# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' MN3CR2GE3O12' _shelx_refln_list_code 4 _shelx_F_calc_maximum 983.42 _exptl_crystal_F_000 2520.00 _reflns_d_resolution_high 0.6508 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+3/4, x+1/4, -z+1/4' 'y+1/4, -x+1/4, z+3/4' '-y+3/4, -x+3/4, -z+3/4' '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+1/4, y+3/4, x+1/4' '-z+3/4, -y+3/4, -x+3/4' 'z+1/4, -y+1/4, x+3/4' 'z+3/4, y+1/4, -x+1/4' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' '-x+3/4, -z+3/4, -y+3/4' '-x+1/4, z+3/4, y+1/4' 'x+1/4, -z+1/4, y+3/4' 'x+3/4, z+1/4, -y+1/4' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1, -z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' '-y+3/4, x+5/4, z+3/4' 'y+5/4, x+3/4, -z+3/4' 'y+3/4, -x+3/4, z+5/4' '-y+5/4, -x+5/4, -z+5/4' 'y+1/2, z+1/2, x+1/2' '-y+1, -z+1/2, x+1' 'y+1, -z+1, -x+1/2' '-y+1/2, z+1, -x+1' '-z+3/4, y+5/4, x+3/4' '-z+5/4, -y+5/4, -x+5/4' 'z+3/4, -y+3/4, x+5/4' 'z+5/4, y+3/4, -x+3/4' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1, -y+1' '-z+1, -x+1/2, y+1' 'z+1, -x+1, -y+1/2' '-x+5/4, -z+5/4, -y+5/4' '-x+3/4, z+5/4, y+3/4' 'x+3/4, -z+3/4, y+5/4' 'x+5/4, z+3/4, -y+3/4' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-3/4, -x-1/4, z-1/4' '-y-1/4, x-1/4, -z-3/4' 'y-3/4, x-3/4, z-3/4' '-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-1/4, -y-3/4, -x-1/4' 'z-3/4, y-3/4, x-3/4' '-z-1/4, y-1/4, -x-3/4' '-z-3/4, -y-1/4, x-1/4' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z-1/2, x, -y-1/2' '-z-1/2, x-1/2, y' 'x-3/4, z-3/4, y-3/4' 'x-1/4, -z-3/4, -y-1/4' '-x-1/4, z-1/4, -y-3/4' '-x-3/4, -z-1/4, y-1/4' '-x+1/2, -y+1/2, -z+1/2' '-x, y, z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' 'y+1/4, -x-1/4, -z+1/4' '-y-1/4, -x+1/4, z+1/4' '-y+1/4, x+1/4, -z-1/4' 'y-1/4, x-1/4, z-1/4' '-y+1/2, -z+1/2, -x+1/2' 'y, z+1/2, -x' '-y, z, x+1/2' 'y+1/2, -z, x' 'z+1/4, -y-1/4, -x+1/4' 'z-1/4, y-1/4, x-1/4' '-z+1/4, y+1/4, -x-1/4' '-z-1/4, -y+1/4, x+1/4' '-z+1/2, -x+1/2, -y+1/2' 'z+1/2, -x, y' 'z, x+1/2, -y' '-z, x, y+1/2' 'x-1/4, z-1/4, y-1/4' 'x+1/4, -z-1/4, -y+1/4' '-x+1/4, z+1/4, -y-1/4' '-x-1/4, -z+1/4, y+1/4' _cell_length_a 12.0001 _cell_length_b 12.0001 _cell_length_c 12.0001 _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 1 2 4690.72 4548.07 83.22 o 0 2 2 1105.51 1090.91 106.33 o 1 2 3 6588.39 6870.30 74.99 o 2 3 3 47886.04 47857.67 736.98 o 0 0 4 524618.06 533226.81 17397.38 o 0 2 4 475809.81 461213.81 6039.91 o 2 2 4 249695.39 236976.80 3276.29 o 1 3 4 12254.00 13308.29 121.76 o 0 4 4 21916.28 23243.07 274.85 o 4 4 4 509247.88 503125.59 19936.13 o 1 2 5 1843.04 3367.77 42.17 o 2 3 5 665.73 1573.00 23.78 o 1 4 5 499.09 542.56 13.74 o 3 4 5 266.49 296.76 9.54 o 2 5 5 104.59 499.66 27.84 o 1 1 6 8618.93 11468.56 148.10 o 0 2 6 2516.74 3652.21 63.31 o 1 3 6 7696.23 7090.80 68.12 o 3 3 6 2422.99 2146.05 43.11 o 0 4 6 456506.66 469129.00 6854.47 o 2 4 6 326074.19 338588.31 4113.32 o 1 5 6 1918.31 1807.98 23.90 o 3 5 6 11120.96 10559.68 141.86 o 5 5 6 225.34 241.94 22.55 o 0 6 6 3790.11 3563.42 146.43 o 4 6 6 194873.61 191129.98 3930.26 o 1 2 7 2860.48 2694.87 34.57 o 2 3 7 11829.99 11136.79 121.54 o 1 4 7 3550.12 3740.80 48.76 o 3 4 7 1702.74 1709.12 31.86 o 2 5 7 9127.72 8467.79 103.55 o 4 5 7 5861.41 5484.90 80.00 o 1 6 7 14772.80 13932.76 169.53 o 3 6 7 2413.10 2257.26 38.49 o 5 6 7 65.50 164.23 17.34 o 2 7 7 656.86 644.63 22.63 o 6 7 7 8456.10 8034.13 150.46 o 0 0 8 967124.75 961540.56 41739.90 o 0 2 8 4958.92 5009.43 64.00 o 2 2 8 339.61 631.72 90.53 o 1 3 8 318.10 413.74 17.73 o 0 4 8 226428.63 228267.72 2861.34 o 2 4 8 234064.22 228998.27 2244.92 o 4 4 8 82.57 921.59 66.29 o 1 5 8 4597.46 4398.98 58.68 o 3 5 8 8687.35 8380.09 111.06 o 2 6 8 5084.46 4420.85 92.45 o 4 6 8 167851.36 166644.84 2099.15 o 6 6 8 3821.93 3225.48 93.56 o 1 7 8 619.60 693.02 21.93 o 3 7 8 558.08 517.15 20.63 o 5 7 8 168.88 144.11 13.21 o 0 8 8 612296.31 620256.63 19348.90 o 4 8 8 126857.04 129539.21 2932.92 o 8 8 8 419767.34 464598.00 19832.06 o 1 2 9 3276.69 2960.19 38.36 o 2 3 9 1119.20 1020.49 19.51 o 1 4 9 6111.66 6004.91 70.07 o 3 4 9 2186.97 2116.57 38.94 o 2 5 9 2684.21 2472.83 38.63 o 4 5 9 22.79 22.66 15.41 o 1 6 9 1038.88 1031.12 24.18 o 3 6 9 1588.68 1567.28 27.82 o 5 6 9 1201.16 1253.96 34.79 o 2 7 9 5429.93 5302.55 88.11 o 4 7 9 259.70 211.18 28.94 o 6 7 9 71.17 114.08 15.19 o 1 8 9 2516.34 2493.02 47.90 o 3 8 9 231.65 212.68 13.43 o 5 8 9 674.83 630.76 17.68 o 7 8 9 575.02 577.09 26.12 o 2 9 9 67.37 172.62 32.38 o 6 9 9 11363.67 11059.49 273.77 o 1 1 10 11706.23 10878.31 117.47 o 0 2 10 20214.58 19094.44 325.76 o 1 3 10 2552.13 2332.57 29.79 o 3 3 10 424.02 478.62 31.51 o 0 4 10 207874.63 209569.47 2593.33 o 2 4 10 160881.20 165363.84 1939.52 o 1 5 10 266.14 255.49 18.20 o 3 5 10 988.65 957.31 26.36 o 5 5 10 2488.24 2319.83 115.49 o 0 6 10 6553.15 6059.26 124.04 o 2 6 10 2354.67 2523.10 57.74 o 4 6 10 112136.83 111739.53 1231.50 o 1 7 10 141.13 229.52 26.54 o 3 7 10 1065.67 1092.09 32.18 o 5 7 10 3208.87 3175.25 52.55 o 7 7 10 2806.75 2907.92 78.81 o 0 8 10 578.18 894.42 67.49 o 2 8 10 371.39 500.66 38.35 o 4 8 10 139794.64 140555.42 1973.37 o 6 8 10 162.10 248.29 25.85 o 1 9 10 1420.08 1414.45 31.19 o 3 9 10 2949.61 2924.96 58.44 o 5 9 10 3740.94 3642.81 68.95 o 7 9 10 816.60 921.18 37.95 o 9 9 10 166.15 249.03 43.24 o 0 10 10 4761.99 4743.33 128.01 o 4 10 10 97206.02 98627.12 2684.40 o 8 10 10 514.89 724.99 61.37 o 1 2 11 775.42 785.04 23.43 o 2 3 11 2851.17 2670.89 39.64 o 1 4 11 1481.47 1363.63 26.24 o 3 4 11 504.18 463.32 18.64 o 2 5 11 2898.94 2731.11 37.46 o 4 5 11 2.90 -5.11 15.00 o 1 6 11 2701.30 2646.88 45.96 o 3 6 11 611.94 578.28 25.19 o 5 6 11 1326.66 1293.90 29.10 o 2 7 11 519.69 495.54 21.37 o 4 7 11 2991.60 2773.39 48.53 o 6 7 11 2248.02 2214.94 40.53 o 1 8 11 552.55 514.30 23.92 o 3 8 11 268.49 224.43 24.38 o 5 8 11 1833.99 1783.66 46.85 o 7 8 11 781.88 792.06 29.87 o 2 9 11 975.73 989.12 32.48 o 4 9 11 423.03 394.70 25.52 o 6 9 11 4760.60 4712.08 118.24 o 8 9 11 46.89 27.07 31.23 o 1 10 11 1633.36 1707.56 38.93 o 3 10 11 2818.21 2662.66 51.28 o 5 10 11 2914.33 2877.80 47.59 o 7 10 11 796.91 838.84 35.88 o 9 10 11 71.98 94.00 48.27 o 2 11 11 2044.85 1930.57 77.65 o 6 11 11 2939.54 3089.99 128.33 o 0 0 12 82241.70 81960.16 2230.34 o 0 2 12 149648.64 153326.67 2107.43 o 2 2 12 164201.33 168183.52 2641.71 o 1 3 12 1908.18 1787.72 27.41 o 0 4 12 253.31 418.21 40.51 o 2 4 12 202.33 387.09 42.35 o 4 4 12 121787.38 119202.73 1482.87 o 1 5 12 100.83 113.81 17.47 o 3 5 12 1522.26 1431.80 33.11 o 0 6 12 103953.35 103127.88 1431.69 o 2 6 12 86947.32 86362.80 976.65 o 4 6 12 566.83 844.24 61.99 o 6 6 12 83831.15 82086.45 1686.43 o 1 7 12 0.63 -13.30 25.21 o 3 7 12 2375.42 2286.21 56.52 o 5 7 12 117.28 137.51 24.40 o 0 8 12 79777.39 82506.09 1686.46 o 2 8 12 106956.23 106510.58 1660.75 o 4 8 12 1906.56 2246.43 113.19 o 6 8 12 93842.30 90606.79 1730.74 o 8 8 12 64124.81 61418.70 1711.70 o 1 9 12 295.57 256.81 30.17 o 3 9 12 674.34 603.90 31.02 o 5 9 12 342.68 367.76 30.50 o 7 9 12 505.46 540.42 36.03 o 0 10 12 72280.73 71181.37 1310.93 o 2 10 12 78263.64 75873.91 872.42 o 4 10 12 0.54 285.45 71.65 o 6 10 12 70258.28 68553.72 1609.02 o 8 10 12 51818.86 50364.99 1338.03 o 1 11 12 2289.13 2199.36 46.05 o 3 11 12 37.68 87.61 35.72 o 5 11 12 55.65 60.44 51.50 o 7 11 12 0.11 67.35 38.49 o 0 12 12 1045.93 894.32 91.38 o 4 12 12 81081.99 79804.20 2267.18 o 1 2 13 6170.35 6110.37 68.21 o 2 3 13 591.16 642.87 18.26 o 1 4 13 22.86 56.81 21.67 o 3 4 13 675.15 619.54 20.48 o 2 5 13 8252.86 8083.95 98.40 o 4 5 13 430.14 403.49 21.90 o 1 6 13 2471.54 2398.79 40.35 o 3 6 13 4274.37 4250.15 54.76 o 5 6 13 676.56 716.54 33.02 o 2 7 13 641.83 701.13 25.64 o 4 7 13 512.13 605.90 25.69 o 6 7 13 1005.11 965.72 38.92 o 1 8 13 391.34 401.00 27.61 o 3 8 13 949.07 948.54 33.70 o 5 8 13 501.86 467.48 45.27 o 7 8 13 866.15 945.20 43.15 o 2 9 13 1698.95 1638.33 61.15 o 4 9 13 574.93 530.51 34.46 o 6 9 13 555.24 522.62 39.07 o 8 9 13 243.80 232.66 51.60 o 1 10 13 429.39 519.27 35.81 o 3 10 13 1079.38 1207.00 43.87 o 5 10 13 800.28 922.99 42.38 o 7 10 13 1522.47 1554.20 70.29 o 2 11 13 249.23 325.45 35.43 o 4 11 13 1056.62 1032.44 50.39 o 6 11 13 2838.18 2936.24 84.04 o 1 12 13 97.97 119.76 46.21 o 3 12 13 631.63 647.34 46.74 o 5 12 13 132.83 144.92 45.92 o 1 1 14 1186.39 1158.26 55.57 o 0 2 14 58.07 435.14 88.09 o 1 3 14 105.89 121.94 19.97 o 3 3 14 937.85 897.77 46.00 o 0 4 14 87463.63 89093.73 1407.10 o 2 4 14 100686.13 102318.83 1177.76 o 1 5 14 5758.73 5817.06 85.32 o 3 5 14 681.59 816.76 38.99 o 5 5 14 3335.81 3327.20 112.51 o 0 6 14 869.38 1066.25 58.36 o 2 6 14 393.45 735.65 57.21 o 4 6 14 62423.52 62345.75 798.06 o 1 7 14 477.63 525.05 30.23 o 3 7 14 612.30 576.82 30.21 o 5 7 14 969.84 941.87 39.79 o 7 7 14 411.56 363.48 100.53 o 0 8 14 1046.93 1538.55 156.02 o 2 8 14 1200.34 1353.26 43.62 o 4 8 14 69596.18 69519.97 951.98 o 6 8 14 58.11 561.26 136.60 o 1 9 14 1531.22 1609.46 45.68 o 3 9 14 373.12 463.91 38.12 o 5 9 14 147.99 219.54 39.65 o 7 9 14 3137.91 3088.01 73.38 o 0 10 14 252.83 306.15 83.87 o 2 10 14 125.16 329.80 57.05 o 4 10 14 45599.06 46226.30 766.74 o 6 10 14 938.03 952.17 54.19 o 1 11 14 440.11 432.13 38.60 o 3 11 14 2257.51 2367.41 61.57 o 0 12 14 58250.98 58676.61 994.19 o 1 2 15 229.99 269.91 25.89 o 2 3 15 63.45 110.72 29.68 o 1 4 15 2.77 -0.78 26.23 o 3 4 15 47.11 30.36 29.37 o 2 5 15 1643.56 1805.42 52.33 o 4 5 15 836.16 783.33 38.59 o 1 6 15 2386.31 2524.20 114.83 o 3 6 15 396.13 502.68 64.98 o 5 6 15 1823.70 1914.48 58.27 o 2 7 15 422.45 437.77 32.80 o 4 7 15 11.35 14.12 28.73 o 6 7 15 178.09 211.25 44.43 o 1 8 15 2430.91 2400.07 82.27 o 3 8 15 106.28 148.88 41.33 o 5 8 15 548.21 564.72 46.23 o 7 8 15 384.64 372.55 46.51 o 2 9 15 2014.90 2131.51 68.69 o 4 9 15 523.64 437.69 43.76 o 1 10 15 208.34 314.36 44.41 o 3 10 15 577.48 600.66 45.29 o 0 0 16 226648.84 239156.48 5885.73 o 0 2 16 709.61 1293.92 155.05 o 2 2 16 2843.79 2873.45 71.09 o 1 3 16 124.61 115.88 31.24 o 0 4 16 63979.76 62431.16 1294.13 o 2 4 16 87126.06 87665.18 1278.47 o 4 4 16 41.14 156.14 59.07 o 1 5 16 314.05 259.70 36.68 o 3 5 16 15.79 5.17 39.22 o 0 6 16 857.38 746.86 77.62 o 2 6 16 850.18 1072.90 97.17 o 4 6 16 62047.09 60619.75 1354.72 o 6 6 16 198.20 402.29 74.05 o 1 7 16 330.38 357.18 51.05 o 3 7 16 498.21 481.74 48.74 o 5 7 16 240.54 233.23 51.34 o 0 8 16 252890.02 263273.94 9962.31 o 2 8 16 795.03 987.92 92.56 o 4 8 16 55418.59 55237.41 1397.23 o 1 9 16 183.81 225.34 49.79 o 1 2 17 2254.44 2354.81 60.78 o 2 3 17 854.47 921.44 48.42 o 1 4 17 370.04 286.80 40.75 o 3 4 17 652.14 614.59 47.29 o 2 5 17 1679.62 1731.21 61.87 o 4 5 17 1182.94 1136.91 57.83 o 1 6 17 1615.30 1640.32 63.87 o 3 6 17 723.55 804.95 65.93 o 1 1 18 670.54 751.43 73.01 o 0 2 18 41.38 227.59 132.21 o 1 3 18 159.93 213.21 44.23 o 0 4 18 31092.96 31347.30 839.53 o