# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CaFerron in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 669.97 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8087 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.3260 _cell_length_b 6.9580 _cell_length_c 19.2190 _cell_angle_alpha 90.000 _cell_angle_beta 117.190 _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 3 0 0 5.85 76.75 61.66 o 4 0 0 23340.15 22439.41 348.21 o 5 0 0 740.12 903.42 70.85 o 6 0 0 55507.78 57021.77 1079.90 o 7 0 0 6753.22 6937.57 158.08 o 8 0 0 1235.18 1175.15 89.48 o 9 0 0 2268.69 2392.13 111.50 o 10 0 0 97076.98 96772.80 1260.55 o 11 0 0 939.79 1225.71 123.32 o 12 0 0 2656.35 2728.79 137.87 o 13 0 0 3201.96 3118.49 148.14 o 14 0 0 46071.65 46151.31 597.93 o 15 0 0 764.32 1152.01 175.25 o 16 0 0 647.34 562.23 135.72 o 17 0 0 2181.56 2763.34 312.64 o 18 0 0 1182.67 787.04 185.50 o 19 0 0 60.29 148.49 137.21 o 20 0 0 10322.24 10459.89 475.24 o 21 0 0 3609.69 4403.92 397.36 o 22 0 0 306.55 345.52 403.44 o 1 1 0 473.09 99.96 54.76 o 2 1 0 5653.34 4308.13 346.80 o 3 1 0 26797.33 26555.07 367.70 o 4 1 0 1316.43 1291.90 61.66 o 5 1 0 107.23 113.70 32.72 o 6 1 0 707.32 649.45 54.70 o 7 1 0 24396.45 23814.28 244.62 o 8 1 0 2734.37 2745.40 74.16 o 9 1 0 13248.70 15334.87 126.15 o 10 1 0 1542.71 1548.94 65.02 o 11 1 0 3218.75 3418.81 90.96 o 12 1 0 1930.48 1853.37 93.23 o 13 1 0 6500.02 6609.34 132.56 o 14 1 0 3409.55 3462.90 140.54 o 15 1 0 793.41 931.08 121.42 o 16 1 0 2265.90 2099.87 147.14 o 17 1 0 2180.94 2030.00 143.58 o 18 1 0 77.37 273.80 106.99 o 19 1 0 316.41 246.52 122.84 o 20 1 0 833.88 940.71 171.13 o 21 1 0 2466.78 2686.18 307.50 o 22 1 0 441.06 382.31 203.73 o 0 2 0 2335.29 2302.83 66.57 o 1 2 0 4337.53 4793.28 60.92 o 2 2 0 1086.00 1319.71 50.61 o 3 2 0 1351.78 1366.37 54.20 o 4 2 0 13025.22 12618.78 170.22 o 5 2 0 19668.29 19120.77 246.10 o 6 2 0 8188.96 7971.56 114.30 o 7 2 0 2668.89 2899.32 78.44 o 8 2 0 9951.93 9604.79 151.55 o 9 2 0 7824.93 7340.95 165.07 o 10 2 0 6823.49 6549.42 173.21 o 11 2 0 9.77 187.92 51.35 o 12 2 0 866.97 873.64 97.75 o 13 2 0 1350.23 1311.29 103.15 o 14 2 0 4882.54 4993.14 209.04 o 15 2 0 2102.89 1960.49 124.04 o 16 2 0 133.75 216.17 73.13 o 17 2 0 281.49 296.94 93.19 o 18 2 0 1286.79 1284.04 140.31 o 19 2 0 2203.99 2175.69 187.25 o 20 2 0 1335.61 1319.42 166.99 o 21 2 0 714.48 320.02 171.79 o 1 3 0 10612.22 10363.75 96.57 o 2 3 0 528.52 558.51 45.56 o 3 3 0 31289.71 31385.16 260.13 o 4 3 0 294.70 248.54 49.47 o 5 3 0 25.53 150.26 45.46 o 6 3 0 3418.05 3809.79 100.87 o 7 3 0 67184.75 68006.98 1124.19 o 8 3 0 157.54 178.46 49.03 o 9 3 0 4932.17 5096.58 120.38 o 10 3 0 1971.95 2081.94 106.80 o 11 3 0 1921.30 1982.35 116.67 o 12 3 0 1102.38 1066.42 113.18 o 13 3 0 13470.98 13695.09 225.86 o 14 3 0 6589.79 6189.82 179.26 o 15 3 0 3733.80 3773.11 174.13 o 16 3 0 0.28 245.71 87.13 o 17 3 0 6925.10 6799.86 227.02 o 18 3 0 719.47 595.76 146.14 o 19 3 0 442.32 418.52 215.34 o 20 3 0 559.98 411.51 152.36 o 0 4 0 82150.67 84110.84 560.67 o 1 4 0 42895.32 44637.57 256.51 o 2 4 0 339.00 380.42 57.54 o 3 4 0 1960.88 1783.17 80.02 o 4 4 0 1114.95 1060.31 69.49 o 5 4 0 9428.26 9918.75 151.35 o 6 4 0 6678.17 6696.63 133.50 o 7 4 0 1757.85 1746.79 97.42 o 8 4 0 1037.64 1021.41 79.71 o 9 4 0 5536.23 5608.38 184.72 o 10 4 0 2972.06 2660.54 155.86 o 11 4 0 12155.05 12494.84 274.56 o 12 4 0 254.28 294.30 99.74 o 13 4 0 4950.44 4923.21 190.14 o 14 4 0 3439.76 3335.25 184.42 o 15 4 0 2973.63 3031.45 185.49 o 16 4 0 97.35 325.16 106.57 o 17 4 0 195.76 207.73 97.95 o 18 4 0 901.78 801.99 153.55 o 19 4 0 1057.28 965.46 211.34 o 1 5 0 353.79 316.61 56.24 o 2 5 0 13973.47 13776.83 163.96 o 3 5 0 267.93 290.39 60.13 o 4 5 0 805.89 760.26 87.28 o 5 5 0 31.03 209.09 54.84 o 6 5 0 1370.11 1322.69 99.14 o 7 5 0 677.84 612.01 100.05 o 8 5 0 5207.34 4955.69 180.74 o 9 5 0 70.74 197.63 74.71 o 10 5 0 1521.05 1423.48 134.88 o 11 5 0 1724.47 1710.44 148.49 o 12 5 0 8671.43 9033.16 264.28 o 13 5 0 1.32 347.25 102.55 o 14 5 0 47.51 320.60 117.99 o 15 5 0 120.23 329.74 110.85 o 16 5 0 2586.42 2718.57 233.73 o 17 5 0 843.52 808.74 165.36 o 18 5 0 806.41 610.54 156.83 o 0 6 0 4510.86 3924.71 181.37 o 1 6 0 1779.09 1706.11 114.30 o 2 6 0 47.83 219.29 64.01 o 3 6 0 195.84 342.56 76.57 o 4 6 0 22.36 212.31 66.96 o 5 6 0 7.91 205.70 78.39 o 6 6 0 828.97 553.54 121.63 o 7 6 0 396.40 384.62 114.22 o 8 6 0 225.81 172.53 96.11 o 9 6 0 10.28 240.32 90.44 o 10 6 0 398.49 243.71 109.36 o 11 6 0 801.43 802.42 148.55 o 12 6 0 433.29 549.49 133.00 o 13 6 0 10.19 233.33 109.56 o 14 6 0 798.95 626.77 158.60 o 15 6 0 14.22 346.49 136.36 o 16 6 0 190.80 483.23 159.21 o 1 7 0 557.61 647.90 101.02 o 2 7 0 517.38 517.09 136.74 o 3 7 0 16.68 422.39 149.87 o 4 7 0 3777.90 3973.48 248.41 o 5 7 0 218.12 502.06 123.65 o 6 7 0 3127.00 3357.01 207.29 o 7 7 0 475.53 494.20 132.01 o 8 7 0 1101.32 1508.86 168.70 o 9 7 0 656.84 804.90 147.25 o 10 7 0 1704.26 1674.83 203.03 o 11 7 0 18.97 258.61 122.63 o 12 7 0 6.78 295.60 138.23 o 13 7 0 2491.27 1963.27 230.98 o 0 8 0 4034.17 3265.58 499.86 o 1 8 0 4622.65 4078.71 352.08 o 2 8 0 397.41 335.98 159.77 o 3 8 0 778.68 1014.82 204.52 o 4 8 0 221.00 461.65 182.29 o 5 8 0 1313.13 1036.66 207.91 o 6 8 0 1244.82 1900.84 342.94 o 7 8 0 5.25 220.97 130.86 o 8 8 0 54.30 313.81 159.04 o -22 1 1 2123.68 1783.09 387.94 o -21 1 1 646.83 620.69 225.64 o -20 1 1 7210.32 7160.47 281.34 o -19 1 1 1207.20 1079.80 145.58 o -18 1 1 1279.47 1003.08 127.14 o -17 1 1 1879.20 1909.53 149.88 o -16 1 1 6093.75 6072.54 189.44 o -15 1 1 59.40 240.73 71.02 o -14 1 1 12170.62 12274.75 166.76 o -13 1 1 9628.79 9890.75 148.38 o -12 1 1 14517.99 14129.98 144.55 o -11 1 1 718.43 754.66 59.18 o -10 1 1 6200.74 5611.12 96.04 o -9 1 1 332.80 280.68 43.45 o -8 1 1 11056.49 11771.96 114.51 o -7 1 1 27066.78 25992.02 247.84 o -6 1 1 39551.64 37645.71 539.18 o -5 1 1 28993.86 27776.37 481.91 o -4 1 1 1272.39 1263.88 57.90 o -3 1 1 24446.21 23745.69 292.18 o -2 1 1 39350.29 32554.48 3533.58 o -1 1 1 199.94 71.06 28.87 o 0 1 1 27322.21 6604.62 533.30 o 1 1 1 34440.73 25512.16 3111.01 o 2 1 1 36773.93 36551.45 432.40 o 3 1 1 14614.30 14959.40 272.61 o 4 1 1 10231.27 10193.94 161.04 o 5 1 1 37083.00 37801.32 326.79 o 6 1 1 136.96 238.24 50.77 o 7 1 1 32093.23 30675.97 218.54 o 8 1 1 26122.86 26577.18 160.96 o 9 1 1 34681.94 35841.93 296.90 o 10 1 1 410.70 580.24 54.68 o 11 1 1 13782.02 14030.50 156.30 o 12 1 1 4749.58 4747.95 115.81 o 13 1 1 876.60 1037.70 113.63 o 14 1 1 1496.31 1394.43 138.39 o 15 1 1 17335.91 17957.96 289.06 o 16 1 1 732.43 797.13 117.35 o 17 1 1 2940.94 2762.54 167.28 o 18 1 1 390.24 396.28 119.09 o 19 1 1 6395.38 6416.86 312.72 o 20 1 1 194.82 255.91 104.58 o 21 1 1 4166.42 3911.28 260.03 o -22 2 1 448.89 368.75 191.11 o -21 2 1 9368.76 9755.27 360.61 o -20 2 1 873.54 703.86 146.12 o -19 2 1 5453.59 5268.96 256.86 o -18 2 1 1529.88 1244.99 158.54 o -17 2 1 1884.50 1946.18 142.14 o -16 2 1 63.29 165.60 65.98 o -15 2 1 1426.59 1324.75 118.57 o -14 2 1 2712.60 2785.50 137.71 o -13 2 1 9957.23 9992.40 194.97 o -12 2 1 12743.86 12599.09 196.57 o -11 2 1 3187.70 3123.87 106.75 o -10 2 1 3571.35 3191.64 119.61 o -9 2 1 6537.03 6770.11 107.99 o -8 2 1 11027.21 11237.16 173.29 o -7 2 1 53562.39 52571.11 485.68 o -6 2 1 15622.09 16208.42 224.67 o -5 2 1 16905.96 17172.06 186.38 o -4 2 1 569.62 660.79 58.16 o -3 2 1 43234.74 43654.91 315.81 o -2 2 1 97629.10 100615.80 774.65 o -1 2 1 26045.91 26169.01 154.02 o 0 2 1 208740.56 205071.94 1268.82 o 1 2 1 12376.73 12335.61 103.63 o 2 2 1 14716.94 13818.40 158.82 o 3 2 1 25666.67 24999.89 230.05 o 4 2 1 13305.80 14752.56 171.22 o 5 2 1 8875.41 9073.89 123.98 o 6 2 1 125.73 219.28 36.14 o 7 2 1 20637.42 21180.77 387.75 o 8 2 1 31904.68 32351.59 600.94 o 9 2 1 691.61 745.20 58.46 o 10 2 1 1788.30 1975.34 95.44 o 11 2 1 748.95 628.84 82.32 o 12 2 1 18407.78 17797.52 246.11 o 13 2 1 3150.46 2864.29 135.00 o 14 2 1 18051.45 18705.45 309.25 o 15 2 1 1626.70 1610.36 117.99 o 16 2 1 16882.59 17003.48 278.91 o 17 2 1 156.36 359.04 104.91 o 18 2 1 195.98 337.26 97.06 o 19 2 1 2.65 326.73 107.93 o 20 2 1 2138.41 2329.16 272.98 o 21 2 1 483.61 430.11 139.82 o -21 3 1 1409.36 1341.50 222.00 o -20 3 1 16.49 247.37 118.34 o -19 3 1 2620.30 2481.68 210.65 o -18 3 1 159.04 269.75 96.93 o -17 3 1 2400.95 2264.31 170.32 o -16 3 1 640.52 787.43 130.66 o -15 3 1 4156.31 3947.93 179.80 o -14 3 1 5542.93 5425.80 187.97 o -13 3 1 1213.87 1237.01 104.44 o -12 3 1 1021.27 1008.28 100.48 o -11 3 1 2649.84 2633.51 101.91 o -10 3 1 337.91 385.47 57.10 o -9 3 1 350.54 374.04 60.26 o -8 3 1 9498.15 9128.52 153.72 o -7 3 1 5267.72 5444.99 115.19 o -6 3 1 4789.56 5252.97 116.68 o -5 3 1 16143.82 16713.30 169.93 o -4 3 1 3648.93 3243.40 87.09 o -3 3 1 16537.57 16457.92 172.72 o -2 3 1 9463.21 9322.95 93.32 o -1 3 1 191.85 400.25 40.23 o 0 3 1 17066.79 17591.71 112.16 o 1 3 1 3492.25 3890.21 75.99 o 2 3 1 8200.40 7830.57 110.69 o 3 3 1 12277.37 12287.58 145.00 o 4 3 1 3072.53 3101.95 75.65 o 5 3 1 1540.25 1595.21 73.14 o 6 3 1 7413.22 7239.23 117.54 o 7 3 1 2093.57 2139.07 86.11 o 8 3 1 732.60 760.63 78.99 o 9 3 1 12814.48 13127.67 195.66 o 10 3 1 3366.74 3133.86 129.31 o 11 3 1 387.12 501.80 104.21 o 12 3 1 3940.89 3605.06 149.89 o 13 3 1 1298.28 1348.85 121.98 o 14 3 1 2203.53 2050.81 136.49 o 15 3 1 257.23 468.08 102.05 o 16 3 1 4588.10 4351.62 194.22 o 17 3 1 574.64 491.24 127.84 o 18 3 1 2.38 354.31 126.76 o 19 3 1 1241.96 1400.18 178.26 o 20 3 1 411.19 587.62 159.19 o -20 4 1 2572.26 1897.30 234.25 o -19 4 1 2230.70 2322.76 209.62 o -18 4 1 205.24 324.83 124.42 o -17 4 1 563.34 633.52 143.43 o -16 4 1 55.40 265.63 101.03 o -15 4 1 624.68 845.13 154.67 o -14 4 1 2423.68 2165.05 167.53 o -13 4 1 4805.79 4630.22 185.25 o -12 4 1 930.96 889.61 125.90 o -11 4 1 99.49 174.84 70.54 o -10 4 1 8762.40 8994.04 186.63 o -9 4 1 7545.42 7781.60 159.77 o -8 4 1 312.85 340.29 63.68 o -7 4 1 260.72 322.00 65.87 o -6 4 1 10230.08 10255.41 156.31 o -5 4 1 9215.18 8689.47 142.40 o -4 4 1 213.45 312.13 54.67 o -3 4 1 257.60 277.30 47.64 o -2 4 1 85.51 162.72 38.67 o -1 4 1 489.51 589.72 54.79 o 0 4 1 14049.96 14013.25 132.88 o 1 4 1 2432.95 2198.27 84.01 o 2 4 1 1964.54 1827.25 86.63 o 3 4 1 1908.46 1675.35 83.22 o 4 4 1 10502.82 9935.38 139.42 o 5 4 1 8297.04 8122.50 127.52 o 6 4 1 1.53 183.07 51.06 o 7 4 1 1611.35 1582.17 90.48 o 8 4 1 4813.13 4719.91 171.67 o 9 4 1 1729.63 1494.19 139.13 o 10 4 1 1548.46 1454.61 133.91 o 11 4 1 58.99 230.64 79.19 o 12 4 1 1530.90 1416.69 151.91 o 13 4 1 149.30 194.54 102.47 o 14 4 1 4137.20 3939.97 208.88 o 15 4 1 3624.97 3556.09 195.49 o 16 4 1 234.62 446.01 120.57 o 17 4 1 1115.04 1142.50 148.79 o 18 4 1 1146.09 1233.00 302.54 o 19 4 1 481.59 341.57 161.20 o -18 5 1 186.42 382.33 138.93 o -17 5 1 0.81 177.80 135.66 o -16 5 1 770.05 642.93 153.56 o -15 5 1 710.85 947.15 168.38 o -14 5 1 5634.92 5504.74 280.24 o -13 5 1 1741.19 1961.44 181.89 o -12 5 1 958.17 740.00 117.59 o -11 5 1 4064.01 4202.55 201.43 o -10 5 1 106.42 235.61 97.78 o -9 5 1 689.31 768.52 107.79 o -8 5 1 2420.72 2588.85 129.13 o -7 5 1 14.34 162.62 63.06 o -6 5 1 5812.78 5553.66 145.76 o -5 5 1 5443.60 5437.13 137.77 o -4 5 1 4125.63 4270.48 118.93 o -3 5 1 1019.43 903.63 86.66 o -2 5 1 3080.58 2819.13 95.63 o -1 5 1 2605.93 2675.41 99.26 o 0 5 1 2908.65 3037.45 120.01 o 1 5 1 6066.96 5610.10 130.75 o 2 5 1 10.49 158.20 53.55 o 3 5 1 3151.70 3235.68 110.81 o 4 5 1 35.29 144.10 47.19 o 5 5 1 1544.37 1383.90 103.57 o 6 5 1 9388.54 9898.30 217.39 o 7 5 1 2597.02 2328.23 158.13 o 8 5 1 8476.34 8113.45 217.89 o 9 5 1 8031.20 7894.07 240.90 o 10 5 1 798.23 924.32 124.24 o 11 5 1 973.13 857.02 113.07 o 12 5 1 281.19 302.74 94.01 o 13 5 1 16.41 237.54 93.74 o 14 5 1 164.64 407.19 121.17 o 15 5 1 3565.89 3235.42 218.65 o 16 5 1 1820.22 1534.49 233.62 o 17 5 1 170.84 433.20 172.53 o -16 6 1 28.96 420.69 153.07 o -15 6 1 2570.48 2162.64 237.03 o -14 6 1 2782.21 3229.36 253.48 o -13 6 1 791.06 544.15 173.13 o -12 6 1 931.05 1031.09 180.59 o -11 6 1 2317.91 2317.64 202.44 o -10 6 1 148.33 310.37 106.76 o -9 6 1 39.13 237.06 95.10 o -8 6 1 4620.76 4964.55 240.33 o -7 6 1 4882.71 4732.29 209.77 o -6 6 1 2082.91 1814.62 150.80 o -5 6 1 194.93 258.81 89.44 o -4 6 1 11672.63 12575.92 223.34 o -3 6 1 191.78 221.53 69.31 o -2 6 1 1482.02 1438.51 116.39 o -1 6 1 34183.41 35557.83 282.69 o 0 6 1 2333.61 1854.97 116.33 o 1 6 1 537.70 530.36 92.88 o 2 6 1 2253.52 1984.68 113.31 o 3 6 1 6284.95 6513.76 179.42 o 4 6 1 281.84 407.03 88.66 o 5 6 1 360.37 544.82 133.15 o 6 6 1 1116.82 1149.79 128.88 o 7 6 1 516.71 782.95 133.75 o 8 6 1 2534.87 2603.64 189.03 o 9 6 1 10139.75 10439.47 281.43 o 10 6 1 6497.67 6645.60 255.09 o 11 6 1 99.97 225.98 112.07 o 12 6 1 83.05 202.84 93.28 o 13 6 1 4431.25 4508.23 241.73 o 14 6 1 623.34 385.90 155.43 o 15 6 1 36.19 314.37 133.62 o -13 7 1 1.03 158.38 134.62 o -12 7 1 1296.68 962.03 184.70 o -11 7 1 1280.27 975.88 201.80 o -10 7 1 82.65 296.97 128.73 o -9 7 1 119.72 256.23 126.59 o -8 7 1 535.31 610.13 136.90 o -7 7 1 1065.37 787.02 144.76 o -6 7 1 415.54 406.59 138.05 o -5 7 1 153.27 218.76 98.54 o -4 7 1 297.73 205.26 123.29 o -3 7 1 166.52 285.81 107.01 o -2 7 1 167.65 215.55 90.94 o -1 7 1 15.35 294.11 117.52 o 0 7 1 149.82 278.75 83.67 o 1 7 1 447.68 455.52 103.30 o 2 7 1 774.64 587.65 118.50 o 3 7 1 723.89 579.39 147.31 o 4 7 1 125.18 206.93 124.44 o 5 7 1 122.07 314.12 125.95 o 6 7 1 1001.38 869.79 152.34 o 7 7 1 610.34 405.11 129.85 o 8 7 1 290.25 283.54 113.43 o 9 7 1 15.17 261.06 116.97 o 10 7 1 15.40 230.91 105.44 o 11 7 1 522.96 481.56 137.49 o 12 7 1 70.76 314.25 129.02 o -8 8 1 203.35 470.62 164.08 o -7 8 1 979.25 1367.61 304.65 o -6 8 1 34.21 276.52 202.68 o -5 8 1 1.13 342.68 165.33 o -4 8 1 598.86 1298.86 338.87 o -3 8 1 123.70 463.82 328.45 o -2 8 1 202.07 281.87 172.21 o -1 8 1 2534.37 2549.58 327.41 o 0 8 1 267.70 249.05 136.93 o 1 8 1 196.98 412.60 168.28 o 2 8 1 1412.69 1498.50 245.06 o 3 8 1 1.99 206.51 164.50 o 4 8 1 150.47 263.89 160.47 o 5 8 1 86.98 363.01 189.02 o 6 8 1 0.42 378.50 170.15 o 7 8 1 18.26 364.81 128.09 o -23 0 2 695.81 825.83 336.24 o -22 0 2 1170.36 1404.79 279.82 o -21 0 2 550.61 452.52 151.82 o -20 0 2 285.10 460.28 226.57 o -19 0 2 15336.58 17274.63 672.96 o -18 0 2 1823.02 1744.65 171.12 o -17 0 2 456.10 250.91 100.36 o -16 0 2 93.43 572.18 133.36 o -15 0 2 47264.41 47790.73 486.07 o -14 0 2 198.73 213.76 75.74 o -13 0 2 4762.52 4805.89 159.73 o -12 0 2 1120.45 1249.79 155.23 o -11 0 2 31739.24 32403.63 369.47 o -10 0 2 0.00 139.67 58.63 o -9 0 2 12405.32 10937.16 168.17 o -8 0 2 10.05 121.36 52.07 o -7 0 2 97795.88 102577.30 783.53 o -6 0 2 948.80 1013.95 79.38 o -5 0 2 448865.22 403073.34 4192.52 o -4 0 2 731.27 741.30 64.99 o 2 0 2 19003.36 19310.95 519.54 o 3 0 2 964.83 998.79 56.44 o 4 0 2 21.49 115.02 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