# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_bill_final _shelx_title ' bill in P 21 3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 731.79 _exptl_crystal_F_000 1850.00 _reflns_d_resolution_high 0.7445 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' _cell_length_a 10.4760 _cell_length_b 10.4760 _cell_length_c 10.4760 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 0 2 2739.05 2905.54 437.23 o -1 1 2 1628.00 1653.36 435.23 o 0 1 2 3.00 3.84 344.04 o 1 1 2 1644.32 1653.45 435.30 o -2 2 2 520784.94 529798.50 22097.43 o -1 2 2 32584.05 32258.11 2145.33 o 0 2 2 1401.58 1389.53 1545.93 o 1 2 2 32615.81 32268.50 2146.04 o 2 2 2 535510.13 529135.75 22069.53 o 1 0 3 31981.95 31374.59 1622.96 o 2 0 3 96617.95 98339.22 4910.85 o -2 1 3 66589.70 66621.18 2757.66 o -1 1 3 27404.78 27989.92 4265.17 o 0 1 3 17363.56 17741.24 1930.96 o 1 1 3 28990.15 27995.51 4265.63 o 2 1 3 66430.79 66636.73 2758.45 o -2 2 3 2685.54 2612.13 627.17 o -1 2 3 18464.86 17952.12 3189.89 o 0 2 3 21523.90 20919.48 5001.83 o 1 2 3 18597.21 17951.80 3189.82 o 2 2 3 2733.87 2611.93 627.00 o -3 3 3 121785.55 118657.99 4960.77 o -2 3 3 46391.72 46137.80 1723.08 o -1 3 3 12597.12 12912.57 11710.29 o 0 3 3 4826.12 4820.08 803.91 o 1 3 3 13558.00 12914.60 11713.57 o 2 3 3 46655.74 46129.04 1722.83 o 3 3 3 116356.91 118679.41 4543.62 o 0 0 4 64367.45 63058.97 3732.69 o 1 0 4 3507.99 3339.74 1009.11 o 2 0 4 8983.43 9268.91 5279.88 o 3 0 4 49895.90 50205.14 3472.78 o -3 1 4 11943.80 11735.43 1155.18 o -2 1 4 60313.21 60124.38 2339.16 o -1 1 4 124147.59 123294.17 5111.51 o 0 1 4 4846.35 4742.52 618.30 o 1 1 4 124058.85 123299.52 5111.82 o 2 1 4 60680.86 60133.77 2339.60 o 3 1 4 11744.72 11738.65 1155.54 o -3 2 4 10613.73 10563.78 552.38 o -2 2 4 19002.77 19778.21 3009.87 o -1 2 4 12636.05 12466.60 3754.64 o 0 2 4 44874.56 45193.48 4753.03 o 1 2 4 12594.57 12467.85 3755.42 o 2 2 4 19962.66 19778.47 3009.73 o 3 2 4 10690.10 10563.79 552.34 o -3 3 4 16737.24 16549.06 1455.51 o -2 3 4 2689.74 2691.28 939.28 o -1 3 4 22559.09 22040.79 1159.81 o 0 3 4 31129.72 30210.61 5043.42 o 1 3 4 22402.71 22044.10 1159.96 o 2 3 4 2749.68 2691.60 939.54 o 3 3 4 16531.39 16551.22 1455.63 o -4 4 4 55273.40 56515.53 4804.38 o -3 4 4 4116.90 3986.63 763.09 o -2 4 4 12505.76 11877.29 1451.75 o -1 4 4 14096.10 13753.88 1850.53 o 0 4 4 306390.03 301775.47 220750.77 o 1 4 4 14209.92 13757.82 1851.06 o 2 4 4 12003.57 11880.81 1452.33 o 3 4 4 4018.06 3986.84 763.10 o 4 4 4 56855.79 56539.03 4805.99 o 1 0 5 52113.17 51894.29 1498.24 o 2 0 5 54056.54 54294.77 2537.55 o 3 0 5 46681.07 45669.41 2951.81 o 4 0 5 16.09 19.01 1379.17 o -4 1 5 43785.86 43573.64 2341.54 o -3 1 5 13821.56 13979.50 1977.68 o -2 1 5 39138.33 38607.96 1228.02 o -1 1 5 43401.93 41035.85 14609.24 o 0 1 5 42356.16 42996.47 2971.56 o 1 1 5 38826.00 41034.26 14609.88 o 2 1 5 39121.46 38617.50 1228.23 o 3 1 5 14447.54 13983.54 1977.94 o 4 1 5 43915.97 43585.14 2342.15 o -4 2 5 14694.24 14579.66 529.05 o -3 2 5 10966.57 10975.54 1283.36 o -2 2 5 24896.22 24824.88 966.16 o -1 2 5 37127.14 37051.38 2912.74 o 0 2 5 328.64 339.03 2494.14 o 1 2 5 37280.92 37019.23 2910.00 o 2 2 5 24914.54 24829.19 966.24 o 3 2 5 11182.62 10978.15 1283.62 o 4 2 5 14690.11 14577.38 528.95 o -4 3 5 44627.40 44374.14 1617.65 o -3 3 5 3967.70 3595.75 1063.60 o -2 3 5 7685.42 7626.59 953.31 o -1 3 5 55057.56 53986.12 2362.16 o 0 3 5 122.76 112.41 3276.93 o 1 3 5 55879.54 53983.02 2361.93 o 2 3 5 7699.69 7627.85 953.41 o 3 3 5 3074.34 3595.21 1063.29 o 4 3 5 44649.54 44388.85 1618.17 o -4 4 5 13573.45 13715.84 1499.64 o -3 4 5 18880.21 18848.64 1315.70 o -2 4 5 18119.93 17393.76 1132.25 o -1 4 5 1025.59 1018.90 2901.33 o 0 4 5 6190.28 5987.00 855.09 o 1 4 5 1030.56 1018.90 2901.25 o 2 4 5 17829.78 17396.97 1132.50 o 3 4 5 18963.87 18854.65 1316.06 o 4 4 5 13574.23 13720.33 1500.12 o -5 5 5 53771.74 51820.03 5385.55 o -4 5 5 12351.18 12365.08 1957.58 o -3 5 5 24624.84 26082.22 3027.54 o -2 5 5 16367.42 15715.16 1770.85 o -1 5 5 5271.40 4930.26 1374.29 o 0 5 5 3312.18 3308.57 1259.76 o 1 5 5 4554.39 4930.58 1374.43 o 2 5 5 16085.40 15716.89 1771.24 o 3 5 5 27362.71 26096.81 3028.52 o 4 5 5 12600.50 12369.71 1958.22 o 5 5 5 49565.31 51826.39 5387.06 o 0 0 6 22675.44 22728.29 5163.91 o 1 0 6 29.01 17.16 1374.58 o 2 0 6 4374.71 4562.95 2818.71 o 3 0 6 3590.51 3588.95 1063.45 o 4 0 6 2779.35 2718.81 1462.44 o 5 0 6 17937.23 17682.96 2891.16 o -5 1 6 1497.83 1343.94 1321.58 o -4 1 6 8761.49 8631.36 1523.86 o -3 1 6 44803.21 44385.00 3397.49 o -2 1 6 9496.33 9268.50 1294.48 o -1 1 6 11527.33 11486.17 1104.24 o 0 1 6 6004.59 5947.79 1089.09 o 1 1 6 11459.96 11487.07 1104.38 o 2 1 6 9548.74 9270.14 1294.74 o 3 1 6 44875.59 44386.59 3397.80 o 4 1 6 8666.83 8632.25 1524.20 o 5 1 6 1416.75 1343.94 1321.63 o -5 2 6 20425.37 20498.83 1959.69 o -4 2 6 5019.19 4579.54 1522.91 o -3 2 6 17006.60 17278.52 1393.17 o -2 2 6 71746.05 68074.06 6230.83 o -1 2 6 24245.05 24095.28 1140.91 o 0 2 6 626.87 643.42 1310.47 o 1 2 6 24242.69 24098.89 1141.11 o 2 2 6 67242.76 68070.60 6231.49 o 3 2 6 17292.12 17281.49 1393.48 o 4 2 6 4254.58 4580.05 1523.30 o 5 2 6 20271.89 20500.71 1959.89 o -5 3 6 249.11 267.88 1523.37 o -4 3 6 24825.37 24955.46 1768.10 o -3 3 6 2722.41 2736.40 986.61 o -2 3 6 8999.62 8774.86 1215.78 o -1 3 6 92198.38 90164.83 2847.85 o 0 3 6 113.15 97.38 951.29 o 1 3 6 92007.95 96830.82 6435.85 o 2 3 6 9071.35 9423.24 1302.92 o 3 3 6 2876.53 2936.37 1058.50 o 4 3 6 24768.92 26793.37 2050.38 o 5 3 6 242.98 287.20 1632.10 o -5 4 6 2457.43 2631.95 2163.78 o -4 4 6 17336.48 18533.51 2476.72 o -3 4 6 26240.43 27707.35 1797.52 o -2 4 6 15285.73 15001.20 2045.49 o -1 4 6 4166.46 4407.11 1568.96 o 0 4 6 926.63 947.86 2705.28 o 1 4 6 4242.84 4416.86 1575.88 o 2 4 6 14007.38 14961.07 1572.60 o 3 4 6 26225.84 27799.67 2293.46 o 4 4 6 17529.60 18659.27 2489.35 o 5 4 6 2384.51 2640.68 2178.14 o -5 5 6 1435.22 1529.01 2650.79 o -4 5 6 1644.37 1834.98 2261.76 o -3 5 6 7167.87 7504.86 1165.19 o -2 5 6 5836.60 6191.75 1752.46 o -1 5 6 16309.81 16474.24 1747.26 o 0 5 6 3303.33 3216.82 2086.57 o 1 5 6 16048.73 16514.77 1754.86 o 2 5 6 5807.88 6191.44 1752.25 o 3 5 6 7143.92 7534.63 1168.36 o 4 5 6 1693.66 1839.62 2273.27 o 5 5 6 1386.35 1534.04 2668.27 o -6 6 6 62940.10 62837.48 6655.50 o -5 6 6 2571.28 2701.42 2706.48 o -4 6 6 193.23 308.90 2227.45 o -3 6 6 5930.31 6093.42 2170.28 o -2 6 6 55279.82 59595.58 5246.91 o -1 6 6 27735.29 28894.80 3565.81 o 0 6 6 81764.12 89191.44 6490.25 o 1 6 6 27514.21 28905.29 3557.98 o 2 6 6 58684.75 59759.72 7250.69 o 3 6 6 5767.25 6096.76 2172.76 o 4 6 6 303.88 309.73 2238.79 o 5 6 6 2511.53 2710.23 2724.35 o 6 6 6 59803.85 63050.82 6433.20 o 1 0 7 849.96 900.80 1292.95 o 2 0 7 2651.95 2855.54 1477.99 o 3 0 7 43645.19 45064.83 4684.66 o 4 0 7 5104.81 5653.76 1860.75 o 5 0 7 39908.76 42728.16 3109.32 o 6 0 7 169.15 168.50 1963.62 o -6 1 7 15949.11 16364.51 2139.92 o -5 1 7 1722.40 2131.66 1964.29 o -4 1 7 2915.70 3121.36 1474.04 o -3 1 7 20005.06 20891.60 1622.95 o -2 1 7 21834.60 22760.85 1758.75 o -1 1 7 12178.16 12343.13 2745.54 o 0 1 7 851.56 913.00 1010.92 o 1 1 7 10927.40 12168.94 2717.50 o 2 1 7 21680.69 22769.36 1951.04 o 3 1 7 20037.12 20968.08 1805.17 o 4 1 7 2990.62 3120.70 1473.41 o 5 1 7 2317.25 2132.96 1966.62 o 6 1 7 15597.50 16405.32 2150.25 o -6 2 7 6309.57 6359.59 1997.30 o -5 2 7 8642.10 8766.51 2054.46 o -4 2 7 9867.49 10321.37 1643.10 o -3 2 7 10812.93 11266.54 1417.76 o -2 2 7 27080.32 28535.73 2447.15 o -1 2 7 16658.35 17544.63 1437.78 o 0 2 7 46991.95 50527.79 3676.74 o 1 2 7 16885.14 17560.18 1438.66 o 2 2 7 26961.41 28737.10 1722.96 o 3 2 7 11078.72 11314.22 1419.05 o 4 2 7 9894.19 10368.98 1648.78 o 5 2 7 8495.91 8771.92 2058.56 o 6 2 7 6159.31 6378.67 2009.22 o -6 3 7 6253.55 6515.83 2006.39 o -5 3 7 6350.35 7158.47 2487.21 o -4 3 7 18917.36 19773.71 1754.71 o -3 3 7 11896.43 11952.66 2803.73 o -2 3 7 9527.16 10077.42 1463.16 o -1 3 7 8673.42 9537.76 2165.06 o 0 3 7 7021.95 7585.03 2589.10 o 1 3 7 9805.96 9642.93 2176.48 o 2 3 7 9782.24 10151.87 1473.33 o 3 3 7 10915.14 11979.18 2828.97 o 4 3 7 19148.08 19955.32 1544.51 o 5 3 7 7106.13 7174.60 2498.37 o 6 3 7 6319.79 6509.67 2002.64 o -6 4 7 5753.74 6017.83 2377.25 o -5 4 7 4790.46 5193.37 2058.27 o -4 4 7 25643.13 27278.42 2459.27 o -3 4 7 2007.18 2158.38 1515.46 o -2 4 7 6711.59 7098.65 1470.49 o -1 4 7 2005.27 2029.45 1633.32 o 0 4 7 39662.18 40995.55 3000.75 o 1 4 7 1921.01 2034.95 1642.24 o 2 4 7 6614.18 7106.29 1470.32 o 3 4 7 1979.60 2159.76 1517.43 o 4 4 7 25735.05 27377.61 2465.41 o 5 4 7 4949.25 5204.89 2067.46 o 6 4 7 5669.33 6042.50 2396.57 o -6 5 7 8766.79 8985.77 2923.17 o -5 5 7 4522.78 4944.61 2835.64 o -4 5 7 7879.30 7956.10 2794.80 o -3 5 7 40618.32 42753.06 2731.07 o -2 5 7 31220.28 32190.77 1852.20 o -1 5 7 3792.06 4704.43 2214.51 o 0 5 7 5224.78 5683.99 2573.05 o 1 5 7 4776.56 4713.47 2222.99 o 2 5 7 31205.15 32235.03 2835.19 o 3 5 7 41944.10 42976.46 4332.08 o 4 5 7 7652.46 7958.93 2796.71 o 5 5 7 4875.66 4961.14 2854.44 o 6 5 7 8786.10 9022.60 2947.06 o -6 6 7 4637.81 4704.66 3157.74 o -5 6 7 7299.51 7552.84 2552.80 o -4 6 7 274.18 287.52 2663.93 o -3 6 7 4123.71 4407.15 2243.80 o -2 6 7 2608.79 2682.28 2592.61 o -1 6 7 316.41 361.47 2124.71 o 0 6 7 10171.25 10575.18 2726.00 o 1 6 7 369.04 361.03 2120.48 o 2 6 7 2576.99 2685.52 2598.75 o 3 6 7 4226.33 4432.82 2269.78 o 4 6 7 279.63 289.44 2699.26 o 5 6 7 7284.59 7579.79 2570.92 o 6 6 7 4590.56 4705.87 3159.36 o -7 7 7 5831.48 5930.40 6701.15 o -6 7 7 2223.59 2298.62 4320.20 o -5 7 7 3697.55 4158.48 2880.69 o -4 7 7 4341.53 4645.76 2770.43 o -3 7 7 17143.91 17264.41 3030.15 o -2 7 7 3881.15 4025.58 3821.30 o -1 7 7 405.35 515.13 2252.55 o 0 7 7 9.51 8.43 2753.52 o 1 7 7 616.90 514.59 2248.09 o 2 7 7 3885.86 4015.43 3802.13 o 3 7 7 16032.01 17075.57 3010.09 o 4 7 7 4356.91 4632.03 2754.17 o 5 7 7 4568.75 4147.76 2866.09 o 6 7 7 2396.84 2290.26 4289.12 o 7 7 7 5140.97 5913.35 6662.89 o 0 0 8 154555.45 162824.00 11848.26 o 1 0 8 32757.93 33819.62 2460.91 o 2 0 8 7690.26 7981.84 1606.34 o 3 0 8 15508.82 15760.56 1671.12 o 4 0 8 114.60 137.39 2230.60 o 5 0 8 3918.55 4499.62 2415.98 o 6 0 8 1258.35 1404.59 1950.67 o 7 0 8 13570.22 14231.42 2226.58 o -7 1 8 3250.29 3045.79 2084.59 o -6 1 8 5378.39 5750.67 2081.46 o -5 1 8 4574.75 4832.40 2146.03 o -4 1 8 19276.54 19878.17 1762.35 o -3 1 8 11791.04 12216.53 1697.39 o -2 1 8 2740.59 2918.85 1851.43 o -1 1 8 29671.81 31757.77 2499.61 o 0 1 8 19412.75 20468.64 1729.82 o 1 1 8 29620.89 31584.44 2108.58 o 2 1 8 2797.71 2905.46 1834.65 o 3 1 8 11783.26 12172.10 1688.67 o 4 1 8 19456.88 19826.42 1755.31 o 5 1 8 4646.44 4828.73 2142.77 o 6 1 8 5453.27 5752.31 2082.60 o 7 1 8 3243.78 3297.13 2274.66 o -7 2 8 13718.73 13461.51 2601.97 o -6 2 8 2132.56 2416.58 2583.63 o -5 2 8 12190.47 11820.95 1902.20 o -4 2 8 8347.75 7994.14 1804.21 o -3 2 8 5640.86 5477.78 1565.50 o -2 2 8 1972.48 1794.22 1873.25 o -1 2 8 18811.24 18121.22 2872.86 o 0 2 8 3043.97 3012.10 1431.57 o 1 2 8 18529.86 18030.83 2390.38 o 2 2 8 1567.69 1792.66 1870.19 o 3 2 8 5619.00 5471.99 1562.29 o 4 2 8 7379.07 7807.85 1777.57 o 5 2 8 12118.75 11720.34 1888.07 o 6 2 8 2629.03 2422.47 2595.93 o 7 2 8 13753.60 13381.56 2574.67 o -7 3 8 1029.23 947.76 2241.41 o -6 3 8 7966.29 7534.57 2098.59 o -5 3 8 28838.77 27558.93 3990.32 o -4 3 8 13318.52 13008.18 1840.46 o -3 3 8 1772.89 1669.80 1836.18 o -2 3 8 4100.53 4008.10 1819.15 o -1 3 8 1987.98 2013.05 1768.87 o 0 3 8 2585.59 2642.29 2119.87 o 1 3 8 1997.88 2006.98 1758.40 o 2 3 8 4024.86 3973.26 1788.27 o 3 3 8 1772.91 1654.61 1803.73 o 4 3 8 13230.15 12799.16 1918.04 o 5 3 8 28870.71 27297.28 3997.67 o 6 3 8 7916.60 7527.92 2094.92 o 7 3 8 1029.87 948.61 2245.19 o -7 4 8 6651.14 6508.59 2681.00 o -6 4 8 3765.65 3759.13 2062.05 o -5 4 8 2409.90 2372.25 2069.87 o -4 4 8 97587.05 96141.66 13779.84 o -3 4 8 31742.62 30552.96 4933.70 o -2 4 8 6372.57 5666.73 1781.22 o -1 4 8 20799.74 20143.87 3164.25 o 0 4 8 17585.78 16933.56 2465.83 o 1 4 8 20549.04 20023.01 2683.36 o 2 4 8 5353.74 5656.04 1774.69 o 3 4 8 31737.85 30411.46 3941.52 o 4 4 8 97178.59 97298.22 14383.94 o 5 4 8 2436.97 2358.15 2045.78 o 6 4 8 3848.83 3751.02 2053.28 o 7 4 8 6985.96 6445.55 2630.43 o -7 5 8 5357.67 5131.36 3892.65 o -6 5 8 19764.53 18926.71 2866.99 o -5 5 8 429.37 466.06 2508.23 o -4 5 8 853.06 845.38 2755.19 o -3 5 8 2523.20 2443.85 2667.45 o -2 5 8 1143.26 1094.35 2674.45 o -1 5 8 12313.72 12215.97 2306.58 o 0 5 8 1098.69 1032.03 1818.76 o 1 5 8 12415.83 12163.53 2297.87 o 2 5 8 1131.64 1088.21 2645.22 o 3 5 8 2566.76 2436.06 2650.83 o 4 5 8 864.78 840.88 2726.39 o 5 5 8 438.93 463.89 2485.92 o 6 5 8 19710.38 18779.07 2704.85 o 7 5 8 5284.37 5140.02 3905.53 o -7 6 8 16083.47 15217.49 4385.38 o -6 6 8 6730.03 6178.58 2967.36 o -5 6 8 289.82 251.29 2771.60 o -4 6 8 2490.13 2218.29 2756.48 o -3 6 8 3022.95 2929.56 3068.99 o -2 6 8 8951.39 8879.84 2567.67 o -1 6 8 4427.27 4362.57 2668.56 o 0 6 8 158.50 140.31 2579.73 o 1 6 8 4535.86 4365.41 2671.86 o 2 6 8 9706.77 8901.63 2580.01 o 3 6 8 2990.77 2937.47 3085.18 o 4 6 8 2022.81 2204.59 2723.12 o 5 6 8 256.16 250.24 2748.56 o 6 6 8 5934.70 6158.17 2948.27 o 7 6 8 15946.76 15017.30 4273.21 o -7 7 8 3015.69 2867.41 4387.33 o -6 7 8 439.37 439.90 3371.48 o -5 7 8 642.65 643.53 3337.56 o -4 7 8 3151.93 3099.12 2813.70 o -3 7 8 233.98 234.08 2916.28 o -2 7 8 9124.00 8667.91 3020.40 o -1 7 8 7447.12 7084.02 2938.40 o 0 7 8 5296.88 5297.08 3791.34 o 1 7 8 7359.56 7083.18 2937.74 o 2 7 8 9152.31 8592.48 2969.12 o 3 7 8 210.09 232.46 2876.45 o 4 7 8 3277.73 3079.89 2779.84 o 5 7 8 607.14 641.36 3314.95 o 6 7 8 433.00 439.14 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