# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mono in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 801.51 _exptl_crystal_F_000 3872.00 _reflns_d_resolution_high 0.8056 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' _cell_length_a 14.5359 _cell_length_b 14.7543 _cell_length_c 39.7711 _cell_angle_alpha 90.000 _cell_angle_beta 97.616 _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 0 0 -48 3753.41 4359.81 323.76 o 2 0 -48 2563.19 2696.66 241.00 o 1 1 -48 5026.48 5461.46 622.36 o 3 1 -48 4099.15 4700.12 322.43 o 0 2 -48 1358.93 1595.68 143.89 o 2 2 -48 794.70 1139.84 224.11 o 1 3 -48 8158.24 9250.14 348.95 o 3 3 -48 513.02 1034.17 163.53 o -1 1 -47 7020.39 7748.70 319.43 o 1 1 -47 1896.56 2386.36 163.29 o 3 1 -47 1037.74 1299.01 170.16 o 7 1 -47 2251.22 2960.83 294.63 o -2 2 -47 7776.51 8851.03 349.11 o 0 2 -47 708.20 1269.47 156.91 o 2 2 -47 2705.23 2597.73 168.04 o -1 3 -47 932.08 1360.01 136.23 o 1 3 -47 746.22 1121.43 121.49 o 3 3 -47 2038.04 2513.93 231.07 o 0 4 -47 670.27 1052.65 119.38 o 2 4 -47 1124.68 1470.63 127.96 o -2 0 -46 960.29 1420.83 199.29 o 0 0 -46 6172.78 6056.07 380.04 o 2 0 -46 1223.52 1128.19 165.52 o 8 0 -46 1831.65 2139.19 262.18 o -3 1 -46 3057.56 3509.98 208.79 o -1 1 -46 5436.30 5614.89 260.03 o 1 1 -46 8310.75 9057.00 333.56 o 3 1 -46 5027.83 5539.78 240.22 o 7 1 -46 221.90 453.07 112.74 o -2 2 -46 1057.99 1230.95 132.25 o 0 2 -46 2706.06 2737.43 177.43 o 2 2 -46 740.20 777.07 97.85 o 6 2 -46 1427.70 1485.05 200.61 o -1 3 -46 1471.10 1679.94 196.31 o 1 3 -46 2186.37 2489.12 164.66 o 3 3 -46 262.01 799.13 143.01 o 7 3 -46 444.23 636.26 182.07 o -2 4 -46 991.29 1144.89 128.01 o 0 4 -46 1714.91 1825.53 145.27 o 2 4 -46 65.64 198.29 72.77 o 4 4 -46 1360.04 2025.31 208.56 o 6 4 -46 1495.63 1683.01 219.81 o -1 5 -46 135.65 404.88 92.42 o 1 5 -46 624.31 1051.69 132.75 o 3 5 -46 483.45 727.63 138.38 o 5 5 -46 265.09 154.93 135.06 o 2 6 -46 982.88 1391.70 186.71 o -3 1 -45 177.98 263.97 88.39 o -1 1 -45 6047.04 6893.78 314.16 o 1 1 -45 3150.78 3399.81 309.85 o 3 1 -45 534.11 878.04 99.85 o 7 1 -45 1607.56 1749.55 155.19 o 9 1 -45 487.85 1040.14 271.78 o -4 2 -45 419.76 822.39 109.77 o -2 2 -45 367.43 680.71 108.32 o 0 2 -45 1650.42 1703.85 140.47 o 2 2 -45 1657.85 1341.09 208.22 o 6 2 -45 3925.08 4894.78 362.82 o 8 2 -45 1328.80 1333.66 143.73 o -3 3 -45 826.03 1279.62 130.61 o -1 3 -45 145.54 438.20 92.82 o 1 3 -45 901.99 965.01 108.59 o 3 3 -45 4720.29 5638.30 348.92 o 5 3 -45 1409.63 1645.94 211.20 o 7 3 -45 992.03 867.99 203.26 o -2 4 -45 2820.84 3354.14 197.79 o 0 4 -45 23.17 144.84 68.56 o 2 4 -45 128.82 109.32 60.87 o 4 4 -45 2461.21 2652.30 233.72 o 6 4 -45 319.09 336.34 152.28 o -1 5 -45 1439.74 1389.55 131.76 o 1 5 -45 8633.31 8486.98 323.99 o 3 5 -45 1265.40 1386.40 178.10 o 5 5 -45 311.95 280.06 134.40 o 7 5 -45 1071.95 1301.65 204.58 o 0 6 -45 730.36 1072.12 159.23 o 2 6 -45 513.85 936.18 158.24 o 4 6 -45 1340.06 1795.00 149.13 o 3 7 -45 665.09 708.43 140.36 o -4 0 -44 1364.65 1309.60 188.03 o -2 0 -44 4254.74 3950.65 300.59 o 0 0 -44 3071.71 2981.36 251.59 o 2 0 -44 4409.89 4763.68 307.21 o 6 0 -44 727.58 599.85 163.53 o 8 0 -44 2417.76 2297.43 250.93 o -5 1 -44 2453.94 2681.24 185.39 o -3 1 -44 213.74 439.24 97.84 o -1 1 -44 5030.29 5214.60 366.79 o 1 1 -44 3744.66 3873.26 199.86 o 3 1 -44 2622.05 2904.73 167.82 o 5 1 -44 889.77 1003.06 174.13 o 7 1 -44 308.11 434.38 109.19 o 9 1 -44 1233.12 1243.45 146.05 o -4 2 -44 808.47 988.65 120.55 o -2 2 -44 4759.51 4284.66 307.87 o 0 2 -44 747.65 1021.55 137.38 o 2 2 -44 368.99 354.96 79.12 o 4 2 -44 3856.04 4537.91 305.88 o 6 2 -44 491.83 703.79 156.25 o 8 2 -44 2426.99 3060.88 210.89 o -3 3 -44 2392.85 2501.66 202.27 o -1 3 -44 957.74 1246.60 122.21 o 1 3 -44 1159.93 1053.19 115.86 o 3 3 -44 1409.87 2127.27 203.26 o 5 3 -44 916.56 1099.72 184.06 o 7 3 -44 7.08 38.06 70.31 o 9 3 -44 131.59 267.85 97.66 o -4 4 -44 1539.39 1840.28 152.87 o -2 4 -44 469.67 426.22 94.55 o 0 4 -44 1050.82 1189.82 119.83 o 2 4 -44 2184.24 2407.58 155.49 o 4 4 -44 373.50 617.68 96.30 o 6 4 -44 799.28 958.03 183.40 o 8 4 -44 725.46 975.85 132.67 o -3 5 -44 260.91 200.19 77.18 o -1 5 -44 450.88 1072.89 385.33 o 1 5 -44 1273.36 1771.49 139.75 o 3 5 -44 33.98 136.39 86.73 o 5 5 -44 729.89 956.05 169.49 o 7 5 -44 14.52 331.70 145.66 o -2 6 -44 640.83 779.90 114.90 o 0 6 -44 2131.10 2175.97 159.14 o 2 6 -44 979.80 1463.06 127.64 o 4 6 -44 1715.13 1895.39 149.31 o 6 6 -44 528.53 493.91 165.52 o -1 7 -44 956.61 1063.56 119.14 o 1 7 -44 36.06 251.31 77.45 o 3 7 -44 237.75 375.56 93.42 o 5 7 -44 3105.27 2728.71 183.85 o -5 1 -43 4060.61 4474.78 235.17 o -3 1 -43 2614.88 3036.49 186.31 o -1 1 -43 13.14 188.85 71.83 o 1 1 -43 889.77 1102.73 113.19 o 3 1 -43 559.17 680.18 94.35 o 5 1 -43 2149.12 2068.35 223.12 o 7 1 -43 2516.25 2715.43 188.89 o 9 1 -43 433.82 528.84 118.52 o -6 2 -43 689.37 722.74 123.03 o -4 2 -43 2415.84 2501.14 172.25 o -2 2 -43 272.87 368.95 129.11 o 0 2 -43 2939.87 2791.07 191.01 o 2 2 -43 1636.05 1710.73 132.09 o 4 2 -43 2903.19 3192.56 242.32 o 6 2 -43 858.26 1000.12 122.86 o 8 2 -43 1459.87 1685.56 155.66 o 10 2 -43 765.25 922.78 138.07 o -5 3 -43 352.05 435.47 96.46 o -3 3 -43 6949.93 7509.86 309.29 o -1 3 -43 1789.94 2456.94 247.95 o 1 3 -43 3208.59 3051.55 176.16 o 3 3 -43 4571.84 4722.37 213.44 o 5 3 -43 131.05 291.32 124.47 o 7 3 -43 277.79 388.47 102.75 o 9 3 -43 169.45 215.56 94.44 o -4 4 -43 1151.66 1064.95 122.42 o -2 4 -43 3322.02 3211.01 192.63 o 0 4 -43 512.23 652.36 100.80 o 2 4 -43 1885.47 2276.34 149.70 o 4 4 -43 470.82 654.62 157.24 o 6 4 -43 2339.83 2522.53 258.87 o 8 4 -43 31.58 86.08 126.13 o -3 5 -43 371.48 418.60 93.25 o -1 5 -43 4115.73 3953.07 357.86 o 1 5 -43 7587.62 7024.71 407.84 o 3 5 -43 269.95 352.23 115.20 o 5 5 -43 2525.46 2405.35 246.29 o 7 5 -43 1959.19 1764.28 155.76 o 9 5 -43 3735.86 3971.17 341.63 o -2 6 -43 2000.81 2250.41 248.61 o 0 6 -43 1768.67 1658.33 136.55 o 2 6 -43 4801.78 5060.77 233.57 o 4 6 -43 899.77 905.91 110.67 o 6 6 -43 187.07 240.34 141.02 o 8 6 -43 1512.50 1704.73 162.60 o -1 7 -43 3713.32 3956.12 213.51 o 1 7 -43 3628.78 3451.67 243.98 o 3 7 -43 481.06 645.55 106.26 o 5 7 -43 752.68 991.09 155.92 o 7 7 -43 261.87 488.62 174.13 o 0 8 -43 1361.73 1898.69 195.31 o 2 8 -43 453.43 502.52 146.98 o 4 8 -43 474.02 448.35 103.49 o -6 0 -42 1098.13 1224.85 181.41 o -4 0 -42 721.81 727.63 141.02 o -2 0 -42 60.36 172.14 98.65 o 0 0 -42 1791.02 1702.21 186.71 o 2 0 -42 22696.37 22415.47 863.36 o 4 0 -42 3403.45 3746.73 251.59 o 6 0 -42 648.67 677.31 146.32 o 8 0 -42 9181.22 9392.30 538.27 o 10 0 -42 6070.11 6107.71 436.31 o -5 1 -42 6186.58 6000.10 271.72 o -3 1 -42 1811.86 2182.51 154.49 o -1 1 -42 183.71 572.96 94.31 o 1 1 -42 2472.90 2835.62 166.90 o 3 1 -42 707.07 934.83 96.61 o 5 1 -42 1706.97 1925.35 153.97 o 7 1 -42 787.12 931.03 124.65 o 9 1 -42 1526.62 1856.03 165.03 o 11 1 -42 499.09 655.60 132.74 o -6 2 -42 257.68 341.97 96.41 o -4 2 -42 203.65 182.35 73.18 o -2 2 -42 1220.34 1104.63 112.07 o 0 2 -42 2899.74 2912.99 175.29 o 2 2 -42 677.95 779.37 95.17 o 4 2 -42 1241.35 1314.37 117.90 o 6 2 -42 2818.64 2750.04 182.74 o 8 2 -42 5865.14 6175.24 297.84 o 10 2 -42 2414.30 2253.35 188.38 o -5 3 -42 1241.18 1348.62 135.24 o -3 3 -42 5468.52 5404.23 252.31 o -1 3 -42 3348.10 3276.66 187.37 o 1 3 -42 2273.60 2106.76 170.49 o 3 3 -42 190.99 316.45 73.86 o 5 3 -42 2171.29 2119.99 231.07 o 7 3 -42 972.61 1121.45 130.15 o 9 3 -42 666.23 895.58 152.28 o -6 4 -42 388.95 392.05 102.11 o -4 4 -42 615.30 712.99 104.25 o -2 4 -42 1605.01 1688.70 158.90 o 0 4 -42 1615.53 1534.18 125.91 o 2 4 -42 336.86 879.91 144.33 o 4 4 -42 3173.47 3629.46 194.53 o 6 4 -42 1526.67 1560.03 145.92 o 8 4 -42 229.09 250.19 94.02 o 10 4 -42 684.90 814.11 134.05 o -5 5 -42 224.21 200.91 84.85 o -3 5 -42 305.68 294.34 99.97 o -1 5 -42 1020.41 1107.24 114.81 o 1 5 -42 358.46 691.94 94.17 o 3 5 -42 550.75 600.78 96.21 o 5 5 -42 1129.59 869.15 109.11 o 7 5 -42 2091.91 2291.16 176.24 o 9 5 -42 170.88 362.09 105.29 o -4 6 -42 74.12 202.59 79.39 o -2 6 -42 2733.97 2729.04 179.25 o 0 6 -42 1790.73 1905.31 147.44 o 2 6 -42 1368.82 1364.13 151.29 o 4 6 -42 3102.31 3207.54 191.26 o 6 6 -42 211.93 340.97 147.64 o 8 6 -42 687.13 714.32 118.42 o -3 7 -42 1288.25 1137.69 126.06 o -1 7 -42 1229.72 1335.64 126.37 o 1 7 -42 1033.36 1170.30 119.58 o 3 7 -42 1675.53 1811.91 150.85 o 5 7 -42 2230.34 2264.50 162.94 o 7 7 -42 326.91 46.35 129.11 o -2 8 -42 1673.90 1823.70 171.81 o 0 8 -42 993.16 1398.03 131.31 o 2 8 -42 789.83 774.85 109.03 o 4 8 -42 636.73 894.74 228.42 o 6 8 -42 812.29 751.46 166.18 o 1 9 -42 748.85 888.20 107.60 o 3 9 -42 1311.25 1565.32 148.11 o -7 1 -41 513.95 504.78 106.49 o -5 1 -41 1526.67 1815.43 146.52 o -3 1 -41 7750.88 8114.23 319.05 o -1 1 -41 5007.84 5243.09 237.58 o 1 1 -41 4249.13 4285.23 206.42 o 3 1 -41 2785.29 3165.98 167.88 o 5 1 -41 1865.33 1777.89 216.83 o 7 1 -41 5484.86 5728.66 281.05 o 9 1 -41 952.15 978.29 147.31 o 11 1 -41 386.95 542.85 124.98 o -6 2 -41 913.51 689.57 116.32 o -4 2 -41 352.60 378.70 87.09 o -2 2 -41 246.28 371.25 89.97 o 0 2 -41 9999.36 9490.07 339.42 o 2 2 -41 4185.21 4212.16 494.91 o 4 2 -41 4792.25 4561.50 214.18 o 6 2 -41 574.00 597.33 114.69 o 8 2 -41 1193.51 1437.64 143.54 o 10 2 -41 3439.92 3503.31 229.17 o -7 3 -41 513.92 766.06 123.54 o -5 3 -41 1182.33 1326.19 127.70 o -3 3 -41 2917.66 2785.30 200.61 o -1 3 -41 1624.77 1680.82 136.93 o 1 3 -41 1452.80 1957.46 241.33 o 3 3 -41 1832.56 1989.54 140.29 o 5 3 -41 121.59 382.02 135.06 o 7 3 -41 3057.96 3620.53 212.89 o 9 3 -41 1285.07 1324.11 142.81 o 11 3 -41 1567.78 1736.76 169.60 o -6 4 -41 2651.78 2786.51 191.22 o -4 4 -41 308.10 304.24 88.47 o -2 4 -41 1332.00 1236.30 117.91 o 0 4 -41 308.99 290.39 74.75 o 2 4 -41 10576.64 10364.90 348.71 o 4 4 -41 2925.93 3410.17 247.29 o 6 4 -41 1648.13 1614.51 145.92 o 8 4 -41 880.72 988.20 130.76 o 10 4 -41 417.02 544.86 123.58 o -5 5 -41 354.96 261.38 86.13 o -3 5 -41 245.61 315.45 119.51 o -1 5 -41 370.00 506.36 85.17 o 1 5 -41 543.79 608.28 100.31 o 3 5 -41 159.28 423.80 118.51 o 5 5 -41 1295.17 1463.76 131.26 o 7 5 -41 1154.29 1445.36 140.94 o 9 5 -41 3483.98 3294.33 219.33 o -4 6 -41 3394.44 3007.53 188.19 o -2 6 -41 1576.83 1366.46 130.03 o 0 6 -41 1942.48 2018.88 149.05 o 2 6 -41 6699.08 7235.85 232.51 o 4 6 -41 2199.42 2539.01 168.63 o 6 6 -41 20.85 26.48 107.92 o 8 6 -41 474.83 835.13 121.96 o -3 7 -41 4.44 0.52 60.20 o -1 7 -41 475.35 606.56 98.73 o 1 7 -41 37.28 162.32 66.01 o 3 7 -41 400.21 559.92 116.86 o 5 7 -41 675.58 1002.01 116.51 o 7 7 -41 183.84 103.00 85.11 o -2 8 -41 4616.79 4669.25 235.95 o 0 8 -41 1379.64 1478.83 131.30 o 2 8 -41 591.34 1006.73 94.87 o 4 8 -41 110.38 163.79 78.05 o 6 8 -41 359.51 349.58 145.00 o -1 9 -41 436.06 486.21 100.65 o 1 9 -41 1950.25 1738.76 115.65 o 3 9 -41 858.66 957.47 119.50 o 5 9 -41 5459.85 5849.30 295.29 o -8 0 -40 343.91 591.90 166.84 o -6 0 -40 613.95 714.39 166.18 o -4 0 -40 183.18 299.92 119.17 o -2 0 -40 32.39 275.43 106.60 o 0 0 -40 1583.29 1346.01 168.17 o 2 0 -40 4896.01 4704.10 289.99 o 4 0 -40 8959.75 8917.26 316.04 o 6 0 -40 302.45 246.29 121.82 o 8 0 -40 6710.80 7263.71 457.50 o 10 0 -40 6259.55 6680.41 446.91 o 12 0 -40 2778.89 2355.03 278.74 o -7 1 -40 2112.11 2021.54 162.29 o -5 1 -40 3301.70 2982.07 181.62 o -3 1 -40 4254.63 4377.41 217.57 o -1 1 -40 534.36 859.14 97.60 o 1 1 -40 3422.62 3583.22 182.58 o 3 1 -40 194.26 377.77 75.11 o 5 1 -40 3399.68 3572.81 197.80 o 7 1 -40 1591.13 1770.53 151.21 o 9 1 -40 4013.05 4296.34 245.08 o 11 1 -40 1985.20 1923.08 176.27 o -8 2 -40 1744.93 2059.52 167.36 o -6 2 -40 682.79 662.50 141.69 o -4 2 -40 597.71 696.51 101.12 o -2 2 -40 1435.84 1578.36 130.71 o 0 2 -40 2862.89 3491.96 194.98 o 2 2 -40 1652.96 2010.38 135.77 o 4 2 -40 1172.58 1298.21 112.34 o 6 2 -40 2105.44 2220.80 163.84 o 8 2 -40 343.62 467.10 111.89 o 10 2 -40 1755.92 1911.31 171.56 o -7 3 -40 1801.69 1492.69 143.42 o -5 3 -40 739.05 853.95 107.63 o -3 3 -40 2071.63 2055.59 151.04 o -1 3 -40 4005.05 3739.72 193.24 o 1 3 -40 9494.70 8745.21 329.06 o 3 3 -40 2559.36 2518.80 123.43 o 5 3 -40 4915.05 5097.54 188.58 o 7 3 -40 3612.16 3891.08 221.59 o 9 3 -40 1542.50 1875.72 163.87 o 11 3 -40 219.42 230.13 98.75 o -6 4 -40 2538.57 2282.13 170.97 o -4 4 -40 442.34 466.35 92.42 o -2 4 -40 1276.93 1532.14 128.28 o 0 4 -40 2298.13 2480.10 343.62 o 2 4 -40 503.69 962.02 84.97 o 4 4 -40 11284.33 11879.59 392.01 o 6 4 -40 519.68 753.44 119.58 o 8 4 -40 1457.49 1421.76 142.95 o 10 4 -40 1237.61 1553.39 155.89 o -5 5 -40 660.80 580.18 144.00 o -3 5 -40 2675.36 2624.46 222.46 o -1 5 -40 6802.77 6827.20 279.37 o 1 5 -40 36.88 50.29 97.00 o 3 5 -40 2235.33 2231.93 119.96 o 5 5 -40 629.34 787.07 122.15 o 7 5 -40 741.88 865.28 119.04 o 9 5 -40 42.35 111.58 85.83 o -6 6 -40 681.17 553.36 109.30 o -4 6 -40 2137.46 2230.94 159.79 o -2 6 -40 1002.05 813.75 102.03 o 0 6 -40 2647.48 2494.17 200.28 o 2 6 -40 156.37 538.94 140.36 o 4 6 -40 3656.68 3868.62 208.64 o 6 6 -40 179.62 385.55 145.00 o 8 6 -40 199.24 214.06 90.32 o 10 6 -40 125.01 419.99 111.57 o -5 7 -40 127.60 88.67 69.73 o -3 7 -40 680.20 667.21 101.79 o -1 7 -40 2390.69 2014.55 148.77 o 1 7 -40 1125.61 1117.37 114.29 o 3 7 -40 889.84 1195.23 186.38 o 5 7 -40 1483.09 1763.44 200.94 o 7 7 -40 108.75 126.19 79.23 o 9 7 -40 2113.52 2429.43 189.00 o -4 8 -40 300.98 314.34 93.79 o -2 8 -40 2285.84 2284.75 164.04 o 0 8 -40 1209.44 1410.94 129.72 o 2 8 -40 5810.45 5931.99 213.86 o 4 8 -40 1642.10 1830.95 369.77 o 6 8 -40 137.55 210.88 78.13 o 8 8 -40 1170.49 1165.48 173.13 o -3 9 -40 3009.94 3563.90 211.31 o -1 9 -40 26.31 169.62 72.18 o 1 9 -40 1298.07 1339.25 104.86 o 3 9 -40 2518.20 2499.22 237.36 o 5 9 -40 376.44 776.88 176.45 o 7 9 -40 764.67 761.40 175.45 o 0 10 -40 486.68 558.18 96.50 o 2 10 -40 1438.78 1474.53 216.50 o 4 10 -40 437.96 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