8 10 0 33.77 154.25 102.34 o 10 10 0 24.04 -77.40 77.40 o 1 11 0 418.80 361.63 53.87 o 3 11 0 362.60 403.38 59.11 o 5 11 0 161.61 157.02 71.12 o 0 12 0 2.38 -59.11 59.11 o 2 12 0 152.74 174.67 56.25 o 4 12 0 90.24 105.29 79.99 o -15 1 1 153.71 226.66 101.60 o -13 1 1 1800.75 1981.02 122.41 o -11 1 1 1201.26 1357.06 88.03 o -9 1 1 271.69 329.08 49.22 o -7 1 1 15849.27 17252.77 546.69 o -5 1 1 5288.95 5093.28 175.42 o -3 1 1 98.43 105.33 19.71 o -1 1 1 8013.84 8294.23 256.60 o 1 1 1 4886.94 4607.35 235.61 o 3 1 1 7043.12 6204.70 200.60 o 5 1 1 1051.67 1035.31 53.36 o 7 1 1 4936.42 4574.70 166.58 o 9 1 1 2541.76 3294.23 393.46 o 11 1 1 115.88 111.36 47.46 o 13 1 1 605.72 698.31 82.51 o 15 1 1 125.92 271.92 115.64 o -16 2 1 3.93 -78.32 78.32 o -14 2 1 16.59 -5.17 78.88 o -12 2 1 5.91 32.16 39.90 o -10 2 1 221.08 231.10 48.38 o -8 2 1 735.55 824.36 61.11 o -6 2 1 423.54 429.77 40.63 o -4 2 1 2525.85 2749.65 101.99 o -2 2 1 13410.06 12933.86 397.17 o 0 2 1 701.01 842.70 50.25 o 2 2 1 515.93 465.77 22.54 o 4 2 1 780.35 719.29 44.89 o 6 2 1 2220.46 1965.85 114.34 o 8 2 1 10.45 71.32 35.22 o 10 2 1 526.80 580.63 62.83 o 12 2 1 188.64 173.19 53.19 o 14 2 1 16.59 42.49 66.87 o 16 2 1 160.08 269.33 123.21 o -15 3 1 251.01 156.09 90.15 o -13 3 1 264.90 338.79 95.13 o -11 3 1 500.00 396.24 79.99 o -9 3 1 1724.30 2007.59 132.45 o -7 3 1 2886.97 3021.89 121.87 o -5 3 1 3049.13 2981.78 201.90 o -3 3 1 1585.85 1639.92 64.78 o -1 3 1 1046.63 1081.61 46.23 o 1 3 1 7585.94 7016.14 175.52 o 3 3 1 48.25 -2.97 29.09 o 5 3 1 11111.36 10433.95 334.00 o 7 3 1 5522.69 5555.73 197.06 o 9 3 1 86.59 92.13 39.70 o 11 3 1 1119.60 1145.85 127.09 o 13 3 1 815.58 739.09 117.67 o 15 3 1 0.63 157.76 111.02 o -14 4 1 233.76 293.71 110.47 o -12 4 1 30.97 30.11 64.28 o -10 4 1 225.28 210.59 71.86 o -8 4 1 3783.97 4117.74 158.30 o -6 4 1 1619.35 1780.66 78.53 o -4 4 1 501.62 565.48 41.84 o -2 4 1 7.47 7.85 12.08 o 0 4 1 10.43 38.76 16.46 o 2 4 1 8314.86 7777.09 195.94 o 4 4 1 10497.27 10487.71 356.06 o 6 4 1 1446.12 1430.90 120.63 o 8 4 1 532.45 592.04 114.71 o 10 4 1 1273.35 1385.81 140.39 o 12 4 1 90.90 49.51 80.17 o 14 4 1 17.72 150.92 96.43 o -15 5 1 10.68 -11.64 88.30 o -13 5 1 446.48 466.80 120.81 o -11 5 1 3.39 15.52 57.26 o -9 5 1 108.37 96.98 66.69 o -7 5 1 13.90 -41.01 47.47 o -5 5 1 161.32 118.78 54.12 o -3 5 1 342.45 278.86 23.36 o -1 5 1 1987.54 1970.90 54.97 o 1 5 1 4264.72 4308.43 119.00 o 3 5 1 873.86 993.74 56.69 o 5 5 1 95.12 80.72 46.00 o 7 5 1 1662.14 2312.39 193.22 o 9 5 1 793.51 742.78 110.28 o 11 5 1 101.21 99.57 74.44 o 13 5 1 384.43 427.45 107.14 o -14 6 1 9.20 -32.88 86.45 o -12 6 1 194.28 248.82 103.63 o -10 6 1 1220.96 894.81 119.33 o -8 6 1 67.63 -34.91 51.35 o -4 6 1 6182.02 5923.57 196.36 o -2 6 1 3873.46 3890.82 111.30 o 0 6 1 5822.63 5747.71 131.95 o 2 6 1 1697.40 1689.02 89.01 o 4 6 1 681.37 610.86 54.42 o 6 6 1 1094.55 1245.05 132.82 o 8 6 1 329.02 304.61 83.50 o 10 6 1 105.66 75.92 77.77 o 12 6 1 125.91 158.86 88.85 o 14 6 1 103.13 144.64 115.64 o -13 7 1 1.13 -0.55 98.27 o -11 7 1 55.63 125.43 85.71 o -9 7 1 392.77 342.85 93.66 o -7 7 1 9.46 6.47 56.90 o -5 7 1 960.98 967.04 100.31 o -3 7 1 284.85 324.92 56.16 o -1 7 1 1894.23 1739.69 55.76 o 1 7 1 2305.54 2525.72 85.65 o 3 7 1 355.76 369.45 49.44 o 5 7 1 1864.30 1754.89 139.10 o 7 7 1 793.16 846.23 114.90 o 9 7 1 81.38 109.73 79.43 o 11 7 1 148.34 146.30 94.39 o 13 7 1 157.50 302.58 133.93 o -12 8 1 245.83 322.53 128.75 o -10 8 1 174.09 218.90 101.23 o -8 8 1 1039.95 1053.30 129.31 o -6 8 1 1641.54 1460.44 137.07 o -4 8 1 1258.26 1197.95 75.10 o -2 8 1 7062.62 6897.57 184.81 o 0 8 1 1386.95 1406.96 73.98 o 2 8 1 2510.17 2507.74 112.19 o 4 8 1 2150.06 2297.42 109.04 o 6 8 1 40.04 39.72 66.87 o 8 8 1 735.91 575.60 106.77 o 10 8 1 149.02 84.60 82.76 o 12 8 1 23.95 199.13 129.31 o -11 9 1 8.64 56.53 89.59 o -9 9 1 12.61 1.29 85.34 o -7 9 1 615.98 548.63 117.30 o -5 9 1 189.61 95.28 40.86 o -3 9 1 5.69 39.63 44.45 o -1 9 1 350.81 314.60 57.36 o 1 9 1 410.53 440.94 59.44 o 3 9 1 197.20 253.68 53.55 o 5 9 1 32.80 40.76 39.73 o 7 9 1 95.50 84.23 73.89 o 9 9 1 26.99 47.29 84.05 o 11 9 1 8.49 75.18 107.88 o -10 10 1 245.62 133.93 115.82 o -8 10 1 304.21 210.03 97.53 o -6 10 1 206.51 210.03 91.99 o -4 10 1 867.46 975.71 74.98 o -2 10 1 1996.55 1979.63 99.14 o 0 10 1 828.06 740.46 63.17 o 2 10 1 479.15 363.88 48.35 o 4 10 1 1041.71 1004.91 106.77 o 6 10 1 292.92 505.41 125.61 o 8 10 1 151.87 303.50 129.68 o -5 11 1 0.48 -38.79 68.35 o -3 11 1 0.01 -55.79 55.79 o -1 11 1 63.56 15.97 40.75 o 1 11 1 23.81 89.14 45.92 o 3 11 1 2.12 -92.64 92.64 o 5 11 1 4.01 -36.39 36.39 o -4 12 1 448.69 643.21 118.59 o -2 12 1 213.06 248.82 84.23 o 0 12 1 387.79 424.13 104.19 o 2 12 1 419.99 547.15 72.32 o 4 12 1 26.33 95.88 109.91 o -16 0 2 16.15 198.39 112.31 o -14 0 2 506.45 555.65 111.20 o -12 0 2 853.85 863.04 101.60 o -10 0 2 1180.16 1167.46 109.73 o -8 0 2 1886.67 1834.69 122.66 o -6 0 2 15202.00 15812.30 704.36 o -4 0 2 199575.52 166300.97 7006.63 o -2 0 2 11673.86 10862.22 476.96 o 0 0 2 7672.40 8123.85 240.33 o 2 0 2 8878.21 8641.08 386.81 o 4 0 2 117.76 184.17 40.45 o 6 0 2 1433.82 1408.35 99.01 o 8 0 2 1101.98 1082.31 96.80 o 10 0 2 77.05 3.88 44.89 o 12 0 2 1010.51 1208.29 133.00 o 14 0 2 290.13 297.04 98.83 o -15 1 2 135.35 -33.07 72.41 o -13 1 2 141.85 234.77 80.82 o -11 1 2 101.95 84.10 54.31 o -9 1 2 758.98 790.11 63.59 o -7 1 2 1120.91 1038.55 72.60 o -5 1 2 405.36 442.08 36.88 o -3 1 2 16233.46 16456.45 505.75 o -1 1 2 23654.58 25179.59 594.99 o 1 1 2 15475.69 15586.93 373.58 o 3 1 2 1998.26 1829.61 102.61 o 5 1 2 25.09 18.26 19.04 o 7 1 2 0.14 -36.48 36.48 o 9 1 2 14.31 -3.12 31.15 o 11 1 2 0.53 18.72 52.79 o 13 1 2 21.61 -29.61 61.33 o 15 1 2 218.45 237.56 106.59 o -16 2 2 106.19 55.79 86.82 o -14 2 2 438.44 277.64 94.76 o -12 2 2 914.78 1184.42 263.51 o -10 2 2 180.28 197.55 50.45 o -8 2 2 5029.10 4750.17 175.93 o -6 2 2 7551.76 6889.12 250.95 o -4 2 2 5220.89 5176.09 249.10 o -2 2 2 18043.44 18998.54 581.11 o 0 2 2 24339.15 22589.74 535.97 o 2 2 2 2328.46 2582.55 75.50 o 4 2 2 26.96 31.82 33.44 o 6 2 2 8532.24 7797.86 324.84 o 8 2 2 4628.32 4387.63 237.28 o 10 2 2 34.54 43.36 45.82 o 12 2 2 500.48 553.62 93.84 o 14 2 2 348.20 385.89 108.25 o -15 3 2 32.08 90.33 88.85 o -13 3 2 17.66 -37.68 63.36 o -11 3 2 25.93 40.66 68.35 o -9 3 2 178.72 188.26 38.88 o -7 3 2 1202.43 1106.57 64.20 o -5 3 2 2744.32 2810.04 141.50 o -3 3 2 172.51 257.32 32.51 o -1 3 2 186.29 160.89 15.15 o 1 3 2 86.64 74.50 15.97 o 3 3 2 1929.19 1767.87 71.78 o 5 3 2 7158.25 7112.14 237.44 o 7 3 2 21.65 34.15 27.11 o 9 3 2 1999.46 2015.60 101.25 o 11 3 2 797.27 1011.56 146.86 o 13 3 2 579.32 704.73 123.77 o 15 3 2 53.60 137.25 99.75 o -14 4 2 170.78 125.24 93.84 o -12 4 2 296.46 310.15 86.45 o -10 4 2 112.00 107.69 76.66 o -8 4 2 237.16 310.88 67.61 o -6 4 2 4316.72 4077.74 210.13 o -4 4 2 3759.25 4086.74 146.36 o -2 4 2 85.03 123.61 23.17 o 0 4 2 16702.70 15686.15 381.51 o 2 4 2 4033.25 4212.47 116.42 o 4 4 2 6405.45 6204.39 207.91 o 6 4 2 2198.43 2258.32 95.91 o 8 4 2 974.88 989.39 112.50 o 10 4 2 849.38 883.73 116.01 o 12 4 2 247.86 196.18 94.95 o 14 4 2 295.40 318.47 103.26 o -15 5 2 71.22 59.11 95.50 o -13 5 2 9.38 -20.69 73.52 o -11 5 2 453.20 294.82 88.11 o -9 5 2 232.73 171.79 74.07 o -7 5 2 793.09 673.88 87.38 o -5 5 2 2.08 86.68 58.93 o -3 5 2 1166.33 1236.00 53.69 o -1 5 2 3999.45 3822.86 92.51 o 1 5 2 2.97 7.35 17.34 o 3 5 2 1112.77 1108.22 45.78 o 5 5 2 71.33 52.09 50.25 o 7 5 2 1772.07 1666.78 137.99 o 9 5 2 521.26 406.21 84.97 o 11 5 2 207.10 279.30 104.00 o 13 5 2 144.73 131.15 83.87 o -14 6 2 3.88 50.61 91.25 o -12 6 2 80.89 33.99 80.54 o -10 6 2 201.87 227.77 82.20 o -8 6 2 277.05 296.11 75.18 o -6 6 2 2818.68 2844.95 185.65 o -4 6 2 272.45 272.39 36.35 o -2 6 2 3092.58 3382.10 174.92 o 0 6 2 4606.61 4639.87 193.43 o 2 6 2 1086.41 1076.60 45.86 o 4 6 2 360.88 451.09 49.10 o 6 6 2 1072.76 1071.41 110.28 o 8 6 2 1618.93 1540.05 142.98 o 10 6 2 1.10 -61.33 61.33 o 12 6 2 17.71 -37.13 69.27 o -13 7 2 323.09 281.15 104.92 o -11 7 2 132.19 164.04 94.58 o -7 7 2 660.74 472.16 88.11 o -5 7 2 2625.30 2845.51 190.82 o -3 7 2 4255.18 4569.48 161.87 o -1 7 2 116.51 185.30 26.93 o 1 7 2 861.76 853.23 96.15 o 3 7 2 833.93 789.98 60.85 o 7 7 2 24.38 65.76 79.43 o 9 7 2 205.11 142.79 85.34 o 11 7 2 200.07 331.21 99.75 o 13 7 2 15.91 1.11 89.59 o -12 8 2 207.51 319.57 116.01 o -10 8 2 8.45 -59.67 59.67 o -8 8 2 238.32 215.20 77.77 o -6 8 2 114.27 82.02 58.56 o -4 8 2 928.28 992.47 65.61 o -2 8 2 643.22 595.37 44.57 o 0 8 2 773.45 707.15 54.09 o 2 8 2 34.34 22.83 31.60 o 4 8 2 456.52 469.89 63.13 o 6 8 2 239.39 239.59 104.55 o 8 8 2 107.34 -67.61 67.61 o 10 8 2 173.26 67.98 83.68 o 12 8 2 2.14 -18.84 81.65 o -11 9 2 210.79 194.33 94.95 o -9 9 2 903.07 786.19 118.22 o -7 9 2 74.07 109.54 72.41 o -5 9 2 176.93 235.16 92.92 o -3 9 2 28.23 56.35 78.97 o -1 9 2 2.80 -5.95 31.18 o 1 9 2 1891.36 1911.54 93.62 o 3 9 2 831.44 958.23 77.61 o 5 9 2 146.82 178.48 52.66 o 7 9 2 2230.54 2488.25 204.86 o 9 9 2 472.36 658.36 142.61 o -10 10 2 9.36 -22.35 96.06 o -8 10 2 0.01 -78.51 78.51 o -4 10 2 595.74 475.85 90.88 o -2 10 2 115.77 17.92 59.30 o 0 10 2 57.66 69.62 57.08 o 2 10 2 24.72 36.03 35.53 o 4 10 2 411.19 407.87 76.85 o 6 10 2 0.37 53.94 89.96 o 8 10 2 15.69 0.55 76.85 o -5 11 2 430.22 417.85 91.44 o -3 11 2 490.45 444.82 102.52 o -1 11 2 246.27 223.89 69.83 o 1 11 2 217.55 247.72 70.93 o 3 11 2 681.59 719.79 75.51 o 5 11 2 643.96 544.39 94.76 o -4 12 2 50.22 253.07 96.80 o -2 12 2 154.07 159.97 71.67 o 0 12 2 44.06 192.11 80.72 o 2 12 2 125.51 97.72 73.89 o 4 12 2 68.01 154.25 87.38 o -15 1 3 281.31 263.80 173.09 o -13 1 3 533.47 573.35 68.41 o -11 1 3 1126.65 1339.73 89.96 o -9 1 3 382.83 322.42 47.94 o -7 1 3 1332.29 1760.74 256.03 o -5 1 3 821.12 784.57 49.17 o -3 1 3 6680.05 6980.90 229.19 o -1 1 3 8533.79 9086.08 225.23 o 1 1 3 2473.04 2611.05 76.31 o 3 1 3 757.70 755.69 45.16 o 5 1 3 7205.02 6899.37 233.19 o 7 1 3 2199.31 2201.90 102.18 o 9 1 3 471.96 506.33 71.86 o 11 1 3 381.50 447.11 57.34 o 13 1 3 552.69 708.06 95.72 o 15 1 3 316.82 361.51 111.76 o -16 2 3 7.29 14.22 122.84 o -14 2 3 17.44 155.35 103.26 o -12 2 3 42.58 91.15 49.73 o -10 2 3 5.90 27.82 59.57 o -8 2 3 1713.05 2010.88 159.97 o -6 2 3 380.23 532.76 168.56 o -4 2 3 1622.88 1606.12 70.81 o -2 2 3 8321.67 8162.22 569.32 o 0 2 3 85.75 75.67 17.30 o 2 2 3 9698.22 10027.25 250.90 o 4 2 3 1235.36 1192.65 61.23 o 6 2 3 1125.45 1099.30 66.30 o 8 2 3 1463.91 1468.49 83.95 o 10 2 3 12.59 -2.84 36.60 o 12 2 3 341.50 346.73 87.74 o 14 2 3 149.73 274.69 114.34 o -15 3 3 109.47 273.39 114.34 o -13 3 3 841.05 948.56 129.49 o -11 3 3 451.55 494.90 55.70 o -9 3 3 472.13 515.69 53.07 o -7 3 3 1183.83 1110.30 65.19 o -5 3 3 1423.12 1585.07 132.54 o -3 3 3 433.41 396.78 34.24 o -1 3 3 7591.98 8121.19 254.69 o 1 3 3 27021.79 25638.62 611.96 o 3 3 3 3018.53 2808.19 145.19 o 5 3 3 819.60 843.39 55.67 o 7 3 3 7544.82 7764.01 268.01 o 9 3 3 1348.51 1276.08 103.82 o 11 3 3 17.49 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