# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_paderaite Swartberg, South Africa _shelx_title ' pade1m in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2151.67 _exptl_crystal_F_000 3233.94 _reflns_d_resolution_high 0.7498 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 17.5727 _cell_length_b 3.9426 _cell_length_c 28.4226 _cell_angle_alpha 90.000 _cell_angle_beta 105.525 _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 2 0 0 5085.33 4991.63 425.31 o 3 0 0 367.17 161.97 529.43 o 4 0 0 52188.45 60216.24 4092.24 o 5 0 0 609148.06 644666.75 58088.58 o 6 0 0 809.70 753.58 1117.40 o 7 0 0 258.73 177.15 1088.23 o 8 0 0 71695.84 77153.15 5621.89 o 9 0 0 34238.68 32898.29 3772.28 o 10 0 0 86773.30 95884.30 8858.51 o 11 0 0 8254.77 10579.24 2164.16 o 12 0 0 108316.54 109949.06 6641.65 o 13 0 0 1914.81 2971.66 2221.28 o 14 0 0 2505.65 2054.13 2886.55 o 15 0 0 4650.68 7560.73 3555.83 o 16 0 0 59408.21 55581.15 6226.28 o 17 0 0 131301.28 141287.39 9028.95 o 18 0 0 23321.08 19300.10 5068.23 o 19 0 0 914.68 3674.76 4924.61 o 20 0 0 3591.74 4479.55 5501.85 o 21 0 0 21118.46 22349.26 7028.61 o 1 1 0 1204.26 1142.12 337.07 o 2 1 0 555.29 527.17 345.93 o 3 1 0 386993.44 412220.44 12245.09 o 4 1 0 494.15 466.66 430.29 o 5 1 0 201165.33 210704.02 6819.43 o 6 1 0 654.94 756.55 405.09 o 7 1 0 84048.78 75196.35 3874.23 o 8 1 0 106243.98 93646.63 5598.66 o 9 1 0 1917.93 3083.65 814.45 o 10 1 0 485.48 971.91 1013.56 o 11 1 0 74695.48 82787.91 5547.82 o 12 1 0 7663.93 7794.49 1661.37 o 13 1 0 1609.06 1146.73 1422.47 o 14 1 0 83980.16 92020.61 7684.90 o 15 1 0 122180.16 129085.02 10602.44 o 16 1 0 1201.71 2551.86 2145.28 o 17 1 0 12728.15 10642.32 2920.13 o 18 1 0 273.00 1743.77 2581.17 o 19 1 0 21222.69 19694.30 4502.11 o 20 1 0 8383.36 8424.70 3927.78 o 21 1 0 1181.07 -1501.64 3494.58 o 0 2 0 4629673.50 4943077.50 480465.13 o 1 2 0 377.67 -196.16 523.78 o 2 2 0 4643.64 4598.79 695.24 o 3 2 0 887.59 1228.07 578.05 o 4 2 0 44100.48 46208.93 1784.25 o 5 2 0 397405.94 413004.06 13171.82 o 6 2 0 923.13 1192.07 578.17 o 7 2 0 5.68 919.54 605.34 o 8 2 0 51109.67 49251.17 2294.16 o 9 2 0 19509.40 20569.21 1697.57 o 10 2 0 61851.89 66277.55 3181.53 o 11 2 0 8217.16 9624.09 1633.10 o 12 2 0 88060.37 93073.31 5277.66 o 13 2 0 647.13 983.55 1486.37 o 14 2 0 1131.59 1866.79 1607.53 o 15 2 0 3232.18 3020.67 1879.76 o 16 2 0 42070.96 48385.51 4529.55 o 17 2 0 97634.85 106221.30 9238.83 o 18 2 0 18249.37 16786.82 3625.26 o 19 2 0 959.95 -2713.75 3094.96 o 20 2 0 2710.64 2586.19 3394.53 o 1 3 0 3871.01 4135.49 1189.55 o 2 3 0 3586.60 4228.56 1201.24 o 3 3 0 157560.91 177134.28 7998.95 o 4 3 0 433.11 630.46 1056.91 o 5 3 0 67734.65 73567.81 2930.49 o 6 3 0 186.96 1277.80 1257.45 o 7 3 0 38140.16 37695.72 3089.05 o 8 3 0 56326.79 60419.15 3751.72 o 9 3 0 1276.17 2048.27 1881.85 o 10 3 0 1099.48 1909.72 1953.39 o 11 3 0 31401.77 36920.02 3686.74 o 12 3 0 5997.43 6603.94 2457.64 o 13 3 0 1572.78 3233.65 2196.69 o 14 3 0 41283.22 41934.50 4248.91 o 15 3 0 79223.05 81236.57 7556.63 o 16 3 0 762.35 -988.75 3766.51 o 17 3 0 8011.55 8304.81 4399.21 o 18 3 0 198.61 -560.91 5277.03 o 0 4 0 1544118.75 1705151.25 133430.48 o 1 4 0 537.05 1941.28 1466.42 o 2 4 0 5901.15 4827.03 1745.80 o 3 4 0 2011.90 3380.82 1681.61 o 4 4 0 26469.34 24583.72 3147.57 o 5 4 0 158715.95 163142.94 13734.85 o 6 4 0 40.25 -617.91 1833.19 o 7 4 0 19.16 1038.24 1922.26 o 8 4 0 20508.87 22763.75 4291.67 o 9 4 0 5090.54 286.12 2944.07 o 10 4 0 30804.96 31550.85 5139.92 o 11 4 0 5000.69 5814.19 3865.43 o 12 4 0 45962.21 42574.43 6048.28 o 13 4 0 70.27 1358.13 3837.71 o 1 5 0 3134.01 3189.73 3807.27 o 2 5 0 3308.79 594.43 3617.22 o 3 5 0 48293.99 45762.05 12054.37 o 4 5 0 622.93 -1335.12 3129.44 o 5 5 0 12430.44 18111.92 6170.94 o 6 5 0 61.25 308.52 7690.44 o -22 0 1 1721.51 -8021.53 11520.61 o -21 0 1 5556.81 8263.38 5807.52 o -20 0 1 5401.36 10165.01 5937.73 o -19 0 1 857.76 244.71 3764.06 o -18 0 1 84888.05 78753.85 7518.45 o -17 0 1 461.14 2976.66 3284.52 o -16 0 1 537.92 1034.18 3119.17 o -15 0 1 28026.50 29970.46 4904.38 o -14 0 1 16406.30 16949.83 3888.60 o -13 0 1 768.64 1606.81 2179.32 o -12 0 1 52020.85 54273.31 7012.02 o -11 0 1 126518.55 137166.83 11166.50 o -10 0 1 130272.51 146147.36 14045.10 o -9 0 1 2446.56 2572.04 1483.56 o -8 0 1 203683.73 236628.97 22224.14 o -7 0 1 1294.05 736.62 1016.91 o -6 0 1 895310.88 1048734.88 70810.99 o -5 0 1 313197.84 306524.81 15861.29 o -4 0 1 95599.47 98229.65 4673.59 o -3 0 1 3621.92 3038.98 569.14 o -2 0 1 3533.31 3416.50 560.44 o 1 0 1 2376.68 1421.85 681.10 o 2 0 1 6320.98 7679.05 828.95 o 3 0 1 22597.36 20041.97 2692.84 o 4 0 1 287123.59 288315.72 31284.78 o 5 0 1 127770.68 122873.96 10351.99 o 6 0 1 1185543.88 1294064.50 120474.39 o 7 0 1 20058.03 20166.82 2057.32 o 8 0 1 83573.55 86258.66 7716.11 o 9 0 1 63935.16 63837.68 4774.19 o 10 0 1 17801.07 20966.29 2489.76 o 11 0 1 233125.53 230349.45 20143.88 o 12 0 1 202.46 679.24 1876.95 o 13 0 1 50320.06 44720.93 6830.38 o 14 0 1 29035.03 27786.70 4651.99 o 15 0 1 5426.68 2937.12 3300.22 o 16 0 1 5806.15 11352.42 4249.83 o 17 0 1 42550.93 44991.13 6205.21 o 18 0 1 29137.83 28208.51 5687.11 o 19 0 1 3665.80 2105.79 5179.66 o 20 0 1 27337.79 28762.61 11513.08 o 21 0 1 235.62 2010.66 5297.08 o -21 1 1 34112.04 33460.72 5683.98 o -20 1 1 51376.40 46793.20 11016.56 o -19 1 1 29095.64 33344.67 5050.90 o -18 1 1 9907.07 11820.84 2975.50 o -17 1 1 68780.44 73309.47 7410.54 o -16 1 1 3652.57 3568.51 2096.50 o -15 1 1 68053.38 73436.27 6558.82 o -14 1 1 67365.73 81310.06 7682.92 o -13 1 1 205540.42 229564.92 16401.40 o -12 1 1 29714.06 30284.91 2822.12 o -11 1 1 8561.61 9598.33 1446.23 o -10 1 1 393.84 -341.11 809.53 o -9 1 1 171681.80 153089.19 8756.85 o -8 1 1 40474.73 30854.40 2789.83 o -7 1 1 989.59 1382.27 628.10 o -6 1 1 192.83 2891.56 792.38 o -5 1 1 144317.22 140260.52 5197.97 o -4 1 1 5075.36 4991.12 505.56 o -3 1 1 490676.91 544883.94 17699.69 o -2 1 1 18160.48 17136.88 835.55 o -1 1 1 13437.84 14109.81 727.16 o 0 1 1 16205.90 14122.23 617.02 o 1 1 1 88730.80 87591.02 4112.71 o 2 1 1 99550.66 88841.16 4060.24 o 3 1 1 489746.50 517030.72 16483.00 o 4 1 1 31120.20 28139.89 920.09 o 5 1 1 50632.05 52878.66 1266.14 o 6 1 1 2357.75 3909.74 996.97 o 7 1 1 28091.84 29824.68 1355.00 o 8 1 1 139414.81 107717.20 13934.41 o 9 1 1 17724.00 18061.81 1192.64 o 10 1 1 3295.94 5277.89 1322.78 o 11 1 1 49021.86 56292.96 4481.00 o 12 1 1 167.52 -1050.44 1249.82 o 13 1 1 10915.03 12476.18 2033.85 o 14 1 1 8186.00 8311.81 2064.50 o 15 1 1 49970.20 55214.79 4873.38 o 16 1 1 2317.47 2291.16 2229.36 o 17 1 1 24259.91 28340.51 4034.62 o 18 1 1 2041.11 4268.20 2730.03 o 19 1 1 33084.21 37538.73 5302.96 o 20 1 1 11044.15 13068.98 4377.27 o 21 1 1 4695.22 2131.82 3638.58 o -20 2 1 4518.37 4466.25 3700.91 o -19 2 1 709.21 1318.53 2974.34 o -18 2 1 66006.48 58971.31 6757.20 o -17 2 1 312.54 249.38 2052.83 o -16 2 1 461.57 936.59 1862.52 o -15 2 1 22058.56 25863.14 2538.07 o -14 2 1 13581.48 17675.87 2175.93 o -13 2 1 276.52 163.53 1319.04 o -12 2 1 42142.32 47519.62 2617.10 o -11 2 1 81047.63 80742.05 2978.88 o -10 2 1 84940.91 84956.13 4050.41 o -9 2 1 1031.93 423.70 913.26 o -8 2 1 113215.66 121594.79 5843.24 o -7 2 1 3299.60 3361.20 705.67 o -6 2 1 532931.63 603148.44 20207.34 o -5 2 1 196430.48 196930.28 6932.26 o -4 2 1 60263.56 64182.43 2694.32 o -3 2 1 1317.70 1745.67 626.35 o -2 2 1 3400.39 2756.10 715.01 o -1 2 1 21.98 19.32 564.20 o 0 2 1 445.33 281.15 610.05 o 1 2 1 6380.98 4578.43 912.83 o 2 2 1 7868.48 7434.09 716.49 o 3 2 1 16291.62 16737.12 931.14 o 4 2 1 176505.59 187134.25 5923.11 o 5 2 1 89606.42 90418.83 2883.75 o 6 2 1 691051.06 751011.19 20863.35 o 7 2 1 9947.34 10248.49 884.37 o 8 2 1 55077.88 58139.62 2429.31 o 9 2 1 44794.80 45158.09 2366.01 o 10 2 1 10600.38 13332.48 1709.29 o 11 2 1 171008.19 182476.80 9472.41 o 12 2 1 98.49 -171.38 1404.18 o 13 2 1 31505.13 39052.89 2811.72 o 14 2 1 24111.63 25582.14 2541.91 o 15 2 1 3344.78 2073.90 1907.76 o 16 2 1 4916.79 2698.66 2041.69 o 17 2 1 29093.36 28453.89 3764.35 o 18 2 1 24926.50 21728.63 3911.14 o 19 2 1 2792.98 -1017.69 3480.08 o 20 2 1 21083.80 15705.43 5028.88 o -18 3 1 6224.67 5928.21 5690.08 o -17 3 1 41990.99 41679.74 5893.00 o -16 3 1 1638.41 3204.93 3842.71 o -15 3 1 40476.65 35792.06 5718.27 o -14 3 1 36495.17 41984.71 4876.46 o -13 3 1 109496.99 120547.51 8022.92 o -12 3 1 15105.52 18169.90 2923.32 o -11 3 1 2025.17 10.48 1726.34 o -10 3 1 1554.72 2010.78 1825.21 o -9 3 1 105792.80 114094.81 5260.14 o -8 3 1 18213.31 17893.27 2419.96 o -7 3 1 1165.86 36.98 1453.11 o -6 3 1 795.39 2561.67 1556.41 o -5 3 1 57654.50 63142.99 2831.62 o -4 3 1 1482.07 1067.18 1061.57 o -3 3 1 222010.11 255243.34 11784.70 o -2 3 1 14443.70 14213.36 1552.97 o -1 3 1 13071.98 15372.08 1574.07 o 0 3 1 5362.71 5863.37 1245.44 o 1 3 1 50678.82 51670.14 2313.12 o 2 3 1 32513.83 35446.97 2041.73 o 3 3 1 184716.08 204888.88 7190.24 o 4 3 1 9196.59 9322.54 1514.22 o 5 3 1 20495.09 23115.02 1983.82 o 6 3 1 3157.41 4082.71 1481.14 o 7 3 1 17890.71 18963.70 2547.13 o 8 3 1 72080.73 78645.16 5294.52 o 9 3 1 6908.29 8415.10 2791.51 o 10 3 1 1012.63 1127.58 1962.19 o 11 3 1 25181.69 31521.22 3474.75 o 12 3 1 12.35 2520.50 2312.88 o 13 3 1 6883.38 7116.32 2785.95 o 14 3 1 5912.17 7416.66 4082.97 o 15 3 1 26805.70 23696.99 5236.68 o 16 3 1 723.59 6838.06 3903.07 o 17 3 1 13584.48 9239.66 4441.43 o 18 3 1 1088.92 4206.48 5853.58 o -14 4 1 7235.92 4898.70 6674.58 o -13 4 1 95.88 3840.16 3831.70 o -12 4 1 20485.00 19407.10 4907.97 o -11 4 1 31910.63 26005.03 4959.22 o -10 4 1 32632.37 31898.88 5080.51 o -9 4 1 79.30 -1619.95 2985.01 o -8 4 1 31278.38 33851.07 4842.13 o -7 4 1 3562.79 4560.14 2213.05 o -6 4 1 209451.63 232223.27 19249.67 o -5 4 1 69025.38 69753.83 4385.61 o -4 4 1 27379.39 29632.62 3287.85 o -3 4 1 49.59 954.58 2238.55 o -2 4 1 5644.91 5560.50 1744.62 o -1 4 1 65.34 -1176.31 1219.21 o 0 4 1 960.15 516.63 1439.02 o 1 4 1 7774.42 8061.13 1879.07 o 2 4 1 6687.68 6677.68 1839.35 o 3 4 1 9844.23 10556.90 2192.71 o 4 4 1 67892.63 68207.73 5462.11 o 5 4 1 35716.20 38325.03 4290.62 o 6 4 1 254253.31 251863.78 18438.43 o 7 4 1 4035.64 2827.99 2253.37 o 8 4 1 19309.15 20326.35 4414.48 o 9 4 1 21004.36 21761.77 4584.99 o 10 4 1 3688.20 4439.56 3721.87 o 11 4 1 74776.84 81309.19 11932.16 o 12 4 1 142.22 122.11 3764.79 o 13 4 1 11472.24 12465.18 4877.46 o -6 5 1 993.47 1708.15 7570.04 o -5 5 1 18185.60 22285.91 5558.88 o -4 5 1 52.14 -2259.14 3090.77 o -3 5 1 65942.71 63623.82 14499.66 o -2 5 1 6444.17 5058.42 3973.68 o -1 5 1 8419.28 8399.31 4234.04 o 0 5 1 998.64 -1990.02 4522.21 o 1 5 1 25409.85 22722.06 5388.10 o 2 5 1 9292.49 8301.91 4230.43 o 3 5 1 54097.08 48403.75 6366.86 o 4 5 1 2609.32 2864.31 3648.92 o 5 5 1 7937.21 9465.78 5592.63 o 6 5 1 3200.20 7697.96 8826.70 o -22 0 2 7340.10 8117.86 6342.32 o -21 0 2 932.60 3185.69 5056.93 o -20 0 2 4771.84 1770.71 5204.48 o -19 0 2 2467.69 320.45 3957.29 o -18 0 2 925.35 2732.36 3806.95 o -17 0 2 63618.74 69561.36 13537.85 o -16 0 2 74095.68 78803.63 6729.28 o -15 0 2 18062.36 16540.45 4017.98 o -14 0 2 14207.24 20315.85 3368.59 o -13 0 2 4654.62 8303.48 2545.37 o -12 0 2 1025852.63 1120402.00 93073.88 o -11 0 2 26307.02 31701.38 4354.56 o -10 0 2 176340.95 199949.56 17794.68 o -9 0 2 8572.42 8830.31 1189.05 o -8 0 2 135102.45 150119.94 9050.55 o -7 0 2 7906.00 8229.59 1712.82 o -6 0 2 10497.11 9964.16 1282.73 o -5 0 2 14714.43 14049.53 1375.03 o -4 0 2 116964.61 125257.28 5332.28 o -3 0 2 833.33 874.70 281.83 o -2 0 2 3482.44 3623.29 478.95 o -1 0 2 871.80 921.28 247.65 o 0 0 2 15542.29 4307.60 1707.80 o 1 0 2 3562.70 2940.38 444.90 o 2 0 2 11617.42 13898.68 1128.45 o 3 0 2 22583.29 21177.44 1826.33 o 4 0 2 43913.21 44598.50 4008.97 o 5 0 2 71255.68 62037.23 5216.40 o 6 0 2 2858.50 2129.12 764.13 o 7 0 2 15223.33 12628.60 1811.33 o 8 0 2 845.36 1183.21 1362.16 o 9 0 2 38520.80 35281.93 4630.59 o 10 0 2 64722.66 63658.05 4917.26 o 11 0 2 112226.50 102996.77 6118.13 o 12 0 2 29671.06 30646.35 3246.92 o 13 0 2 25900.14 20671.73 4135.65 o 14 0 2 30074.92 29854.40 4845.32 o 15 0 2 17447.19 12206.38 4148.30 o 16 0 2 203087.48 197833.00 10289.70 o 17 0 2 1659.01 -2954.18 3233.42 o 18 0 2 81.62 -1527.74 3419.46 o 19 0 2 53886.62 57916.70 9091.90 o 20 0 2 42099.71 34440.47 10282.76 o 21 0 2 3847.54 2610.00 5315.87 o -21 1 2 23828.99 22880.41 5032.47 o -20 1 2 55982.26 54162.41 6094.51 o -19 1 2 16974.77 18164.07 3747.54 o -18 1 2 644.90 1698.62 2338.47 o -17 1 2 2307.07 1760.12 2062.94 o -16 1 2 39708.39 41413.55 5194.12 o -15 1 2 78435.01 91398.71 8782.28 o -14 1 2 34733.71 39952.44 2653.21 o -13 1 2 96169.38 105875.84 5691.37 o -12 1 2 43442.86 45808.62 4387.63 o -11 1 2 8009.86 9131.11 1578.07 o -10 1 2 499.16 517.85 1024.31 o -9 1 2 237216.70 220727.73 15361.92 o -8 1 2 244823.47 215837.08 8717.73 o -7 1 2 49160.34 45359.46 3350.37 o -6 1 2 33626.13 30878.06 4894.00 o -5 1 2 8963.90 8984.66 716.05 o -4 1 2 3.96 44.35 442.91 o -3 1 2 181659.08 189590.72 6953.48 o -2 1 2 35.38 90.96 363.45 o -1 1 2 962.93 1178.49 393.16 o 0 1 2 15727.87 12122.84 1309.57 o 1 1 2 46940.77 46952.85 1903.11 o 2 1 2 241354.39 192293.77 15507.11 o 3 1 2 479442.00 490826.06 17354.36 o 4 1 2 48168.65 47007.82 1382.16 o 5 1 2 201820.16 224739.55 5959.29 o 6 1 2 1299.11 4041.63 2349.79 o 7 1 2 37990.43 40540.27 1875.45 o 8 1 2 17760.43 17941.08 1358.22 o 9 1 2 6134.86 8206.87 1247.62 o 10 1 2 10.21 154.22 1149.05 o 11 1 2 46760.01 49308.04 4998.00 o 12 1 2 340.12 10.62 1413.11 o 13 1 2 14429.95 19124.23 2348.44 o 14 1 2 14178.25 14010.27 2434.59 o 15 1 2 11495.67 11894.84 2637.93 o 16 1 2 24935.18 30900.72 3674.48 o 17 1 2 26187.69 29900.48 3822.70 o 18 1 2 4678.31 5547.66 2754.28 o 19 1 2 37853.86 34475.56 5224.36 o 20 1 2 2271.63 3271.10 3649.93 o 21 1 2 277.83 -1768.66 3475.15 o -21 2 2 965.12 2302.62 5876.94 o -20 2 2 3953.60 2876.82 3410.89 o -19 2 2 2331.06 1781.30 2849.27 o -18 2 2 576.64 -2470.61 2554.42 o -17 2 2 50531.14 55484.38 4601.74 o -16 2 2 55999.88 60331.74 3762.13 o -15 2 2 13070.64 14688.23 2178.32 o -14 2 2 12016.81 13997.33 1947.95 o -13 2 2 3051.78 3195.19 1437.71 o -12 2 2 726164.19 752696.69 48408.07 o -11 2 2 15091.26 16491.30 1806.42 o -10 2 2 109808.50 113418.83 5934.29 o -9 2 2 5360.61 5885.47 1030.36 o -8 2 2 109176.39 113180.41 5117.94 o -7 2 2 912.03 1417.89 697.20 o -6 2 2 11266.10 12345.78 1083.79 o -5 2 2 8280.87 7682.97 893.43 o -4 2 2 67547.55 71665.57 2622.69 o -3 2 2 352.06 537.08 586.51 o -2 2 2 1020.09 699.04 638.14 o -1 2 2 1335.92 1431.20 572.76 o 0 2 2 13891.84 12770.27 1623.14 o 1 2 2 5179.33 5125.96 720.01 o 2 2 2 4245.01 4146.51 704.25 o 3 2 2 12353.75 12602.01 896.10 o 4 2 2 24855.99 25675.17 1102.24 o 5 2 2 35232.40 36518.84 1263.89 o 6 2 2 4440.37 4749.78 760.28 o 7 2 2 6435.22 5844.83 804.25 o 8 2 2 354.67 944.98 1062.96 o 9 2 2 30148.22 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