# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # for QD0063 # data_qb0063 _shelx_title ' GOF93_4 redone with squeeze' _shelx_refln_list_code 4 _shelx_F_calc_maximum 326.11 _exptl_crystal_F_000 2392.00 _reflns_d_resolution_high 0.8435 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.6490 _cell_length_b 12.8930 _cell_length_c 26.2180 _cell_angle_alpha 90.000 _cell_angle_beta 93.140 _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 77886.61 78699.39 1468.94 o 4 0 0 93921.75 97106.26 2287.56 o 6 0 0 20646.64 14416.08 3759.20 o 8 0 0 2810.80 2616.09 297.56 o 10 0 0 4914.20 4979.05 603.19 o 12 0 0 87.02 45.78 122.52 o 14 0 0 31.55 102.33 111.75 o 16 0 0 30.11 63.28 105.02 o 1 1 0 1095.30 7290.85 465.86 o 2 1 0 21076.62 13905.79 564.15 o 3 1 0 3243.47 3211.20 110.41 o 4 1 0 1963.09 2146.19 337.95 o 5 1 0 3103.37 2797.85 78.09 o 6 1 0 30.38 12.12 53.86 o 7 1 0 61.49 105.02 45.78 o 8 1 0 595.91 733.80 79.44 o 9 1 0 2295.16 1933.45 227.54 o 10 1 0 74.77 141.37 87.52 o 11 1 0 2728.54 2772.27 103.67 o 12 1 0 7.93 36.35 80.78 o 13 1 0 1051.23 1116.18 107.71 o 14 1 0 25.90 32.31 65.97 o 15 1 0 262.65 324.49 114.45 o 16 1 0 29.86 96.94 78.09 o 17 1 0 14.48 26.93 83.48 o 0 2 0 143.38 68.67 18.85 o 1 2 0 11701.17 7184.48 82.13 o 2 2 0 2227.31 1800.16 79.44 o 3 2 0 3577.49 3270.45 196.58 o 4 2 0 260.66 216.77 68.67 o 5 2 0 91.65 26.93 48.47 o 6 2 0 442.94 428.16 51.16 o 7 2 0 2922.77 2457.21 80.78 o 8 2 0 33.00 12.12 48.47 o 9 2 0 943.24 996.35 76.75 o 10 2 0 372.79 284.09 106.37 o 11 2 0 5.87 26.93 71.36 o 12 2 0 87.57 129.26 94.25 o 13 2 0 60.40 41.74 122.52 o 14 2 0 357.55 459.13 133.30 o 15 2 0 56.25 79.44 98.29 o 16 2 0 19.25 80.78 106.37 o 17 2 0 41.78 107.71 91.56 o 1 3 0 4561.19 3912.69 96.94 o 2 3 0 9243.82 9081.58 1227.93 o 3 3 0 2568.86 2780.35 123.87 o 4 3 0 1351.11 1143.11 137.33 o 5 3 0 252.06 347.38 59.24 o 6 3 0 10042.46 9403.37 204.66 o 7 3 0 653.71 667.82 60.59 o 8 3 0 9750.12 8996.76 308.33 o 9 3 0 741.57 856.32 109.06 o 10 3 0 405.18 292.17 122.52 o 11 3 0 231.55 144.07 68.67 o 12 3 0 41.17 80.78 92.90 o 13 3 0 241.21 356.80 144.07 o 14 3 0 19.70 17.50 90.21 o 15 3 0 126.05 75.40 82.13 o 16 3 0 148.98 98.29 92.90 o 17 3 0 6.97 60.59 117.14 o 0 4 0 14186.25 14315.10 367.57 o 1 4 0 2510.17 2816.70 76.75 o 2 4 0 10.63 51.16 48.47 o 3 4 0 7272.55 7343.35 289.48 o 4 4 0 941.09 1056.94 157.53 o 5 4 0 7819.70 7453.76 351.41 o 6 4 0 1862.99 2201.39 109.06 o 7 4 0 7410.68 7161.59 407.96 o 8 4 0 143.49 121.18 78.09 o 9 4 0 1252.12 1262.94 88.86 o 10 4 0 19.82 51.16 91.56 o 11 4 0 10.26 55.20 96.94 o 12 4 0 143.08 200.62 91.56 o 13 4 0 13.74 61.94 92.90 o 14 4 0 132.66 103.67 106.37 o 15 4 0 140.98 44.43 91.56 o 16 4 0 0.91 17.50 107.71 o 1 5 0 5415.13 5222.75 193.88 o 2 5 0 61.13 6.73 55.20 o 3 5 0 7664.24 8493.20 276.02 o 4 5 0 4477.46 4799.98 232.93 o 5 5 0 1015.72 923.64 114.45 o 6 5 0 4104.91 4013.67 131.95 o 7 5 0 995.51 1161.96 107.71 o 8 5 0 226.08 160.22 91.56 o 9 5 0 1.98 68.67 90.21 o 10 5 0 6.55 52.51 75.40 o 11 5 0 77.97 59.24 84.82 o 12 5 0 1.04 14.81 63.28 o 13 5 0 602.87 612.62 72.71 o 14 5 0 1.59 6.73 94.25 o 15 5 0 67.54 135.99 91.56 o 16 5 0 24.98 67.32 100.98 o 0 6 0 16463.55 15666.90 4409.51 o 1 6 0 16538.80 18335.50 951.92 o 2 6 0 3409.98 3654.17 461.82 o 3 6 0 684.72 720.33 61.94 o 4 6 0 840.96 744.57 88.86 o 5 6 0 8166.73 8393.56 273.32 o 6 6 0 71.55 74.05 74.05 o 7 6 0 637.55 539.91 80.78 o 8 6 0 163.02 86.17 86.17 o 9 6 0 814.63 958.65 216.77 o 10 6 0 5.64 84.82 92.90 o 11 6 0 87.62 48.47 100.98 o 12 6 0 1029.33 1128.30 90.21 o 13 6 0 0.01 4.04 74.05 o 14 6 0 186.29 347.38 123.87 o 15 6 0 2.44 12.12 79.44 o 1 7 0 3340.96 3269.10 245.05 o 2 7 0 107.75 150.80 57.90 o 3 7 0 7606.14 6850.57 471.25 o 4 7 0 5.05 68.67 90.21 o 5 7 0 947.68 817.27 150.80 o 6 7 0 7.96 41.74 76.75 o 7 7 0 1549.40 1528.18 133.30 o 8 7 0 80.83 98.29 96.94 o 9 7 0 151.26 204.66 106.37 o 10 7 0 145.75 95.60 75.40 o 11 7 0 257.76 201.96 75.40 o 12 7 0 15.79 48.47 86.17 o 13 7 0 86.07 55.20 130.60 o 14 7 0 9.07 39.05 95.60 o 15 7 0 112.98 246.39 100.98 o 0 8 0 9870.14 11169.87 552.03 o 1 8 0 522.18 552.03 76.75 o 2 8 0 2154.56 2333.34 129.26 o 3 8 0 110.90 35.01 68.67 o 4 8 0 345.88 371.61 109.06 o 5 8 0 3259.81 3091.37 236.97 o 6 8 0 1.58 21.54 96.94 o 7 8 0 184.32 148.11 70.01 o 8 8 0 111.06 56.55 61.94 o 9 8 0 77.60 245.05 74.05 o 10 8 0 209.90 300.25 75.40 o 11 8 0 61.84 32.31 71.36 o 12 8 0 15.76 28.27 75.40 o 13 8 0 0.57 12.12 106.37 o 14 8 0 75.91 16.16 52.51 o 1 9 0 871.06 787.65 88.86 o 2 9 0 699.89 597.81 191.19 o 3 9 0 100.88 82.13 95.60 o 4 9 0 3560.35 3520.88 137.33 o 5 9 0 404.48 367.57 192.54 o 6 9 0 1633.27 1666.86 88.86 o 7 9 0 61.21 224.85 94.25 o 8 9 0 244.78 386.42 76.75 o 9 9 0 85.96 74.05 79.44 o 10 9 0 41.08 49.82 72.71 o 11 9 0 157.60 44.43 90.21 o 12 9 0 227.43 148.11 110.41 o 13 9 0 81.21 53.86 95.60 o 14 9 0 17.14 32.31 86.17 o 0 10 0 24.33 71.36 70.01 o 1 10 0 39.99 111.75 99.63 o 2 10 0 76.34 40.39 87.52 o 3 10 0 19.50 18.85 79.44 o 4 10 0 29.69 32.31 63.28 o 5 10 0 287.73 368.92 75.40 o 6 10 0 150.44 47.12 111.75 o 7 10 0 561.29 460.47 140.03 o 8 10 0 514.35 437.59 125.22 o 9 10 0 866.51 1065.02 183.11 o 10 10 0 6.30 72.71 106.37 o 11 10 0 480.03 327.18 76.75 o 12 10 0 2.42 18.85 96.94 o 13 10 0 11.29 41.74 86.17 o 1 11 0 828.82 601.85 80.78 o 2 11 0 78.37 25.58 76.75 o 3 11 0 595.65 595.12 154.84 o 4 11 0 1494.94 1233.32 94.25 o 5 11 0 70.12 95.60 80.78 o 6 11 0 1095.60 1129.64 113.10 o 7 11 0 43.67 98.29 90.21 o 8 11 0 1.03 52.51 102.33 o 9 11 0 1.37 43.09 88.86 o 10 11 0 22.12 37.70 107.71 o 11 11 0 56.22 59.24 82.13 o 12 11 0 5.06 26.93 56.55 o 0 12 0 33.36 29.62 107.71 o 1 12 0 29.75 63.28 99.63 o 2 12 0 8.37 44.43 107.71 o 3 12 0 5.63 20.20 79.44 o 4 12 0 423.47 368.92 134.64 o 5 12 0 282.32 200.62 72.71 o 6 12 0 4.31 35.01 105.02 o 7 12 0 323.70 288.13 74.05 o 8 12 0 2.56 18.85 80.78 o 9 12 0 18.68 99.63 80.78 o 10 12 0 65.94 72.71 87.52 o 1 13 0 1358.06 1289.87 87.52 o 2 13 0 478.93 413.35 76.75 o 3 13 0 508.75 811.89 118.48 o 4 13 0 38.93 35.01 78.09 o 5 13 0 5.81 30.97 106.37 o 6 13 0 31.05 25.58 82.13 o 7 13 0 62.30 71.36 67.32 o 8 13 0 149.19 90.21 86.17 o 9 13 0 57.00 67.32 87.52 o 0 14 0 1.01 92.90 158.88 o 1 14 0 105.65 110.41 98.29 o 2 14 0 45.02 236.97 76.75 o 3 14 0 49.36 76.75 84.82 o 4 14 0 88.03 390.46 127.91 o 5 14 0 72.78 95.60 115.79 o 6 14 0 12.76 61.94 86.17 o 1 15 0 63.05 29.62 87.52 o 2 15 0 0.62 24.24 57.90 o 3 15 0 122.95 193.88 130.60 o -17 0 1 73.47 92.90 113.10 o -15 0 1 13.76 68.67 100.98 o -13 0 1 556.13 770.15 162.92 o -11 0 1 3220.38 3255.64 262.55 o -9 0 1 164.54 129.26 86.17 o -7 0 1 22345.41 17586.89 375.65 o -5 0 1 4331.07 4806.71 56.55 o -3 0 1 8841.72 10491.28 276.02 o 1 0 1 236.68 397.19 107.71 o 3 0 1 11437.73 12286.05 220.81 o 5 0 1 556.07 508.95 56.55 o 7 0 1 154.26 47.12 49.82 o 9 0 1 7031.01 6435.87 180.42 o 11 0 1 235.26 169.65 80.78 o 13 0 1 69.40 51.16 88.86 o 15 0 1 47.92 63.28 102.33 o 17 0 1 3.38 47.12 113.10 o -17 1 1 11.94 49.82 111.75 o -16 1 1 21.31 68.67 105.02 o -15 1 1 61.79 88.86 75.40 o -14 1 1 42.53 41.74 67.32 o -13 1 1 192.00 63.28 72.71 o -12 1 1 112.34 141.37 96.94 o -11 1 1 9.04 71.36 86.17 o -10 1 1 34.89 14.81 51.16 o -9 1 1 1.39 49.82 84.82 o -8 1 1 495.55 533.18 142.72 o -7 1 1 3208.85 3267.75 266.59 o -6 1 1 8156.72 6660.72 317.75 o -5 1 1 142.81 86.17 106.37 o -4 1 1 23.81 1.35 210.04 o -3 1 1 1569.60 815.93 332.56 o -2 1 1 3075.39 4903.65 2579.73 o -1 1 1 542.19 607.23 203.31 o 1 1 1 1043.23 4486.26 40.39 o 2 1 1 8554.11 9395.29 1083.87 o 3 1 1 629.89 1254.86 460.47 o 4 1 1 56.75 63.28 33.66 o 5 1 1 221.50 284.09 76.75 o 6 1 1 1188.23 1124.26 52.51 o 7 1 1 157.57 98.29 56.55 o 8 1 1 7203.32 7095.62 211.39 o 9 1 1 231.29 148.11 84.82 o 10 1 1 6.10 18.85 94.25 o 11 1 1 125.60 142.72 145.41 o 12 1 1 50.10 110.41 84.82 o 13 1 1 7.17 57.90 87.52 o 14 1 1 364.30 348.72 215.43 o 15 1 1 133.87 149.45 75.40 o 16 1 1 0.41 29.62 60.59 o 17 1 1 24.28 18.85 82.13 o -17 2 1 39.15 113.10 138.68 o -16 2 1 78.36 74.05 92.90 o -15 2 1 6.22 20.20 99.63 o -14 2 1 125.93 238.32 172.34 o -13 2 1 501.91 451.05 91.56 o -12 2 1 411.53 339.30 185.81 o -11 2 1 1.60 30.97 75.40 o -10 2 1 1140.35 793.04 144.07 o -9 2 1 0.48 30.97 82.13 o -8 2 1 492.76 383.73 203.31 o -7 2 1 9.16 13.46 79.44 o -6 2 1 312.68 274.67 56.55 o -5 2 1 660.77 626.08 79.44 o -4 2 1 427.90 560.11 91.56 o -3 2 1 878.81 1094.64 53.86 o -2 2 1 12023.83 9322.59 113.10 o -1 2 1 1545.66 587.04 33.66 o 0 2 1 1690.83 2587.81 24.24 o 1 2 1 12623.19 13895.02 140.03 o 2 2 1 190.07 292.17 37.70 o 3 2 1 18047.56 16358.96 673.21 o 4 2 1 392.05 457.78 48.47 o 5 2 1 4816.49 4633.02 79.44 o 6 2 1 1248.52 1257.55 60.59 o 7 2 1 96.58 115.79 49.82 o 8 2 1 45.17 40.39 68.67 o 9 2 1 1526.51 1330.26 86.17 o 10 2 1 1529.20 1463.55 91.56 o 11 2 1 1.44 4.04 67.32 o 12 2 1 444.04 484.71 72.71 o 13 2 1 3.15 59.24 109.06 o 14 2 1 135.76 191.19 129.26 o 15 2 1 19.46 65.97 87.52 o 16 2 1 95.68 67.32 106.37 o 17 2 1 39.23 30.97 84.82 o -17 3 1 0.55 30.97 113.10 o -16 3 1 9.46 68.67 111.75 o -15 3 1 80.46 76.75 126.56 o -14 3 1 17.24 49.82 71.36 o -13 3 1 48.76 181.77 86.17 o -12 3 1 84.07 84.82 70.01 o -11 3 1 26.70 47.12 84.82 o -10 3 1 25.13 29.62 76.75 o -9 3 1 660.38 565.49 74.05 o -8 3 1 6929.35 7305.66 206.00 o -7 3 1 878.81 872.48 78.09 o -6 3 1 5795.26 5817.87 199.27 o -5 3 1 345.66 339.30 45.78 o -4 3 1 7407.09 7593.79 126.56 o -3 3 1 13093.70 11694.97 667.82 o -2 3 1 39371.82 40605.23 5143.31 o -1 3 1 138.88 72.71 35.01 o 0 3 1 44711.06 43536.38 2795.16 o 1 3 1 30811.20 28950.65 891.33 o 2 3 1 13001.97 10559.95 993.66 o 3 3 1 245.16 196.58 94.25 o 4 3 1 4815.72 4159.08 172.34 o 5 3 1 8701.57 8367.98 494.13 o 6 3 1 2010.47 2090.98 292.17 o 7 3 1 3420.31 3643.40 215.43 o 8 3 1 7.73 48.47 60.59 o 9 3 1 1250.30 1164.65 103.67 o 10 3 1 249.37 187.15 114.45 o 11 3 1 649.59 692.06 72.71 o 12 3 1 66.05 103.67 117.14 o 13 3 1 131.92 105.02 82.13 o 14 3 1 68.85 60.59 98.29 o 15 3 1 197.71 300.25 142.72 o 16 3 1 7.63 41.74 49.82 o -16 4 1 5.41 26.93 107.71 o -15 4 1 3.02 5.39 75.40 o -14 4 1 32.54 94.25 113.10 o -13 4 1 3.82 5.39 74.05 o -12 4 1 30.87 76.75 88.86 o -11 4 1 102.64 111.75 70.01 o -10 4 1 292.20 309.68 67.32 o -9 4 1 1.86 26.93 75.40 o -8 4 1 1492.17 1310.06 103.67 o -7 4 1 1117.40 1269.67 72.71 o -6 4 1 2370.79 2430.28 331.22 o -5 4 1 2795.41 2268.71 224.85 o -4 4 1 99.17 43.09 68.67 o -3 4 1 135.79 161.57 60.59 o -2 4 1 2193.45 2182.54 92.90 o -1 4 1 481.57 363.53 71.36 o 0 4 1 3355.00 3480.49 144.07 o 1 4 1 9742.25 10003.87 239.66 o 2 4 1 19265.16 18638.45 381.04 o 3 4 1 176.00 122.52 47.12 o 4 4 1 8146.71 7908.85 527.80 o 5 4 1 49.37 227.54 258.51 o 6 4 1 3609.72 3306.80 152.15 o 7 4 1 3602.77 3426.63 109.06 o 8 4 1 1361.11 1384.12 83.48 o 9 4 1 104.44 72.71 76.75 o 10 4 1 43.44 40.39 45.78 o 11 4 1 457.62 455.09 74.05 o 12 4 1 59.20 76.75 61.94 o 13 4 1 155.89 203.31 110.41 o 14 4 1 132.92 146.76 90.21 o 15 4 1 49.04 18.85 105.02 o 16 4 1 76.75 126.56 111.75 o -16 5 1 0.22 47.12 117.14 o -15 5 1 0.87 4.04 105.02 o -14 5 1 64.48 68.67 105.02 o -13 5 1 24.16 17.50 71.36 o -12 5 1 12.06 44.43 111.75 o -11 5 1 92.17 52.51 110.41 o -10 5 1 897.22 717.64 119.83 o -9 5 1 1001.59 1276.40 80.78 o -8 5 1 5.50 9.42 49.82 o -7 5 1 167.99 100.98 117.14 o -6 5 1 22.42 152.15 98.29 o -5 5 1 585.43 469.90 74.05 o -4 5 1 8376.28 8639.96 461.82 o -3 5 1 592.07 678.59 140.03 o -2 5 1 2264.00 2298.33 96.94 o -1 5 1 3287.99 3573.39 175.03 o 0 5 1 447.40 465.86 57.90 o 1 5 1 1136.90 1161.96 64.63 o 2 5 1 1.77 26.93 74.05 o 3 5 1 105.17 102.33 111.75 o 4 5 1 1107.92 1141.76 102.33 o 5 5 1 674.70 646.28 61.94 o 6 5 1 2211.36 2127.34 90.21 o 7 5 1 338.87 309.68 70.01 o 8 5 1 656.69 597.81 79.44 o 9 5 1 132.73 109.06 87.52 o 10 5 1 506.35 508.95 245.05 o 11 5 1 230.82 135.99 111.75 o 12 5 1 533.75 595.12 80.78 o 13 5 1 0.36 2.69 71.36 o 14 5 1 22.11 63.28 100.98 o 15 5 1 109.00 68.67 51.16 o 16 5 1 7.31 114.45 165.61 o -15 6 1 181.13 181.77 75.40 o -14 6 1 3.23 2.69 103.67 o -13 6 1 377.44 323.14 71.36 o -12 6 1 103.61 197.92 110.41 o -11 6 1 430.80 153.49 76.75 o -10 6 1 40.32 63.28 103.67 o -9 6 1 1165.27 1009.81 79.44 o -8 6 1 237.57 184.46 80.78 o -7 6 1 101.53 49.82 75.40 o -6 6 1 1775.02 1650.71 265.24 o -5 6 1 115.17 95.60 78.09 o -4 6 1 2.10 25.58 56.55 o -3 6 1 1999.01 1808.24 80.78 o -2 6 1 7274.22 7733.82 811.89 o -1 6 1 7760.43 7226.22 290.83 o 0 6 1 1547.90 1372.00 210.04 o 1 6 1 4675.23 4245.25 669.17 o 2 6 1 695.48 869.79 278.71 o 3 6 1 1012.58 1136.38 65.97 o 4 6 1 1247.12 1075.79 281.40 o 5 6 1 5999.75 5536.46 175.03 o 6 6 1 244.45 243.70 137.33 o 7 6 1 718.12 771.50 105.02 o 8 6 1 146.02 95.60 67.32 o 9 6 1 1828.31 1961.73 91.56 o 10 6 1 409.39 441.62 74.05 o 11 6 1 635.34 736.49 122.52 o 12 6 1 151.58 298.90 149.45 o 13 6 1 196.96 119.83 70.01 o 14 6 1 3.47 12.12 109.06 o 15 6 1 2.11 18.85 109.06 o -15 7 1 8.35 9.42 55.20 o -14 7 1 230.77 118.48 113.10 o -13 7 1 296.04 346.03 72.71 o -12 7 1 330.93 360.84 71.36 o -11 7 1 59.26 40.39 49.82 o -10 7 1 208.44 239.66 74.05 o -9 7 1 75.35 87.52 100.98 o -8 7 1 585.90 455.09 71.36 o -7 7 1 80.85 169.65 98.29 o -6 7 1 1994.94 2042.51 343.34 o -5 7 1 105.75 165.61 133.30 o -4 7 1 1537.07 1428.55 211.39 o -3 7 1 90.69 41.74 78.09 o -2 7 1 126.70 87.52 60.59 o -1 7 1 488.19 755.34 91.56 o 0 7 1 81.45 83.48 59.24 o 1 7 1 549.44 537.22 142.72 o 2 7 1 2.12 13.46 80.78 o 3 7 1 34.30 122.52 78.09 o 4 7 1 2174.18 2248.52 102.33 o 5 7 1 575.97 694.75 153.49 o 6 7 1 2856.12 2962.12 309.68 o 7 7 1 544.31 679.94 70.01 o 8 7 1 1967.81 2060.02 91.56 o 9 7 1 485.39 412.00 153.49 o 10 7 1 546.72 626.08 79.44 o 11 7 1 1881.18 1713.99 96.94 o 12 7 1 1.81 22.89 100.98 o 13 7 1 330.14 382.38 72.71 o 14 7 1 0.05 2.69 51.16 o 15 7 1 0.03 29.62 78.09 o -14 8 1 7.82 2.69 52.51 o -13 8 1 16.85 67.32 109.06 o -12 8 1 471.53 266.59 72.71 o -11 8 1 26.04 47.12 95.60 o -10 8 1 169.56 282.75 75.40 o -9 8 1 514.31 483.36 79.44 o -8 8 1 13.39 57.90 99.63 o -7 8 1 987.23 819.97 79.44 o -6 8 1 354.53 232.93 67.32 o -5 8 1 2825.91 3049.63 191.19 o -4 8 1 221.63 204.66 172.34 o -3 8 1 7977.62 8595.52 258.51 o -2 8 1 4420.68 4518.57 133.30 o -1 8 1 355.01 541.26 135.99 o 0 8 1 281.78 293.52 74.05 o 1 8 1 357.84 254.47 105.02 o 2 8 1 121.73 95.60 72.71 o 3 8 1 50.15 74.05 99.63 o 4 8 1 876.61 924.99 87.52 o 5 8 1 1411.67 1413.74 122.52 o 6 8 1 18.86 68.67 95.60 o 7 8 1 815.17 700.14 78.09 o 8 8 1 268.72 232.93 72.71 o 9 8 1 230.61 231.58 75.40 o 10 8 1 169.58 105.02 72.71 o 11 8 1 0.45 63.28 65.97 o 12 8 1 106.05 203.31 100.98 o 13 8 1 3.65 16.16 109.06 o 14 8 1 94.92 87.52 111.75 o -14 9 1 24.05 59.24 56.55 o -13 9 1 80.34 51.16 113.10 o -12 9 1 29.75 33.66 109.06 o -11 9 1 204.09 216.77 71.36 o -10 9 1 92.45 60.59 47.12 o -9 9 1 17.90 48.47 105.02 o -8 9 1 0.84 4.04 105.02 o -7 9 1 237.37 335.26 76.75 o -6 9 1 314.56 418.74 76.75 o -5 9 1 159.91 79.44 102.33 o -4 9 1 160.04 83.48 68.67 o -3 9 1 2711.56 2718.41 99.63 o -2 9 1 18.37 102.33 133.30 o -1 9 1 350.56 305.64 214.08 o 0 9 1 212.14 197.92 80.78 o 1 9 1 1227.25 1393.54 95.60 o 2 9 1 1844.32 2165.04 107.71 o 3 9 1 4686.90 4155.04 125.22 o 4 9 1 111.93 141.37 70.01 o 5 9 1 3389.33 4157.73 121.18 o 6 9 1 2.90 6.73 100.98 o 7 9 1 7.25 25.58 49.82 o 8 9 1 44.48 55.20 74.05 o 9 9 1 123.48 47.12 52.51 o 10 9 1 46.51 35.01 100.98 o 11 9 1 28.08 26.93 106.37 o 12 9 1 1.21 5.39 109.06 o 13 9 1 289.91 367.57 78.09 o -13 10 1 2.24 13.46 122.52 o -12 10 1 197.75 119.83 117.14 o -11 10 1 9.74 64.63 72.71 o -10 10 1 7.92 16.16 48.47 o -9 10 1 370.23 117.14 105.02 o -8 10 1 122.10 115.79 53.86 o -7 10 1 356.51 125.22 111.75 o -6 10 1 143.89 127.91 75.40 o -5 10 1 5.54 28.27 105.02 o -4 10 1 359.49 346.03 75.40 o -3 10 1 409.90 409.31 74.05 o -2 10 1 122.16 72.71 102.33 o -1 10 1 293.54 359.49 72.71 o 0 10 1 74.85 290.83 71.36 o 1 10 1 134.90 184.46 102.33 o 2 10 1 2532.93 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18.85 61.94 o -1 6 27 80.87 65.97 64.63 o 0 6 27 25.24 100.98 133.30 o 1 6 27 34.11 141.37 133.30 o 2 6 27 3.35 25.58 64.63 o 3 6 27 85.02 72.71 67.32 o 4 6 27 0.95 80.78 144.07 o -4 7 27 98.38 153.49 65.97 o -3 7 27 0.11 67.32 134.64 o -2 7 27 116.54 321.79 95.60 o -1 7 27 6.30 22.89 135.99 o 0 7 27 119.98 294.87 96.94 o 1 7 27 3.18 61.94 68.67 o 2 7 27 104.43 30.97 68.67 o -8 0 28 0.98 55.20 126.56 o -6 0 28 27.17 13.46 56.55 o -4 0 28 27.04 84.82 117.14 o -2 0 28 0.17 56.55 82.13 o 0 0 28 511.32 774.19 91.56 o 2 0 28 42.91 60.59 127.91 o 4 0 28 22.78 63.28 119.83 o 6 0 28 153.42 281.40 90.21 o -8 1 28 6.16 65.97 125.22 o -7 1 28 37.90 126.56 92.90 o -6 1 28 66.41 37.70 87.52 o -5 1 28 25.67 14.81 87.52 o -4 1 28 9.18 110.41 100.98 o -3 1 28 65.75 49.82 88.86 o -2 1 28 186.83 208.69 153.49 o -1 1 28 0.74 64.63 115.79 o 0 1 28 29.89 152.15 106.37 o 1 1 28 99.14 161.57 115.79 o 2 1 28 16.53 29.62 91.56 o 3 1 28 68.72 65.97 126.56 o 4 1 28 2.76 29.62 91.56 o 5 1 28 27.77 49.82 59.24 o 6 1 28 4.53 17.50 61.94 o -8 2 28 52.29 44.43 95.60 o -7 2 28 35.18 61.94 121.18 o -6 2 28 0.23 64.63 121.18 o -5 2 28 25.43 63.28 91.56 o -4 2 28 33.72 83.48 119.83 o -3 2 28 75.73 78.09 102.33 o -2 2 28 278.34 134.64 109.06 o -1 2 28 59.05 87.52 127.91 o 0 2 28 3.16 90.21 125.22 o 1 2 28 138.55 207.35 114.45 o 2 2 28 123.73 37.70 113.10 o 3 2 28 120.10 74.05 106.37 o 4 2 28 15.39 37.70 127.91 o 5 2 28 7.17 48.47 92.90 o 6 2 28 61.35 107.71 78.09 o -7 3 28 24.55 70.01 125.22 o -6 3 28 5.69 40.39 127.91 o -5 3 28 17.58 51.16 126.56 o -4 3 28 6.51 75.40 127.91 o -3 3 28 3.82 8.08 57.90 o -2 3 28 17.71 91.56 84.82 o -1 3 28 39.71 57.90 125.22 o 0 3 28 152.13 79.44 134.64 o 1 3 28 78.04 30.97 63.28 o 2 3 28 12.30 105.02 133.30 o 3 3 28 28.86 83.48 135.99 o 4 3 28 67.35 153.49 189.84 o 5 3 28 0.00 2.69 61.94 o -6 4 28 0.61 65.97 134.64 o -5 4 28 24.80 74.05 129.26 o -4 4 28 29.04 119.83 129.26 o -3 4 28 23.99 70.01 125.22 o -2 4 28 0.60 39.05 133.30 o -1 4 28 112.51 117.14 90.21 o 0 4 28 73.48 158.88 88.86 o 1 4 28 70.40 47.12 65.97 o 2 4 28 10.16 25.58 137.33 o 3 4 28 45.55 64.63 137.33 o 4 4 28 26.60 64.63 141.37 o 5 4 28 45.46 41.74 134.64 o -5 5 28 16.08 111.75 130.60 o -4 5 28 45.61 88.86 134.64 o -3 5 28 2.48 79.44 135.99 o -2 5 28 8.98 107.71 135.99 o -1 5 28 3.41 1.35 63.28 o 0 5 28 82.88 63.28 64.63 o 1 5 28 15.27 59.24 63.28 o 2 5 28 15.19 76.75 140.03 o 3 5 28 4.87 6.73 140.03 o 4 5 28 13.29 48.47 68.67 o -4 6 28 49.06 47.12 138.68 o -3 6 28 15.98 61.94 65.97 o -2 6 28 16.74 41.74 135.99 o -1 6 28 64.52 200.62 95.60 o 0 6 28 0.06 44.43 137.33 o 1 6 28 0.34 84.82 142.72 o 2 6 28 43.35 61.94 68.67 o -7 0 29 20.38 44.43 60.59 o -5 0 29 63.74 65.97 123.87 o -3 0 29 14.35 67.32 119.83 o -1 0 29 218.95 220.81 87.52 o 1 0 29 1.46 13.46 130.60 o 3 0 29 70.21 72.71 131.95 o 5 0 29 48.37 57.90 127.91 o -7 1 29 119.85 95.60 130.60 o -6 1 29 3.12 91.56 86.17 o -5 1 29 17.04 80.78 122.52 o -4 1 29 107.97 96.94 105.02 o -3 1 29 1.20 2.69 88.86 o -2 1 29 208.51 224.85 84.82 o -1 1 29 19.32 48.47 123.87 o 0 1 29 421.42 339.30 90.21 o 1 1 29 39.28 102.33 130.60 o 2 1 29 169.56 249.09 187.15 o 3 1 29 26.22 80.78 75.40 o 4 1 29 17.81 52.51 127.91 o 5 1 29 21.74 39.05 130.60 o -6 2 29 241.90 239.66 91.56 o -5 2 29 4.49 59.24 122.52 o -4 2 29 143.98 164.26 109.06 o -3 2 29 48.22 113.10 125.22 o -2 2 29 10.94 137.33 110.41 o -1 2 29 110.04 47.12 92.90 o 0 2 29 26.34 32.31 133.30 o 1 2 29 345.96 309.68 172.34 o 2 2 29 136.09 75.40 111.75 o 3 2 29 0.48 44.43 133.30 o 4 2 29 28.62 103.67 131.95 o -6 3 29 7.58 59.24 131.95 o -5 3 29 175.41 72.71 131.95 o -4 3 29 55.89 36.35 61.94 o -3 3 29 70.53 98.29 125.22 o -2 3 29 35.54 65.97 129.26 o -1 3 29 146.12 57.90 127.91 o 0 3 29 3.99 79.44 130.60 o 1 3 29 95.36 99.63 134.64 o 2 3 29 1.13 61.94 137.33 o 3 3 29 167.77 265.24 98.29 o 4 3 29 5.11 36.35 140.03 o -5 4 29 49.51 74.05 135.99 o -4 4 29 36.38 74.05 133.30 o -3 4 29 36.24 88.86 134.64 o -2 4 29 8.63 40.39 63.28 o -1 4 29 172.18 278.71 95.60 o 0 4 29 4.57 111.75 135.99 o 1 4 29 32.87 49.82 96.94 o 2 4 29 255.50 165.61 98.29 o 3 4 29 0.14 22.89 146.76 o -3 5 29 0.40 63.28 92.90 o -2 5 29 150.60 172.34 140.03 o -1 5 29 20.71 75.40 141.37 o 0 5 29 99.66 184.46 201.96 o 1 5 29 5.43 70.01 140.03 o -4 0 30 14.89 53.86 60.59 o -2 0 30 9.82 24.24 57.90 o 0 0 30 297.80 170.99 64.63 o 2 0 30 2.87 57.90 133.30 o -5 1 30 96.12 88.86 79.44 o -4 1 30 2.80 2.69 94.25 o -3 1 30 100.97 25.58 96.94 o -2 1 30 42.01 44.43 125.22 o -1 1 30 201.90 109.06 134.64 o 0 1 30 61.81 64.63 98.29 o 1 1 30 0.62 16.16 65.97 o 2 1 30 114.83 133.30 118.48 o 3 1 30 4.88 10.77 98.29 o -4 2 30 25.90 130.60 137.33 o -3 2 30 25.21 100.98 135.99 o -2 2 30 20.39 60.59 63.28 o -1 2 30 2.11 39.05 131.95 o 0 2 30 102.34 35.01 103.67 o 1 2 30 154.74 129.26 103.67 o 2 2 30 5.38 33.66 138.68 o 3 2 30 61.87 142.72 168.30 o -3 3 30 12.35 55.20 135.99 o -2 3 30 187.82 71.36 64.63 o -1 3 30 0.02 57.90 134.64 o 0 3 30 95.96 113.10 96.94 o 1 3 30 15.08 37.70 138.68 o 2 3 30 387.43 222.16 148.11 o -1 4 30 31.52 94.25 144.07 o -1 0 31 145.56 39.05 133.30 o -1 1 31 0.12 63.28 134.64 o # # # End of structure factors for QD0063 # #