# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_paderaite Baita Bihor, Romania _shelx_title ' pad1m in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2147.20 _exptl_crystal_F_000 3239.92 _reflns_d_resolution_high 0.7477 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 17.5847 _cell_length_b 3.9386 _cell_length_c 28.4532 _cell_angle_alpha 90.000 _cell_angle_beta 105.412 _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 6 0 0 119.57 -84.40 1307.43 o 7 0 0 104.10 -1202.02 1202.02 o 8 0 0 75418.84 65246.80 39400.10 o 9 0 0 32208.94 22165.46 14424.69 o 10 0 0 89442.43 101945.14 5737.59 o 11 0 0 9367.81 13225.37 3208.72 o 12 0 0 102145.93 104698.54 5462.60 o 13 0 0 2406.22 1936.57 3712.56 o 14 0 0 1746.08 1123.58 2981.71 o 15 0 0 3905.76 1748.11 4020.72 o 16 0 0 71340.70 80546.20 14677.82 o 17 0 0 133156.36 146708.73 11669.62 o 18 0 0 27447.26 54169.63 9817.01 o 19 0 0 1370.04 4204.14 6119.12 o 20 0 0 7665.62 17462.24 8430.30 o 21 0 0 20839.40 37250.34 10433.32 o 22 0 0 16680.20 21644.38 10558.05 o 3 1 0 399161.16 403144.53 8646.75 o 4 1 0 330.51 -611.26 1074.24 o 5 1 0 209075.34 195116.45 8821.00 o 6 1 0 582.79 -388.83 860.48 o 7 1 0 83777.99 81454.60 2308.74 o 8 1 0 104378.27 94639.20 4373.80 o 9 1 0 869.55 1612.33 1050.40 o 10 1 0 604.34 84.52 1047.73 o 11 1 0 77607.28 77508.39 6610.66 o 12 1 0 9296.56 9727.06 4209.72 o 13 1 0 1292.76 602.21 2164.17 o 14 1 0 82319.02 79967.63 20117.91 o 15 1 0 135001.23 131381.33 11084.36 o 16 1 0 1623.47 -13.57 3097.74 o 17 1 0 16006.59 18884.50 4154.01 o 18 1 0 478.40 -3050.98 3370.64 o 19 1 0 26969.61 24099.62 5325.06 o 20 1 0 9607.73 17099.69 5174.39 o 21 1 0 1055.56 -2466.31 4682.15 o 22 1 0 5031.77 1376.43 5981.04 o 0 2 0 4610466.00 4939195.00 43706.96 o 1 2 0 535.28 147.81 1046.00 o 2 2 0 3993.26 6658.78 1487.21 o 3 2 0 812.90 1088.22 1088.27 o 4 2 0 47640.27 46290.01 1955.29 o 5 2 0 388563.03 378421.53 16731.17 o 6 2 0 219.01 141.11 1002.44 o 7 2 0 14.51 -47.27 1078.46 o 8 2 0 51955.54 49810.30 3927.10 o 9 2 0 19423.68 20189.06 2987.34 o 10 2 0 61601.48 63452.03 4042.83 o 11 2 0 8791.32 8267.30 2696.58 o 12 2 0 80946.14 80591.93 5190.24 o 13 2 0 873.72 -291.60 3189.74 o 14 2 0 859.92 2438.23 3892.55 o 15 2 0 2505.31 2861.83 4137.51 o 16 2 0 48424.34 43223.86 22168.97 o 17 2 0 96107.99 104220.52 9125.90 o 18 2 0 20850.77 18131.73 6300.60 o 19 2 0 1276.55 1165.29 5343.83 o 20 2 0 5857.68 -1305.67 5619.05 o 1 3 0 4115.78 3114.49 1587.51 o 2 3 0 2591.13 1492.55 1755.24 o 3 3 0 157111.81 147839.55 11100.01 o 4 3 0 209.68 -638.36 1577.80 o 5 3 0 70654.43 67514.98 3667.88 o 6 3 0 211.59 23.11 1634.54 o 7 3 0 36475.57 44072.33 3866.94 o 8 3 0 54298.25 55954.08 5067.14 o 9 3 0 767.79 -35.93 1800.41 o 10 3 0 1405.42 810.65 2613.52 o 11 3 0 30184.89 32291.96 4429.87 o 12 3 0 6396.56 3772.48 3128.65 o 13 3 0 1959.01 -1510.80 3446.97 o 14 3 0 38375.98 29243.38 6491.41 o 15 3 0 87900.41 88226.88 23390.60 o 16 3 0 826.51 -606.00 5514.06 o 17 3 0 9921.83 1830.26 5837.48 o 18 3 0 355.09 265.29 6109.67 o 0 4 0 1474263.13 1515747.00 309657.66 o 1 4 0 897.94 -1419.83 2396.32 o 2 4 0 6027.79 5328.92 2694.48 o 3 4 0 1705.30 1481.34 2659.15 o 4 4 0 26040.11 26572.39 5998.54 o 5 4 0 141642.73 133155.33 14475.52 o 6 4 0 46.98 -78.04 2305.46 o 7 4 0 2.14 -1203.36 2413.48 o 8 4 0 19844.62 26863.97 5346.97 o 9 4 0 5765.34 3892.56 3620.77 o 10 4 0 28826.61 30490.85 9032.96 o 11 4 0 4591.21 -3503.39 4401.13 o 12 4 0 38812.25 45589.55 17198.11 o 13 4 0 77.84 2386.75 5178.30 o 14 4 0 196.43 1730.41 6571.33 o 1 5 0 2775.66 3394.94 3740.94 o 2 5 0 1962.77 31.00 3731.59 o 3 5 0 44525.53 62894.66 12992.00 o 4 5 0 226.10 -3370.44 3370.44 o 5 5 0 14000.29 13975.44 5765.28 o 6 5 0 74.90 238.16 3735.92 o 7 5 0 10414.80 13016.85 4706.97 o -22 0 1 1753.57 2656.02 8063.45 o -21 0 1 6204.41 8364.27 8811.83 o -20 0 1 4126.06 9684.94 7836.00 o -19 0 1 323.40 2091.07 6713.42 o -18 0 1 85579.33 87582.68 9516.19 o -17 0 1 838.29 2643.27 4142.78 o -16 0 1 609.60 -3303.52 3359.85 o -15 0 1 27690.47 38966.41 10624.09 o -14 0 1 18951.47 22801.96 4539.40 o -13 0 1 1157.43 2747.45 3023.15 o -12 0 1 52111.96 67128.18 12869.23 o -11 0 1 135984.98 127364.04 6243.85 o -10 0 1 134938.03 147061.08 14127.54 o -9 0 1 1281.70 -1621.18 1621.18 o -8 0 1 191799.64 218372.17 14875.92 o -7 0 1 1119.48 -414.63 1508.73 o -6 0 1 868145.06 977554.69 38196.82 o 5 0 1 121213.30 109938.74 3719.90 o 6 0 1 1216792.00 1046222.81 459689.84 o 7 0 1 14107.43 16811.44 11189.04 o 8 0 1 89505.34 81757.94 46667.47 o 9 0 1 66478.68 51849.93 26035.62 o 10 0 1 16219.31 19198.97 14597.11 o 11 0 1 239026.16 209875.30 110591.74 o 12 0 1 1366.57 -980.58 2403.90 o 13 0 1 56456.44 62918.59 13375.49 o 14 0 1 35729.91 45351.93 7094.95 o 15 0 1 5395.29 7598.27 3675.59 o 16 0 1 4365.14 5741.65 4038.00 o 17 0 1 38442.30 68550.30 9633.58 o 18 0 1 32650.48 44117.84 8841.18 o 19 0 1 5195.86 5950.37 6515.32 o 20 0 1 29439.80 50728.54 10697.46 o 21 0 1 114.42 -2612.00 6955.55 o 22 0 1 4585.49 6053.09 9560.21 o -22 1 1 6830.49 7180.47 5818.18 o -21 1 1 37781.23 36514.20 6520.89 o -20 1 1 50275.25 69845.16 7505.95 o -19 1 1 30144.06 51526.69 9104.73 o -18 1 1 11209.54 16640.96 4423.09 o -17 1 1 76084.94 90119.92 6018.77 o -16 1 1 4821.36 7367.95 3375.91 o -15 1 1 69562.81 79398.55 8127.06 o -14 1 1 69454.97 76830.20 4812.26 o -13 1 1 210044.48 232932.53 23064.10 o -12 1 1 31396.94 41571.64 10718.66 o -11 1 1 8287.17 10712.41 1813.72 o -10 1 1 572.06 127.41 1339.16 o -9 1 1 169928.05 179012.14 9619.28 o -8 1 1 42867.64 42848.09 3108.43 o -7 1 1 1020.24 301.99 936.54 o -6 1 1 232.17 650.40 1090.40 o -5 1 1 136694.80 141869.39 5819.29 o -4 1 1 4471.96 3464.57 1180.57 o -3 1 1 476823.34 492680.03 19274.86 o -2 1 1 18848.72 20375.06 3213.64 o 2 1 1 104738.87 68642.88 39543.17 o 3 1 1 502916.50 378607.19 234452.58 o 4 1 1 28397.15 19827.05 7542.96 o 5 1 1 48282.95 44848.27 9423.01 o 6 1 1 2361.96 2029.22 1096.49 o 7 1 1 30697.37 33143.24 1778.49 o 8 1 1 138834.28 126198.23 3875.49 o 9 1 1 20284.57 24279.31 2405.83 o 10 1 1 2447.77 3082.43 1138.06 o 11 1 1 45170.40 44633.85 4599.60 o 12 1 1 190.78 -1081.00 1849.03 o 13 1 1 14608.74 13247.77 3139.50 o 14 1 1 8619.88 7964.28 3943.79 o 15 1 1 55421.37 53984.84 16666.22 o 16 1 1 1785.57 1640.82 2926.44 o 17 1 1 26460.28 39315.58 5085.62 o 18 1 1 2176.21 2247.47 3661.27 o 19 1 1 38253.16 50199.04 8060.28 o 20 1 1 9627.26 16506.94 4997.22 o 21 1 1 5579.76 2588.82 5196.86 o 22 1 1 11351.56 13512.13 11449.51 o -21 2 1 4506.65 3148.39 6271.42 o -20 2 1 3503.68 -347.07 5982.11 o -19 2 1 296.51 193.19 5716.94 o -18 2 1 64574.00 74867.37 9673.51 o -17 2 1 500.85 -1759.25 4249.22 o -16 2 1 483.87 -1838.96 4241.51 o -15 2 1 21649.12 12052.94 6108.12 o -14 2 1 14851.60 9693.50 3602.12 o -13 2 1 489.01 1418.66 2788.86 o -12 2 1 41995.07 52624.34 3898.07 o -11 2 1 84839.39 66309.28 10119.71 o -10 2 1 83401.27 86551.85 4513.53 o -9 2 1 419.43 -998.67 1282.52 o -8 2 1 107602.60 107374.46 5262.18 o -7 2 1 2566.20 879.77 1154.87 o -6 2 1 514866.75 517958.13 17269.71 o -5 2 1 191528.17 180282.56 6993.96 o -4 2 1 54196.21 57456.86 2422.68 o -3 2 1 1226.75 289.31 1009.45 o -2 2 1 2181.55 3301.78 1219.92 o -1 2 1 24.40 -557.92 1069.90 o 0 2 1 375.26 -1114.44 1114.44 o 1 2 1 7044.65 6789.65 1426.61 o 2 2 1 9395.37 8970.28 1368.63 o 3 2 1 16539.70 21309.32 1786.82 o 4 2 1 168115.80 174737.56 3452.32 o 5 2 1 84683.20 86799.29 3223.34 o 6 2 1 695338.19 628191.75 31097.07 o 7 2 1 7174.97 6532.14 1627.50 o 8 2 1 56404.88 53801.93 2261.68 o 9 2 1 47084.24 49012.37 3046.15 o 10 2 1 9412.18 11198.37 2193.10 o 11 2 1 171666.72 160711.00 6193.12 o 12 2 1 776.71 -2177.23 2459.49 o 13 2 1 34919.79 33129.56 12711.48 o 14 2 1 28469.25 22461.25 14806.22 o 15 2 1 3593.07 3231.97 4083.89 o 16 2 1 4151.88 4497.44 4599.22 o 17 2 1 25628.99 13432.48 6180.12 o 18 2 1 27453.35 18655.21 8287.23 o 19 2 1 3933.61 721.83 6045.75 o 20 2 1 22695.17 22251.73 7489.46 o -18 3 1 6767.71 7660.82 6691.50 o -17 3 1 45651.52 49182.43 9207.65 o -16 3 1 1622.69 223.10 5241.77 o -15 3 1 41858.55 29075.62 7316.80 o -14 3 1 33849.43 32493.54 9651.92 o -13 3 1 107888.98 101112.20 6090.39 o -12 3 1 14408.04 117514.15 71881.34 o -11 3 1 2063.94 3470.14 2880.40 o -10 3 1 1668.29 -843.86 1801.18 o -9 3 1 101019.07 107829.39 6779.83 o -8 3 1 17753.91 20500.22 2436.06 o -7 3 1 935.03 627.21 1664.04 o -6 3 1 536.10 -1632.08 1632.08 o -5 3 1 52732.74 60404.86 5119.21 o -4 3 1 1601.71 2352.20 1809.24 o -3 3 1 209484.50 212048.97 14259.62 o -2 3 1 13956.16 15123.58 2243.33 o -1 3 1 11303.16 13152.01 2196.59 o 0 3 1 5482.07 4359.07 1772.08 o 1 3 1 48026.91 58321.16 4331.37 o 2 3 1 30977.05 43564.35 3452.95 o 3 3 1 186244.20 197860.33 13419.85 o 4 3 1 8480.76 8944.28 2002.17 o 5 3 1 21540.40 29208.13 3730.83 o 6 3 1 3623.57 1973.69 1728.59 o 7 3 1 17771.18 26255.09 2960.68 o 8 3 1 67290.59 72865.81 4692.19 o 9 3 1 8798.37 8014.37 2075.95 o 10 3 1 560.83 -1852.99 2495.61 o 11 3 1 22808.43 25569.91 4019.35 o 12 3 1 20.27 -1834.15 3069.58 o 13 3 1 8213.40 3312.18 3728.60 o 14 3 1 6440.77 5483.23 5152.18 o 15 3 1 29768.20 17304.70 6381.27 o 16 3 1 584.70 -2455.00 5078.48 o 17 3 1 13767.92 9208.94 6508.62 o 18 3 1 1124.33 1078.83 5950.64 o -14 4 1 7236.09 7125.13 6532.02 o -13 4 1 158.95 -418.03 5074.73 o -12 4 1 20406.52 13495.89 6340.87 o -11 4 1 31169.01 26159.76 6375.44 o -10 4 1 28014.14 31747.42 7311.78 o -9 4 1 6.28 -971.99 2676.93 o -8 4 1 29494.01 39977.63 8848.08 o -7 4 1 2412.79 2899.19 2508.32 o -6 4 1 201255.06 219715.20 22363.23 o -5 4 1 60930.27 75846.84 11700.13 o -4 4 1 21890.75 28154.40 3451.20 o -3 4 1 2.64 -1512.53 2478.01 o -2 4 1 3802.89 4118.36 2688.22 o -1 4 1 14.86 199.15 2388.08 o 0 4 1 1733.50 -569.41 2501.91 o 1 4 1 8032.82 6590.29 3040.83 o 2 4 1 7413.46 7272.80 2951.97 o 3 4 1 9013.32 6285.60 2694.63 o 4 4 1 60738.68 69531.73 6889.34 o 5 4 1 33317.77 38680.13 3914.78 o 6 4 1 238562.16 232753.63 25771.44 o 7 4 1 3113.31 -572.55 2364.81 o 8 4 1 18401.31 26121.92 4829.67 o 9 4 1 21929.70 16692.28 5822.67 o 10 4 1 3261.75 -346.45 4067.00 o 11 4 1 70157.63 70451.91 13364.23 o 12 4 1 649.49 -2260.36 5024.87 o 13 4 1 11764.03 369.80 6197.96 o 14 4 1 14062.65 17350.19 7472.97 o -7 5 1 934.49 2088.03 4300.20 o -6 5 1 483.31 -805.29 3677.29 o -5 5 1 15267.44 18762.90 4830.41 o -4 5 1 208.58 -1036.60 3555.98 o -3 5 1 57512.43 72311.27 11102.93 o -2 5 1 5487.75 3316.26 3925.26 o -1 5 1 5312.41 1106.80 3714.49 o 0 5 1 964.74 -109.45 3471.78 o 1 5 1 24016.38 25765.46 4987.33 o 2 5 1 7200.84 5310.18 4040.79 o 3 5 1 52647.29 55418.66 11579.28 o 4 5 1 2452.02 272.94 3959.06 o 5 5 1 9370.12 10424.10 4374.86 o 6 5 1 3692.63 6865.71 4506.12 o -22 0 2 9107.94 26046.62 10917.57 o -21 0 2 1539.49 1863.62 7645.23 o -20 0 2 3149.58 2465.26 7219.68 o -19 0 2 3062.13 13507.56 7388.44 o -18 0 2 475.06 -2955.61 4384.51 o -17 0 2 65613.49 89295.59 9127.31 o -16 0 2 81868.23 84600.71 16339.67 o -15 0 2 19440.86 20974.73 4994.04 o -14 0 2 17616.37 23172.72 4946.61 o -13 0 2 4815.60 6665.35 3579.01 o -12 0 2 1047736.63 1087731.13 112734.19 o -11 0 2 28892.93 31269.87 4287.92 o -10 0 2 175461.80 189708.28 18100.56 o -9 0 2 12979.31 14412.84 3815.28 o -8 0 2 154645.50 161362.73 14149.55 o -7 0 2 10252.49 8090.76 2978.85 o -6 0 2 8110.56 12769.37 2365.20 o -5 0 2 14335.58 11416.49 2641.35 o 5 0 2 80437.68 71433.77 3081.57 o 6 0 2 2633.25 2414.01 3664.87 o 7 0 2 11149.24 13831.69 8936.56 o 8 0 2 714.86 -146.60 1533.45 o 9 0 2 38626.21 30363.18 15514.25 o 10 0 2 63011.14 55316.47 33313.99 o 11 0 2 108787.94 94009.24 53846.80 o 12 0 2 29015.63 29148.10 18317.01 o 13 0 2 25232.74 33016.79 4721.42 o 14 0 2 35188.39 52330.81 5830.87 o 15 0 2 19131.41 25342.71 4734.96 o 16 0 2 210721.33 224553.95 9269.32 o 17 0 2 1118.47 880.45 4761.76 o 18 0 2 65.39 -1460.08 5113.94 o 19 0 2 62370.34 100407.89 12502.38 o 20 0 2 48962.02 61110.51 11387.14 o 21 0 2 3103.25 4072.08 7747.95 o 22 0 2 11954.51 8408.29 8767.81 o -22 1 2 28056.50 23950.04 6235.54 o -21 1 2 27977.33 25611.97 5981.95 o -20 1 2 48099.94 69461.59 7397.64 o -19 1 2 14735.49 11221.92 4274.02 o -18 1 2 479.38 -300.97 3656.76 o -17 1 2 2826.00 257.89 3369.03 o -16 1 2 39753.45 54100.75 5599.86 o -15 1 2 78306.59 87877.69 5478.69 o -14 1 2 35203.00 48127.65 4817.34 o -13 1 2 105990.13 102046.28 5826.76 o -12 1 2 47727.55 60612.47 4811.61 o -11 1 2 8689.56 7081.86 2517.28 o -10 1 2 666.04 865.85 1408.09 o -9 1 2 246387.73 240233.27 16566.85 o -8 1 2 255829.22 227117.86 9855.01 o -7 1 2 49982.84 44796.01 3618.33 o -6 1 2 36960.60 34155.88 1864.17 o -5 1 2 7121.29 10616.30 1363.54 o -4 1 2 210.03 83.92 1042.31 o -3 1 2 173968.47 172769.08 8910.72 o -2 1 2 123.14 404.12 1260.30 o 2 1 2 251339.38 136164.05 75300.41 o 3 1 2 470307.50 444869.34 122764.09 o 4 1 2 46453.88 39885.30 7821.61 o 5 1 2 216776.58 186105.44 35224.83 o 6 1 2 871.97 1658.64 1168.19 o 7 1 2 37408.14 31309.45 6908.40 o 8 1 2 21543.98 23541.11 2580.83 o 9 1 2 6334.01 7268.14 1541.64 o 10 1 2 64.41 -699.24 1001.56 o 11 1 2 48222.63 50893.54 3805.37 o 12 1 2 541.22 -625.71 1882.11 o 13 1 2 17248.59 20174.19 4455.92 o 14 1 2 14462.74 17275.42 4862.05 o 15 1 2 11927.73 10463.52 5473.24 o 16 1 2 25260.39 36554.32 12034.42 o 17 1 2 31882.22 41284.41 5200.72 o 18 1 2 5547.02 5059.13 3626.41 o 19 1 2 49288.07 66694.84 7541.96 o 20 1 2 2545.20 4286.41 4363.21 o 21 1 2 248.71 -3607.96 4437.68 o -21 2 2 1338.97 -3868.49 5973.41 o -20 2 2 2574.70 3175.21 6129.66 o -19 2 2 2945.48 1473.52 5550.92 o -18 2 2 269.58 -1655.84 4977.90 o -17 2 2 51846.32 61078.94 11823.70 o -16 2 2 62004.13 73861.39 8883.17 o -15 2 2 13662.83 12499.40 4008.57 o -14 2 2 14397.01 12045.95 3702.96 o -13 2 2 3097.00 1939.95 2529.13 o -12 2 2 734848.38 617381.81 65676.02 o -11 2 2 15844.04 12215.87 3398.50 o -10 2 2 108064.59 108484.13 4030.80 o -9 2 2 7311.42 7647.75 1919.02 o -8 2 2 119647.69 107228.67 6764.51 o -7 2 2 1781.88 -6.99 1139.90 o -6 2 2 8520.69 9917.22 1551.27 o -5 2 2 7236.72 5367.63 1292.44 o -4 2 2 70154.16 78628.70 7034.02 o -3 2 2 750.42 -197.86 979.79 o -2 2 2 711.32 239.84 1048.11 o -1 2 2 752.93 -517.82 1011.08 o 0 2 2 12754.73 15061.46 4144.87 o 1 2 2 5924.89 3812.32 1365.11 o 2 2 2 3827.11 4197.54 1199.98 o 3 2 2 12812.42 12702.67 2510.82 o 4 2 2 22973.85 28104.88 3672.59 o 5 2 2 39666.86 38763.39 2562.68 o 6 2 2 4383.25 2535.12 1545.94 o 7 2 2 4253.94 3930.91 1558.74 o 8 2 2 373.02 -354.86 1558.54 o 9 2 2 30528.36 33521.34 3837.85 o 10 2 2 41972.82 48597.29 4211.17 o 11 2 2 77598.53 77156.25 4859.30 o 12 2 2 22864.64 26390.75 3971.48 o 13 2 2 16228.43 15478.40 4732.56 o 14 2 2 28979.08 20971.38 9486.84 o 15 2 2 13375.40 5855.06 4549.31 o 16 2 2 156114.64 108998.80 53901.83 o 17 2 2 466.51 -2021.83 4666.69 o 18 2 2 61.34 -3129.20 5018.32 o 19 2 2 45186.23 46045.95 8465.14 o 20 2 2 38535.13 37401.56 9853.69 o -18 3 2 41.79 -2901.17 5867.84 o 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