ࡱ> q` bjbjqPqP4 ::{zzzzzzz^}bbbb nDb&(((((($hLzLzzaڴڴڴzz&ڴ&ڴڴzzڴ vҮb.ڴ w0ڴù:ùڴùzڴ@ڴLLд RZzzzzzz Observed and calculated structure factors for allochalcoselite # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_new _shelx_title ' c2m in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 932.89 _exptl_crystal_F_000 1892.00 _reflns_d_resolution_high 0.7511 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 38212.79 33813.00 726.52 o 4 0 0 6401.27 5179.12 205.19 o 6 0 0 11185.70 11384.29 475.23 o 8 0 0 1125.26 1776.74 268.16 o 10 0 0 17359.50 17211.78 520.66 o 12 0 0 27639.55 27347.16 1317.89 o 14 0 0 147181.39 155748.61 5502.63 o 16 0 0 19496.91 21387.02 1220.57 o 18 0 0 10684.59 12366.05 1118.14 o 1 1 0 1217.78 1196.03 81.48 o 3 1 0 9795.29 13102.84 610.68 o 5 1 0 52498.80 55175.81 939.95 o 7 1 0 143427.52 146413.72 3801.20 o 9 1 0 51788.88 47930.47 1736.00 o 11 1 0 887.16 1380.09 243.20 o 13 1 0 22608.15 23431.50 583.44 o 15 1 0 24127.14 24723.46 722.56 o 17 1 0 321.78 251.04 568.27 o 19 1 0 181.42 -213.61 976.81 o 21 1 0 16774.65 16251.52 1508.04 o 0 2 0 853560.88 1023363.19 31328.24 o 2 2 0 70279.50 69417.55 1136.70 o 4 2 0 17664.34 16308.10 255.08 o 6 2 0 8697.23 8578.04 372.39 o 8 2 0 88790.13 94944.36 3300.49 o 10 2 0 11461.66 11661.18 359.80 o 12 2 0 65588.71 64965.34 891.63 o 14 2 0 100317.54 101212.71 2292.33 o 16 2 0 11133.54 11709.35 796.29 o 18 2 0 10813.27 10846.19 868.82 o 20 2 0 19325.00 20894.60 1599.35 o 1 3 0 69.16 361.75 167.10 o 3 3 0 13298.84 13922.64 265.21 o 5 3 0 29616.84 28027.12 521.23 o 7 3 0 81738.77 84044.98 2055.16 o 9 3 0 33747.57 32998.73 612.82 o 11 3 0 47.17 -114.06 373.30 o 13 3 0 23495.91 23542.75 787.15 o 15 3 0 19491.23 19617.75 801.44 o 17 3 0 283.37 1086.42 675.98 o 19 3 0 104.12 -97.52 769.18 o 0 4 0 870284.56 970421.50 41523.86 o 2 4 0 6146.93 5438.92 278.08 o 4 4 0 3963.86 4031.86 252.81 o 6 4 0 12583.48 12454.38 612.55 o 8 4 0 162.09 236.74 299.97 o 10 4 0 8450.42 9427.14 553.17 o 12 4 0 15911.23 17274.85 733.11 o 14 4 0 72339.67 70647.65 3832.66 o 16 4 0 8451.43 9253.49 783.98 o 18 4 0 6980.32 7182.86 931.85 o 1 5 0 711.03 590.57 330.26 o 3 5 0 3428.80 2606.89 378.95 o 5 5 0 18909.19 19739.80 632.12 o 7 5 0 39710.60 41338.33 878.36 o 9 5 0 19341.29 20256.51 744.58 o 11 5 0 1051.49 1818.24 508.35 o 13 5 0 8782.98 9486.61 707.37 o 15 5 0 9749.36 10319.95 837.30 o 17 5 0 546.39 145.18 1547.22 o 0 6 0 132966.81 131174.73 2716.61 o 2 6 0 20525.61 20931.91 907.50 o 4 6 0 9874.34 9720.60 1220.79 o 6 6 0 1203.26 1451.80 484.22 o 8 6 0 12479.47 12648.29 879.18 o 10 6 0 803.22 1187.42 686.87 o 12 6 0 22919.13 23482.79 1199.44 o 14 6 0 22918.59 25023.85 1886.63 o 1 7 0 50.06 478.21 689.86 o 3 7 0 4955.69 5024.71 763.13 o 5 7 0 5714.73 5462.30 1181.32 o 7 7 0 14913.53 16043.63 1044.43 o 9 7 0 6552.48 6417.84 979.29 o 11 7 0 67.97 58.07 1360.45 o 0 8 0 89053.20 95801.95 3002.37 o 2 8 0 117.62 -397.52 904.02 o -18 0 1 1719.53 813.23 815.31 o -16 0 1 49857.97 52958.61 1244.46 o -14 0 1 727.15 940.87 397.28 o -12 0 1 51896.12 54696.57 924.57 o -10 0 1 22375.39 22085.60 561.66 o -8 0 1 863.45 431.49 234.24 o -6 0 1 141515.00 142838.33 5599.85 o -4 0 1 53936.93 54066.82 3512.90 o -2 0 1 40244.30 28713.05 2647.30 o 0 0 1 16729.61 5631.26 171.30 o 2 0 1 2876.23 1972.61 133.85 o 4 0 1 9465.28 9247.08 447.84 o 6 0 1 58234.86 53658.96 2608.58 o 8 0 1 18043.09 16370.06 461.00 o 10 0 1 125452.05 131877.28 1324.67 o 12 0 1 4438.30 4437.70 461.74 o 14 0 1 15255.29 16686.53 739.54 o 16 0 1 27376.99 28440.12 1418.56 o 18 0 1 2032.66 2570.50 883.81 o -21 1 1 28842.79 31181.54 1767.86 o -19 1 1 17468.46 17305.40 967.56 o -17 1 1 5107.28 6006.92 664.28 o -15 1 1 36840.89 37887.92 761.69 o -13 1 1 5116.24 5252.91 311.75 o -11 1 1 47179.02 47774.54 1345.52 o -9 1 1 6110.06 7383.22 323.92 o -7 1 1 240450.36 235424.45 7749.54 o -5 1 1 8495.85 9449.15 190.88 o -3 1 1 4513.21 3260.32 338.34 o -1 1 1 8472.98 7630.14 209.50 o 1 1 1 125932.18 127331.45 4627.22 o 3 1 1 335430.19 360607.53 7449.45 o 5 1 1 83873.73 88833.02 3152.69 o 7 1 1 22557.96 23415.05 450.84 o 9 1 1 90611.60 84869.35 2085.59 o 11 1 1 8825.40 9230.01 349.48 o 13 1 1 7210.46 7883.67 474.88 o 15 1 1 59645.07 64000.31 1719.57 o 17 1 1 11632.96 12684.04 815.70 o 19 1 1 240.06 -87.10 983.04 o -20 2 1 3071.91 3879.68 817.96 o -18 2 1 20033.09 20606.04 1005.27 o -16 2 1 3513.80 3534.97 536.03 o -14 2 1 23028.36 23418.21 768.65 o -12 2 1 681.62 845.07 276.44 o -10 2 1 155870.44 157060.52 2751.81 o -8 2 1 39277.80 41949.39 1193.95 o -6 2 1 42833.61 43889.06 446.46 o -4 2 1 76117.29 75325.70 1894.94 o -2 2 1 14737.54 12766.59 519.70 o 0 2 1 9106.36 8540.30 343.79 o 2 2 1 18362.29 13675.10 1489.56 o 4 2 1 30393.74 28443.27 490.56 o 6 2 1 8295.84 8293.89 242.63 o 8 2 1 115534.17 115681.52 4149.91 o 10 2 1 5268.25 5203.08 337.03 o 12 2 1 15765.07 16802.32 605.00 o 14 2 1 225.18 339.38 492.75 o 16 2 1 679.43 82.64 576.88 o 18 2 1 38241.26 39189.63 1859.21 o 20 2 1 3629.32 5190.14 852.30 o -19 3 1 14022.86 16028.08 1049.16 o -17 3 1 2487.13 2535.77 599.59 o -15 3 1 29445.43 29781.94 928.71 o -13 3 1 4188.07 3752.28 490.97 o -11 3 1 37145.76 37708.32 744.86 o -9 3 1 10909.25 11563.89 448.66 o -7 3 1 106960.73 104185.98 2727.52 o -5 3 1 3219.52 3403.50 188.34 o -3 3 1 9633.38 9725.13 344.63 o -1 3 1 440.32 724.95 204.59 o 1 3 1 86794.63 87037.06 976.06 o 3 3 1 148849.16 146349.98 1204.67 o 5 3 1 45500.33 46283.81 851.66 o 7 3 1 20214.50 20542.82 723.31 o 9 3 1 64164.57 63574.82 1294.63 o 11 3 1 2992.21 2895.42 438.57 o 13 3 1 5168.66 4701.48 520.78 o 15 3 1 36011.62 36251.49 1234.31 o 17 3 1 11405.72 11810.71 1160.77 o 19 3 1 75.17 1294.09 1142.69 o -18 4 1 420.04 325.40 672.33 o -16 4 1 28838.26 29428.98 1039.65 o -14 4 1 210.62 -392.75 502.00 o -12 4 1 27656.36 27763.63 860.17 o -10 4 1 13080.37 13130.87 602.87 o -8 4 1 255.49 423.48 300.19 o -6 4 1 56947.65 54339.37 1168.88 o -4 4 1 23298.19 23450.35 572.19 o -2 4 1 18284.20 18385.64 495.33 o 0 4 1 7342.04 8049.85 309.25 o 2 4 1 1455.64 1486.15 232.82 o 4 4 1 2585.04 3306.07 235.33 o 6 4 1 34100.52 32884.71 607.51 o 8 4 1 7717.51 7866.31 496.21 o 10 4 1 55963.39 54415.77 1082.06 o 12 4 1 1657.02 1890.50 534.59 o 14 4 1 8384.77 8022.89 675.07 o 16 4 1 16913.37 16697.27 1082.09 o -17 5 1 3041.68 2201.54 1435.87 o -15 5 1 10157.97 10310.86 797.40 o -13 5 1 2184.72 2385.44 589.95 o -11 5 1 15563.29 15948.45 733.85 o -9 5 1 7343.35 7449.53 676.17 o -7 5 1 68701.95 67729.30 1098.08 o -5 5 1 2674.35 2967.51 419.34 o -3 5 1 71.19 257.43 334.41 o -1 5 1 2003.78 2337.80 308.59 o 1 5 1 20084.05 20365.65 1079.33 o 3 5 1 96891.52 91765.35 2435.48 o 5 5 1 30735.84 30635.57 739.53 o 7 5 1 772.58 560.44 407.07 o 9 5 1 24463.37 24174.86 833.56 o 11 5 1 1520.39 1981.68 553.38 o 13 5 1 3112.47 4028.42 648.61 o 15 5 1 23297.40 23743.21 1047.58 o -14 6 1 8780.58 9083.03 1000.83 o -12 6 1 349.33 871.86 781.40 o -10 6 1 35270.67 36770.53 1343.04 o -8 6 1 7055.71 7017.06 1085.17 o -6 6 1 6835.89 7425.30 877.33 o -4 6 1 23010.12 23363.06 776.41 o -2 6 1 5803.74 6037.87 638.32 o 0 6 1 2729.48 2334.81 713.84 o 2 6 1 3595.51 4082.51 481.14 o 4 6 1 8068.65 8667.14 577.58 o 6 6 1 3264.29 2941.21 619.04 o 8 6 1 23267.78 24255.44 1206.43 o 10 6 1 2582.25 2137.21 605.79 o 12 6 1 6211.69 6401.83 752.76 o -11 7 1 7974.05 8683.09 1528.52 o -9 7 1 8233.07 9064.55 1329.28 o -7 7 1 13822.40 14708.94 1501.25 o -5 7 1 240.14 -21.89 706.22 o -3 7 1 872.80 769.57 707.67 o -1 7 1 12.80 -185.33 694.34 o 1 7 1 10195.29 10641.57 843.36 o 3 7 1 27245.58 29425.43 1169.46 o 5 7 1 11647.99 12863.74 1292.82 o 7 7 1 1576.88 2147.92 876.45 o 9 7 1 12679.49 11872.68 1078.94 o -4 8 1 4563.75 4124.05 1384.37 o -2 8 1 4157.98 4157.24 983.73 o 0 8 1 1562.48 1515.03 857.91 o -18 0 2 53029.18 55672.16 1856.02 o -16 0 2 9333.86 9647.71 674.53 o -14 0 2 17456.96 16893.30 849.69 o -12 0 2 1912.35 2352.85 360.26 o -10 0 2 13731.58 13157.23 565.66 o -8 0 2 122602.72 123525.63 1123.75 o -6 0 2 395176.13 393471.69 8991.12 o -4 0 2 52637.75 46952.50 855.13 o -2 0 2 23980.65 28003.22 663.32 o 0 0 2 46758.27 35237.15 10335.74 o 2 0 2 90475.27 62697.71 20845.11 o 4 0 2 11648.31 12415.07 359.80 o 6 0 2 4534.63 5718.02 280.04 o 8 0 2 284160.41 310380.16 4225.23 o 10 0 2 8226.32 8323.05 437.42 o 12 0 2 7893.58 8454.54 569.19 o 14 0 2 7519.52 7654.29 606.64 o 16 0 2 31531.93 34139.20 1573.99 o 18 0 2 94.00 -346.34 860.65 o -21 1 2 12623.03 13916.90 1338.68 o -19 1 2 8974.77 9640.63 794.50 o -17 1 2 17817.93 17672.51 863.50 o -15 1 2 7703.29 8201.63 446.41 o -13 1 2 64834.34 59927.88 2227.35 o -11 1 2 49206.95 45850.64 2396.30 o -9 1 2 25680.03 22983.68 652.91 o -7 1 2 1437.52 1656.40 158.55 o -5 1 2 6000.24 4694.90 370.21 o -3 1 2 23265.87 18938.78 1055.54 o -1 1 2 24246.73 23462.37 606.84 o 1 1 2 17698.08 17111.93 255.16 o 3 1 2 19360.48 21664.85 631.07 o 5 1 2 543.80 1086.12 136.03 o 7 1 2 50451.38 51267.76 1103.72 o 9 1 2 114236.58 121050.26 2522.72 o 11 1 2 9636.46 10075.48 429.93 o 13 1 2 122.77 -173.55 352.37 o 15 1 2 691.15 747.53 417.60 o 17 1 2 166.44 152.25 577.00 o 19 1 2 2558.45 3240.84 1056.07 o -20 2 2 8113.16 8928.68 890.60 o -18 2 2 54484.67 52419.46 2337.05 o -16 2 2 3425.33 3256.68 514.43 o -14 2 2 26632.37 26963.97 801.37 o -12 2 2 26628.98 26123.96 625.05 o -10 2 2 132844.75 128604.27 1866.81 o -8 2 2 973.50 940.97 187.77 o -6 2 2 110272.76 95335.19 9688.69 o -4 2 2 171639.56 122168.16 25982.76 o -2 2 2 79449.44 73297.69 2431.02 o 0 2 2 125867.27 127506.57 732.62 o 2 2 2 410088.97 423777.09 6960.65 o 4 2 2 67343.38 62856.21 1499.65 o 6 2 2 57304.56 47429.61 4311.55 o 8 2 2 58930.17 59843.47 1287.45 o 10 2 2 10798.15 11151.24 473.77 o 12 2 2 25432.17 26245.64 637.44 o 14 2 2 4804.50 4784.98 618.00 o 16 2 2 28211.99 30433.47 1150.55 o 18 2 2 118.26 -110.60 728.67 o -19 3 2 8108.70 7728.40 870.88 o -17 3 2 16038.59 16181.46 948.53 o -15 3 2 7666.46 8190.59 604.71 o -13 3 2 54331.34 53156.20 1077.87 o -11 3 2 24047.20 24717.07 615.02 o -9 3 2 17381.65 18218.55 658.73 o -7 3 2 1812.99 2332.54 195.11 o -5 3 2 2467.47 2794.80 186.91 o -3 3 2 22753.99 23832.55 548.30 o -1 3 2 15170.51 16698.87 435.58 o 1 3 2 17340.26 16430.49 531.64 o 3 3 2 10135.44 9832.70 472.89 o 5 3 2 928.42 1030.98 189.20 o 7 3 2 30862.79 30366.12 553.99 o 9 3 2 73098.56 73057.16 2277.73 o 11 3 2 12113.69 11439.28 581.35 o 13 3 2 143.27 -92.25 459.54 o 15 3 2 265.25 318.61 631.33 o 17 3 2 531.33 758.30 772.77 o -18 4 2 30339.32 31356.78 1102.59 o -16 4 2 6588.67 6548.64 676.33 o -14 4 2 5417.72 5456.49 582.33 o -12 4 2 350.93 397.28 424.60 o -10 4 2 6481.66 6198.31 419.80 o -8 4 2 31143.76 31977.19 737.51 o -6 4 2 177640.28 174818.03 3934.90 o -4 4 2 18390.24 18194.38 567.44 o -2 4 2 8480.15 8047.84 439.22 o 0 4 2 19536.09 21176.46 685.55 o 2 4 2 26183.30 25914.06 969.84 o 4 4 2 541.05 589.89 218.04 o 6 4 2 2836.22 2324.39 296.78 o 8 4 2 116843.22 111609.08 1431.02 o 10 4 2 2369.58 2364.18 453.04 o 12 4 2 4947.67 5216.63 558.65 o 14 4 2 6763.35 6601.87 674.07 o 16 4 2 15090.05 14395.24 1049.12 o -17 5 2 5611.64 4366.92 767.83 o -15 5 2 4051.21 4013.79 1065.74 o -13 5 2 19760.13 19752.67 1040.13 o -11 5 2 22367.65 22559.14 1028.53 o -9 5 2 6862.89 7423.71 546.66 o -7 5 2 650.60 302.72 396.29 o -5 5 2 1924.84 2325.74 391.77 o -3 5 2 5899.83 5846.46 428.14 o -1 5 2 15988.48 16077.59 546.90 o 1 5 2 5126.99 4767.95 412.75 o 3 5 2 12183.88 11783.17 437.66 o 5 5 2 38.93 -219.28 371.93 o 7 5 2 17340.06 18360.04 711.14 o 9 5 2 38626.06 37567.84 979.15 o 11 5 2 2815.08 3004.51 591.85 o 13 5 2 687.43 782.73 637.52 o 15 5 2 256.47 -271.68 1254.72 o -14 6 2 6181.90 7901.91 1098.30 o -12 6 2 5737.05 6817.69 889.26 o -10 6 2 23633.15 23241.38 1093.12 o -8 6 2 1190.77 1856.77 662.44 o -6 6 2 22978.45 22974.15 786.90 o -4 6 2 53413.70 53582.40 1802.51 o -2 6 2 11108.66 11848.10 749.55 o 0 6 2 5661.50 5833.99 635.15 o 2 6 2 61472.96 63301.63 1129.24 o 4 6 2 14397.87 15209.09 840.66 o 6 6 2 21890.57 20264.53 956.54 o 8 6 2 16291.03 15134.79 768.96 o 10 6 2 2301.22 2673.14 542.21 o 12 6 2 9984.88 9884.81 856.44 o -11 7 2 4653.14 4425.12 1401.01 o -9 7 2 3873.29 3341.94 890.00 o -7 7 2 355.47 556.96 1381.26 o -5 7 2 113.87 620.69 695.59 o -3 7 2 5870.07 5885.68 818.40 o -1 7 2 4993.70 5836.08 811.73 o 1 7 2 4976.63 5687.18 747.49 o 3 7 2 2350.79 2309.23 952.32 o 5 7 2 360.89 442.54 729.36 o 7 7 2 7187.73 6682.48 942.61 o 9 7 2 13627.94 14261.29 1604.91 o -4 8 2 2554.14 3487.95 990.92 o -2 8 2 1558.69 1964.93 917.43 o 0 8 2 4724.44 3743.72 931.29 o -18 0 3 11570.28 10938.72 747.40 o -16 0 3 12127.27 12879.31 977.14 o -14 0 3 22321.65 23198.97 1528.07 o -12 0 3 65329.21 65113.73 1625.50 o -10 0 3 49124.82 45555.79 749.96 o -8 0 3 243636.70 249104.56 6077.57 o -6 0 3 2132.83 1683.65 190.48 o -4 0 3 1216.18 1226.93 429.74 o -2 0 3 7128.76 9930.56 265.10 o 0 0 3 10525.49 13098.91 562.26 o 2 0 3 26818.51 20624.69 7568.39 o 4 0 3 81394.95 80773.44 816.72 o 6 0 3 5781.33 6786.56 406.44 o 8 0 3 2275.60 1747.64 294.66 o 10 0 3 139544.56 146821.39 1765.02 o 12 0 3 49735.14 49964.96 1613.45 o 14 0 3 12994.86 12595.50 1071.12 o 16 0 3 5035.30 5335.18 963.24 o 18 0 3 3529.23 4380.74 1008.54 o -21 1 3 8993.13 9528.20 1190.33 o -19 1 3 1367.24 1126.27 614.48 o -17 1 3 14452.03 15035.44 878.52 o -15 1 3 30196.14 30636.12 1317.40 o -13 1 3 38654.78 36920.11 1783.22 o -11 1 3 71.22 -18.68 214.61 o -9 1 3 37479.64 32204.39 1467.35 o -7 1 3 81819.88 77160.80 2072.01 o -5 1 3 4279.53 4201.40 288.06 o -3 1 3 51045.26 58136.03 2155.89 o -1 1 3 192823.94 208734.33 5067.03 o 1 1 3 5492.53 5567.50 770.28 o 3 1 3 104812.62 113997.15 5615.22 o 5 1 3 74705.25 81665.33 1830.99 o 7 1 3 32390.07 32271.82 644.26 o 9 1 3 20075.03 20089.68 604.38 o 11 1 3 9689.06 9321.36 485.91 o 13 1 3 12081.71 12275.04 581.84 o 15 1 3 16096.48 16661.26 705.29 o 17 1 3 57381.44 57604.35 2423.75 o 19 1 3 2953.08 3413.25 1147.43 o -22 2 3 10477.27 11188.63 1015.72 o -20 2 3 11114.14 11601.60 903.54 o -18 2 3 8569.18 9113.26 692.68 o -16 2 3 67394.19 67138.92 1261.41 o -14 2 3 14.18 90.40 366.77 o -12 2 3 2026.31 1896.97 339.83 o -10 2 3 207901.80 207125.86 3342.06 o -8 2 3 48944.78 49356.22 992.06 o -6 2 3 3936.39 3577.82 297.07 o -4 2 3 4785.36 3884.41 334.97 o -2 2 3 2816.50 3743.50 190.19 o 0 2 3 2624.80 2752.43 198.11 o 2 2 3 66277.45 66383.88 1013.20 o 4 2 3 21587.84 17930.21 1332.74 o 6 2 3 6382.61 6201.02 363.29 o 8 2 3 27933.80 28767.15 554.26 o 10 2 3 11543.96 12194.09 543.74 o 12 2 3 139192.53 143991.28 2679.14 o 14 2 3 237.49 464.08 430.87 o 16 2 3 2624.55 2911.97 691.26 o 18 2 3 6154.14 6158.40 868.72 o -21 3 3 7149.29 8752.46 975.01 o -19 3 3 1049.42 1231.35 626.00 o -17 3 3 7933.57 7758.30 647.56 o -15 3 3 28414.49 27720.31 874.17 o -13 3 3 29416.27 29789.80 722.41 o -11 3 3 180.45 -37.48 316.67 o -9 3 3 29128.72 29010.84 1298.13 o -7 3 3 65862.02 66447.36 1903.26 o -5 3 3 7874.40 7441.91 355.56 o -3 3 3 54590.00 55038.53 1047.67 o -1 3 3 100314.76 96211.38 3504.52 o 1 3 3 5293.77 5640.30 227.08 o 3 3 3 51225.24 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