# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tcd11 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 903.24 _exptl_crystal_F_000 4288.00 _reflns_d_resolution_high 0.8409 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 36.7805 _cell_length_b 15.5630 _cell_length_c 18.6053 _cell_angle_alpha 90.000 _cell_angle_beta 96.486 _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 4 0 0 234099.77 142730.47 4489.33 o 6 0 0 7926.75 7693.02 209.40 o 8 0 0 226650.63 238538.13 5287.84 o 10 0 0 58023.20 57462.93 1325.08 o 12 0 0 38015.55 32418.66 937.88 o 14 0 0 19516.48 20842.11 542.87 o 16 0 0 80865.20 85641.88 2216.76 o 18 0 0 39766.33 42911.91 1433.79 o 20 0 0 7554.51 8741.61 314.78 o 22 0 0 9409.71 9684.76 303.80 o 24 0 0 907.70 681.42 130.35 o 26 0 0 5187.17 5935.81 404.71 o 28 0 0 10120.64 10061.84 856.87 o 30 0 0 253.85 58.33 167.51 o 32 0 0 2290.00 1946.37 430.34 o 34 0 0 3592.91 4388.14 501.57 o 36 0 0 4478.31 4806.52 545.79 o 38 0 0 1049.75 691.25 382.03 o 40 0 0 25.57 -170.55 341.10 o 42 0 0 159.09 561.14 432.72 o 3 1 0 5154.75 2326.64 416.20 o 5 1 0 16236.29 16832.49 837.18 o 7 1 0 13383.46 17791.23 309.85 o 9 1 0 14530.58 17615.27 375.58 o 11 1 0 13578.90 14411.64 275.51 o 13 1 0 15614.03 15077.16 254.19 o 15 1 0 3870.69 4139.30 108.56 o 17 1 0 2927.81 3331.84 105.13 o 19 1 0 182.34 77.07 106.28 o 21 1 0 12531.27 12041.84 255.57 o 23 1 0 249.69 353.88 78.44 o 25 1 0 745.13 282.87 106.98 o 27 1 0 548.86 858.79 128.06 o 29 1 0 706.09 634.89 204.21 o 31 1 0 3422.00 2817.37 219.62 o 33 1 0 44.58 247.03 314.92 o 35 1 0 185.97 181.79 225.11 o 37 1 0 312.28 -155.83 311.66 o 39 1 0 409.21 391.30 379.15 o 41 1 0 2.80 315.82 432.71 o 43 1 0 132.67 1069.81 449.08 o 0 2 0 219387.94 232637.97 7262.00 o 2 2 0 36710.71 34349.20 790.57 o 4 2 0 10176.64 10852.81 419.23 o 6 2 0 2909.53 2310.12 92.39 o 8 2 0 172.11 389.60 122.87 o 10 2 0 10047.57 11203.34 221.67 o 12 2 0 3475.87 3734.92 128.85 o 14 2 0 7683.36 7724.73 202.81 o 16 2 0 49798.19 54955.00 920.27 o 18 2 0 23922.99 23001.87 375.23 o 20 2 0 887.41 848.91 74.39 o 22 2 0 5798.60 5535.52 334.48 o 24 2 0 222.65 224.84 136.72 o 26 2 0 1345.72 1366.84 179.04 o 28 2 0 3091.83 3388.20 367.76 o 30 2 0 926.75 1336.28 189.72 o 32 2 0 1797.79 1713.54 213.10 o 34 2 0 6402.76 5566.26 328.65 o 36 2 0 397.20 -43.08 215.29 o 38 2 0 1062.87 818.76 484.69 o 40 2 0 22.59 402.45 371.36 o 42 2 0 123.25 170.96 382.82 o 1 3 0 8789.77 8360.93 225.05 o 3 3 0 33908.47 36849.32 695.95 o 5 3 0 52269.88 53052.10 1223.98 o 7 3 0 1400.72 1878.45 124.91 o 9 3 0 9243.07 11196.37 268.88 o 11 3 0 1800.18 1985.92 164.51 o 13 3 0 46472.83 51537.97 1005.68 o 15 3 0 3545.80 2925.04 128.92 o 17 3 0 15040.82 17089.03 338.69 o 19 3 0 1959.01 1411.31 101.29 o 21 3 0 16465.95 17275.96 434.09 o 23 3 0 8111.27 8103.04 292.17 o 25 3 0 2216.19 2645.83 198.22 o 27 3 0 19.86 213.49 213.49 o 29 3 0 11.16 47.89 150.32 o 31 3 0 5946.18 6653.26 297.48 o 33 3 0 46.82 -29.45 269.94 o 35 3 0 1562.92 1566.32 227.71 o 37 3 0 516.02 1163.63 316.32 o 39 3 0 200.69 856.82 278.25 o 41 3 0 33.04 588.95 399.18 o 0 4 0 84386.54 87721.30 2794.15 o 2 4 0 4801.54 4107.43 126.44 o 4 4 0 2423.38 3159.56 113.71 o 6 4 0 14.23 201.70 107.89 o 8 4 0 4522.95 5575.87 176.82 o 10 4 0 18806.72 19704.78 524.73 o 12 4 0 10362.85 13540.47 330.55 o 14 4 0 4644.46 4842.67 224.17 o 16 4 0 5134.69 6233.67 219.09 o 18 4 0 39048.92 39654.20 691.16 o 20 4 0 1794.77 1361.95 192.39 o 22 4 0 12506.49 12580.93 365.39 o 24 4 0 6166.49 5026.80 249.78 o 26 4 0 1949.80 2206.60 239.61 o 28 4 0 13816.73 13916.39 423.64 o 30 4 0 2060.55 1626.69 279.09 o 32 4 0 3345.27 2799.54 238.54 o 34 4 0 4655.25 4284.50 280.78 o 36 4 0 353.01 560.15 144.63 o 38 4 0 3614.26 3053.84 688.11 o 40 4 0 127.38 -84.25 342.74 o 42 4 0 551.92 538.11 303.30 o 1 5 0 48132.59 49893.23 1157.36 o 3 5 0 61671.47 67762.37 1268.17 o 5 5 0 7531.19 7315.82 165.83 o 7 5 0 41326.68 44592.83 856.12 o 9 5 0 666.50 629.49 124.71 o 11 5 0 1812.27 1514.50 127.94 o 13 5 0 31594.59 33158.00 689.10 o 15 5 0 591.09 319.24 179.27 o 17 5 0 5789.43 4555.61 204.60 o 19 5 0 3038.13 4035.10 247.05 o 21 5 0 10834.50 10114.55 320.71 o 23 5 0 12231.08 12643.20 499.53 o 25 5 0 7478.05 6896.52 286.95 o 27 5 0 114.34 286.43 174.92 o 29 5 0 3.86 242.26 185.30 o 31 5 0 3809.75 3268.24 289.53 o 33 5 0 564.56 -114.93 229.86 o 35 5 0 4231.04 4607.32 296.90 o 37 5 0 438.72 727.50 201.58 o 39 5 0 950.21 1074.59 243.47 o 41 5 0 602.28 89.00 287.54 o 0 6 0 1961.85 2739.62 202.12 o 2 6 0 481.62 570.95 86.69 o 4 6 0 7748.49 9105.92 362.10 o 6 6 0 39095.19 43380.57 736.79 o 8 6 0 208.15 189.49 70.77 o 10 6 0 3042.53 4115.18 138.97 o 12 6 0 7088.90 6977.56 292.28 o 14 6 0 16548.41 15443.54 314.93 o 16 6 0 2.11 134.83 119.50 o 18 6 0 13585.55 12244.62 422.99 o 20 6 0 2477.54 2815.15 195.95 o 22 6 0 713.58 663.06 154.08 o 24 6 0 463.63 427.65 161.27 o 26 6 0 1635.30 1799.94 230.79 o 28 6 0 1829.82 2127.05 219.18 o 30 6 0 795.09 950.09 341.39 o 32 6 0 116.05 367.39 198.25 o 34 6 0 62.60 188.81 220.93 o 36 6 0 7.54 237.82 162.88 o 38 6 0 367.58 364.80 180.46 o 40 6 0 46.09 653.94 289.84 o 1 7 0 35610.23 35467.84 709.70 o 3 7 0 19724.46 20929.49 451.44 o 5 7 0 183.92 609.29 78.01 o 7 7 0 296.82 657.11 77.54 o 9 7 0 6079.45 6896.38 202.44 o 11 7 0 2776.14 3589.13 141.24 o 13 7 0 37199.15 35287.83 913.81 o 15 7 0 27.86 335.97 229.44 o 17 7 0 25326.26 25877.98 736.81 o 19 7 0 7589.18 7620.88 496.93 o 21 7 0 8581.88 8157.20 321.98 o 23 7 0 4215.16 3862.84 553.18 o 25 7 0 877.77 686.48 265.35 o 27 7 0 10.84 -71.00 142.00 o 29 7 0 12.11 153.91 190.70 o 31 7 0 425.21 376.01 192.10 o 33 7 0 618.25 423.74 194.62 o 35 7 0 5622.40 5706.76 330.70 o 37 7 0 166.80 98.49 179.46 o 39 7 0 1410.19 1299.42 212.95 o 0 8 0 13377.51 15808.33 631.87 o 2 8 0 158.24 187.58 82.78 o 4 8 0 22214.27 26870.01 496.35 o 6 8 0 2844.25 3131.06 129.91 o 8 8 0 1913.24 2387.71 124.97 o 10 8 0 1151.45 781.70 144.91 o 12 8 0 3390.95 3390.60 238.35 o 14 8 0 3782.31 3306.28 240.51 o 16 8 0 847.41 727.27 383.67 o 18 8 0 22.46 -65.44 255.21 o 20 8 0 3399.70 3168.21 267.82 o 22 8 0 9651.48 8677.51 319.80 o 24 8 0 618.62 219.55 158.68 o 26 8 0 1226.20 1119.42 203.77 o 28 8 0 84.32 233.52 281.80 o 30 8 0 1437.18 1361.82 210.16 o 32 8 0 350.81 485.45 192.09 o 34 8 0 1657.26 1299.65 291.67 o 36 8 0 7.36 534.89 248.34 o 38 8 0 827.54 785.97 222.14 o 1 9 0 18714.96 19358.31 1101.18 o 3 9 0 9030.83 8628.35 222.00 o 5 9 0 16363.18 17424.66 359.23 o 7 9 0 1879.62 2237.01 123.63 o 9 9 0 2356.54 1741.19 135.47 o 11 9 0 248.11 244.52 155.71 o 13 9 0 22080.44 18804.47 585.89 o 15 9 0 4315.34 4074.23 292.57 o 17 9 0 37694.58 37916.38 1026.28 o 19 9 0 2994.60 2468.70 264.83 o 21 9 0 4698.98 4721.28 331.96 o 23 9 0 2524.49 2528.80 281.88 o 25 9 0 219.38 237.03 201.06 o 27 9 0 1635.21 2224.87 293.51 o 29 9 0 258.77 250.83 179.39 o 31 9 0 4199.56 3918.05 299.25 o 33 9 0 66.29 -102.89 205.77 o 35 9 0 1713.95 1762.97 226.89 o 37 9 0 45.47 174.36 185.39 o 0 10 0 804.91 740.03 149.21 o 2 10 0 655.85 818.62 112.03 o 4 10 0 5142.78 6059.47 278.69 o 6 10 0 39315.01 42487.23 758.23 o 8 10 0 49.06 -9.82 206.95 o 10 10 0 13836.94 14193.41 487.09 o 12 10 0 887.20 992.54 216.88 o 14 10 0 41.57 297.91 174.74 o 16 10 0 147.82 -83.23 166.45 o 18 10 0 8362.05 8367.95 555.03 o 20 10 0 5433.51 5514.76 723.86 o 22 10 0 8773.40 8815.21 434.20 o 24 10 0 227.08 353.94 209.30 o 26 10 0 360.38 476.15 231.32 o 28 10 0 110.02 206.95 290.39 o 30 10 0 712.11 1345.96 278.76 o 32 10 0 411.86 721.09 289.98 o 34 10 0 637.15 508.52 298.73 o 36 10 0 2.76 224.80 209.56 o 1 11 0 86.08 15.19 96.10 o 3 11 0 792.52 748.75 144.59 o 5 11 0 2477.11 2000.43 155.67 o 7 11 0 5882.10 5796.24 194.60 o 9 11 0 55.72 37.88 164.05 o 11 11 0 9125.71 9732.68 419.10 o 13 11 0 8665.36 9398.04 462.95 o 15 11 0 11684.66 12123.17 476.82 o 17 11 0 13314.88 14188.04 1004.46 o 21 11 0 7291.38 7835.05 424.27 o 23 11 0 2888.40 3008.64 607.49 o 25 11 0 29.07 139.51 213.87 o 27 11 0 2297.67 2601.85 315.62 o 29 11 0 408.54 74.95 310.84 o 31 11 0 2247.95 2315.66 264.75 o 33 11 0 415.75 89.54 197.60 o 0 12 0 19386.41 20007.09 503.18 o 2 12 0 2712.22 2293.47 138.88 o 4 12 0 14795.03 15012.99 353.51 o 6 12 0 6008.67 5403.48 648.21 o 8 12 0 234.13 192.63 175.60 o 10 12 0 1194.81 1597.86 239.45 o 12 12 0 9778.84 11329.13 475.55 o 14 12 0 2435.49 2991.19 422.17 o 16 12 0 4568.06 5037.62 367.93 o 18 12 0 70.42 246.21 323.92 o 20 12 0 660.65 1165.86 584.89 o 22 12 0 20.68 53.17 293.66 o 24 12 0 122.72 254.50 571.37 o 26 12 0 843.47 1027.12 281.37 o 28 12 0 141.15 -11.45 301.84 o 30 12 0 571.55 1130.19 244.09 o 32 12 0 1.47 -22.90 337.01 o 1 13 0 515.59 357.51 112.55 o 3 13 0 3011.93 2710.76 155.22 o 5 13 0 145.64 188.74 140.91 o 7 13 0 1346.23 1349.27 227.94 o 9 13 0 181.63 206.84 180.62 o 11 13 0 1560.48 1683.88 278.50 o 13 13 0 156.51 238.85 273.21 o 15 13 0 637.46 424.58 222.38 o 17 13 0 66.49 65.44 310.02 o 19 13 0 1391.99 1355.45 282.03 o 21 13 0 507.05 660.02 268.69 o 23 13 0 2031.49 2226.84 305.56 o 25 13 0 306.53 217.92 163.66 o 27 13 0 1500.75 1526.73 254.84 o 29 13 0 10.27 221.93 250.12 o 0 14 0 14923.51 14520.03 429.34 o 2 14 0 0.80 432.36 213.04 o 4 14 0 5424.65 5861.78 272.47 o 6 14 0 1040.54 1049.62 212.86 o 8 14 0 543.84 840.25 172.77 o 10 14 0 3212.42 2472.72 451.30 o 12 14 0 223.99 162.15 136.30 o 14 14 0 3252.21 2883.58 207.04 o 16 14 0 3064.81 2309.65 203.28 o 18 14 0 463.39 593.99 205.87 o 20 14 0 3233.33 2813.18 242.21 o 22 14 0 398.69 536.87 210.51 o 24 14 0 16.40 227.75 245.21 o 26 14 0 822.60 692.79 284.80 o 28 14 0 319.93 368.32 222.42 o 1 15 0 316.70 196.77 132.30 o 3 15 0 951.26 1022.11 165.84 o 5 15 0 197.83 41.68 154.50 o 7 15 0 3465.28 3216.75 249.12 o 9 15 0 768.94 840.79 328.13 o 11 15 0 961.32 1099.40 212.28 o 13 15 0 1095.24 1368.40 295.63 o 15 15 0 1523.34 1329.63 245.02 o 17 15 0 236.62 47.44 312.47 o 19 15 0 152.23 348.92 213.91 o 21 15 0 13.59 64.57 205.11 o 23 15 0 8.54 108.66 219.33 o 25 15 0 237.40 987.87 304.99 o 0 16 0 119.90 -95.70 283.84 o 2 16 0 248.81 96.47 206.62 o 4 16 0 943.65 978.95 173.05 o 6 16 0 90.13 205.28 170.92 o 8 16 0 183.05 27.89 202.39 o 10 16 0 856.79 411.61 186.84 o 12 16 0 8.15 1172.61 426.99 o 14 16 0 2046.53 2624.19 288.60 o 16 16 0 66.53 -143.97 287.93 o 18 16 0 1218.18 989.46 227.23 o 20 16 0 163.86 33.57 277.71 o 1 17 0 193.82 -55.62 309.20 o 3 17 0 390.98 706.36 249.00 o 5 17 0 691.92 388.56 339.48 o 7 17 0 501.01 256.05 212.41 o 9 17 0 524.89 560.19 207.79 o 11 17 0 99.33 70.66 185.15 o 13 17 0 5.89 165.63 227.69 o 15 17 0 88.15 -20.66 193.53 o 17 17 0 438.57 251.01 229.54 o 0 18 0 88.47 485.07 397.54 o 2 18 0 212.83 47.95 307.97 o 4 18 0 201.06 -116.91 233.81 o 6 18 0 214.84 848.94 309.40 o 8 18 0 34.69 361.86 260.34 o 10 18 0 181.59 -30.58 236.08 o -43 1 1 269.74 146.57 267.92 o -41 1 1 285.19 94.26 245.49 o -39 1 1 3346.40 4407.70 1194.96 o -37 1 1 2970.68 3003.93 342.04 o -35 1 1 1188.65 1517.45 487.97 o -33 1 1 699.97 416.31 161.29 o -31 1 1 64.51 -24.29 156.16 o -29 1 1 148.68 99.30 205.19 o -27 1 1 8613.07 7566.04 234.37 o -25 1 1 3534.22 3300.74 165.06 o -23 1 1 41.78 0.69 91.92 o -21 1 1 19232.49 19637.77 454.64 o -19 1 1 35744.50 35003.09 624.00 o -17 1 1 9852.00 9670.45 227.00 o -15 1 1 80980.86 72075.84 1182.04 o -13 1 1 32477.31 31433.71 544.88 o -11 1 1 3237.34 2756.79 110.92 o -9 1 1 75186.73 85166.15 1363.00 o -7 1 1 6478.67 7203.28 146.85 o -5 1 1 38784.99 37766.30 710.36 o -3 1 1 334041.63 269831.78 12263.46 o -1 1 1 23.01 18.17 33.54 o 3 1 1 5138.01 4786.75 166.64 o 5 1 1 8432.54 8525.32 231.06 o 7 1 1 114.11 188.37 48.12 o 9 1 1 54484.25 54435.57 725.00 o 11 1 1 39911.86 40586.29 554.10 o 13 1 1 8984.84 8944.21 176.61 o 15 1 1 40183.48 42588.39 590.20 o 17 1 1 34659.26 36063.98 505.89 o 19 1 1 466.96 798.97 66.70 o 21 1 1 8996.53 9189.45 167.11 o 23 1 1 942.60 1084.77 91.41 o 25 1 1 15872.97 15081.38 275.32 o 27 1 1 658.71 532.31 132.87 o 29 1 1 1843.88 2128.28 172.48 o 31 1 1 141.11 200.72 122.84 o 33 1 1 20.94 697.75 377.09 o 35 1 1 783.90 565.16 388.57 o 37 1 1 2612.22 3196.38 359.81 o 39 1 1 358.44 888.35 425.36 o 41 1 1 470.00 806.59 291.77 o 43 1 1 800.40 696.60 288.14 o -42 2 1 77.17 -90.80 379.55 o -40 2 1 87.76 494.06 334.56 o -38 2 1 850.95 1183.30 275.15 o -36 2 1 569.31 437.71 241.32 o -34 2 1 4020.79 3869.36 251.78 o -32 2 1 108.58 313.05 159.84 o -30 2 1 1670.43 1863.69 208.75 o -28 2 1 406.10 491.43 159.97 o -26 2 1 694.42 831.69 115.75 o -24 2 1 2685.44 2294.07 142.62 o -22 2 1 10445.51 10686.89 260.10 o -20 2 1 12791.58 12405.21 234.85 o -18 2 1 10881.22 8545.25 236.36 o -16 2 1 39805.77 39657.02 782.48 o -14 2 1 7153.01 6157.20 159.46 o -12 2 1 2532.13 3038.20 106.38 o -10 2 1 385.27 143.74 171.36 o -8 2 1 3039.11 3530.95 100.10 o -6 2 1 5969.88 8101.20 203.93 o -4 2 1 9752.91 9441.02 173.59 o -2 2 1 29060.38 29364.28 477.59 o 0 2 1 30499.69 32890.71 629.97 o 2 2 1 8875.67 8429.76 186.57 o 4 2 1 15057.63 13151.60 274.80 o 6 2 1 240369.41 258740.55 4683.71 o 8 2 1 90352.28 96973.98 1792.22 o 10 2 1 20861.36 19915.77 411.32 o 12 2 1 36861.92 39901.56 605.01 o 14 2 1 66.13 61.00 42.87 o 16 2 1 17655.82 20409.36 307.37 o 18 2 1 3590.80 3440.28 99.43 o 20 2 1 3925.09 3945.23 156.95 o 22 2 1 11955.61 13109.60 257.46 o 24 2 1 8327.62 8166.90 184.69 o 26 2 1 1049.36 1213.94 174.05 o 28 2 1 11270.84 11355.49 408.07 o 30 2 1 219.73 286.20 137.45 o 32 2 1 2224.12 1952.46 199.92 o 34 2 1 5923.91 5147.29 387.61 o 36 2 1 63.18 117.94 219.92 o 38 2 1 1490.25 2328.97 343.55 o 40 2 1 1211.74 1556.33 435.20 o 42 2 1 1.29 503.02 546.82 o -43 3 1 11.81 156.33 292.37 o -41 3 1 788.94 1065.46 334.98 o -39 3 1 1986.31 2442.81 357.41 o -37 3 1 5591.24 4962.84 716.45 o -35 3 1 1904.05 1864.94 226.49 o -33 3 1 4234.09 4056.79 326.77 o -31 3 1 17220.36 16512.30 480.82 o -29 3 1 327.79 753.73 278.33 o -27 3 1 2319.85 2751.26 243.68 o -25 3 1 2762.67 3170.54 214.12 o -23 3 1 4021.78 4122.31 162.59 o -21 3 1 24674.05 22142.15 433.87 o -19 3 1 2672.85 2253.26 121.69 o -17 3 1 19904.75 17535.23 346.69 o -15 3 1 9974.86 9015.67 205.16 o -13 3 1 5822.35 5499.96 160.90 o -11 3 1 25296.01 23823.47 421.86 o -9 3 1 4664.87 3441.31 138.97 o -7 3 1 17345.15 16358.48 293.89 o -5 3 1 2123.63 2166.40 78.99 o -3 3 1 351809.13 390032.94 7028.20 o -1 3 1 379.43 213.25 42.98 o 1 3 1 2978.18 3114.81 84.26 o 3 3 1 9184.17 8365.74 187.46 o 5 3 1 34055.55 34887.85 825.38 o 7 3 1 7437.14 6961.15 191.42 o 9 3 1 6710.62 7039.91 279.28 o 11 3 1 4218.13 3522.81 151.22 o 13 3 1 44732.55 51354.57 854.52 o 15 3 1 16270.03 15487.92 339.37 o 17 3 1 13608.55 15792.58 360.38 o 19 3 1 7143.48 6200.27 177.26 o 21 3 1 8381.99 8307.14 220.53 o 23 3 1 6718.15 5887.45 262.00 o 25 3 1 19272.04 18374.69 403.39 o 27 3 1 19.34 479.75 181.69 o 29 3 1 5828.76 5227.65 519.20 o 31 3 1 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