# # 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 1190.67 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.8107 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 28.4834 _cell_length_b 18.6398 _cell_length_c 7.2251 _cell_angle_alpha 90.000 _cell_angle_beta 99.046 _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 281175.94 264650.25 3010.51 o 8 0 0 57748.41 64637.58 914.64 o 10 0 0 666.91 1010.94 128.47 o 12 0 0 120376.41 111374.38 1570.89 o 14 0 0 2526.33 2384.41 188.11 o 16 0 0 27380.90 23918.44 574.15 o 18 0 0 640.04 649.68 211.69 o 20 0 0 5887.36 6177.35 341.96 o 22 0 0 11023.64 10299.08 553.80 o 24 0 0 27312.93 27005.29 746.77 o 26 0 0 5668.64 4911.14 940.82 o 28 0 0 11826.09 12232.71 546.07 o 30 0 0 909.65 1022.26 245.33 o 32 0 0 5240.11 5177.06 423.55 o 34 0 0 2.82 -6.02 213.82 o 3 1 0 11560.75 12860.54 150.33 o 5 1 0 27.25 107.42 33.88 o 7 1 0 45647.53 48504.87 501.32 o 9 1 0 10340.43 9613.33 239.70 o 11 1 0 1046.89 890.00 88.15 o 13 1 0 173.32 280.58 75.64 o 15 1 0 47.06 113.59 76.61 o 17 1 0 374.23 370.91 101.23 o 19 1 0 59.84 169.11 95.31 o 21 1 0 7880.30 7957.71 275.53 o 23 1 0 3434.31 3415.72 262.54 o 25 1 0 14085.48 14529.45 392.28 o 27 1 0 7.56 -5.87 113.90 o 29 1 0 713.31 604.14 148.13 o 31 1 0 345.77 394.24 156.78 o 33 1 0 82.59 2.28 131.08 o 8 2 0 86377.18 93535.57 689.44 o 10 2 0 19730.99 21433.31 226.34 o 12 2 0 11458.27 11069.30 166.34 o 14 2 0 610.90 772.96 95.90 o 16 2 0 14743.88 14770.86 314.25 o 18 2 0 470.46 596.81 108.28 o 20 2 0 16666.50 17114.14 434.26 o 22 2 0 77.91 30.18 102.07 o 24 2 0 1051.85 1044.57 152.43 o 26 2 0 167.46 118.53 116.49 o 28 2 0 2427.38 2294.91 207.39 o 30 2 0 0.21 44.26 135.80 o 32 2 0 450.61 271.36 142.29 o 34 2 0 172.07 155.04 173.86 o 1 3 0 40989.61 40707.62 755.11 o 3 3 0 42992.59 43157.23 370.82 o 5 3 0 50454.14 54319.91 601.15 o 7 3 0 29924.06 34220.64 308.80 o 9 3 0 14159.61 12631.08 178.42 o 11 3 0 15385.37 14050.42 187.83 o 13 3 0 53918.87 55553.15 496.40 o 15 3 0 14529.35 14520.35 192.92 o 17 3 0 28988.76 27891.59 591.74 o 19 3 0 11196.99 9922.34 331.05 o 21 3 0 3509.85 3869.85 235.89 o 23 3 0 4255.65 4112.30 222.61 o 25 3 0 8256.50 8205.82 303.98 o 27 3 0 193.26 136.16 119.40 o 29 3 0 4496.00 4841.60 272.30 o 31 3 0 4065.62 4252.29 269.31 o 33 3 0 1393.92 1373.46 257.40 o 2 4 0 20789.59 25204.27 280.68 o 6 4 0 14845.01 17897.19 223.33 o 8 4 0 44729.13 40825.81 398.90 o 10 4 0 8550.98 8672.67 150.85 o 12 4 0 23642.26 23125.06 268.38 o 14 4 0 239.42 238.97 51.35 o 16 4 0 9258.61 9868.75 185.07 o 18 4 0 6352.22 6470.66 232.83 o 20 4 0 6374.22 6157.73 241.92 o 22 4 0 451.77 602.69 125.25 o 24 4 0 8417.06 8340.89 295.91 o 26 4 0 2031.63 2129.25 194.20 o 28 4 0 2374.67 2437.59 212.17 o 30 4 0 220.35 179.96 133.98 o 32 4 0 1030.67 1061.19 183.16 o 34 4 0 15.06 185.57 176.69 o 1 5 0 4489.74 5097.98 216.74 o 3 5 0 59849.46 55071.92 541.54 o 5 5 0 61908.97 61825.50 547.19 o 7 5 0 273.84 646.04 75.72 o 9 5 0 15292.87 14410.84 218.97 o 11 5 0 58877.41 60063.43 524.38 o 13 5 0 8303.98 8608.62 196.99 o 15 5 0 30573.84 34087.81 371.65 o 17 5 0 6639.76 6444.47 228.15 o 19 5 0 735.46 732.09 116.82 o 21 5 0 2954.53 3351.55 197.85 o 23 5 0 3319.98 3190.93 204.53 o 25 5 0 2865.96 3276.24 250.19 o 27 5 0 6863.53 6428.77 285.84 o 29 5 0 57.03 65.43 117.46 o 31 5 0 92.26 -130.04 130.04 o 33 5 0 463.19 166.75 173.19 o 0 6 0 802.36 773.59 94.81 o 2 6 0 14609.69 12516.30 202.31 o 4 6 0 92834.91 97029.23 804.82 o 6 6 0 214.07 318.36 51.83 o 8 6 0 99467.62 100990.52 857.82 o 10 6 0 14056.77 15320.00 239.97 o 12 6 0 33758.52 34070.79 401.78 o 14 6 0 3366.22 3599.96 209.91 o 16 6 0 19429.98 19129.64 275.74 o 18 6 0 2984.99 2747.10 168.08 o 20 6 0 18815.85 18245.51 392.51 o 22 6 0 611.79 581.67 123.15 o 24 6 0 617.88 422.52 121.13 o 26 6 0 1643.92 1405.25 165.64 o 28 6 0 4952.13 5498.55 729.20 o 30 6 0 17.00 114.76 152.70 o 32 6 0 2398.86 2517.30 356.94 o 1 7 0 8464.75 8578.45 195.26 o 3 7 0 24408.94 25075.33 473.02 o 5 7 0 14746.73 14364.55 214.93 o 7 7 0 2602.11 2979.19 105.79 o 9 7 0 13183.34 14138.98 232.76 o 11 7 0 34323.20 34644.28 515.37 o 13 7 0 8658.69 8673.17 199.13 o 15 7 0 5317.53 6214.26 284.33 o 17 7 0 230.68 240.07 104.11 o 19 7 0 2869.39 2918.07 204.47 o 21 7 0 2263.43 2462.77 205.32 o 23 7 0 2899.33 2732.74 224.30 o 25 7 0 74.60 92.96 160.31 o 27 7 0 63.31 79.62 204.56 o 29 7 0 474.20 578.52 294.36 o 31 7 0 169.40 97.40 195.21 o 33 7 0 565.82 636.70 246.94 o 0 8 0 9378.17 9757.17 390.58 o 2 8 0 6300.90 6989.19 166.03 o 4 8 0 3547.93 2946.52 113.94 o 6 8 0 2778.62 3203.94 111.10 o 8 8 0 11895.07 10966.87 203.76 o 10 8 0 3850.65 3642.82 131.10 o 12 8 0 646.46 458.09 75.60 o 14 8 0 79.33 159.95 71.75 o 16 8 0 5719.46 5647.96 184.24 o 18 8 0 45.84 13.73 103.43 o 20 8 0 6420.24 6306.55 521.73 o 22 8 0 181.92 194.18 155.84 o 24 8 0 1976.85 1682.76 264.86 o 26 8 0 541.27 538.73 386.31 o 28 8 0 3854.48 4234.84 592.29 o 30 8 0 16.35 -112.88 170.64 o 32 8 0 686.52 239.08 347.82 o 1 9 0 1727.58 1451.05 128.57 o 3 9 0 59666.80 57547.99 638.45 o 5 9 0 28466.69 28014.06 347.25 o 7 9 0 41175.96 40776.04 455.85 o 9 9 0 17695.39 16546.43 267.89 o 11 9 0 20741.57 20299.17 314.10 o 13 9 0 14702.29 15174.45 276.50 o 15 9 0 23723.04 23403.55 366.08 o 17 9 0 18640.03 18716.44 393.40 o 19 9 0 14987.87 15213.89 564.93 o 21 9 0 14903.20 14119.09 593.72 o 23 9 0 5985.02 5702.99 400.08 o 25 9 0 9712.84 9290.80 507.83 o 27 9 0 3947.39 3406.86 559.51 o 29 9 0 1775.26 1462.56 549.53 o 31 9 0 1347.82 1400.51 296.56 o 0 10 0 10741.98 11074.49 356.37 o 2 10 0 1044.32 827.24 94.44 o 4 10 0 24202.73 25475.06 371.52 o 6 10 0 392.37 458.12 67.20 o 8 10 0 94.18 65.27 55.34 o 10 10 0 26.83 69.73 63.59 o 12 10 0 2500.28 2277.58 158.15 o 14 10 0 107.09 20.92 91.06 o 16 10 0 7960.74 8060.79 268.76 o 18 10 0 312.49 230.42 150.99 o 20 10 0 4028.73 3814.24 326.35 o 22 10 0 69.46 85.02 154.05 o 24 10 0 709.45 671.53 220.94 o 26 10 0 34.79 297.73 317.88 o 28 10 0 2016.21 1794.73 304.70 o 30 10 0 47.38 4.30 255.88 o 1 11 0 14596.07 14892.73 277.87 o 3 11 0 10114.06 9934.01 290.11 o 5 11 0 7198.35 7964.49 184.99 o 7 11 0 14941.02 14682.65 259.28 o 9 11 0 4963.01 4722.20 204.18 o 11 11 0 5858.67 6440.59 240.22 o 13 11 0 1346.99 1799.89 156.87 o 15 11 0 13432.95 13676.93 480.02 o 17 11 0 148.66 125.85 108.25 o 19 11 0 11135.11 11417.49 748.38 o 21 11 0 934.73 1520.60 257.09 o 23 11 0 8976.89 8685.09 487.93 o 25 11 0 946.58 1809.42 420.52 o 27 11 0 197.00 95.05 188.03 o 29 11 0 45.28 -118.99 317.88 o 0 12 0 73758.49 68632.85 1084.93 o 2 12 0 4310.15 4527.44 177.77 o 4 12 0 37572.56 37623.96 477.44 o 6 12 0 489.79 260.26 95.09 o 8 12 0 48014.02 47747.86 954.48 o 10 12 0 268.26 436.94 109.35 o 12 12 0 21940.15 22126.23 445.52 o 14 12 0 6085.41 6667.34 263.56 o 16 12 0 6716.40 7055.34 274.88 o 18 12 0 1078.96 1172.91 228.26 o 20 12 0 11125.84 11677.65 527.94 o 22 12 0 905.36 685.65 214.58 o 24 12 0 11502.08 11191.97 557.80 o 26 12 0 423.24 325.70 215.74 o 28 12 0 2574.68 2242.78 349.02 o 1 13 0 3460.74 3285.39 206.37 o 3 13 0 3699.16 3822.68 250.87 o 5 13 0 2001.41 2111.60 152.71 o 7 13 0 1356.58 1479.31 145.15 o 9 13 0 1894.29 2295.17 178.80 o 11 13 0 130.61 72.28 106.05 o 13 13 0 1505.68 1639.76 167.36 o 15 13 0 3894.82 4025.87 223.67 o 17 13 0 4452.36 4823.72 314.97 o 19 13 0 492.80 576.92 203.43 o 21 13 0 212.59 198.68 234.49 o 23 13 0 315.37 303.68 195.48 o 25 13 0 14.82 29.20 177.36 o 27 13 0 235.61 -84.66 198.66 o 0 14 0 16026.62 16552.80 892.36 o 2 14 0 1247.70 1932.29 325.72 o 4 14 0 6314.45 6491.46 236.54 o 6 14 0 1477.04 1739.31 159.66 o 8 14 0 4712.91 4657.26 224.62 o 10 14 0 90.88 134.93 108.41 o 12 14 0 9977.00 9986.77 391.13 o 14 14 0 718.46 836.28 145.98 o 16 14 0 10315.28 10077.50 418.70 o 18 14 0 1884.61 1340.95 246.92 o 20 14 0 8014.35 7356.97 655.73 o 22 14 0 418.01 425.00 204.65 o 24 14 0 2589.56 2506.42 338.74 o 26 14 0 90.04 317.43 216.47 o 1 15 0 5026.58 5019.98 395.12 o 3 15 0 1196.84 1939.01 537.41 o 5 15 0 9955.03 9463.25 289.43 o 7 15 0 7206.18 7201.94 266.68 o 9 15 0 4764.49 5032.06 242.24 o 11 15 0 17677.67 17523.66 423.49 o 13 15 0 4263.20 4056.79 236.34 o 15 15 0 8793.37 8754.75 322.42 o 17 15 0 8416.77 8075.21 388.10 o 19 15 0 2407.40 2967.64 331.84 o 21 15 0 2222.67 2634.96 336.34 o 23 15 0 4292.90 4912.35 848.88 o 25 15 0 846.34 1004.76 340.69 o 0 16 0 523.41 1230.20 379.18 o 2 16 0 3.41 -2.14 190.22 o 4 16 0 35.96 76.73 285.81 o 6 16 0 296.26 -13.41 450.45 o 8 16 0 856.48 1204.39 156.37 o 10 16 0 2941.01 3033.06 241.85 o 12 16 0 816.89 828.36 151.09 o 14 16 0 1419.48 1431.21 181.15 o 16 16 0 3405.08 3680.17 245.55 o 18 16 0 333.54 386.34 203.13 o 20 16 0 792.97 1060.02 255.28 o 22 16 0 3.10 -165.42 165.42 o 24 16 0 114.85 182.29 211.53 o 1 17 0 1613.43 1757.97 309.40 o 3 17 0 13152.23 13856.61 622.32 o 5 17 0 125.46 278.28 212.15 o 7 17 0 2463.75 3331.18 380.61 o 9 17 0 183.46 353.56 227.10 o 11 17 0 5767.86 6376.87 775.96 o 13 17 0 3979.87 4678.42 264.41 o 15 17 0 4656.05 4235.98 263.50 o 17 17 0 2522.42 2361.53 245.20 o 19 17 0 474.64 520.05 219.20 o 21 17 0 1057.50 1499.53 288.40 o 23 17 0 380.27 150.98 499.63 o 0 18 0 14734.16 14639.79 939.40 o 2 18 0 42.28 480.11 228.70 o 4 18 0 16713.48 17564.49 717.06 o 6 18 0 30.34 -9.50 199.90 o 8 18 0 14014.52 15042.87 669.32 o 10 18 0 320.49 139.58 216.72 o 12 18 0 9582.09 9658.52 563.96 o 14 18 0 26.58 239.62 211.67 o 16 18 0 5213.36 5270.57 344.09 o 18 18 0 2.47 -126.11 173.92 o 20 18 0 3925.30 3518.34 384.57 o 1 19 0 2906.68 3336.11 400.10 o 3 19 0 1321.89 988.33 287.22 o 5 19 0 8.14 58.33 214.45 o 7 19 0 37.57 59.36 374.19 o 9 19 0 693.60 829.38 355.66 o 11 19 0 614.04 495.81 252.08 o 13 19 0 1948.08 2069.98 355.31 o 15 19 0 37.45 106.01 221.73 o 0 20 0 8751.69 9078.95 836.76 o 2 20 0 2.04 -195.17 195.17 o 4 20 0 4825.73 4843.33 470.72 o 6 20 0 0.49 23.66 404.84 o 8 20 0 3313.83 4250.01 450.80 o 10 20 0 52.64 65.42 225.08 o 12 20 0 1663.28 2481.17 659.29 o 14 20 0 48.44 -43.79 234.60 o 16 20 0 855.57 1160.73 350.67 o 1 21 0 5817.09 6045.32 1455.43 o 3 21 0 6018.39 6750.35 542.01 o 5 21 0 6008.91 5664.84 512.05 o 7 21 0 6340.67 5343.66 510.14 o 9 21 0 1839.86 1799.04 373.04 o 11 21 0 6916.57 8636.94 914.45 o 13 21 0 1977.26 2623.99 535.98 o 0 22 0 55.46 223.80 316.46 o 2 22 0 211.70 240.91 244.94 o 4 22 0 711.48 395.66 273.81 o 6 22 0 77.50 96.92 253.88 o 8 22 0 255.53 295.61 416.24 o 10 22 0 452.34 598.20 297.74 o -35 1 1 113.60 60.96 155.75 o -33 1 1 1113.61 1631.95 210.76 o -31 1 1 446.69 683.61 181.04 o -29 1 1 3485.74 2905.41 229.79 o -27 1 1 715.00 845.70 152.84 o -25 1 1 10511.99 10467.85 336.77 o -23 1 1 3.71 118.02 108.41 o -21 1 1 18502.84 18070.95 403.28 o -19 1 1 25.05 -8.92 91.01 o -17 1 1 13484.48 12786.74 389.28 o -15 1 1 228.77 478.89 58.72 o -13 1 1 21605.99 20313.38 272.37 o -11 1 1 1800.01 1645.56 77.91 o -9 1 1 46477.07 47156.76 502.15 o -7 1 1 2942.06 3199.29 199.37 o -5 1 1 23228.43 24774.19 327.97 o -3 1 1 2242.29 2198.60 92.23 o -1 1 1 51017.40 49463.32 512.73 o 1 1 1 2100.72 2043.16 76.04 o 3 1 1 34924.12 38581.69 524.77 o 5 1 1 2646.11 2901.10 105.99 o 7 1 1 18354.73 18182.54 220.44 o 9 1 1 5983.52 5885.28 146.08 o 11 1 1 53520.71 54247.19 521.58 o 13 1 1 102.36 67.56 43.15 o 15 1 1 4237.05 4172.01 136.38 o 17 1 1 10944.21 10956.66 389.18 o 19 1 1 10874.93 10683.33 300.17 o 21 1 1 2120.35 2025.69 167.83 o 23 1 1 9533.30 9484.46 354.73 o 25 1 1 1137.82 986.72 150.52 o 27 1 1 3780.47 3890.37 350.19 o 29 1 1 478.14 516.57 145.11 o 31 1 1 1761.26 1877.83 211.75 o 33 1 1 130.61 162.30 142.70 o -34 2 1 1401.98 1598.47 215.77 o -32 2 1 1598.11 1575.31 205.50 o -30 2 1 1966.03 2337.15 230.44 o -28 2 1 2831.02 2860.18 224.89 o -26 2 1 13347.37 13136.18 453.48 o -24 2 1 2279.82 1932.68 211.31 o -22 2 1 7925.19 7303.75 271.92 o -20 2 1 3056.96 3271.75 190.29 o -18 2 1 15366.22 15141.37 391.90 o -16 2 1 11781.98 11045.83 282.99 o -14 2 1 63148.82 59572.15 1022.88 o -12 2 1 47479.55 47747.86 581.14 o -10 2 1 16667.41 17998.65 212.86 o -8 2 1 3313.47 3197.26 92.36 o -6 2 1 83002.70 77631.23 634.35 o -4 2 1 58206.16 60316.48 498.56 o -2 2 1 16178.62 15128.08 180.26 o 0 2 1 5082.95 5126.06 90.95 o 2 2 1 1154.02 1362.78 51.14 o 6 2 1 64544.62 63469.03 531.26 o 8 2 1 10484.90 11031.13 153.18 o 10 2 1 50637.70 51992.99 446.48 o 12 2 1 12404.63 11732.56 238.43 o 14 2 1 14437.64 14728.07 233.06 o 16 2 1 3245.28 3417.03 170.48 o 18 2 1 30280.74 29474.08 492.68 o 20 2 1 3338.47 3615.19 196.98 o 22 2 1 4742.66 4954.36 237.41 o 24 2 1 3466.41 3841.89 223.87 o 26 2 1 2012.69 2116.89 192.13 o 28 2 1 1742.73 1909.45 195.25 o 30 2 1 2603.16 2507.87 269.53 o 32 2 1 5.45 0.26 125.71 o -33 3 1 2.45 -73.29 126.54 o -31 3 1 29.98 -42.57 117.77 o -29 3 1 10.54 3.60 136.21 o -27 3 1 2619.05 2280.14 202.85 o -25 3 1 1189.98 1201.48 162.51 o -23 3 1 4014.85 4235.07 656.85 o -21 3 1 6055.19 6054.58 247.08 o -19 3 1 3409.85 3257.64 190.82 o -17 3 1 402.90 272.84 89.26 o -15 3 1 0.33 6.26 52.70 o -13 3 1 15391.64 16811.67 337.56 o -11 3 1 24906.02 26287.46 306.86 o -9 3 1 5.95 155.47 45.49 o -7 3 1 4025.37 3663.48 103.46 o -5 3 1 2265.51 2340.57 78.80 o -3 3 1 18486.86 18200.48 204.19 o -1 3 1 678.46 596.81 43.00 o 1 3 1 1162.30 1249.71 74.75 o 3 3 1 4449.53 4446.20 133.05 o 5 3 1 20728.46 20982.11 227.77 o 7 3 1 1467.32 1579.30 71.29 o 9 3 1 1965.33 2131.47 77.65 o 11 3 1 5805.95 5738.78 123.78 o 13 3 1 3472.15 4012.22 109.57 o 15 3 1 0.98 96.41 59.50 o 17 3 1 2981.92 2854.39 163.23 o 19 3 1 270.72 495.46 113.91 o 21 3 1 3569.11 3525.10 201.63 o 23 3 1 3010.13 3252.91 206.16 o 25 3 1 580.94 674.86 141.69 o 27 3 1 1725.09 1776.75 187.58 o 29 3 1 1398.08 1533.35 187.70 o 31 3 1 30.91 -13.91 128.69 o 33 3 1 163.62 98.07 173.85 o -34 4 1 1579.40 1447.35 212.07 o -32 4 1 844.86 866.63 196.49 o -30 4 1 1104.19 1530.19 193.27 o -28 4 1 29.32 88.90 115.67 o -26 4 1 907.11 838.73 197.36 o -24 4 1 6104.36 5449.69 255.58 o -22 4 1 11763.61 11162.23 529.61 o -20 4 1 20744.81 20124.16 416.20 o -18 4 1 27166.12 27523.28 469.27 o -16 4 1 6825.68 6605.80 149.60 o -14 4 1 13790.05 12506.99 336.01 o -12 4 1 25322.04 27605.23 333.44 o -10 4 1 47972.49 48399.41 479.22 o -8 4 1 25895.45 23246.99 281.53 o -6 4 1 33547.84 34340.14 353.09 o -4 4 1 22216.68 23153.67 258.27 o -2 4 1 18972.32 19600.55 217.97 o 0 4 1 10827.30 11236.44 219.77 o 2 4 1 43556.62 46733.29 1034.91 o 4 4 1 388.68 286.60 66.40 o 6 4 1 54242.81 54040.60 475.69 o 8 4 1 22366.67 24176.43 292.08 o 10 4 1 34522.87 35808.53 385.26 o 12 4 1 670.84 619.07 60.46 o 14 4 1 39011.27 38488.91 392.53 o 16 4 1 6608.93 6929.65 224.70 o 18 4 1 11439.86 12307.43 618.70 o 20 4 1 1995.45 1980.49 161.46 o 22 4 1 18666.47 18237.04 413.86 o 24 4 1 818.05 1061.34 150.58 o 26 4 1 5353.93 4799.98 271.18 o 28 4 1 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