data_1542882 _audit_creation_date 16-02-08 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 105.803(9) _cell_angle_gamma 90 _cell_length_a 8.1735(7) _cell_length_b 12.9313(9) _cell_length_c 8.7300(8) _cod_data_source_file hb4017Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 2755.50 2908.66 146.40 o 3 0 0 127765.02 122106.87 1170.25 o 4 0 0 15987.00 13114.38 491.89 o 5 0 0 -109.58 6.55 101.83 < 6 0 0 540.55 454.45 141.83 o 7 0 0 -62.88 0.03 94.01 < 8 0 0 2002.06 2031.79 251.88 o 9 0 0 47.20 1.43 90.88 < 10 0 0 172.39 71.46 137.28 < 2 1 0 490.55 217.98 76.51 o 3 1 0 167516.77 166190.95 1359.14 o 4 1 0 50683.39 42314.85 871.86 o 5 1 0 6064.54 6076.61 348.33 o 6 1 0 379.24 226.81 124.32 o 7 1 0 510.37 618.09 145.57 o 8 1 0 139.59 226.74 104.42 < 9 1 0 192.54 6.35 129.51 < 10 1 0 327.92 368.78 160.73 < 1 2 0 56079.10 58220.66 469.40 o 2 2 0 36431.60 35856.60 500.89 o 3 2 0 9585.81 9169.73 326.03 o 4 2 0 28411.90 26836.37 623.65 o 5 2 0 465.50 592.21 113.21 o 6 2 0 1354.82 1357.42 182.16 o 7 2 0 4849.39 5190.59 363.20 o 8 2 0 14.24 87.66 121.58 < 9 2 0 107.83 148.25 128.30 < 10 2 0 636.93 388.02 186.48 o 1 3 0 70725.71 75511.05 704.21 o 2 3 0 54.44 25.64 48.51 < 3 3 0 150.98 159.21 57.62 < 4 3 0 16936.83 15300.85 462.81 o 5 3 0 231.41 225.93 91.68 < 6 3 0 1845.94 2179.36 208.12 o 7 3 0 208.51 239.77 103.09 < 8 3 0 2515.02 2768.02 288.16 o 9 3 0 2330.88 2135.66 327.14 o 0 4 0 25312.15 27486.80 485.51 o 1 4 0 4611.65 5086.53 216.83 o 2 4 0 47944.14 51101.88 618.15 o 3 4 0 604.65 547.27 82.32 o 4 4 0 89.34 81.16 54.65 < 5 4 0 544.77 577.47 103.39 o 6 4 0 33161.14 34144.84 774.98 o 7 4 0 3206.80 3522.40 295.41 o 8 4 0 1122.38 1279.47 210.68 o 9 4 0 1150.79 1220.52 234.46 o 1 5 0 4722.95 5134.95 222.20 o 2 5 0 33793.50 31450.83 637.36 o 3 5 0 59850.85 59537.46 846.30 o 4 5 0 226.69 92.50 69.49 o 5 5 0 19089.87 19706.62 500.85 o 6 5 0 20681.50 21131.73 596.41 o 7 5 0 514.19 666.27 148.30 o 8 5 0 37.77 22.18 120.01 < 9 5 0 65.75 24.31 209.23 < 0 6 0 55059.29 59211.40 769.93 o 1 6 0 264.76 354.75 88.74 o 2 6 0 42303.20 35769.76 824.66 o 3 6 0 22242.50 20062.15 488.17 o 4 6 0 396.61 460.01 71.70 o 5 6 0 9495.55 10439.45 345.12 o 6 6 0 3513.37 4104.73 305.70 o 7 6 0 -36.02 4.96 107.92 < 8 6 0 903.67 643.71 202.94 o 9 6 0 183.70 18.92 150.80 < 1 7 0 25641.67 24605.51 579.32 o 2 7 0 64435.10 58023.62 1096.94 o 3 7 0 3783.06 4335.25 251.53 o 4 7 0 367.36 361.57 95.01 o 5 7 0 1725.95 1945.69 188.94 o 6 7 0 313.69 448.83 115.65 < 7 7 0 311.64 269.84 138.70 < 8 7 0 72.20 92.90 156.31 < 0 8 0 362.38 350.32 92.44 o 1 8 0 261.21 205.49 92.00 < 2 8 0 12171.10 11179.44 515.48 o 3 8 0 468.64 484.72 108.59 o 4 8 0 366.33 261.02 120.82 o 5 8 0 15140.53 15036.64 615.46 o 6 8 0 27.04 1.40 110.58 < 7 8 0 1238.43 1372.80 239.69 o 8 8 0 229.41 162.21 171.32 < 1 9 0 2307.86 2657.60 207.26 o 2 9 0 3683.23 3394.08 288.13 o 3 9 0 3303.51 2892.40 271.68 o 4 9 0 244.44 264.99 106.44 < 5 9 0 14405.33 14148.76 627.70 o 6 9 0 4560.10 4433.09 377.73 o 7 9 0 101.19 41.43 153.14 < 8 9 0 -105.11 67.95 160.44 < 0 10 0 163.75 165.40 99.38 < 1 10 0 26.15 22.11 91.91 < 2 10 0 2846.04 3148.67 271.49 o 3 10 0 433.46 125.79 140.02 o 4 10 0 -55.82 46.49 101.47 < 5 10 0 1268.13 1041.55 212.90 o 6 10 0 4995.06 4790.00 437.64 o 7 10 0 164.02 73.76 133.65 < 1 11 0 458.48 656.14 116.48 o 2 11 0 25.40 64.24 100.50 < 3 11 0 1406.30 1518.69 204.60 o 4 11 0 1146.14 1222.89 203.56 o 5 11 0 76.22 221.61 127.41 < 6 11 0 97.74 80.62 129.08 < 7 11 0 224.81 40.02 168.21 < 0 12 0 2215.59 2159.46 238.38 o 1 12 0 553.92 619.35 163.37 o 2 12 0 46.84 149.17 110.79 < 3 12 0 296.10 157.45 137.36 < 4 12 0 49.92 97.40 110.13 < 5 12 0 434.86 383.77 176.18 < 6 12 0 -1.90 106.59 116.12 < 7 12 0 343.95 253.22 171.86 < 1 13 0 9956.08 9562.29 563.64 o 2 13 0 98.18 19.01 115.41 < 3 13 0 121.71 151.32 130.07 < 4 13 0 1637.90 1964.67 257.47 o 5 13 0 413.18 282.27 175.56 < 6 13 0 232.07 174.69 145.99 < 0 14 0 14986.60 14157.47 766.22 o 1 14 0 3030.01 2592.29 367.72 o 2 14 0 547.06 464.70 196.32 < 3 14 0 423.61 504.73 168.37 < 4 14 0 31.13 0.18 134.92 < 5 14 0 126.28 5.40 149.66 < 1 15 0 98.64 4.24 138.32 < 2 15 0 -349.45 17.62 205.42 < 3 15 0 802.12 663.51 214.72 o 4 15 0 232.92 255.75 139.32 < 5 15 0 249.99 8.83 129.49 < 0 16 0 56.01 0.70 157.78 < -10 1 1 77.95 93.71 133.71 < -9 1 1 79.69 121.30 110.18 < -8 1 1 1284.24 1877.82 218.83 o -7 1 1 830.51 1105.35 167.36 o -6 1 1 7570.40 7334.63 403.34 o -5 1 1 494.08 304.66 119.08 o -4 1 1 14607.58 15302.35 431.14 o -3 1 1 11344.84 11707.92 328.10 o -2 1 1 26278.16 27403.51 402.85 o -1 1 1 77253.80 0.00 577.70 x 1 1 1 179480.17 178055.69 1009.85 o 2 1 1 79503.24 79275.66 882.43 o 3 1 1 6704.49 6672.18 307.40 o 4 1 1 15274.05 14066.07 522.81 o 5 1 1 2410.64 2261.82 240.64 o 6 1 1 716.43 669.29 165.90 o 7 1 1 23.22 84.81 107.26 < 8 1 1 192.14 336.94 121.28 < 9 1 1 1044.94 795.11 214.64 o 10 1 1 353.12 485.95 152.09 < -10 2 1 825.44 627.20 214.58 o -9 2 1 1621.57 1686.49 247.36 o -8 2 1 -24.73 0.14 101.79 < -7 2 1 866.54 784.87 178.87 o -6 2 1 614.52 328.22 132.71 o -5 2 1 2706.66 2825.14 219.88 o -4 2 1 28053.04 23913.90 585.32 o -3 2 1 2722.40 2914.72 157.50 o -2 2 1 38760.73 37934.06 442.16 o -1 2 1 88096.45 87750.03 673.98 o 0 2 1 120831.75 0.00 714.71 x 1 2 1 9722.33 9826.55 235.91 o 2 2 1 3068.56 3599.30 173.50 o 3 2 1 28.89 14.72 80.76 < 4 2 1 17709.90 17858.00 562.03 o 5 2 1 6414.19 6721.10 381.09 o 6 2 1 19010.80 19365.68 712.95 o 7 2 1 104.38 183.64 128.55 < 8 2 1 143.75 292.36 114.30 < 9 2 1 183.25 120.65 135.57 < -10 3 1 447.80 202.89 181.97 < -9 3 1 481.60 0.06 199.40 < -8 3 1 17.04 17.88 112.23 < -7 3 1 2806.73 3058.80 272.43 o -6 3 1 7233.26 7208.56 386.16 o -5 3 1 593.50 592.75 112.88 o -4 3 1 4519.60 4642.89 236.18 o -3 3 1 7647.24 8175.99 242.39 o -2 3 1 5016.93 4837.96 170.99 o -1 3 1 59101.86 58425.14 659.90 o 0 3 1 124113.50 122181.41 868.60 o 1 3 1 336.63 345.08 64.30 o 2 3 1 19746.13 18429.71 441.19 o 3 3 1 12419.15 12444.99 388.76 o 4 3 1 2437.43 2418.96 203.22 o 5 3 1 13317.40 13099.93 524.94 o 6 3 1 483.19 300.44 145.80 o 7 3 1 1857.99 1830.87 248.12 o 8 3 1 320.14 430.24 132.64 < 9 3 1 228.53 187.73 158.76 < -9 4 1 1012.68 700.94 248.17 o -8 4 1 57.78 63.73 88.85 < -7 4 1 404.08 491.10 115.91 o -6 4 1 7110.11 7785.00 363.84 o -5 4 1 7930.03 8500.87 338.99 o -4 4 1 38.37 31.17 57.03 < -3 4 1 764.13 673.50 97.39 o -2 4 1 26535.96 25972.42 414.68 o -1 4 1 9373.38 9208.88 297.17 o 0 4 1 9733.15 10320.69 285.59 o 1 4 1 701.79 556.06 89.49 o 2 4 1 20041.56 16983.73 432.63 o 3 4 1 2968.59 2474.47 192.27 o 4 4 1 1575.06 1410.90 156.61 o 5 4 1 4565.98 4861.47 277.62 o 6 4 1 1648.33 1581.70 220.81 o 7 4 1 2408.80 2492.60 255.01 o 8 4 1 816.02 623.36 191.12 o 9 4 1 231.04 205.83 155.78 < 10 4 1 178.35 85.17 137.51 < -9 5 1 31.47 7.04 150.79 < -8 5 1 -31.49 7.31 102.62 < -7 5 1 1590.58 1493.45 211.39 o -6 5 1 9550.11 10167.93 434.96 o -5 5 1 28416.60 28233.54 724.55 o -4 5 1 4355.32 4624.92 234.20 o -3 5 1 2472.00 1838.02 154.39 o -2 5 1 107544.01 98429.22 1148.55 o -1 5 1 14987.85 16064.60 405.90 o 0 5 1 6617.46 6086.32 263.19 o 1 5 1 13244.28 13522.06 325.74 o 2 5 1 8834.76 8680.14 302.81 o 3 5 1 4737.38 4610.56 260.19 o 4 5 1 2006.53 2228.76 186.51 o 5 5 1 1828.86 1664.88 208.55 o 6 5 1 872.71 678.13 163.17 o 7 5 1 633.52 393.02 150.57 o 8 5 1 645.53 324.48 179.70 o 9 5 1 324.17 450.34 169.36 < -9 6 1 621.15 158.91 216.49 < -8 6 1 183.28 410.77 143.84 < -7 6 1 645.12 530.31 173.48 o -6 6 1 14922.20 15432.36 536.32 o -5 6 1 2245.69 2310.53 195.03 o -4 6 1 876.04 879.47 118.75 o -3 6 1 26446.90 25617.52 582.40 o -2 6 1 251.85 36.88 84.67 o -1 6 1 672.70 433.91 117.79 o 0 6 1 14510.77 14757.68 425.94 o 1 6 1 7354.56 6699.21 293.82 o 2 6 1 9650.29 7361.59 368.78 o 3 6 1 162.23 166.07 81.62 < 4 6 1 1036.57 1112.26 159.55 o 5 6 1 65.32 54.97 78.89 < 6 6 1 1366.84 1355.25 195.52 o 7 6 1 297.31 395.23 114.83 < 8 6 1 312.68 10.09 132.82 < -8 7 1 241.60 31.19 141.27 < -7 7 1 203.55 30.94 135.24 < -6 7 1 5772.05 5910.57 377.98 o -5 7 1 3300.01 3511.17 270.33 o -4 7 1 78.80 26.95 93.56 < -3 7 1 382.73 264.19 89.83 o -2 7 1 7076.01 6228.51 330.69 o -1 7 1 3014.59 2801.97 228.67 o 0 7 1 9994.84 9987.78 383.31 o 1 7 1 1126.18 1063.32 132.81 o 2 7 1 9996.19 9271.29 422.58 o 3 7 1 1049.72 1194.98 152.57 o 4 7 1 73.04 1.70 90.90 < 5 7 1 2786.61 2858.88 262.51 o 6 7 1 267.51 218.74 105.60 < 7 7 1 89.94 65.18 95.63 < 8 7 1 90.69 94.11 120.81 < -8 8 1 493.91 335.73 203.52 < -7 8 1 817.21 888.81 208.98 o -6 8 1 6668.11 7327.95 411.35 o -5 8 1 63.76 4.71 95.99 < -4 8 1 1182.11 1106.51 167.81 o -3 8 1 620.88 517.06 107.53 o -2 8 1 172.15 189.45 90.78 < -1 8 1 5932.57 5516.90 333.17 o 0 8 1 732.62 954.62 133.41 o 1 8 1 2889.60 2760.89 225.01 o 2 8 1 10140.64 10292.33 459.45 o 3 8 1 3936.11 3961.10 280.62 o 4 8 1 802.70 709.38 151.66 o 5 8 1 3138.00 3113.98 284.20 o 6 8 1 3543.98 3960.88 317.01 o 7 8 1 42.67 7.47 97.96 < 8 8 1 487.71 169.36 189.53 < -8 9 1 502.27 104.67 201.44 < -7 9 1 91.05 152.33 126.54 < -6 9 1 123.97 197.53 112.01 < -5 9 1 1171.27 934.93 193.71 o -4 9 1 60.30 92.02 97.25 < -3 9 1 696.94 736.09 140.52 o -2 9 1 42.98 2.54 112.14 < -1 9 1 389.45 448.63 115.56 o 0 9 1 54.82 365.88 94.02 < 1 9 1 433.35 453.66 116.29 o 2 9 1 461.03 504.05 127.62 o 3 9 1 5218.65 4776.87 341.11 o 4 9 1 3039.56 3303.18 268.50 o 5 9 1 6646.38 6579.45 421.42 o 6 9 1 9166.82 8873.11 512.94 o 7 9 1 78.71 54.91 134.90 < -8 10 1 363.33 346.46 169.51 < -7 10 1 -41.46 79.82 133.23 < -6 10 1 445.81 393.42 175.44 < -5 10 1 874.40 1077.00 191.37 o -4 10 1 148.05 209.73 107.66 < -3 10 1 440.89 363.02 142.92 o -2 10 1 1352.82 1072.86 203.41 o -1 10 1 1581.24 1711.31 191.91 o 0 10 1 9069.75 9151.63 447.53 o 1 10 1 18354.63 18434.00 609.46 o 2 10 1 407.47 214.21 132.86 o 3 10 1 1056.43 1315.77 171.99 o 4 10 1 4546.28 5108.33 339.97 o 5 10 1 624.15 466.03 169.57 o 6 10 1 1953.61 2073.20 272.50 o 7 10 1 381.30 638.25 153.85 < -8 11 1 -256.79 48.50 149.34 < -7 11 1 136.70 91.13 150.54 < -6 11 1 -17.99 0.00 112.74 < -5 11 1 549.26 702.19 174.92 o -4 11 1 1927.69 1691.01 264.42 o -3 11 1 184.82 372.11 108.63 < -2 11 1 -19.51 45.10 130.61 < -1 11 1 107.80 19.08 113.62 < 0 11 1 18467.40 18749.51 633.34 o 1 11 1 3438.18 3344.13 332.16 o 2 11 1 -89.84 30.91 111.55 < 3 11 1 1743.61 2071.77 223.50 o 4 11 1 116.26 7.66 119.81 < 5 11 1 1039.64 842.06 209.21 o 6 11 1 -57.60 3.42 149.44 < -7 12 1 346.71 169.83 160.55 < -6 12 1 23.21 21.67 134.66 < -5 12 1 78.22 226.77 136.46 < -4 12 1 4681.26 4957.27 410.41 o -3 12 1 6100.44 5779.36 441.72 o -2 12 1 5.20 23.85 110.69 < -1 12 1 10022.91 10849.61 512.07 o 0 12 1 21190.96 21062.94 760.53 o 1 12 1 -10.75 9.54 111.52 < 2 12 1 298.79 233.48 131.67 < 3 12 1 -20.74 14.61 106.33 < 4 12 1 54.63 0.42 110.70 < 5 12 1 -5.63 13.25 187.71 < 6 12 1 344.63 209.84 154.68 < -6 13 1 -1.91 0.63 134.21 < -5 13 1 -32.74 4.40 130.26 < -4 13 1 247.43 141.83 154.15 < -3 13 1 66.22 8.95 122.64 < -2 13 1 102.83 147.35 122.29 < -1 13 1 852.50 954.32 206.03 o 0 13 1 4007.65 4048.04 400.96 o 1 13 1 265.69 254.48 123.46 < 2 13 1 -79.91 8.54 126.38 < 3 13 1 38.16 150.14 127.21 < 4 13 1 3.03 35.14 106.37 < 5 13 1 -63.47 106.97 125.64 < 6 13 1 -112.20 5.24 155.41 < -6 14 1 -146.41 93.71 158.59 < -5 14 1 194.83 63.97 134.37 < -4 14 1 174.99 240.20 146.54 < -3 14 1 364.92 119.13 163.87 < -2 14 1 -265.86 1.23 175.84 < -1 14 1 263.48 724.24 145.40 < 0 14 1 4953.92 4680.36 456.22 o 1 14 1 544.16 383.70 192.68 < 2 14 1 329.61 0.88 182.61 < 3 14 1 1906.06 1476.76 293.09 o 4 14 1 49.79 147.02 135.95 < 5 14 1 96.15 1.17 127.14 < -5 15 1 328.48 232.21 156.01 < -3 15 1 -36.52 0.17 116.06 < -2 15 1 285.67 235.06 188.02 < -1 15 1 217.30 51.95 168.97 < 0 15 1 752.91 632.10 232.88 o 1 15 1 251.24 399.78 180.50 < 2 15 1 275.49 67.41 186.87 < 3 15 1 876.61 555.41 250.51 o 4 15 1 502.30 539.25 179.37 < 0 16 1 1.15 1.32 135.94 < 1 16 1 27.66 83.80 121.62 < -10 0 2 -168.56 33.42 144.15 < -9 0 2 2115.49 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432.22 o 3 1 2 2240.35 2276.50 172.42 o 4 1 2 237.65 278.89 90.60 < 5 1 2 1727.85 1613.02 229.15 o 6 1 2 10842.75 10622.99 571.76 o 7 1 2 1336.29 1429.48 234.05 o 8 1 2 113.91 324.33 117.53 < 9 1 2 1234.62 1117.80 261.39 o -10 2 2 36.85 6.72 127.88 < -9 2 2 343.05 274.46 146.30 < -8 2 2 2939.03 3055.37 307.50 o -7 2 2 168.32 269.31 109.72 < -6 2 2 592.68 615.36 133.40 o -5 2 2 1720.03 1791.79 178.69 o -4 2 2 6478.01 5253.87 283.22 o -3 2 2 116429.61 116576.96 1063.51 o -2 2 2 38029.04 39392.88 535.54 o -1 2 2 114663.21 120780.16 830.87 o 0 2 2 985290.94 985016.00 2559.09 o 1 2 2 61202.05 63095.53 734.00 o 2 2 2 6608.10 7266.75 277.02 o 3 2 2 467.36 312.26 99.23 o 4 2 2 52.43 18.01 77.69 < 5 2 2 7257.09 6737.19 347.33 o 6 2 2 23542.40 22784.80 738.18 o 7 2 2 666.59 734.79 179.94 o 8 2 2 565.83 363.45 176.38 o 9 2 2 612.81 390.01 193.57 o -10 3 2 205.72 23.15 166.62 < -9 3 2 161.91 177.46 145.85 < -8 3 2 1474.40 1397.16 226.24 o -7 3 2 -28.06 21.30 94.66 < -6 3 2 177.49 88.26 117.98 < -5 3 2 2116.43 2435.10 189.09 o -4 3 2 980.50 1014.89 116.87 o -3 3 2 8628.37 10629.54 275.33 o -2 3 2 5307.20 5724.16 223.51 o -1 3 2 486.01 516.68 74.48 o 0 3 2 549552.62 555493.06 2001.17 o 1 3 2 84316.54 85354.01 861.34 o 2 3 2 40388.50 38232.28 669.12 o 3 3 2 137401.02 128305.59 1402.44 o 4 3 2 13654.35 13398.38 449.71 o 5 3 2 23396.62 24808.38 634.76 o 6 3 2 12744.67 13404.71 554.68 o 7 3 2 207.38 57.77 139.67 < 8 3 2 12.46 11.68 112.61 < 9 3 2 -51.17 141.75 138.13 < -10 4 2 823.62 845.35 242.77 o -9 4 2 -77.52 32.34 123.24 < -8 4 2 510.33 620.13 158.57 o -7 4 2 512.99 533.18 141.56 o -6 4 2 255.21 271.49 85.30 o -5 4 2 461.19 466.41 97.27 o -4 4 2 2758.11 2602.76 189.97 o -3 4 2 21136.00 19357.93 459.29 o -2 4 2 2696.15 2901.25 172.15 o -1 4 2 4781.94 4346.68 208.01 o 0 4 2 3819.55 4493.51 186.24 o 1 4 2 4240.79 3927.54 208.22 o 2 4 2 82345.98 72236.88 959.87 o 3 4 2 2058.52 2354.95 193.37 o 4 4 2 10326.30 10066.75 410.99 o 5 4 2 3067.61 3490.56 266.82 o 6 4 2 1416.41 1359.27 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