data_1542473 _cell_angle_alpha 90.000 _cell_angle_beta 99.982 _cell_angle_gamma 90.000 _cell_length_a 21.4945 _cell_length_b 6.4300 _cell_length_c 19.1928 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file sj4003Isup2.hkl _cod_data_source_block I _shelx_title ' VERS1 IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 30783.02 28512.13 638.29 o 6 0 0 693.98 512.81 92.25 o 8 0 0 9587.27 9291.36 96.91 o 10 0 0 1638.33 1876.11 106.10 o 12 0 0 1753.03 1451.09 157.77 o 14 0 0 35.17 19.70 54.96 o 16 0 0 60.54 61.54 42.01 o 18 0 0 0.02 25.39 48.15 o 20 0 0 543.06 590.53 64.69 o 22 0 0 1.83 -46.16 46.16 o 24 0 0 52.61 16.87 37.86 o 1 1 0 7057.68 6771.39 188.30 o 3 1 0 55.66 -1.96 77.39 o 7 1 0 8210.33 7691.01 134.31 o 9 1 0 3831.97 3555.85 90.31 o 11 1 0 2239.54 2091.70 48.85 o 13 1 0 397.57 426.64 33.29 o 15 1 0 1129.82 1212.40 37.19 o 17 1 0 20.64 12.96 32.01 o 19 1 0 821.56 848.95 31.78 o 21 1 0 4.42 -23.37 24.84 o 23 1 0 5.20 23.43 26.93 o 0 2 0 14802.00 13192.64 191.04 o 2 2 0 6159.49 5368.36 187.65 o 4 2 0 4169.14 3767.04 82.90 o 6 2 0 2307.56 2413.13 69.70 o 8 2 0 42.36 5.74 47.27 o 10 2 0 3280.73 3066.82 70.17 o 12 2 0 516.73 553.93 40.72 o 14 2 0 358.39 429.24 32.08 o 16 2 0 8.45 4.26 31.58 o 18 2 0 3.74 -13.83 26.50 o 20 2 0 5.14 24.61 26.93 o 22 2 0 0.03 51.26 35.78 o 24 2 0 3.80 22.54 28.02 o 1 3 0 164.66 234.54 64.27 o 3 3 0 222.26 201.98 66.59 o 5 3 0 5178.50 5338.71 144.00 o 7 3 0 179.25 215.18 45.98 o 9 3 0 153.61 142.37 39.08 o 11 3 0 14.87 -14.00 35.07 o 13 3 0 504.17 446.46 35.10 o 15 3 0 1432.38 1268.52 42.64 o 17 3 0 0.82 24.48 26.00 o 19 3 0 105.27 84.55 27.14 o 21 3 0 25.87 27.07 29.34 o 23 3 0 8.42 53.69 30.48 o 0 4 0 10528.01 11536.29 318.06 o 2 4 0 29.71 24.02 55.18 o 4 4 0 84.92 93.94 54.72 o 6 4 0 10.59 25.25 41.41 o 8 4 0 3.50 2.24 40.18 o 10 4 0 0.34 -8.53 38.11 o 12 4 0 5.06 21.53 30.84 o 14 4 0 249.28 297.76 31.74 o 16 4 0 0.30 -17.32 31.76 o 18 4 0 31.84 1.13 32.88 o 20 4 0 148.23 61.07 25.42 o 1 5 0 94.25 91.95 42.29 o 3 5 0 2.12 -6.68 48.61 o 5 5 0 592.71 635.07 48.29 o 7 5 0 52.86 37.77 43.87 o 9 5 0 3.13 -25.37 44.95 o 11 5 0 5.12 0.03 37.48 o 13 5 0 75.07 86.63 32.21 o 15 5 0 1.04 705.17 407.48 o 17 5 0 0.53 -30.86 30.86 o 19 5 0 110.96 57.19 26.35 o 0 6 0 237.96 224.15 66.83 o 2 6 0 200.86 147.69 51.79 o 4 6 0 5.39 32.50 40.82 o 6 6 0 275.00 266.56 38.85 o 8 6 0 0.06 17.08 37.04 o 10 6 0 208.48 200.91 52.04 o 12 6 0 24.38 -16.54 36.42 o 14 6 0 12.14 -13.49 35.89 o 3 7 0 0.01 -11.77 41.21 o 5 7 0 19.29 23.44 37.59 o 7 7 0 14.43 24.95 35.29 o 9 7 0 0.25 15.08 34.91 o -25 1 1 35.67 42.83 30.89 o -23 1 1 50.14 52.85 27.32 o -21 1 1 85.71 136.27 27.12 o -19 1 1 2.95 47.33 31.30 o -17 1 1 5.61 -8.19 32.85 o -15 1 1 425.51 508.75 30.32 o -13 1 1 0.45 9.63 30.66 o -11 1 1 1062.92 1072.57 39.96 o -9 1 1 4770.94 5132.67 103.90 o -7 1 1 21.30 -7.00 44.03 o -5 1 1 40952.94 37776.16 577.09 o -3 1 1 42626.59 39719.45 863.47 o -1 1 1 3242.64 3567.36 119.47 o 1 1 1 8419.26 7883.08 189.73 o 3 1 1 1441.09 1552.54 87.29 o 5 1 1 53136.68 49151.33 626.93 o 7 1 1 1534.37 1430.43 47.28 o 9 1 1 803.78 820.96 49.47 o 11 1 1 30.07 15.71 30.61 o 13 1 1 389.54 455.36 36.41 o 15 1 1 245.26 250.62 31.25 o 17 1 1 69.14 91.35 34.78 o 19 1 1 15.99 -20.42 28.85 o 21 1 1 6.39 -29.65 29.65 o 23 1 1 89.69 66.16 27.28 o -24 2 1 3.73 57.00 29.67 o -22 2 1 28.12 7.46 32.58 o -20 2 1 70.11 73.95 29.58 o -18 2 1 506.27 529.37 30.93 o -16 2 1 64.91 49.94 31.67 o -14 2 1 3313.64 3714.92 47.97 o -12 2 1 167.15 168.58 38.07 o -10 2 1 19917.48 20867.18 243.70 o -8 2 1 2832.34 2914.87 55.54 o -6 2 1 37.72 105.37 46.44 o -4 2 1 8399.14 8093.77 109.66 o -2 2 1 531.47 559.17 72.55 o 0 2 1 409.79 428.26 79.26 o 2 2 1 8348.63 7889.61 261.76 o 4 2 1 11053.31 11282.60 258.42 o 6 2 1 62.87 39.08 48.79 o 8 2 1 513.69 476.06 42.23 o 10 2 1 11711.74 11436.94 190.86 o 12 2 1 1678.37 1861.48 41.03 o 14 2 1 64.76 68.09 34.00 o 16 2 1 728.56 827.80 38.51 o 18 2 1 155.20 125.84 24.94 o 20 2 1 16.73 41.17 30.29 o 22 2 1 12.89 40.09 25.66 o 24 2 1 22.23 11.70 29.02 o -23 3 1 1.59 4.42 32.68 o -21 3 1 166.00 131.94 28.03 o -19 3 1 162.21 170.78 31.84 o -17 3 1 131.29 148.66 37.19 o -15 3 1 94.29 88.82 31.20 o -13 3 1 90.43 82.01 30.79 o -11 3 1 204.28 186.29 41.89 o -9 3 1 1408.31 1650.89 49.04 o -7 3 1 774.29 787.17 52.23 o -5 3 1 715.67 922.97 62.37 o -3 3 1 9038.08 9001.03 247.18 o -1 3 1 7731.83 7525.61 129.35 o 1 3 1 1110.40 1228.26 66.65 o 3 3 1 5969.02 6006.31 84.14 o 5 3 1 8607.75 8653.08 283.16 o 7 3 1 758.05 654.89 49.36 o 9 3 1 53.07 48.98 37.50 o 11 3 1 115.28 102.57 36.14 o 13 3 1 184.24 189.13 33.10 o 15 3 1 1695.47 1633.64 38.88 o 17 3 1 622.12 617.35 29.02 o 19 3 1 6.31 23.62 27.09 o 21 3 1 52.08 112.60 29.33 o -20 4 1 145.27 108.29 32.46 o -18 4 1 27.68 24.96 31.18 o -16 4 1 82.02 162.19 29.04 o -14 4 1 693.65 717.16 37.50 o -12 4 1 432.17 436.00 38.79 o -10 4 1 36.74 0.98 38.95 o -8 4 1 420.49 452.73 45.14 o -6 4 1 33.49 8.28 52.00 o -4 4 1 3.67 -17.80 55.62 o -2 4 1 214.91 191.35 49.36 o 0 4 1 173.91 196.90 50.53 o 2 4 1 741.53 769.65 55.73 o 4 4 1 987.75 949.17 60.87 o 6 4 1 0.06 2.09 43.12 o 8 4 1 55.34 82.97 40.52 o 10 4 1 162.19 155.72 35.55 o 12 4 1 10.39 36.23 30.53 o 14 4 1 137.63 119.40 33.80 o 16 4 1 122.86 77.75 28.36 o 18 4 1 12.75 -10.06 29.46 o 20 4 1 207.96 200.29 39.17 o -19 5 1 31.14 -27.53 29.92 o -17 5 1 13.78 5.87 27.99 o -15 5 1 24.81 49.56 32.66 o -13 5 1 108.67 58.96 32.38 o -11 5 1 82.95 62.68 32.93 o -9 5 1 0.50 -6.52 42.41 o -7 5 1 67.03 102.50 44.97 o -5 5 1 723.76 644.87 51.80 o -3 5 1 71.73 59.44 56.44 o -1 5 1 262.63 253.80 53.11 o 1 5 1 38.29 45.05 48.23 o 3 5 1 248.05 223.85 41.02 o 5 5 1 0.42 17.59 48.05 o 7 5 1 146.69 143.14 44.31 o 9 5 1 77.78 38.96 32.04 o 11 5 1 354.91 380.51 34.16 o 13 5 1 206.87 149.62 28.48 o 15 5 1 11.95 -6.45 28.90 o 17 5 1 2.92 -8.11 28.15 o -14 6 1 12.38 31.72 31.81 o -12 6 1 14.41 4.60 32.68 o -10 6 1 105.14 79.09 40.02 o -8 6 1 10.57 -13.96 35.39 o -6 6 1 63.95 55.22 34.58 o -4 6 1 27.16 -4.18 41.39 o -2 6 1 55.90 43.17 31.47 o 0 6 1 0.15 -19.39 51.01 o 2 6 1 0.23 15.16 44.16 o 4 6 1 24.66 10.31 43.34 o 6 6 1 42.86 77.36 34.83 o 8 6 1 10.48 30.38 34.89 o 10 6 1 143.56 108.64 41.09 o 12 6 1 42.65 73.16 39.30 o 14 6 1 9.32 35.36 30.77 o -9 7 1 0.04 -4.58 35.84 o -7 7 1 2.61 -6.50 36.81 o -5 7 1 93.72 52.19 57.63 o -3 7 1 41.42 33.87 46.13 o -1 7 1 67.40 34.81 56.19 o 1 7 1 48.35 22.30 157.79 o 3 7 1 3.10 -13.65 31.77 o 5 7 1 2.38 -2.47 35.99 o 7 7 1 10.91 -6.28 38.10 o 9 7 1 30.00 4.99 35.23 o -24 0 2 41.60 24.66 69.11 o -22 0 2 41.33 81.42 33.33 o -20 0 2 223.16 326.05 41.94 o -18 0 2 392.71 452.83 50.61 o -16 0 2 69.46 100.96 54.93 o -14 0 2 111.77 148.87 47.70 o -12 0 2 1912.24 1780.20 108.50 o -10 0 2 1559.29 1618.09 73.23 o -8 0 2 19192.79 17628.33 114.27 o -6 0 2 2982.70 2715.74 87.01 o -4 0 2 6.44 36.40 81.23 o -2 0 2 1709.65 2253.45 123.35 o 0 0 2 820.45 1517.16 131.18 o 4 0 2 5941.14 6131.35 167.07 o 6 0 2 21960.21 18686.34 865.42 o 8 0 2 6032.07 5566.09 169.29 o 10 0 2 3068.45 3089.38 75.14 o 12 0 2 180.78 188.24 48.18 o 14 0 2 608.75 690.22 48.53 o 16 0 2 250.30 298.10 42.06 o 18 0 2 571.11 587.41 48.98 o 20 0 2 73.82 83.13 74.65 o 22 0 2 160.71 185.43 52.81 o 24 0 2 118.08 21.05 124.04 o -25 1 2 22.89 -29.70 40.28 o -23 1 2 20.25 -1.77 29.54 o -21 1 2 138.76 109.95 25.54 o -19 1 2 42.96 31.60 29.42 o -17 1 2 33.57 141.01 29.68 o -15 1 2 86.93 122.83 32.02 o -13 1 2 9492.22 10375.23 100.05 o -11 1 2 202.13 217.93 32.77 o -9 1 2 67.82 66.19 40.91 o -7 1 2 10735.43 10635.92 74.57 o -5 1 2 4312.54 3923.69 82.96 o -3 1 2 5923.14 4944.38 80.14 o -1 1 2 675.57 752.78 92.28 o 1 1 2 2232.54 1773.99 97.05 o 3 1 2 937.09 1390.64 87.38 o 5 1 2 79.37 103.97 57.01 o 7 1 2 5660.34 5197.95 67.92 o 9 1 2 784.04 725.75 39.13 o 11 1 2 638.41 689.93 37.34 o 13 1 2 1.55 19.65 39.32 o 15 1 2 57.38 43.56 33.06 o 17 1 2 5.57 -30.85 30.85 o 19 1 2 796.75 839.71 27.14 o 21 1 2 28.21 59.13 34.79 o 23 1 2 11.95 -7.42 22.73 o -24 2 2 60.36 60.31 28.82 o -22 2 2 3.81 13.53 27.38 o -20 2 2 21.40 26.39 24.89 o -18 2 2 34.60 49.01 34.49 o -16 2 2 4.94 -21.37 31.89 o -14 2 2 0.52 -13.91 31.16 o -12 2 2 0.07 1.47 35.10 o -10 2 2 217.08 211.02 36.00 o -8 2 2 596.58 642.68 45.07 o -6 2 2 3532.38 3475.04 61.01 o -4 2 2 12.17 23.35 57.68 o -2 2 2 278.35 200.44 75.78 o 0 2 2 3507.02 3299.88 142.90 o 2 2 2 169.67 144.81 66.38 o 4 2 2 2190.30 2099.12 64.30 o 6 2 2 3099.90 3023.72 60.93 o 8 2 2 572.04 598.06 46.25 o 10 2 2 480.14 497.48 39.17 o 12 2 2 1915.16 1875.34 52.21 o 14 2 2 116.54 111.95 36.72 o 16 2 2 611.92 597.72 37.68 o 18 2 2 94.17 60.93 28.28 o 20 2 2 12.55 4.76 26.86 o 22 2 2 1.25 73.26 29.12 o -23 3 2 146.71 111.23 39.17 o -21 3 2 5.63 13.93 32.48 o -19 3 2 0.33 7.30 29.99 o -17 3 2 141.24 136.78 27.68 o -15 3 2 381.02 355.01 38.15 o -13 3 2 83.23 30.63 36.90 o -11 3 2 216.64 244.76 34.92 o -9 3 2 3.60 3.16 38.63 o -7 3 2 937.72 877.06 50.95 o -5 3 2 20.04 10.63 56.32 o -3 3 2 1641.27 1631.86 64.88 o -1 3 2 4471.46 4304.66 80.52 o 1 3 2 1.47 4.02 56.58 o 3 3 2 36.00 64.03 51.58 o 5 3 2 977.89 1023.67 55.93 o 7 3 2 141.89 135.73 43.56 o 9 3 2 46.05 26.76 38.93 o 11 3 2 48.51 61.81 32.48 o 13 3 2 767.21 745.85 38.17 o 15 3 2 25.03 51.36 34.67 o 17 3 2 625.03 555.72 49.71 o 19 3 2 30.11 -19.12 34.64 o 21 3 2 140.99 99.10 32.07 o -20 4 2 67.97 12.19 27.89 o -18 4 2 74.37 54.14 30.75 o -16 4 2 77.74 84.99 29.40 o -14 4 2 125.56 90.09 31.19 o -12 4 2 745.39 690.56 34.10 o -10 4 2 68.01 59.12 37.75 o -8 4 2 249.33 240.85 46.45 o -6 4 2 1.65 5.75 47.74 o -4 4 2 144.84 135.88 51.94 o -2 4 2 993.49 1060.90 63.60 o 0 4 2 203.95 158.48 60.38 o 2 4 2 447.66 479.12 56.50 o 4 4 2 351.84 337.06 48.12 o 6 4 2 348.38 349.10 51.65 o 8 4 2 90.61 77.43 43.78 o 10 4 2 16.19 19.14 32.27 o 12 4 2 8.21 14.57 30.99 o 14 4 2 0.60 0.08 29.56 o 16 4 2 109.57 103.16 27.34 o 18 4 2 33.68 -16.62 34.45 o 20 4 2 14.13 12.71 26.43 o -19 5 2 64.34 43.20 32.91 o -17 5 2 16.98 -7.36 32.84 o -15 5 2 524.11 501.51 35.84 o -13 5 2 20.60 14.39 28.88 o -11 5 2 82.42 46.75 37.48 o -9 5 2 436.93 347.90 42.80 o -7 5 2 583.55 579.23 47.76 o -5 5 2 121.00 146.31 47.17 o -3 5 2 236.73 228.38 54.51 o -1 5 2 34.63 45.74 58.40 o 1 5 2 312.66 323.57 54.99 o 3 5 2 78.26 70.02 49.39 o 5 5 2 31.24 52.04 47.31 o 7 5 2 349.53 357.09 39.38 o 9 5 2 147.51 153.61 35.07 o 11 5 2 13.26 13.92 32.32 o 13 5 2 97.41 48.30 30.74 o 15 5 2 0.09 6.82 29.02 o 17 5 2 2.46 21.01 28.96 o -14 6 2 29.67 33.35 49.79 o -12 6 2 2.52 -27.22 36.11 o -10 6 2 189.91 130.64 38.41 o -8 6 2 103.09 27.59 39.66 o -6 6 2 395.81 347.92 47.81 o -4 6 2 397.70 357.27 52.42 o -2 6 2 5.88 10.61 57.03 o 0 6 2 309.91 326.35 65.24 o 2 6 2 21.22 36.11 33.45 o 4 6 2 148.09 144.79 44.94 o 6 6 2 84.73 72.15 39.25 o 8 6 2 42.75 89.88 34.90 o 10 6 2 0.48 27.32 36.39 o 12 6 2 70.85 34.20 34.44 o 14 6 2 1.64 -22.50 28.92 o -9 7 2 14.08 26.88 38.78 o -7 7 2 27.60 31.47 42.64 o -5 7 2 47.92 70.63 51.89 o -3 7 2 34.23 -4.65 41.03 o -1 7 2 4.72 15.59 52.07 o 1 7 2 65.90 76.16 74.50 o 3 7 2 66.65 56.50 47.93 o 5 7 2 5.34 11.45 38.99 o 7 7 2 0.62 9.70 37.52 o 9 7 2 0.25 15.31 35.42 o -25 1 3 14.62 -26.17 26.17 o -23 1 3 6.53 -30.39 30.55 o -21 1 3 29.48 29.72 30.74 o -19 1 3 0.99 -12.29 29.61 o -17 1 3 202.68 193.80 30.01 o -15 1 3 15.30 -28.98 32.23 o -13 1 3 89.62 95.87 33.87 o -11 1 3 155.51 204.92 34.84 o -9 1 3 1459.67 1320.59 41.80 o -7 1 3 3284.09 3073.46 51.19 o -5 1 3 4426.41 4374.06 65.63 o -3 1 3 7675.88 6171.53 93.14 o -1 1 3 1788.01 1650.54 76.85 o 1 1 3 374.85 691.24 82.70 o 3 1 3 2679.19 2773.25 101.83 o 5 1 3 3039.97 2907.43 59.05 o 7 1 3 3068.61 2775.64 57.17 o 9 1 3 2336.79 2457.76 86.89 o 11 1 3 2570.74 2582.37 44.65 o 13 1 3 18.19 25.79 35.20 o 15 1 3 827.38 862.17 38.65 o 17 1 3 4.14 22.00 30.29 o 19 1 3 87.61 108.55 40.84 o 21 1 3 15.24 -15.27 26.23 o 23 1 3 6.91 40.96 27.28 o -24 2 3 3.90 11.05 25.78 o -22 2 3 107.04 80.67 36.97 o -20 2 3 0.37 0.47 30.52 o -18 2 3 10.51 -22.57 27.38 o -16 2 3 308.79 327.81 30.74 o -14 2 3 468.41 479.37 39.89 o -12 2 3 166.82 170.29 40.60 o -10 2 3 2776.79 2929.70 52.09 o -8 2 3 15390.08 15057.93 627.94 o -6 2 3 127.20 14.87 50.66 o -4 2 3 343.97 326.06 41.82 o -2 2 3 28268.71 26756.88 275.13 o 0 2 3 5223.60 5136.40 85.93 o 2 2 3 1526.74 1370.70 60.40 o 4 2 3 213.99 169.87 59.88 o 6 2 3 1110.51 1159.07 46.64 o 8 2 3 744.51 806.18 46.79 o 10 2 3 4070.48 4124.60 59.84 o 12 2 3 83.38 80.89 34.42 o 14 2 3 590.32 615.11 37.70 o 16 2 3 148.41 145.99 28.51 o 18 2 3 116.91 74.75 30.08 o 20 2 3 21.29 49.19 34.58 o 22 2 3 41.12 17.89 41.50 o -23 3 3 110.25 66.41 34.91 o -21 3 3 98.29 73.81 28.39 o -19 3 3 82.29 81.29 27.75 o -17 3 3 137.31 160.10 33.19 o -15 3 3 4.12 -11.20 35.31 o -13 3 3 122.02 109.96 39.22 o -11 3 3 1011.07 1015.35 41.57 o -9 3 3 5.41 21.07 34.21 o -7 3 3 1090.42 972.34 51.14 o -5 3 3 453.75 454.74 54.54 o -3 3 3 3128.90 3332.80 75.01 o -1 3 3 2224.33 2166.48 87.95 o 1 3 3 487.17 471.83 57.31 o 3 3 3 4.96 -4.80 54.06 o 5 3 3 5950.69 6004.47 159.35 o 7 3 3 735.52 709.39 44.68 o 9 3 3 65.17 85.98 38.09 o 11 3 3 1901.13 1787.79 37.86 o 13 3 3 270.67 290.17 36.59 o 15 3 3 157.76 167.96 27.90 o 17 3 3 0.45 -18.34 31.23 o 19 3 3 421.19 376.34 48.06 o 21 3 3 3.42 3.49 39.99 o -20 4 3 128.99 173.21 32.91 o -18 4 3 742.08 727.38 58.61 o -16 4 3 345.61 340.47 30.91 o -14 4 3 2.74 -26.03 34.98 o -12 4 3 0.52 11.53 38.03 o -10 4 3 409.84 411.07 41.07 o -8 4 3 1522.32 1580.58 52.40 o -6 4 3 2159.06 2379.42 57.88 o -4 4 3 339.89 263.79 49.78 o -2 4 3 650.18 619.73 59.78 o 0 4 3 42.44 18.59 53.37 o 2 4 3 2943.18 3215.03 87.01 o 4 4 3 2288.63 2328.67 62.66 o 6 4 3 34.50 29.16 50.49 o 8 4 3 327.67 352.65 42.02 o 10 4 3 4.56 17.42 38.85 o 12 4 3 255.23 274.73 31.56 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