# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 100313b in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 339.99 _exptl_crystal_F_000 930.00 _reflns_d_resolution_high 0.8403 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0562 _cell_length_b 12.1154 _cell_length_c 13.3198 _cell_angle_alpha 80.773 _cell_angle_beta 74.889 _cell_angle_gamma 66.153 _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 1 0 0 37462.64 35500.04 398.51 o 2 0 0 6494.90 6713.22 100.81 o 3 0 0 3228.62 3367.56 120.84 o 4 0 0 37.90 13.09 14.00 o 5 0 0 267.04 178.94 26.44 o 6 0 0 16119.13 16581.92 247.16 o 7 0 0 2942.00 2984.18 91.91 o 8 0 0 4620.21 4845.90 127.37 o 9 0 0 66.83 14.93 33.87 o 10 0 0 132.67 48.76 36.74 o 11 0 0 4.34 -58.71 56.54 o 12 0 0 91.23 104.50 81.93 o -11 1 0 766.42 817.58 117.31 o -10 1 0 2634.60 2521.14 175.26 o -9 1 0 1683.68 1636.45 139.50 o -8 1 0 6336.22 5974.49 165.00 o -7 1 0 3624.55 3660.72 145.04 o -6 1 0 2100.99 1975.99 71.94 o -5 1 0 2419.55 2270.09 69.51 o -4 1 0 19177.25 19151.68 291.37 o -3 1 0 1969.15 1839.86 68.20 o -2 1 0 36451.30 38945.63 436.85 o -1 1 0 2292.18 2673.11 45.67 o 0 1 0 4983.49 5504.07 100.38 o 1 1 0 4823.41 4890.36 120.40 o 2 1 0 1627.58 1687.55 36.21 o 3 1 0 411.60 353.99 22.74 o 4 1 0 7467.74 7662.98 124.33 o 5 1 0 1398.73 1287.20 52.63 o 6 1 0 9242.61 9306.65 163.64 o 7 1 0 1727.48 1683.77 69.22 o 8 1 0 2350.76 2207.97 84.17 o 9 1 0 130.08 152.88 48.07 o 10 1 0 1220.24 1257.52 109.17 o 11 1 0 1196.34 1296.58 120.78 o 12 1 0 3095.78 3495.93 202.06 o 13 1 0 698.48 904.07 134.78 o -11 2 0 867.83 763.32 124.04 o -10 2 0 2918.71 2947.85 120.80 o -9 2 0 959.08 944.71 71.66 o -8 2 0 0.25 -28.79 29.16 o -7 2 0 227.38 150.07 37.53 o -6 2 0 265.00 252.28 36.63 o -5 2 0 1128.11 1094.83 53.01 o -4 2 0 11600.10 12083.56 185.63 o -3 2 0 5697.22 5827.46 104.55 o -2 2 0 5176.48 5577.49 148.45 o -1 2 0 5810.48 6226.30 92.85 o 0 2 0 89.97 83.02 13.35 o 1 2 0 7861.28 8766.69 166.36 o 2 2 0 2558.21 2864.06 51.29 o 3 2 0 1066.59 1026.53 56.87 o 4 2 0 21479.23 21347.67 247.54 o 5 2 0 20438.76 20060.05 351.71 o 6 2 0 4267.93 4414.37 103.65 o 7 2 0 436.21 528.68 47.57 o 8 2 0 9250.41 9124.73 182.60 o 9 2 0 1574.24 1615.57 79.39 o 10 2 0 2683.45 2734.35 156.05 o 11 2 0 1941.65 1977.54 143.03 o 12 2 0 905.55 1261.21 141.40 o 13 2 0 199.86 221.60 91.59 o -11 3 0 89.73 14.65 85.30 o -10 3 0 757.47 637.76 111.23 o -9 3 0 1103.65 1010.96 125.99 o -8 3 0 71.65 19.39 37.12 o -7 3 0 2652.24 2731.50 96.96 o -6 3 0 14889.16 15251.07 327.08 o -5 3 0 3633.64 3585.03 97.30 o -4 3 0 6378.00 6434.49 126.93 o -3 3 0 12463.86 12792.89 188.93 o -2 3 0 2231.28 2483.63 61.27 o -1 3 0 898.64 973.37 34.15 o 0 3 0 43297.44 46864.04 477.30 o 1 3 0 27375.62 28400.88 468.58 o 2 3 0 17284.66 18455.58 231.66 o 3 3 0 1434.06 1356.14 30.84 o 4 3 0 1909.44 1856.31 59.54 o 5 3 0 246.61 277.26 24.81 o 6 3 0 3573.68 3550.49 88.21 o 7 3 0 440.61 408.37 70.10 o 8 3 0 8535.88 7940.45 164.84 o 9 3 0 2647.05 2713.62 146.61 o 10 3 0 688.53 699.73 97.88 o 11 3 0 467.66 466.31 93.00 o 12 3 0 48.65 3.04 68.91 o 13 3 0 595.33 558.11 115.36 o -10 4 0 1057.93 1058.28 147.04 o -9 4 0 1182.97 1026.37 129.68 o -8 4 0 3495.67 3426.81 183.83 o -7 4 0 2830.11 2958.70 114.92 o -6 4 0 4086.89 4413.78 122.17 o -5 4 0 2612.06 2915.01 92.15 o -4 4 0 949.52 862.77 48.84 o -3 4 0 2706.53 2880.86 78.37 o -2 4 0 7125.37 7193.40 127.02 o -1 4 0 1596.62 1703.78 50.94 o 0 4 0 2515.33 2665.66 55.12 o 1 4 0 4621.58 4847.10 125.34 o 2 4 0 6654.32 7065.01 169.94 o 3 4 0 2801.48 2876.23 69.55 o 4 4 0 4329.44 4197.28 130.98 o 5 4 0 1599.18 1539.70 39.68 o 6 4 0 11008.01 11537.33 146.94 o 7 4 0 4728.22 4813.85 89.57 o 8 4 0 6468.30 6311.59 139.25 o 9 4 0 3675.03 3811.51 176.89 o 10 4 0 126.05 130.11 67.28 o 11 4 0 20.96 -68.04 45.36 o 12 4 0 4156.74 4217.15 219.21 o 13 4 0 1897.25 2094.74 172.65 o -10 5 0 734.36 732.72 135.00 o -9 5 0 356.11 509.17 106.46 o -8 5 0 382.56 312.10 91.05 o -7 5 0 157.68 185.24 74.23 o -6 5 0 7.79 -25.07 43.62 o -5 5 0 17.42 14.68 45.69 o -4 5 0 1332.24 1418.79 63.02 o -3 5 0 2220.34 2448.40 76.16 o -2 5 0 17107.98 17665.58 252.37 o -1 5 0 21222.32 22430.97 472.82 o 0 5 0 1849.71 1889.36 50.12 o 1 5 0 149.20 70.65 25.28 o 2 5 0 3916.21 4015.19 126.42 o 3 5 0 236.38 306.64 30.97 o 4 5 0 13547.53 13839.17 208.98 o 5 5 0 20356.95 20060.02 384.16 o 6 5 0 14288.11 15000.80 178.29 o 7 5 0 2617.83 2578.94 62.33 o 8 5 0 1855.32 1700.85 74.34 o 9 5 0 224.50 233.64 64.68 o 10 5 0 1858.79 2070.32 143.14 o 11 5 0 1259.99 1240.04 120.89 o 12 5 0 1541.69 1770.27 147.69 o 13 5 0 794.17 684.32 120.56 o -9 6 0 919.69 1128.38 156.16 o -8 6 0 789.22 843.30 129.57 o -7 6 0 109.88 -1.30 60.77 o -6 6 0 3869.80 4042.54 202.17 o -5 6 0 3890.60 3894.30 186.76 o -4 6 0 3427.11 3412.42 101.87 o -3 6 0 3684.00 3828.29 103.25 o -2 6 0 679.26 718.08 45.77 o -1 6 0 4056.32 4284.21 100.75 o 0 6 0 4013.85 4316.19 89.85 o 1 6 0 7883.65 8190.02 200.65 o 2 6 0 16796.38 17729.36 356.38 o 3 6 0 11035.17 11810.75 275.10 o 4 6 0 3628.68 4003.91 99.89 o 5 6 0 3203.66 3218.07 90.80 o 6 6 0 476.93 582.21 49.74 o 7 6 0 4435.44 4516.43 140.04 o 8 6 0 242.03 211.70 40.14 o 9 6 0 908.70 932.62 64.80 o 10 6 0 1028.74 1205.43 126.86 o 11 6 0 330.55 405.75 95.50 o 12 6 0 555.50 490.18 105.70 o 13 6 0 694.37 727.73 126.32 o -8 7 0 1288.23 1250.79 161.91 o -7 7 0 159.63 71.84 78.24 o -6 7 0 888.15 813.13 120.67 o -5 7 0 5041.21 5027.67 225.94 o -4 7 0 642.65 659.25 95.93 o -3 7 0 560.56 579.49 84.54 o -2 7 0 993.04 943.09 55.54 o -1 7 0 147.37 115.65 28.63 o 0 7 0 26.22 1.70 20.02 o 2 7 0 4906.49 4994.14 161.80 o 3 7 0 16741.59 16960.72 364.41 o 4 7 0 287.94 317.93 45.58 o 5 7 0 363.21 336.55 40.80 o 6 7 0 4481.87 4382.65 115.28 o 7 7 0 3860.36 3813.27 111.44 o 8 7 0 5006.10 5022.82 134.32 o 9 7 0 5126.60 5122.68 139.93 o 10 7 0 2588.90 2386.00 159.52 o 11 7 0 1288.23 1359.31 130.55 o 12 7 0 412.73 203.69 87.25 o 13 7 0 925.38 1290.29 163.32 o -7 8 0 1238.17 1175.69 157.57 o -6 8 0 489.74 392.73 100.81 o -5 8 0 2193.48 2086.06 156.70 o -4 8 0 131.61 68.15 57.62 o -3 8 0 8.20 -7.38 44.17 o -2 8 0 3933.07 3793.06 177.21 o -1 8 0 10040.09 10463.35 195.49 o 0 8 0 5725.79 5791.71 132.38 o 1 8 0 5719.88 5958.44 130.47 o 2 8 0 151.16 147.69 45.14 o 3 8 0 7.38 -6.95 32.12 o 4 8 0 4480.90 4532.03 119.87 o 5 8 0 4638.01 4539.48 142.92 o 6 8 0 4944.17 4668.01 125.58 o 7 8 0 6631.18 6647.58 156.80 o 8 8 0 1608.11 1536.90 121.60 o 9 8 0 403.82 188.06 71.08 o 10 8 0 300.40 174.72 75.75 o 11 8 0 22.92 -28.97 60.23 o 12 8 0 312.69 277.48 94.09 o 13 8 0 937.16 995.99 149.97 o -6 9 0 186.28 239.50 95.50 o -5 9 0 991.23 1018.77 142.92 o -4 9 0 2792.90 2810.20 181.12 o -3 9 0 3034.94 3365.93 188.06 o -2 9 0 123.61 70.43 57.84 o -1 9 0 1077.75 1057.08 100.71 o 0 9 0 249.59 201.63 63.05 o 1 9 0 59.90 33.09 26.06 o 2 9 0 2880.39 2909.61 135.21 o 3 9 0 4068.10 4133.70 166.14 o 4 9 0 738.20 559.20 80.74 o 5 9 0 960.45 1040.41 68.31 o 6 9 0 246.24 205.58 42.28 o 7 9 0 2541.61 2520.81 98.85 o 8 9 0 507.38 498.86 216.06 o 9 9 0 75.23 63.27 61.75 o 10 9 0 1821.19 1772.76 148.13 o 11 9 0 2473.36 2724.04 191.75 o 12 9 0 378.40 260.99 104.50 o 13 9 0 1135.06 842.87 142.49 o -5 10 0 923.02 805.86 138.36 o -4 10 0 1025.35 1027.02 141.51 o -3 10 0 2071.37 2001.09 154.96 o -2 10 0 427.34 629.30 112.21 o -1 10 0 449.76 458.17 90.72 o 0 10 0 3.08 -33.53 43.73 o 1 10 0 69.58 -23.55 40.59 o 2 10 0 597.10 769.00 60.79 o 3 10 0 8397.22 8056.00 249.81 o 4 10 0 5583.34 5508.20 207.70 o 5 10 0 4558.91 4553.46 136.57 o 6 10 0 167.64 152.09 43.41 o 7 10 0 798.20 869.40 68.59 o 8 10 0 658.39 637.98 102.44 o 9 10 0 2589.55 2443.73 169.18 o 10 10 0 661.11 689.64 126.64 o 11 10 0 1578.91 1739.23 159.85 o 12 10 0 10.20 -1.84 77.16 o -4 11 0 404.97 574.39 130.77 o -3 11 0 407.32 454.26 108.08 o -2 11 0 322.57 362.24 95.28 o -1 11 0 3185.72 3537.50 201.63 o 0 11 0 5760.95 5962.89 250.68 o 1 11 0 7672.41 8096.59 284.75 o 2 11 0 1936.68 2051.66 134.02 o 3 11 0 1232.55 1026.76 68.41 o 4 11 0 173.60 66.41 54.48 o 5 11 0 146.04 102.09 39.82 o 6 11 0 414.39 382.38 57.77 o 7 11 0 3386.29 3517.96 191.86 o 8 11 0 896.17 997.40 127.94 o 9 11 0 1452.16 1568.86 145.52 o 10 11 0 91.51 55.13 73.58 o 11 11 0 201.11 118.29 87.14 o 12 11 0 9.36 -17.80 85.84 o -2 12 0 290.86 275.42 97.45 o -1 12 0 260.24 205.10 97.99 o 0 12 0 199.56 285.30 91.05 o 1 12 0 1484.49 1566.03 135.00 o 2 12 0 24.69 -15.19 58.93 o 3 12 0 685.07 699.51 103.53 o 4 12 0 868.70 948.13 107.87 o 5 12 0 1310.15 1147.41 81.22 o 6 12 0 414.09 270.69 78.95 o 7 12 0 3847.20 4011.83 211.61 o 8 12 0 1850.94 1796.31 154.31 o 9 12 0 745.59 657.95 129.25 o 10 12 0 26.24 10.42 69.23 o 11 12 0 1061.16 1027.78 163.97 o 0 13 0 127.74 23.01 78.46 o 1 13 0 32.71 7.38 67.93 o 2 13 0 31.47 27.02 72.71 o 3 13 0 2252.05 2249.92 160.61 o 5 13 0 3441.17 3136.19 181.12 o 7 13 0 88.20 -2.60 63.81 o 8 13 0 421.24 304.94 101.90 o 9 13 0 1941.59 1769.29 166.68 o 10 13 0 944.65 947.48 156.92 o -5 -14 1 210.83 216.49 88.88 o -4 -14 1 330.20 388.39 101.79 o -9 -13 1 679.81 417.69 115.36 o -8 -13 1 812.41 538.90 116.33 o -6 -13 1 542.72 565.93 106.46 o -5 -13 1 665.24 542.81 110.04 o -4 -13 1 1789.87 1607.16 144.11 o -2 -13 1 2044.34 2281.17 165.17 o -1 -13 1 219.95 208.03 82.37 o 0 -13 1 5.43 -16.17 74.99 o -10 -12 1 484.73 399.24 111.88 o -9 -12 1 75.26 4.02 77.59 o -8 -12 1 102.75 103.85 79.76 o -7 -12 1 1904.86 1759.02 100.83 o -6 -12 1 6028.20 5681.42 169.89 o -5 -12 1 2980.72 2911.12 174.06 o -4 -12 1 2306.05 1718.40 140.86 o -3 -12 1 0.05 -18.34 43.30 o -2 -12 1 208.57 296.80 78.24 o -1 -12 1 1518.75 1789.04 140.42 o 0 -12 1 1842.98 1834.18 148.89 o 1 -12 1 1340.15 1687.79 176.23 o 2 -12 1 1424.50 1626.48 180.36 o -11 -11 1 141.33 74.88 83.56 o -10 -11 1 911.50 1123.82 153.55 o -9 -11 1 2587.57 2693.87 189.47 o -8 -11 1 3288.65 3395.23 200.54 o -7 -11 1 363.18 304.52 129.73 o -6 -11 1 185.50 151.07 68.58 o -5 -11 1 58.41 -1.41 34.58 o -4 -11 1 354.13 275.21 54.58 o -3 -11 1 6.91 13.02 46.12 o -2 -11 1 1159.46 1306.35 111.12 o -1 -11 1 3245.48 3199.35 169.61 o 0 -11 1 2152.16 2287.47 152.25 o 1 -11 1 311.70 423.44 95.82 o 2 -11 1 1778.28 1591.32 145.63 o 3 -11 1 498.61 395.01 110.58 o 4 -11 1 5.55 -46.55 69.99 o -12 -10 1 54.07 -39.18 78.35 o -11 -10 1 60.37 -6.40 70.32 o -10 -10 1 1010.64 1075.20 141.62 o -9 -10 1 879.25 892.78 132.72 o -8 -10 1 2949.37 3042.57 175.04 o -7 -10 1 847.05 917.15 78.11 o -6 -10 1 441.74 461.95 119.26 o -5 -10 1 625.97 513.28 185.13 o -4 -10 1 3370.37 3222.63 87.11 o -3 -10 1 3864.23 3844.59 113.55 o -2 -10 1 6416.56 6766.04 225.72 o -1 -10 1 2855.20 2958.66 153.77 o 0 -10 1 3378.62 3300.38 168.31 o 1 -10 1 76.37 43.84 56.65 o 2 -10 1 2277.53 2368.96 159.63 o 3 -10 1 1348.01 1423.22 140.21 o 4 -10 1 1723.06 1768.42 155.62 o 5 -10 1 492.11 574.72 122.95 o -12 -9 1 2324.44 2561.15 196.53 o -11 -9 1 2301.07 2181.88 178.62 o -10 -9 1 3399.27 3502.33 210.20 o -9 -9 1 404.73 429.04 62.09 o -8 -9 1 222.78 202.98 75.47 o -7 -9 1 66.26 62.49 46.88 o -6 -9 1 2353.51 2210.13 93.87 o -5 -9 1 6005.25 5670.75 148.44 o -4 -9 1 12981.97 12845.32 183.22 o -3 -9 1 810.43 817.94 167.88 o -2 -9 1 56.63 29.60 27.16 o -1 -9 1 1464.02 1525.45 105.37 o 0 -9 1 879.25 978.62 93.76 o 1 -9 1 160.83 102.33 55.34 o 2 -9 1 2408.34 2627.67 156.81 o 3 -9 1 1077.31 1075.20 127.40 o 4 -9 1 1859.66 1925.34 154.31 o 5 -9 1 7.12 23.66 67.61 o 6 -9 1 55.59 24.42 79.22 o -13 -8 1 617.37 734.35 135.43 o -12 -8 1 348.71 385.13 105.59 o -11 -8 1 116.20 46.01 74.66 o -10 -8 1 31.32 -26.37 59.03 o -9 -8 1 851.29 871.93 136.03 o -8 -8 1 5602.06 5473.63 149.94 o -7 -8 1 1880.70 1879.85 140.91 o -6 -8 1 1056.46 980.18 62.30 o -5 -8 1 52.39 63.13 37.87 o -4 -8 1 3010.43 2957.59 98.26 o -3 -8 1 1493.80 1460.07 96.36 o -2 -8 1 561.14 525.81 108.03 o -1 -8 1 47.18 154.42 47.53 o 0 -8 1 7172.05 7658.40 205.21 o 1 -8 1 2173.47 2298.97 129.46 o 2 -8 1 4769.61 4853.94 201.74 o 3 -8 1 1762.77 1792.84 129.90 o 4 -8 1 593.16 585.24 102.01 o 5 -8 1 9.44 -45.90 57.51 o 6 -8 1 2914.83 3019.64 195.33 o 7 -8 1 2351.25 2290.61 182.53 o -13 -7 1 137.35 223.33 101.47 o -12 -7 1 14.71 30.82 66.74 o -11 -7 1 10.62 -15.63 60.01 o -10 -7 1 510.76 560.12 65.82 o -9 -7 1 105.09 119.94 41.24 o -8 -7 1 5717.33 5692.91 162.29 o -7 -7 1 9343.45 9517.29 195.00 o -6 -7 1 9074.90 9137.08 185.30 o -5 -7 1 1063.52 1082.46 60.76 o -4 -7 1 1571.00 1481.17 167.28 o -3 -7 1 22.40 2.50 25.39 o -2 -7 1 8521.44 8920.38 156.62 o -1 -7 1 4908.00 4810.70 107.67 o 0 -7 1 12465.04 12872.42 154.57 o 1 -7 1 2281.97 2300.94 115.68 o 2 -7 1 709.38 800.76 92.02 o 3 -7 1 622.39 500.05 79.65 o 4 -7 1 2868.53 2854.37 162.56 o 5 -7 1 818.42 862.18 115.46 o 6 -7 1 1110.94 1152.36 140.64 o 7 -7 1 731.50 645.04 125.77 o 8 -7 1 662.47 690.18 129.79 o -13 -6 1 175.05 78.13 90.72 o -12 -6 1 2052.71 2183.51 171.35 o -11 -6 1 2623.24 2613.13 173.85 o -10 -6 1 4941.55 4722.41 220.40 o -9 -6 1 1867.47 1950.56 104.23 o -8 -6 1 891.25 991.20 63.45 o -7 -6 1 393.46 428.43 47.92 o -6 -6 1 1386.30 1388.05 65.87 o -5 -6 1 341.48 323.33 89.31 o -4 -6 1 21164.55 21632.26 397.29 o -3 -6 1 6863.59 6989.60 185.40 o -2 -6 1 5762.15 5688.45 162.13 o -1 -6 1 19.71 2.58 15.05 o 0 -6 1 892.92 838.52 36.07 o 1 -6 1 378.90 332.87 96.15 o 2 -6 1 315.44 299.22 34.34 o 3 -6 1 824.08 820.59 48.98 o 4 -6 1 5653.42 6135.43 226.91 o 5 -6 1 3052.96 3116.55 167.55 o 6 -6 1 1375.21 1458.17 126.21 o 7 -6 1 527.48 506.02 102.66 o 8 -6 1 54.63 24.09 68.69 o 9 -6 1 55.02 -0.87 74.44 o -13 -5 1 125.73 75.75 86.71 o -12 -5 1 789.47 847.10 127.40 o -11 -5 1 412.61 463.81 95.28 o -10 -5 1 479.72 499.95 91.59 o -9 -5 1 597.09 614.00 96.36 o -8 -5 1 1253.38 1295.31 69.20 o -7 -5 1 586.84 589.42 75.37 o -6 -5 1 5799.05 6071.08 202.33 o -5 -5 1 104.84 82.60 24.94 o -4 -5 1 3396.97 3169.45 85.43 o -3 -5 1 1296.85 1182.09 49.61 o -2 -5 1 1081.11 819.43 56.54 o -1 -5 1 6633.12 7176.17 120.52 o 0 -5 1 4768.46 4544.33 138.90 o 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