# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_(I) _shelx_title ' R-3 Cu(C6H5COO)2.CO(NH2)2 No.148' _shelx_refln_list_code 4 _shelx_F_calc_maximum 701.74 _exptl_crystal_F_000 3366.00 _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 2 0 285750.00 94777.18 410.11 x 0 3 0 102924.52 41998.53 2395.61 x -2 4 0 90824.69 153117.59 742.04 x -4 5 0 546.98 1594.50 192.10 o -1 5 0 21463.32 10937.45 1210.15 o -3 6 0 2098.62 -382.80 401.66 o 0 6 0 75450.92 110565.60 829.37 x -5 7 0 480.37 316.70 445.06 o -2 7 0 435.38 2362.68 259.32 o -7 8 0 2977.95 592.73 454.05 o -4 8 0 22874.08 21018.23 558.83 o -1 8 0 152441.72 198012.16 4507.21 x -6 9 0 6027.65 7189.98 333.41 o -3 9 0 575.56 -376.51 462.53 o 0 9 0 8139.91 3709.22 444.55 o -8 10 0 340.89 164.65 308.71 o -5 10 0 4690.71 3823.60 235.27 o -2 10 0 986.69 2899.82 518.64 o -10 11 0 14828.96 14640.27 392.64 o -7 11 0 8152.27 8094.92 753.26 o -4 11 0 16278.27 14012.36 703.87 o -1 11 0 34521.88 31494.03 987.88 o -9 12 0 15609.73 12997.43 410.11 o -6 12 0 2572.94 2745.43 333.41 o -3 12 0 36428.92 34645.42 689.64 o 0 12 0 9194.41 8025.59 629.77 o -11 13 0 12255.02 16594.20 1136.06 o -8 13 0 5226.71 5552.43 261.95 o -5 13 0 33101.80 31761.57 777.96 o -2 13 0 8767.86 7652.60 716.21 o -13 14 0 6622.06 7448.63 279.41 o -10 14 0 12214.88 12671.54 410.11 o -7 14 0 149408.08 164731.25 2914.25 o -4 14 0 1429.69 2240.93 617.43 o -1 14 0 56561.65 65739.51 986.57 o -12 15 0 551.53 -449.81 532.42 o -9 15 0 9830.45 7563.87 305.24 o -6 15 0 2628.64 1920.25 252.77 o -3 15 0 23.11 -127.25 654.47 o 0 15 0 905.37 1337.07 316.77 o -14 16 0 18379.46 17808.53 497.48 o -11 16 0 76992.75 72388.47 1457.12 o -8 16 0 14719.05 12960.66 815.00 o -5 16 0 18258.45 13211.43 419.85 o -2 16 0 5560.74 3770.41 287.75 o -16 17 0 5426.86 4979.26 322.72 o -13 17 0 269.74 -197.58 523.90 o -10 17 0 548.30 327.24 889.09 o -7 17 0 25846.11 27511.33 829.37 o -4 17 0 7.70 452.78 331.35 o -1 17 0 7402.39 6131.23 331.81 o -15 18 0 3779.68 3826.99 295.34 o -12 18 0 29326.09 28388.94 829.37 o -9 18 0 51344.07 51046.44 1741.14 o -6 18 0 3288.41 4112.70 691.52 o -3 18 0 11277.51 12190.09 384.20 o 0 18 0 4178.00 5330.15 432.20 o -17 19 0 1620.13 843.52 619.77 o -14 19 0 4966.77 4114.43 555.68 o -11 19 0 3815.04 3905.53 305.24 o -8 19 0 188.40 -188.86 1197.81 o -5 19 0 3169.05 2929.15 314.34 o -2 19 0 5540.03 6469.51 481.59 o -19 20 0 663.69 622.69 654.70 o -16 20 0 1909.33 882.36 672.17 o -13 20 0 23461.87 23059.18 637.24 o -10 20 0 2863.72 3091.16 312.89 o -7 20 0 8427.03 8474.15 357.68 o -4 20 0 4129.91 4295.22 314.34 o -1 20 0 1057.46 477.06 689.64 o -18 21 0 37.82 196.16 1136.06 o -15 21 0 6138.06 7279.33 365.49 o -12 21 0 6108.34 7350.65 432.20 o -9 21 0 1576.62 346.08 672.17 o -6 21 0 1296.15 542.70 680.40 o -3 21 0 6004.98 5674.02 349.27 o 0 21 0 12563.00 13853.19 504.38 o -20 22 0 7398.36 7158.95 410.11 o -17 22 0 15.66 -1300.50 689.64 < -14 22 0 277.62 50.98 753.26 o -11 22 0 15638.08 15084.07 549.89 o -8 22 0 21.74 -24.70 628.68 o -5 22 0 2010.98 1081.67 689.64 o -2 22 0 3090.46 1394.43 794.44 o -22 23 0 593.92 576.55 1321.29 o -19 23 0 9752.04 9456.88 400.52 o -16 23 0 1914.65 1563.75 417.42 o -13 23 0 165.98 -135.67 1333.64 o -10 23 0 1558.61 1087.51 423.86 o -7 23 0 5202.71 6112.74 366.73 o -4 23 0 9448.43 8992.23 493.94 o -1 23 0 2809.02 2513.83 1333.64 o -21 24 0 7.98 -622.54 755.90 o -18 24 0 573.18 1158.25 407.05 o -15 24 0 1741.33 2075.24 427.53 o -12 24 0 1805.28 2350.11 340.20 o -9 24 0 54.62 -25.63 689.64 o -6 24 0 20.39 -155.50 703.24 o -3 24 0 8.50 -251.91 742.04 o 0 24 0 2484.93 1474.65 811.91 o -23 25 0 5491.68 5290.76 716.21 o -20 25 0 1063.84 844.99 727.87 o -17 25 0 1783.85 1658.92 468.06 o -14 25 0 2300.63 1675.14 759.51 o -11 25 0 36.62 542.13 710.27 o -8 25 0 124.73 331.07 913.79 o -5 25 0 2225.46 1816.16 530.99 o -2 25 0 7423.86 6641.29 454.05 o -25 26 0 880.40 -1411.26 1543.56 o -22 26 0 1532.62 1597.98 794.44 o -19 26 0 1543.07 1975.76 449.67 o -16 26 0 5586.74 5588.52 384.20 o -13 26 0 423.00 497.25 1173.11 o -10 26 0 3540.78 4383.97 365.49 o -7 26 0 707.61 485.71 518.64 o -4 26 0 604.48 1315.68 766.01 o -1 26 0 2685.13 2832.56 1654.70 o -24 27 0 588.25 -295.38 871.08 o -21 27 0 5952.63 5283.18 427.59 o -18 27 0 339.72 -279.27 793.29 o -15 27 0 752.91 -1942.23 829.37 < -12 27 0 1570.70 2283.55 777.96 o -9 27 0 410.73 1131.47 750.32 o -6 27 0 32.64 -222.99 543.33 o -3 27 0 42.57 -253.34 846.84 o -23 28 0 772.55 1463.78 776.98 o -20 28 0 21.02 976.77 839.70 o -17 28 0 90.07 88.91 742.04 o -14 28 0 8167.17 7184.27 592.73 o -11 28 0 62.85 944.45 759.51 o -8 28 0 3344.18 4788.99 1271.90 o -5 28 0 1830.08 2666.87 538.17 o -22 29 0 43.38 204.75 1222.50 o -19 29 0 1132.79 583.15 852.05 o -16 29 0 2066.17 1830.40 493.93 o -13 29 0 1663.94 1361.16 493.93 o -10 29 0 474.34 489.45 469.98 o -7 29 0 96.29 609.83 787.56 o -21 30 0 2753.97 2599.58 740.91 o -18 30 0 2212.49 2232.24 536.31 o -15 30 0 86.09 -657.14 1568.26 o -12 30 0 4806.79 4357.47 462.53 o -9 30 0 963.83 1286.30 836.06 o -17 31 0 665.41 869.74 846.84 o -14 31 0 689.90 1414.60 846.84 o -1 1 1 40857.61 107565.30 1926.37 x -3 2 1 59026.41 76909.15 1234.85 o 0 2 1 457054.16 357929.81 3000.68 o -5 3 1 492438.06 452095.31 1615.30 o -2 3 1 8011.61 36392.73 392.64 o 1 3 1 45385.17 46049.66 815.00 o -7 4 1 54705.87 47923.57 637.24 o -4 4 1 127533.98 115063.20 3148.87 o -1 4 1 4022.40 102.79 322.72 o 2 4 1 212960.27 257091.36 3408.19 o -9 5 1 9265.95 8953.27 555.68 o -6 5 1 62279.43 60534.20 926.14 o -3 5 1 8001.89 33743.51 913.79 o 0 5 1 23987.05 29207.63 1333.64 o 3 5 1 16032.18 16757.82 654.47 o -11 6 1 9707.78 12646.16 1049.62 o -8 6 1 43340.54 40822.25 740.91 o -5 6 1 62185.05 36831.57 1358.34 o -2 6 1 18537.54 47779.05 611.22 o 1 6 1 60472.85 69201.73 3556.37 o 4 6 1 495.27 -168.69 462.53 o -13 7 1 41501.70 38533.99 750.32 o -10 7 1 188989.69 202735.94 1318.40 o -7 7 1 51035.17 74304.80 776.98 o -4 7 1 1403.49 7302.74 252.77 o -1 7 1 1156.77 2803.17 975.53 o 2 7 1 1609.06 1610.16 395.15 o 5 7 1 41994.93 34496.44 689.64 o -15 8 1 1258.55 1439.86 345.76 o -12 8 1 10467.20 14338.49 605.08 o -9 8 1 12392.30 15948.89 558.83 o -6 8 1 9217.50 15435.25 532.42 o -3 8 1 37680.06 29650.71 876.74 o 0 8 1 6594.49 8696.47 506.29 o 3 8 1 61.55 345.76 471.51 o 6 8 1 8465.70 8786.51 319.90 o -17 9 1 3818.72 3905.26 277.78 o -14 9 1 40796.08 42886.64 803.32 o -11 9 1 224293.77 225699.97 2123.94 o -8 9 1 12160.01 11236.33 518.64 o -5 9 1 39206.84 34349.11 1580.61 o -2 9 1 1418.47 1061.97 287.17 o 1 9 1 619.18 1194.90 321.06 o 4 9 1 4489.90 3404.24 252.77 o 7 9 1 68822.07 60454.76 1605.31 o -19 10 1 4660.83 4261.13 314.34 o -16 10 1 1115.31 685.85 532.42 o -13 10 1 47648.59 38991.78 776.98 o -10 10 1 17915.87 15674.63 1395.38 o -7 10 1 22348.75 26836.31 611.22 o -4 10 1 18.92 518.64 454.05 o -1 10 1 1289.81 168.69 462.53 o 2 10 1 27722.26 21334.44 637.24 o 5 10 1 675.59 959.74 311.37 o 8 10 1 23877.26 23321.12 666.82 o -21 11 1 2007.54 1420.08 646.15 o -18 11 1 16108.86 14589.47 470.54 o -15 11 1 712.84 -56.51 514.95 o -12 11 1 98109.28 97147.84 1082.73 o -9 11 1 37465.27 37439.40 715.36 o -6 11 1 1367.12 653.10 470.54 o -3 11 1 4336.43 5631.03 244.49 o 0 11 1 2711.30 2799.23 1061.97 o 3 11 1 30307.08 32806.23 2012.81 o 6 11 1 326.23 889.09 541.37 o 9 11 1 18322.58 18301.32 576.29 o -23 12 1 5030.64 5562.63 357.68 o -20 12 1 1937.67 1819.63 305.24 o -17 12 1 13977.62 11509.61 392.64 o -14 12 1 6531.24 6542.65 279.41 o -11 12 1 724.66 426.02 488.04 o -8 12 1 290.89 233.46 462.53 o -5 12 1 19645.31 14334.27 666.82 o -2 12 1 2952.22 2635.12 1037.27 o 1 12 1 13682.84 15796.71 445.06 o 4 12 1 55162.37 55468.96 1802.88 o 7 12 1 84.97 810.21 584.83 o 10 12 1 2191.55 1828.79 333.41 o -25 13 1 1021.91 1007.47 755.90 o -22 13 1 6375.88 4775.77 340.20 o -19 13 1 1098.47 1784.93 375.52 o -16 13 1 12950.98 11948.99 384.20 o -13 13 1 12908.00 13768.60 454.05 o -10 13 1 2554.09 2294.15 1037.27 o -7 13 1 28825.79 29387.52 697.88 o -4 13 1 2017.23 3240.04 261.95 o -1 13 1 2246.48 2408.09 244.49 o 2 13 1 531.32 152.71 523.03 o 5 13 1 31343.80 29417.93 871.08 o 8 13 1 198.72 513.44 839.70 o 11 13 1 18.25 -209.76 670.81 o -27 14 1 2782.27 2968.84 493.94 o -24 14 1 6601.92 6412.90 384.20 o -21 14 1 8976.53 9358.01 384.20 o -18 14 1 21.04 -461.24 619.77 o -15 14 1 5595.52 7464.85 305.24 o -12 14 1 2779.09 2548.39 271.67 o -9 14 1 91735.61 95281.08 1108.82 o -6 14 1 860.64 1065.42 326.55 o -3 14 1 3244.41 2418.97 270.26 o 0 14 1 39959.84 40232.59 845.76 o 3 14 1 1986.93 2043.57 296.88 o 6 14 1 43521.06 43867.07 1100.20 o 9 14 1 116.08 -129.26 672.17 o 12 14 1 3989.28 3468.87 384.20 o -29 15 1 1271.57 1631.36 794.44 o -26 15 1 3.07 1401.79 685.67 o -23 15 1 34.83 -577.29 695.92 o -20 15 1 4687.03 5097.14 349.27 o -17 15 1 1654.22 695.81 666.82 o -14 15 1 7.60 32.93 548.23 o -11 15 1 34085.73 35975.66 1210.15 o -8 15 1 2288.95 2617.88 270.26 o -5 15 1 548.12 527.67 306.95 o -2 15 1 0.42 250.74 514.95 o 1 15 1 11086.83 10718.50 331.81 o 4 15 1 14122.47 13099.81 432.41 o 7 15 1 420.26 -28.60 660.86 o 10 15 1 21.29 -540.32 1136.06 o 13 15 1 156.45 -1197.81 803.32 o -31 16 1 726.54 899.85 1086.67 o -28 16 1 7710.92 7709.54 642.12 o -25 16 1 1696.93 2035.44 432.29 o -22 16 1 21.88 21.27 627.96 o -19 16 1 18158.81 18594.43 584.83 o -16 16 1 94.02 903.31 575.50 o -13 16 1 27496.29 28219.90 794.44 o -10 16 1 4697.10 4754.95 287.75 o -7 16 1 46393.86 46284.37 925.07 o -4 16 1 15320.70 14659.26 654.47 o -1 16 1 11020.06 9189.22 493.94 o 2 16 1 51988.91 47790.55 1133.51 o 5 16 1 352.55 367.71 627.96 o 8 16 1 1784.09 918.42 449.67 o 11 16 1 29.66 965.01 705.81 o 14 16 1 3239.57 3001.96 419.12 o -30 17 1 626.66 754.05 1197.81 o -27 17 1 172.47 -585.48 901.44 o -24 17 1 330.17 821.18 697.88 o -21 17 1 5699.51 5597.17 349.27 o -18 17 1 3230.54 2925.27 963.18 o -15 17 1 3.61 -238.38 602.30 o -12 17 1 2797.45 3149.31 279.41 o -9 17 1 5791.52 5444.57 296.88 o -6 17 1 2430.53 2006.00 592.73 o -3 17 1 13.23 -111.14 558.83 o 0 17 1 12676.55 13057.17 435.54 o 3 17 1 19.11 270.96 889.09 o 6 17 1 1435.24 1719.26 679.17 o 9 17 1 4476.51 3025.84 384.20 o 12 17 1 7.32 861.27 1234.85 o -29 18 1 1865.56 2259.61 514.20 o -26 18 1 4995.31 5701.36 401.66 o -23 18 1 10134.36 9183.96 400.52 o -20 18 1 352.04 111.30 672.17 o -17 18 1 3251.97 2953.47 938.49 o -14 18 1 1507.80 2055.82 295.34 o -11 18 1 22847.18 21738.47 555.56 o -8 18 1 16027.60 13450.07 488.98 o -5 18 1 21286.24 21028.74 558.01 o -2 18 1 17221.08 18136.79 567.36 o 1 18 1 3128.40 3645.26 340.20 o 4 18 1 1689.56 655.37 715.36 o 7 18 1 116.94 -954.36 732.84 o 10 18 1 861.24 1204.75 481.30 o -28 19 1 110.53 -252.34 889.09 o -25 19 1 1168.98 989.78 793.29 o -22 19 1 1982.24 2081.13 1778.18 o -19 19 1 5470.73 5587.42 481.59 o -16 19 1 426.97 530.75 395.33 o -13 19 1 856.91 662.65 619.77 o -10 19 1 6904.07 6953.49 322.72 o -7 19 1 509.98 56.19 602.30 o -4 19 1 1234.82 1208.36 602.30 o -1 19 1 5563.86 5208.92 357.68 o 2 19 1 14825.02 14010.51 450.03 o 5 19 1 162.29 184.28 680.40 o 8 19 1 2753.53 3562.20 864.40 o 11 19 1 2097.21 3568.00 1358.34 o -30 20 1 3155.62 3370.32 1704.09 o -27 20 1 4125.72 4558.24 419.12 o -24 20 1 775.10 1518.87 716.00 o -21 20 1 11036.22 12146.35 493.94 o -18 20 1 1657.03 1654.48 421.84 o -15 20 1 844.70 657.56 1000.23 o -12 20 1 330.14 473.18 602.30 o -9 20 1 19394.68 18260.49 629.77 o -6 20 1 12062.54 11520.10 400.52 o -3 20 1 8786.81 7772.04 357.68 o 0 20 1 14768.51 13689.99 427.59 o 3 20 1 1037.86 794.99 689.64 o 6 20 1 377.32 675.52 763.05 o 9 20 1 1.81 -616.39 829.37 o -29 21 1 87.25 -222.78 1185.46 o -26 21 1 27.46 -1309.95 855.17 < -23 21 1 3383.56 3168.07 679.17 o -20 21 1 18.90 209.14 913.79 o -17 21 1 5863.05 5850.67 592.73 o -14 21 1 16183.94 16570.05 1284.24 o -11 21 1 273.85 -148.51 1395.38 o -8 21 1 2447.09 3641.21 322.72 o -5 21 1 418.52 902.29 839.70 o -2 21 1 10043.70 8499.86 375.16 o 1 21 1 1168.79 824.70 732.84 o 4 21 1 2387.16 3040.96 357.68 o 7 21 1 2287.73 1696.71 846.84 o -28 22 1 226.21 1150.18 802.65 o -25 22 1 2105.35 2678.52 473.52 o -22 22 1 1123.56 1345.99 750.93 o -19 22 1 248.34 1271.40 653.31 o -16 22 1 724.04 632.24 1111.37 o -13 22 1 6319.63 6494.17 790.30 o -10 22 1 469.52 672.23 637.24 o -7 22 1 2827.31 1864.48 724.57 o -4 22 1 4020.30 3672.93 716.21 o -1 22 1 13.63 783.89 672.17 o 2 22 1 796.02 124.94 864.40 o 5 22 1 19.44 271.67 642.12 o -27 23 1 2424.20 2611.12 642.12 o -24 23 1 120.64 1.07 802.75 o -21 23 1 12769.40 12641.04 480.01 o -18 23 1 3502.59 4147.98 365.49 o -15 23 1 454.07 625.66 419.70 o -12 23 1 16159.70 16292.84 580.15 o -9 23 1 208.76 -514.26 685.67 o -6 23 1 331.16 -437.67 688.31 o -3 23 1 929.93 983.31 699.38 o 0 23 1 12297.20 11138.57 471.51 o 3 23 1 91.82 -333.55 1111.37 o 6 23 1 3212.10 3792.87 427.59 o -29 24 1 1372.71 1478.54 853.57 o -26 24 1 56.46 755.34 1160.76 o -23 24 1 347.32 25.79 783.53 o -20 24 1 1273.53 1638.69 794.44 o -17 24 1 210.64 -998.67 759.51 o -14 24 1 9455.42 9677.19 410.11 o -11 24 1 3284.62 2815.62 471.80 o -8 24 1 10.28 -1182.55 738.35 < -5 24 1 12.90 -120.84 1247.20 o -2 24 1 3327.46 3938.58 392.64 o 1 24 1 2615.16 1380.33 532.31 o 4 24 1 952.28 695.59 899.24 o -28 25 1 24.03 -1026.72 898.22 o -25 25 1 1729.29 1769.68 512.26 o -22 25 1 4128.34 4109.23 401.66 o -19 25 1 6180.34 6773.62 419.12 o -16 25 1 10745.12 10965.70 436.59 o -13 25 1 872.60 779.23 758.30 o -10 25 1 3527.90 4002.00 1345.99 o -7 25 1 63.95 457.09 716.21 o -4 25 1 4926.40 3926.40 580.38 o -1 25 1 4.58 -27.72 783.53 o 2 25 1 6341.81 6310.76 518.64 o -27 26 1 96.78 -620.01 916.71 o -24 26 1 521.43 562.89 1061.97 o -21 26 1 25.81 -19.81 794.44 o -18 26 1 1748.48 2724.75 349.27 o -15 26 1 1667.70 617.71 759.51 o -12 26 1 5313.29 5582.78 375.16 o -9 26 1 3.05 -281.26 815.00 o -6 26 1 605.64 -1258.77 828.27 < -3 26 1 2435.51 1797.94 871.08 o 0 26 1 418.20 687.22 1037.27 o -26 27 1 1426.92 1052.38 893.15 o -23 27 1 4423.60 4347.37 444.55 o -20 27 1 1200.34 1341.78 818.55 o -17 27 1 148.65 412.96 748.49 o -14 27 1 2537.97 2492.87 383.01 o -11 27 1 10.58 366.76 759.51 o -8 27 1 1130.05 1000.10 829.37 o -5 27 1 296.67 -2202.39 890.12 < -2 27 1 2837.81 2420.13 541.64 o -25 28 1 1090.92 -155.11 934.17 o -22 28 1 1078.79 1019.49 871.08 o -19 28 1 582.49 7.36 1469.47 o -16 28 1 2407.26 721.45 863.25 o -13 28 1 80.90 425.95 776.98 o -10 28 1 4633.16 4881.70 407.89 o -7 28 1 3114.83 3554.36 456.89 o -4 28 1 19.09 260.11 818.55 o -24 29 1 420.85 113.32 888.58 o -21 29 1 2348.64 2572.06 950.84 o -18 29 1 403.40 683.11 818.55 o -15 29 1 1947.27 1468.77 510.22 o -12 29 1 1523.99 2280.41 457.31 o -9 29 1 1.06 83.76 801.04 o -6 29 1 464.88 -63.09 881.77 o -20 30 1 342.02 546.97 829.37 o -17 30 1 170.28 -1200.18 906.08 o -14 30 1 4951.25 5753.73 493.94 o -11 30 1 517.01 -319.07 864.31 o -16 31 1 1662.45 1000.23 888.58 o 0 1 2 19906.04 3646.75 432.20 o -2 2 2 228618.63 218071.75 2827.80 o 1 2 2 145393.73 180163.97 1444.77 o -4 3 2 77218.14 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15 14 219.36 -345.76 1234.85 o 0 0 15 2467.66 3358.79 568.03 o 1 1 15 235.62 -444.55 1111.37 o -1 2 15 240.92 -617.43 1185.46 o 2 2 15 4289.31 3852.73 642.12 o -3 3 15 1017.33 1432.43 1185.46 o 0 3 15 454.16 -123.49 1136.06 o 3 3 15 84.33 246.97 1210.15 o -5 4 15 279.72 1654.70 1086.67 o -2 4 15 2671.86 3087.13 568.03 o 1 4 15 1547.95 1580.61 1210.15 o 4 4 15 333.54 -666.82 1234.85 o -7 5 15 425.45 1160.76 1111.37 o -4 5 15 24.55 -246.97 1210.15 o -1 5 15 2.81 568.03 1136.06 o 2 5 15 1752.04 1555.91 1234.85 o 5 5 15 1203.54 1827.58 1284.24 o -9 6 15 144.60 1333.64 1136.06 o -6 6 15 240.49 -2321.52 1358.34 < -3 6 15 72.16 -321.06 1160.76 o 0 6 15 3286.74 3358.79 592.73 o 3 6 15 1.93 0.00 1136.06 o -11 7 15 95.55 -617.43 1308.94 o -8 7 15 1058.27 271.67 1259.55 o -5 7 15 759.13 -839.70 1308.94 o -2 7 15 1635.75 1827.58 592.73 o 1 7 15 97.39 518.64 1136.06 o 4 7 15 1050.19 1234.85 543.33 o -10 8 15 91.59 -815.00 1234.85 o -7 8 15 508.44 271.67 1259.55 o -4 8 15 1584.89 1432.43 1308.94 o -1 8 15 212.19 790.30 1185.46 o 2 8 15 3.61 -1778.18 1234.85 o -9 9 15 2876.96 2716.67 617.43 o -6 9 15 360.61 -543.33 1210.15 o -3 9 15 322.27 938.49 1136.06 o 0 9 15 1590.72 1481.82 1284.24 o -8 10 15 16.19 271.67 543.33 o -5 10 15 1327.26 1210.15 1284.24 o -2 10 15 68.16 123.49 1160.76 o -7 11 15 334.14 1234.85 1086.67 o -4 11 15 934.02 1037.27 1234.85 o -1 1 16 477.11 -617.43 1358.34 o -3 2 16 66.66 -197.58 1234.85 o 0 2 16 1880.62 2049.85 1308.94 o -2 3 16 19.52 -1383.03 1308.94 o 1 3 16 6.44 889.09 1185.46 o -1 4 16 203.65 -345.76 1234.85 o # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_(II) _shelx_title ' Cu(C6H5COO)2.(C10H14N2O) Pbca from Pcab (No.61)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 295.48 _exptl_crystal_F_000 2008.00 _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 0 596.18 620.86 74.77 o 4 0 0 15171.08 16822.52 172.15 o 6 0 0 4248.27 3650.10 158.27 o 8 0 0 5404.65 5391.06 231.65 o 10 0 0 404.34 600.15 184.05 o 12 0 0 365.04 214.60 241.17 o 2 1 0 4743.42 4097.60 94.72 o 4 1 0 1101.80 1108.89 70.52 o 6 1 0 226.13 45.64 106.11 o 8 1 0 966.21 1108.91 128.32 o 10 1 0 167.89 156.76 131.81 o 12 1 0 25.86 -55.45 162.34 o 0 2 0 82793.22 78154.60 564.19 o 2 2 0 16537.64 15113.28 358.01 o 4 2 0 17.92 -21.88 58.85 o 6 2 0 1260.88 1206.17 90.98 o 8 2 0 13885.41 14830.98 384.76 o 10 2 0 82.19 -23.53 136.03 o 12 2 0 1.40 -119.14 401.82 o 2 3 0 6879.47 7069.73 123.36 o 4 3 0 2096.79 2222.11 114.24 o 6 3 0 227.25 343.11 110.27 o 8 3 0 927.86 1041.24 179.69 o 10 3 0 1781.74 1788.56 222.93 o 12 3 0 31.27 335.18 222.93 o 0 4 0 62172.12 66317.87 297.89 o 2 4 0 627.21 538.53 45.84 o 4 4 0 811.55 871.47 101.55 o 6 4 0 17170.50 17090.27 227.29 o 8 4 0 11098.79 11658.75 241.57 o 10 4 0 2459.50 2175.70 251.09 o 12 4 0 77.49 29.75 219.36 o 2 5 0 3398.14 3607.17 59.50 o 4 5 0 6094.97 6565.58 130.11 o 6 5 0 12160.79 10944.75 190.00 o 8 5 0 2055.18 2141.99 197.54 o 10 5 0 1538.89 1700.90 219.75 o 12 5 0 614.29 763.97 237.60 o 0 6 0 100.05 96.39 64.66 o 2 6 0 7561.53 8042.75 592.42 o 4 6 0 1017.73 938.11 110.67 o 6 6 0 4307.05 3949.19 188.42 o 8 6 0 11856.96 11858.27 247.92 o 10 6 0 532.71 700.11 216.18 o 12 6 0 344.00 173.34 246.33 o 2 7 0 6956.07 6136.72 312.57 o 4 7 0 9419.34 9602.44 159.86 o 6 7 0 3594.46 3706.43 182.07 o 8 7 0 3572.82 3629.87 232.84 o 10 7 0 3097.20 3293.10 259.42 o 12 7 0 161.73 -382.78 249.90 < 0 8 0 242.94 468.06 82.51 o 2 8 0 8409.34 7671.01 96.19 o 4 8 0 4672.81 5343.06 134.87 o 6 8 0 3945.71 4279.21 199.52 o 8 8 0 9251.72 8909.47 233.24 o 10 8 0 514.77 495.43 199.13 o 12 8 0 220.95 189.61 228.48 o 2 9 0 24213.34 22421.47 492.46 o 4 9 0 9393.78 9232.36 170.57 o 6 9 0 9503.01 9344.22 203.09 o 8 9 0 544.82 246.33 180.88 o 10 9 0 1267.04 817.92 239.19 o 12 9 0 600.91 955.17 247.12 o 0 10 0 10540.99 10250.99 158.67 o 2 10 0 27605.60 25299.54 747.51 o 4 10 0 5.32 8.73 117.81 o 6 10 0 952.20 982.54 167.00 o 8 10 0 7.23 42.44 168.98 o 10 10 0 63.52 -44.03 206.66 o 12 10 0 19.42 -295.91 261.80 o 2 11 0 24379.15 20959.65 738.99 o 4 11 0 15532.96 15490.52 230.07 o 6 11 0 694.56 683.06 161.84 o 8 11 0 358.84 604.12 178.50 o 10 11 0 58.53 172.95 217.37 o 0 12 0 239.24 221.74 108.69 o 2 12 0 11593.28 10498.65 257.04 o 4 12 0 463.78 548.98 142.40 o 6 12 0 550.42 281.23 177.31 o 8 12 0 1115.11 1041.64 204.68 o 10 12 0 124.45 122.17 213.01 o 2 13 0 15173.08 14276.84 302.85 o 4 13 0 10484.73 10540.95 215.39 o 6 13 0 2322.20 2028.54 211.03 o 8 13 0 1520.10 1411.73 215.79 o 10 13 0 241.87 581.51 238.40 o 0 14 0 406.75 523.99 133.28 o 2 14 0 1119.77 1024.74 108.65 o 4 14 0 1070.44 955.56 173.34 o 6 14 0 1.31 -41.65 160.65 o 8 14 0 64.92 -33.32 199.13 o 10 14 0 75.04 9.92 216.58 o 2 15 0 2799.43 2536.63 186.04 o 4 15 0 4664.35 4808.76 239.98 o 6 15 0 10778.00 10386.65 249.11 o 8 15 0 91.75 69.42 213.41 o 10 15 0 582.42 591.43 266.56 o 0 16 0 315.49 377.23 146.37 o 2 16 0 916.29 948.81 114.29 o 4 16 0 4492.87 4443.83 240.78 o 6 16 0 228.84 177.31 177.31 o 8 16 0 407.06 462.11 214.99 o 10 16 0 148.62 247.12 253.07 o 2 17 0 8766.95 7867.64 156.29 o 4 17 0 2899.64 3190.37 227.69 o 6 17 0 2239.21 2179.67 230.86 o 8 17 0 35.54 56.72 219.36 o 10 17 0 492.57 713.20 256.64 o 0 18 0 1207.68 1132.48 185.24 o 2 18 0 6.87 -196.35 116.89 < 4 18 0 977.40 1044.42 201.51 o 6 18 0 144.76 -34.11 200.71 o 8 18 0 687.58 1097.97 242.36 o 2 19 0 143.43 135.61 272.90 o 4 19 0 1247.96 1675.11 211.42 o 6 19 0 5593.82 5147.91 287.98 o 8 19 0 163.53 10.31 236.02 o 0 20 0 2149.85 2451.38 230.07 o 2 20 0 524.28 541.22 127.89 o 4 20 0 36.75 58.31 196.75 o 6 20 0 23.92 275.68 205.87 o 8 20 0 701.19 919.47 255.05 o 2 21 0 1499.26 1494.52 333.99 o 4 21 0 102.73 -79.73 214.20 o 6 21 0 566.25 560.88 211.82 o 0 22 0 1219.88 1396.65 227.29 o 2 22 0 1331.65 1696.24 161.96 o 4 22 0 18.61 234.03 213.01 o 6 22 0 609.76 410.94 237.60 o 2 23 0 632.38 568.33 158.71 o 4 23 0 129.49 128.52 228.08 o 6 23 0 7.78 -177.31 221.74 o 0 24 0 2925.28 3218.53 290.36 o 2 24 0 1475.88 1567.85 181.67 o 4 24 0 228.84 240.38 243.16 o 2 25 0 65.89 123.63 156.55 o 0 26 0 2040.78 2486.29 294.32 o 1 1 1 87310.92 83970.55 2118.13 o 2 1 1 30207.88 28857.37 544.60 o 3 1 1 1588.74 1535.28 44.08 o 4 1 1 3473.59 3487.31 55.94 o 5 1 1 3421.62 3431.91 71.92 o 6 1 1 199.86 201.44 54.08 o 7 1 1 8854.08 7730.14 89.83 o 8 1 1 7.11 222.11 77.38 o 9 1 1 6303.41 6559.75 137.66 o 10 1 1 1.18 -211.95 93.47 < 11 1 1 5.45 64.88 107.83 o 12 1 1 1.40 74.62 143.94 o 13 1 1 0.14 5.83 61.83 o 0 2 1 25367.63 26214.77 389.97 o 1 2 1 368.64 385.21 14.38 o 2 2 1 5740.04 5501.65 97.64 o 3 2 1 3911.41 4156.97 93.90 o 4 2 1 4177.79 4606.23 56.75 o 5 2 1 138.00 99.87 48.80 o 6 2 1 687.37 833.80 60.23 o 7 2 1 1976.82 1792.80 80.17 o 8 2 1 401.85 457.11 86.61 o 9 2 1 16.79 10.71 90.25 o 10 2 1 49.30 170.84 91.89 o 11 2 1 146.24 125.79 161.63 o 12 2 1 38.23 99.82 123.15 o 13 2 1 20.75 -3.41 65.11 o 1 3 1 35935.93 35580.68 1184.52 o 2 3 1 2931.79 3052.92 65.96 o 3 3 1 13.78 87.09 51.60 o 4 3 1 522.98 573.59 64.36 o 5 3 1 1342.63 1522.36 114.24 o 6 3 1 1668.70 1583.38 99.41 o 7 3 1 6952.47 6071.38 120.05 o 8 3 1 69.33 61.56 114.62 o 9 3 1 6722.52 6656.99 197.42 o 10 3 1 156.64 128.31 132.33 o 11 3 1 85.90 197.06 249.11 o 12 3 1 472.88 489.13 166.43 o 13 3 1 1.43 23.51 54.33 o 0 4 1 19456.74 21087.02 166.40 o 1 4 1 40118.43 41079.43 1198.03 o 2 4 1 5449.94 5384.38 134.52 o 3 4 1 1913.96 1833.18 71.72 o 4 4 1 24.91 -43.55 75.76 o 5 4 1 632.72 1070.09 253.47 o 6 4 1 141.37 148.51 80.34 o 7 4 1 1573.04 1431.89 113.13 o 8 4 1 641.81 734.54 124.32 o 9 4 1 654.69 602.66 226.89 o 10 4 1 937.39 807.63 147.59 o 11 4 1 2.12 366.39 140.80 o 12 4 1 9.78 303.08 159.03 o 13 4 1 335.26 22.02 115.88 o 1 5 1 33386.09 32485.93 1009.04 o 2 5 1 535.71 414.29 68.01 o 3 5 1 66.17 -14.71 55.65 o 4 5 1 1579.74 1545.69 78.95 o 5 5 1 1172.43 1345.46 126.73 o 6 5 1 1917.40 1921.21 110.35 o 7 5 1 8031.49 7458.10 286.39 o 8 5 1 330.72 360.96 122.15 o 9 5 1 3009.30 3180.74 166.04 o 10 5 1 39.68 155.72 134.19 o 11 5 1 195.04 94.15 153.98 o 12 5 1 354.15 473.72 167.99 o 0 6 1 6607.43 7411.15 74.86 o 1 6 1 50801.03 51027.25 1836.06 o 2 6 1 16860.33 16665.26 310.07 o 3 6 1 1690.01 1481.75 72.76 o 4 6 1 167.97 212.69 63.79 o 5 6 1 6479.11 6394.25 355.81 o 6 6 1 818.51 907.63 111.07 o 7 6 1 5187.66 4903.48 207.65 o 8 6 1 6.00 102.66 116.17 o 9 6 1 613.15 869.93 136.15 o 10 6 1 1518.71 1535.08 161.27 o 11 6 1 533.92 656.68 164.54 o 12 6 1 1.50 93.60 295.91 o 1 7 1 15488.00 15269.84 598.36 o 2 7 1 3377.43 3375.83 97.56 o 3 7 1 911.67 766.46 64.73 o 4 7 1 971.25 1143.52 82.87 o 5 7 1 109.77 103.07 79.77 o 6 7 1 824.55 883.75 96.75 o 7 7 1 3799.21 3701.82 183.46 o 8 7 1 114.79 5.78 125.54 o 9 7 1 1272.75 1390.76 208.05 o 10 7 1 230.18 163.00 141.65 o 11 7 1 245.18 244.47 158.29 o 12 7 1 412.44 776.16 430.18 o 0 8 1 491.35 623.13 60.01 o 1 8 1 9769.96 9978.41 452.59 o 2 8 1 1003.32 941.06 55.03 o 3 8 1 10145.77 9696.88 227.49 o 4 8 1 378.81 399.31 75.11 o 5 8 1 13002.51 13872.91 149.64 o 6 8 1 2.41 -71.49 93.19 o 7 8 1 3790.67 3538.57 319.51 o 8 8 1 516.07 622.53 134.99 o 9 8 1 2073.72 2053.74 158.04 o 10 8 1 75.49 183.99 143.64 o 11 8 1 392.16 355.81 282.62 o 12 8 1 90.58 369.52 300.47 o 1 9 1 18356.45 18286.65 715.78 o 2 9 1 2479.36 2450.03 105.33 o 3 9 1 9223.11 9965.97 228.48 o 4 9 1 3428.05 3630.02 174.93 o 5 9 1 873.62 787.78 101.39 o 6 9 1 871.25 615.96 108.52 o 7 9 1 5048.75 5032.70 237.21 o 8 9 1 432.11 660.20 130.84 o 9 9 1 147.90 345.06 130.25 o 10 9 1 4.70 39.32 147.51 o 11 9 1 131.48 134.87 157.54 o 12 9 1 112.90 -59.41 220.35 o 0 10 1 11296.33 12072.28 118.93 o 1 10 1 18786.54 18983.13 718.07 o 2 10 1 7046.26 6562.38 78.58 o 3 10 1 3355.53 2844.63 164.02 o 4 10 1 898.73 935.90 180.09 o 5 10 1 6071.18 5980.21 257.04 o 6 10 1 95.15 131.14 150.14 o 7 10 1 3771.97 3468.06 298.49 o 8 10 1 558.83 708.79 227.29 o 9 10 1 212.95 327.75 333.79 o 10 10 1 19.09 168.95 163.82 o 11 10 1 178.46 288.59 241.57 o 12 10 1 5.22 -59.89 169.68 o 1 11 1 7475.47 7617.67 263.19 o 2 11 1 660.37 664.06 63.48 o 3 11 1 251.24 312.48 80.77 o 4 11 1 273.23 347.19 148.55 o 5 11 1 70.35 17.75 98.65 o 6 11 1 35.27 148.64 140.02 o 7 11 1 1439.46 1479.42 145.97 o 8 11 1 372.48 460.38 123.78 o 9 11 1 190.90 135.81 137.71 o 10 11 1 239.47 341.57 152.56 o 11 11 1 78.50 172.22 540.85 o 0 12 1 1220.64 1060.32 142.01 o 1 12 1 2595.22 2757.65 129.16 o 2 12 1 6003.46 5616.73 126.60 o 3 12 1 6684.17 6230.80 152.12 o 4 12 1 1421.42 1432.23 113.29 o 5 12 1 7222.15 7341.17 137.83 o 6 12 1 2224.53 2001.37 147.36 o 7 12 1 1338.69 1290.33 136.95 o 8 12 1 498.84 539.69 203.09 o 9 12 1 587.91 601.06 150.15 o 10 12 1 1.63 -155.90 155.11 o 11 12 1 246.49 373.78 169.96 o 1 13 1 8.60 -0.99 93.32 o 2 13 1 883.87 874.52 78.83 o 3 13 1 31.26 55.49 183.06 o 4 13 1 0.70 -334.03 469.85 o 5 13 1 1731.98 1872.06 129.71 o 6 13 1 414.66 509.15 116.25 o 7 13 1 315.40 332.83 118.05 o 8 13 1 211.36 209.33 211.82 o 9 13 1 90.61 172.16 215.79 o 10 13 1 66.09 199.01 160.38 o 11 13 1 7.04 -172.80 171.59 o 0 14 1 123.37 260.10 107.89 o 1 14 1 1343.20 1392.52 75.14 o 2 14 1 1774.29 1805.51 95.12 o 3 14 1 8349.20 7939.27 135.89 o 4 14 1 126.42 320.52 104.47 o 5 14 1 4621.37 4758.73 170.51 o 6 14 1 1152.51 1120.18 132.36 o 7 14 1 1313.17 1352.96 141.20 o 8 14 1 55.31 118.40 137.40 o 9 14 1 114.70 52.31 151.08 o 10 14 1 296.48 121.39 170.37 o 11 14 1 594.60 510.44 190.12 o 1 15 1 2070.69 1924.98 84.16 o 2 15 1 10.03 -32.63 78.43 o 3 15 1 649.17 612.61 189.61 o 4 15 1 18.12 196.59 108.95 o 5 15 1 48.63 234.17 112.61 o 6 15 1 276.16 405.12 120.71 o 7 15 1 8.97 247.06 147.56 o 8 15 1 102.11 165.33 143.61 o 9 15 1 1.13 -32.30 146.49 o 10 15 1 46.87 -88.88 168.53 o 0 16 1 1353.78 1255.60 116.82 o 1 16 1 1724.63 1611.46 89.75 o 2 16 1 42.28 7.00 82.52 o 3 16 1 5567.26 5569.64 173.09 o 4 16 1 83.42 -219.76 116.32 < 5 16 1 4696.63 5040.69 272.31 o 6 16 1 400.68 442.26 139.23 o 7 16 1 713.42 698.16 137.49 o 8 16 1 312.38 427.24 190.60 o 9 16 1 71.20 96.72 153.21 o 10 16 1 168.11 279.21 317.33 o 1 17 1 207.57 371.96 99.88 o 2 17 1 14.48 -28.11 91.01 o 3 17 1 607.11 645.86 124.90 o 4 17 1 132.19 193.59 121.13 o 5 17 1 88.89 205.51 140.62 o 6 17 1 745.27 833.77 132.66 o 7 17 1 243.25 195.59 210.83 o 8 17 1 10.10 95.39 161.05 o 9 17 1 370.04 516.01 169.16 o 0 18 1 101.66 223.31 141.21 o 1 18 1 42.19 107.38 77.83 o 2 18 1 1.91 5.87 89.96 o 3 18 1 4057.84 3887.95 170.93 o 4 18 1 1.92 54.27 123.38 o 5 18 1 2338.65 2567.98 170.55 o 6 18 1 33.21 -4.48 135.61 o 7 18 1 1100.21 1151.38 313.36 o 8 18 1 417.96 134.41 175.32 o 9 18 1 134.80 196.80 476.20 o 1 19 1 251.02 56.80 87.90 o 2 19 1 25.30 -11.82 96.26 o 3 19 1 62.21 -215.80 130.83 < 4 19 1 86.76 48.42 185.04 o 5 19 1 58.13 157.48 138.75 o 6 19 1 120.36 71.92 144.38 o 7 19 1 957.61 868.33 213.01 o 8 19 1 36.33 -103.80 168.39 o 9 19 1 379.72 513.54 181.16 o 0 20 1 442.06 547.25 203.49 o 1 20 1 211.30 228.41 89.82 o 2 20 1 64.19 262.62 92.32 o 3 20 1 568.15 776.20 166.60 o 4 20 1 791.09 544.38 154.07 o 5 20 1 1007.97 1100.06 163.93 o 6 20 1 3.74 -4.32 149.05 o 7 20 1 223.83 137.94 203.09 o 8 20 1 217.07 73.28 351.84 o 1 21 1 1683.27 1566.23 240.35 o 2 21 1 7.17 -167.09 107.01 < 3 21 1 12.40 -173.89 151.13 o 4 21 1 590.45 431.43 212.22 o 5 21 1 167.33 156.12 150.74 o 6 21 1 205.13 119.21 150.67 o 7 21 1 1042.51 1515.96 166.00 o 0 22 1 301.72 497.77 142.96 o 1 22 1 12.17 -25.05 97.06 o 2 22 1 21.64 69.67 115.46 o 3 22 1 1567.78 1627.21 366.52 o 4 22 1 1.49 69.21 243.55 o 5 22 1 87.45 -129.13 157.85 o 6 22 1 2.05 121.32 153.28 o 7 22 1 5.35 -32.08 430.18 o 1 23 1 2064.68 2066.53 129.23 o 2 23 1 171.04 131.77 117.71 o 3 23 1 159.89 364.88 142.48 o 4 23 1 304.82 347.43 163.08 o 5 23 1 44.10 46.56 164.44 o 6 23 1 11.86 -49.97 238.59 o 0 24 1 739.47 895.09 175.31 o 1 24 1 54.24 -65.83 111.99 o 2 24 1 0.98 126.34 116.18 o 3 24 1 235.57 218.11 157.82 o 4 24 1 11.73 -65.00 165.54 o 5 24 1 102.78 177.45 184.45 o 1 25 1 2415.08 2286.85 341.57 o 2 25 1 506.97 558.05 134.90 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