# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 792.95 _exptl_crystal_F_000 3304.00 _reflns_d_resolution_high 0.8255 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 25.4343 _cell_length_b 12.3198 _cell_length_c 22.5953 _cell_angle_alpha 90.000 _cell_angle_beta 100.330 _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 273379.84 284338.28 2322.36 o 6 0 0 9204.06 9483.95 154.06 o 8 0 0 89643.87 92963.24 841.53 o 10 0 0 22215.32 23479.53 305.37 o 12 0 0 55376.26 55548.86 591.91 o 14 0 0 33143.76 30632.80 403.66 o 16 0 0 48859.60 50101.49 591.54 o 18 0 0 77207.22 77742.88 841.58 o 20 0 0 63918.98 65648.58 765.69 o 22 0 0 5699.50 5129.70 337.77 o 24 0 0 4219.30 4058.41 325.43 o 26 0 0 494.06 485.87 185.77 o 28 0 0 299.86 85.74 174.73 o 30 0 0 2326.32 2190.94 325.43 o 3 1 0 27565.13 29316.17 280.67 o 5 1 0 8758.87 9215.20 105.05 o 7 1 0 2026.35 2678.54 65.20 o 9 1 0 1637.52 1619.22 54.98 o 11 1 0 25085.99 24403.00 227.42 o 13 1 0 51537.89 50842.38 399.11 o 15 1 0 19105.67 18229.10 212.64 o 17 1 0 31765.91 31077.28 309.77 o 19 1 0 42835.43 42893.11 397.23 o 21 1 0 11175.67 11020.54 210.77 o 23 1 0 4390.85 4654.71 171.08 o 25 1 0 899.36 649.94 113.97 o 27 1 0 62.42 -36.84 107.82 o 29 1 0 425.17 613.19 150.62 o 0 2 0 3166.65 2404.27 58.65 o 2 2 0 6789.09 7215.87 82.24 o 4 2 0 63386.60 64874.64 500.87 o 6 2 0 9555.66 9678.22 120.02 o 8 2 0 87.83 98.46 26.28 o 10 2 0 168.05 122.31 35.61 o 12 2 0 5465.17 5649.36 103.33 o 14 2 0 16674.84 16794.06 196.22 o 16 2 0 8815.21 8950.68 148.71 o 18 2 0 2669.69 2373.37 102.63 o 20 2 0 12477.88 12177.11 227.07 o 22 2 0 13.22 10.71 64.72 o 24 2 0 1557.02 1401.43 118.37 o 26 2 0 33.91 102.97 93.61 o 28 2 0 10.22 192.20 126.65 o 30 2 0 131.77 134.53 138.20 o 1 3 0 113711.05 114640.03 871.13 o 3 3 0 144989.72 151704.61 988.18 o 5 3 0 13814.46 16312.22 183.03 o 7 3 0 101.46 106.34 28.55 o 9 3 0 1022.72 940.18 50.71 o 11 3 0 7626.20 7576.44 133.54 o 13 3 0 13349.80 13716.71 228.26 o 15 3 0 5956.50 6065.11 140.38 o 17 3 0 25594.73 25846.78 315.64 o 19 3 0 11675.62 11808.22 251.47 o 21 3 0 8651.58 9271.56 231.47 o 23 3 0 1776.64 2072.88 144.76 o 25 3 0 55.38 -32.08 76.61 o 27 3 0 40.28 -106.14 82.27 o 29 3 0 662.74 765.94 168.56 o 0 4 0 297410.81 301925.34 2459.08 o 2 4 0 83936.46 83531.48 533.61 o 4 4 0 73007.71 71705.23 478.56 o 6 4 0 14005.20 14120.93 166.00 o 8 4 0 350.57 240.26 36.28 o 10 4 0 4119.77 3838.53 137.42 o 12 4 0 38468.69 37425.52 361.64 o 14 4 0 24292.77 24095.49 284.60 o 16 4 0 27833.69 27107.39 320.78 o 18 4 0 42899.11 43153.84 519.50 o 20 4 0 52803.11 54032.59 623.18 o 22 4 0 7552.63 7428.19 221.47 o 24 4 0 3350.54 3762.08 173.82 o 26 4 0 2.79 -24.49 81.05 o 28 4 0 393.38 443.25 108.88 o 1 5 0 130068.13 129399.64 803.72 o 3 5 0 22786.74 20790.25 190.75 o 5 5 0 34883.45 34444.31 248.54 o 7 5 0 14303.92 13778.84 177.53 o 9 5 0 12.29 37.12 41.39 o 11 5 0 27463.89 28267.36 301.18 o 13 5 0 37070.74 36490.23 436.08 o 15 5 0 21991.43 22008.73 408.58 o 17 5 0 51971.21 50362.04 688.46 o 19 5 0 26639.52 27666.24 412.56 o 21 5 0 21222.70 21205.92 369.59 o 23 5 0 6774.87 6822.29 224.16 o 25 5 0 884.18 686.59 111.89 o 27 5 0 218.88 21.59 90.91 o 0 6 0 20665.29 19203.93 273.01 o 2 6 0 2340.65 1951.65 63.27 o 4 6 0 34171.36 34431.07 286.59 o 6 6 0 74.14 57.51 45.50 o 8 6 0 14357.01 13721.96 192.01 o 10 6 0 271.31 469.47 53.64 o 12 6 0 7784.13 7425.77 151.94 o 14 6 0 3999.41 3783.42 146.38 o 16 6 0 17910.10 18169.20 311.51 o 18 6 0 2471.28 2385.53 133.25 o 20 6 0 2548.39 2392.52 168.67 o 22 6 0 3312.93 3636.88 172.99 o 24 6 0 632.01 296.19 127.50 o 26 6 0 343.00 302.48 105.08 o 1 7 0 256.34 360.71 40.85 o 3 7 0 633.82 390.43 39.97 o 5 7 0 1221.13 970.86 50.64 o 7 7 0 5400.71 5336.50 125.81 o 9 7 0 298.64 184.02 51.63 o 11 7 0 1006.72 969.32 71.39 o 13 7 0 3956.36 3970.49 148.01 o 15 7 0 26.58 -55.16 82.68 o 17 7 0 2836.63 2977.88 146.62 o 19 7 0 1333.92 1131.42 113.85 o 21 7 0 1722.37 1591.25 131.77 o 23 7 0 417.23 459.53 109.32 o 25 7 0 8.40 -153.51 102.34 o 0 8 0 69454.55 70473.08 741.83 o 2 8 0 40951.71 40932.35 353.14 o 4 8 0 25947.82 26730.18 265.65 o 6 8 0 25111.14 25116.21 315.77 o 8 8 0 250.80 157.64 48.79 o 10 8 0 924.42 810.81 82.64 o 12 8 0 3780.62 3774.43 147.57 o 14 8 0 29057.29 28630.23 411.95 o 16 8 0 20594.91 20108.41 348.83 o 18 8 0 35390.40 35448.04 502.24 o 20 8 0 22846.44 23060.01 408.90 o 22 8 0 15555.21 14501.44 409.81 o 24 8 0 4426.85 4455.33 339.41 o 1 9 0 74631.14 74713.57 630.26 o 3 9 0 57214.94 57852.40 520.17 o 5 9 0 38227.60 39016.38 402.44 o 7 9 0 12601.46 12154.64 206.47 o 9 9 0 31.43 67.10 58.91 o 11 9 0 1561.54 1339.56 102.80 o 13 9 0 29048.51 28497.29 416.20 o 15 9 0 16029.30 15866.64 314.02 o 17 9 0 23888.88 24118.86 406.03 o 19 9 0 11112.71 11915.52 356.68 o 21 9 0 7629.48 7770.14 306.56 o 23 9 0 5844.72 5425.87 270.44 o 0 10 0 25805.84 25468.01 423.25 o 2 10 0 26669.59 26277.95 382.09 o 4 10 0 23538.92 23176.38 302.21 o 6 10 0 13231.77 12845.06 226.35 o 8 10 0 2625.96 2814.38 132.78 o 10 10 0 782.96 1047.53 101.37 o 12 10 0 26455.22 25550.20 397.98 o 14 10 0 22954.81 21951.15 376.60 o 16 10 0 27432.99 27550.15 536.25 o 18 10 0 17057.40 16095.88 418.44 o 20 10 0 8599.73 8638.79 322.73 o 22 10 0 4186.03 4414.86 257.09 o 1 11 0 97.43 77.69 58.82 o 3 11 0 16.42 -9.39 66.28 o 5 11 0 4.37 3.98 57.19 o 7 11 0 370.17 466.41 99.10 o 9 11 0 70.40 109.46 76.38 o 11 11 0 254.61 325.96 90.79 o 13 11 0 182.87 111.16 102.86 o 15 11 0 636.45 708.74 141.02 o 17 11 0 1597.24 1451.92 166.90 o 19 11 0 997.15 801.52 150.41 o 0 12 0 7613.16 8167.33 845.72 o 2 12 0 6409.30 6528.46 363.51 o 4 12 0 4963.05 4921.01 177.02 o 6 12 0 554.17 691.63 96.07 o 8 12 0 50.43 147.35 99.29 o 10 12 0 64.30 -51.50 91.08 o 12 12 0 2056.49 2015.86 173.27 o 14 12 0 3689.60 3707.19 221.28 o 16 12 0 2619.02 2720.15 318.03 o 18 12 0 2611.06 2588.69 212.48 o 1 13 0 17655.76 18382.82 337.63 o 3 13 0 15435.48 15632.01 357.65 o 5 13 0 12032.28 12633.41 416.52 o 7 13 0 7124.20 6982.95 269.74 o 9 13 0 5.75 -116.77 104.99 o 11 13 0 1709.75 1721.30 169.35 o 13 13 0 8182.34 7663.95 307.80 o 0 14 0 13101.42 13663.49 654.10 o 2 14 0 15067.61 15469.30 467.59 o 4 14 0 9490.00 9610.61 382.72 o 6 14 0 6242.99 5989.51 309.07 o 8 14 0 804.44 786.32 137.64 o 10 14 0 2192.11 2081.46 191.54 o -29 1 1 8458.04 8809.33 670.01 o -27 1 1 8832.85 9490.46 388.11 o -25 1 1 5978.90 5805.33 234.46 o -23 1 1 6034.58 5851.54 165.30 o -21 1 1 1298.43 1286.08 91.41 o -19 1 1 272.66 147.72 52.63 o -17 1 1 4383.16 4587.68 114.65 o -15 1 1 7855.51 6987.93 128.48 o -13 1 1 76781.96 78785.82 557.59 o -11 1 1 64281.90 63833.71 455.70 o -9 1 1 30232.85 28562.46 236.93 o -7 1 1 61583.52 61917.30 410.22 o -5 1 1 15051.78 14970.74 148.24 o -3 1 1 26.08 77.81 14.47 o 3 1 1 178929.20 189705.70 1339.04 o 5 1 1 224059.42 231244.59 1629.89 o 7 1 1 78692.27 79557.86 512.52 o 9 1 1 14310.77 13096.74 145.02 o 11 1 1 54342.58 53488.52 400.08 o 13 1 1 1156.02 1067.13 55.38 o 15 1 1 29.69 -34.08 34.60 o 17 1 1 61.00 4.34 43.32 o 19 1 1 11859.71 11552.22 186.24 o 21 1 1 26369.39 26410.22 338.01 o 23 1 1 8732.05 8766.88 226.65 o 25 1 1 14830.44 13959.23 426.67 o 27 1 1 4347.35 4287.27 257.85 o 29 1 1 4627.68 5019.87 479.37 o -30 2 1 12313.03 13042.00 655.40 o -28 2 1 17051.98 17265.74 406.70 o -26 2 1 10579.20 10869.02 309.44 o -24 2 1 21763.63 21629.19 367.38 o -22 2 1 3688.93 4020.19 230.76 o -20 2 1 1241.56 1107.83 83.98 o -18 2 1 14875.66 14662.40 229.98 o -16 2 1 23942.47 22620.04 245.89 o -14 2 1 56768.25 55920.06 500.56 o -12 2 1 124873.00 124911.60 807.29 o -10 2 1 141303.73 137651.61 1065.99 o -8 2 1 41946.41 41561.20 377.43 o -6 2 1 1006.95 958.82 40.88 o -4 2 1 91690.41 98585.41 659.52 o -2 2 1 691.03 782.52 30.83 o 0 2 1 165.37 36.85 14.97 o 2 2 1 70171.45 71516.45 543.13 o 4 2 1 62522.18 63992.53 509.30 o 6 2 1 265403.94 269623.91 1712.39 o 8 2 1 228270.52 225062.70 1389.03 o 10 2 1 149203.42 149104.23 925.85 o 12 2 1 10389.24 10154.55 149.75 o 14 2 1 3468.03 3396.33 91.55 o 16 2 1 750.90 946.07 60.49 o 18 2 1 15817.62 15260.63 236.42 o 20 2 1 15021.44 14396.75 279.43 o 22 2 1 27425.28 27549.48 411.44 o 24 2 1 22978.84 22609.30 381.60 o 26 2 1 15339.98 15018.06 451.43 o 28 2 1 15137.29 15659.02 485.01 o -29 3 1 11544.40 12704.28 363.27 o -27 3 1 10971.88 11062.49 284.04 o -25 3 1 3580.09 3631.30 167.95 o -23 3 1 20361.40 19037.98 342.18 o -21 3 1 152.61 165.63 84.66 o -19 3 1 3246.82 3086.96 139.03 o -17 3 1 40639.06 41742.56 425.73 o -15 3 1 60106.92 59985.98 527.10 o -13 3 1 96088.49 97414.20 661.50 o -11 3 1 86149.34 84880.62 646.04 o -9 3 1 75129.57 72714.09 551.77 o -7 3 1 71722.58 74497.54 546.33 o -5 3 1 71388.15 72363.79 518.96 o -3 3 1 143611.52 149469.53 1237.36 o -1 3 1 333.18 408.87 25.23 o 1 3 1 218044.36 226277.55 1307.72 o 3 3 1 21968.71 22467.65 214.82 o 5 3 1 66271.89 64206.91 610.07 o 7 3 1 124755.25 123222.82 844.26 o 9 3 1 116931.53 116166.95 737.76 o 11 3 1 78886.74 79464.75 569.90 o 13 3 1 14336.22 14627.41 174.98 o 15 3 1 42.91 22.36 42.46 o 17 3 1 4237.92 4080.53 172.40 o 19 3 1 27082.16 26447.11 388.86 o 21 3 1 24293.83 24396.71 386.24 o 23 3 1 15397.19 15140.30 309.80 o 25 3 1 14617.59 14509.04 315.12 o 27 3 1 8146.11 8342.80 508.34 o 29 3 1 6356.57 6196.26 572.26 o -28 4 1 2404.97 2457.07 162.09 o -26 4 1 346.77 276.86 163.60 o -24 4 1 2763.36 2920.34 222.56 o -22 4 1 666.55 527.87 93.81 o -20 4 1 1449.34 1476.95 115.52 o -18 4 1 4325.40 4390.01 139.32 o -16 4 1 29.38 59.48 53.36 o -14 4 1 237.96 209.17 47.87 o -12 4 1 761.84 632.25 55.75 o -10 4 1 790.31 813.83 80.88 o -8 4 1 35394.36 34923.24 324.19 o -6 4 1 42712.74 43005.75 357.10 o -4 4 1 19711.14 21287.53 182.97 o -2 4 1 223.37 337.59 29.08 o 0 4 1 5390.69 5334.52 80.45 o 2 4 1 123041.02 125941.16 899.84 o 4 4 1 832.57 662.96 47.59 o 6 4 1 11147.58 10448.73 138.67 o 8 4 1 7586.89 7227.13 125.93 o 10 4 1 25850.37 26206.48 271.25 o 12 4 1 23434.99 23817.73 268.85 o 14 4 1 21.47 36.93 43.90 o 16 4 1 442.06 282.27 70.16 o 18 4 1 1217.96 1218.48 106.35 o 20 4 1 11027.40 11222.88 258.16 o 22 4 1 2024.98 2018.76 135.38 o 24 4 1 1436.44 1689.00 149.73 o 26 4 1 1490.07 1584.75 164.87 o 28 4 1 816.92 973.84 128.59 o -27 5 1 920.88 808.26 121.68 o -25 5 1 94.43 205.42 129.94 o -23 5 1 100.94 85.41 85.39 o -21 5 1 79.31 46.44 77.99 o -19 5 1 379.19 414.20 86.40 o -17 5 1 1062.48 1006.01 96.42 o -15 5 1 5000.80 4994.02 189.90 o -13 5 1 2382.22 2155.75 88.78 o -11 5 1 8155.37 7563.62 184.17 o -9 5 1 3343.77 3355.55 110.30 o -7 5 1 19195.73 19837.21 221.96 o -5 5 1 10465.16 10875.45 127.79 o -3 5 1 1340.84 1149.55 55.24 o -1 5 1 3131.75 3394.87 80.08 o 1 5 1 43029.90 44412.00 329.24 o 3 5 1 31361.06 33153.84 243.63 o 5 5 1 89803.95 93760.81 669.92 o 7 5 1 56441.04 58475.63 473.71 o 9 5 1 10977.79 10753.24 161.40 o 11 5 1 383.06 390.52 89.16 o 13 5 1 3495.58 3350.61 106.73 o 15 5 1 5649.23 5227.31 179.07 o 17 5 1 755.49 845.65 93.49 o 19 5 1 1452.23 1490.60 115.58 o 21 5 1 443.29 227.28 83.57 o 23 5 1 3375.16 3065.46 162.06 o 25 5 1 1458.11 1061.10 139.43 o 27 5 1 1359.98 1288.21 137.71 o -26 6 1 4471.90 4810.23 250.86 o -24 6 1 2972.07 2985.09 167.57 o -22 6 1 161.48 177.17 82.99 o -20 6 1 224.76 221.92 80.51 o -18 6 1 3553.88 3538.33 165.04 o -16 6 1 11197.38 10706.35 274.33 o -14 6 1 15759.83 16254.63 240.15 o -12 6 1 33910.09 33301.45 367.24 o -10 6 1 77636.98 76260.30 619.04 o -8 6 1 36698.82 35772.40 453.56 o -6 6 1 92105.53 94011.93 576.63 o -4 6 1 41140.08 44568.77 378.46 o -2 6 1 10605.01 12478.01 149.18 o 0 6 1 111.35 211.15 32.16 o 2 6 1 45774.97 44251.29 343.25 o 4 6 1 102785.03 103918.82 656.59 o 6 6 1 74354.97 73768.64 658.01 o 8 6 1 122471.42 124882.19 906.06 o 10 6 1 58011.05 59224.10 510.10 o 12 6 1 7851.86 7813.20 186.53 o 14 6 1 1294.35 1146.43 93.07 o 16 6 1 4144.32 4367.28 161.47 o 18 6 1 8575.13 8010.51 220.59 o 20 6 1 10108.80 10195.96 257.47 o 22 6 1 8751.08 9041.90 256.58 o 24 6 1 12992.89 13316.45 467.74 o 26 6 1 4298.86 4690.02 210.27 o -25 7 1 7031.31 6559.74 290.26 o -23 7 1 4239.04 4212.43 229.71 o -21 7 1 10.65 -100.33 66.88 o -19 7 1 6193.31 6223.21 268.61 o -17 7 1 17824.12 17619.73 327.20 o -15 7 1 19170.29 19144.94 321.44 o -13 7 1 22793.03 23353.95 298.08 o -11 7 1 83646.60 84852.42 942.76 o -9 7 1 74492.10 71294.92 596.13 o -7 7 1 44556.16 45129.44 417.97 o -5 7 1 11730.63 11402.58 150.42 o -3 7 1 8355.00 8379.63 149.70 o -1 7 1 25116.90 26469.62 251.26 o 1 7 1 52077.13 52639.37 406.71 o 3 7 1 72686.97 73897.05 488.90 o 5 7 1 73934.63 73764.66 487.86 o 7 7 1 78402.31 78692.66 632.87 o 9 7 1 81487.53 80041.25 652.12 o 11 7 1 35712.20 35423.27 434.23 o 13 7 1 2081.97 2204.82 116.65 o 15 7 1 324.78 366.57 81.29 o 17 7 1 2036.06 2005.73 126.54 o 19 7 1 12383.32 12126.01 281.44 o 21 7 1 26554.79 26497.03 622.72 o 23 7 1 19208.69 20185.71 427.86 o 25 7 1 12455.97 12291.41 333.30 o -24 8 1 5174.59 5504.95 284.92 o -22 8 1 3301.92 3336.23 214.10 o -20 8 1 738.31 714.73 136.56 o -18 8 1 1569.15 1974.80 182.45 o -16 8 1 2352.37 2365.97 180.10 o -14 8 1 4623.99 4528.33 164.87 o -12 8 1 18122.53 17617.51 299.12 o -10 8 1 16102.44 15826.85 235.97 o -8 8 1 8626.30 7964.23 172.59 o -6 8 1 4697.31 4358.62 120.21 o -4 8 1 883.61 878.48 55.54 o -2 8 1 0.43 -46.93 31.29 o 0 8 1 15755.70 15889.38 195.73 o 2 8 1 31927.43 32258.31 301.04 o 4 8 1 13675.46 13846.86 164.78 o 6 8 1 17808.46 17201.53 235.45 o 8 8 1 16601.83 16061.83 230.71 o 10 8 1 22005.18 21521.53 328.06 o 12 8 1 9305.38 9134.57 218.74 o 14 8 1 9101.97 9202.51 243.47 o 16 8 1 472.40 484.50 144.20 o 18 8 1 3518.82 3338.35 163.76 o 20 8 1 14093.24 13665.36 315.73 o 22 8 1 13262.24 14339.71 333.95 o 24 8 1 6910.47 6937.45 302.45 o -23 9 1 0.27 78.79 119.26 o -21 9 1 445.91 333.74 124.25 o -19 9 1 17.37 -73.28 112.41 o -17 9 1 1453.45 1318.03 151.68 o -15 9 1 45.67 42.18 74.49 o -13 9 1 515.97 537.27 88.32 o -11 9 1 33.09 24.80 57.98 o -9 9 1 25.75 36.95 49.37 o -7 9 1 417.61 543.18 91.70 o -5 9 1 358.13 372.59 58.88 o -3 9 1 2666.69 2716.08 103.28 o -1 9 1 614.96 706.72 80.42 o 1 9 1 0.03 -70.54 47.03 o 3 9 1 492.89 444.70 49.87 o 5 9 1 2025.37 1816.16 93.53 o 7 9 1 712.78 663.83 67.00 o 9 9 1 31.18 -13.47 55.96 o 11 9 1 6650.20 6617.75 192.66 o 13 9 1 11.91 -9.04 130.98 o 15 9 1 1633.65 1559.05 120.75 o 17 9 1 501.55 529.06 99.26 o 19 9 1 3.97 77.77 84.32 o 21 9 1 383.73 108.52 150.79 o 23 9 1 145.52 154.78 123.78 o -22 10 1 754.63 876.58 242.90 o -20 10 1 40.13 64.10 111.02 o -18 10 1 410.84 287.86 118.47 o -16 10 1 1136.76 1397.09 151.91 o -14 10 1 2403.07 2359.60 170.32 o -12 10 1 13821.44 13761.45 283.77 o -10 10 1 25546.55 24918.87 380.46 o -8 10 1 14628.52 14740.85 244.02 o -6 10 1 10496.39 10693.61 234.58 o -4 10 1 27.98 40.12 51.91 o -2 10 1 148.35 178.28 62.91 o 0 10 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