data_2240547 _cell_angle_alpha 90.000 _cell_angle_beta 104.221 _cell_angle_gamma 90.000 _cell_length_a 28.7970 _cell_length_b 8.3715 _cell_length_c 15.6207 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file rz5151Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SH049' _shelx_refln_list_code 4 _shelx_f_calc_maximum 428.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 12038.51 12130.40 362.25 o 4 0 0 14860.84 15330.51 364.29 o 6 0 0 5752.02 6148.13 164.49 o 8 0 0 7590.72 7651.38 191.72 o 10 0 0 9437.96 9800.62 235.27 o 12 0 0 16545.91 17746.05 410.53 o 14 0 0 2394.20 2742.33 65.92 o 16 0 0 689.43 698.83 18.35 o 18 0 0 373.98 440.96 16.15 o 20 0 0 43.62 29.66 3.53 o 22 0 0 1736.38 1463.35 73.46 o 24 0 0 1256.22 1170.98 43.16 o 26 0 0 7052.09 6086.16 292.76 o 28 0 0 407.25 343.63 22.00 o 30 0 0 110.16 129.64 9.82 o 32 0 0 263.87 258.98 12.64 o 1 1 0 2322.67 2362.75 23.07 o 3 1 0 8635.94 9386.70 128.91 o 5 1 0 74.22 51.42 0.83 o 7 1 0 972.23 961.92 10.78 o 9 1 0 8282.03 8834.97 129.48 o 11 1 0 1270.25 1201.60 15.72 o 13 1 0 1762.57 1681.28 24.04 o 15 1 0 1548.24 1431.15 18.97 o 17 1 0 575.77 573.85 9.17 o 19 1 0 1229.34 1063.67 26.41 o 21 1 0 1943.50 1695.59 41.99 o 23 1 0 3362.93 3046.53 98.04 o 25 1 0 172.44 204.83 9.85 o 27 1 0 807.12 674.89 19.71 o 29 1 0 49.83 43.38 5.93 o 31 1 0 44.99 41.02 4.10 o 33 1 0 28.63 35.09 4.34 o 0 2 0 113422.94 102261.91 4002.63 o 2 2 0 26421.00 28161.99 530.34 o 4 2 0 881.94 827.14 8.32 o 6 2 0 4361.64 4445.90 60.66 o 8 2 0 1246.66 1139.51 13.17 o 10 2 0 1034.55 900.82 10.31 o 12 2 0 3737.48 4010.00 57.34 o 14 2 0 6337.44 6624.94 99.45 o 16 2 0 326.58 312.27 4.78 o 18 2 0 1960.59 1907.13 32.19 o 20 2 0 1378.31 1247.34 38.51 o 22 2 0 1386.78 1245.62 41.16 o 24 2 0 177.58 137.30 8.01 o 26 2 0 666.49 588.99 21.93 o 28 2 0 30.78 25.92 4.51 o 30 2 0 1.59 2.37 2.35 o 32 2 0 193.65 196.52 13.14 o 1 3 0 3067.11 3737.52 45.67 o 3 3 0 1486.28 1627.96 18.02 o 5 3 0 4956.49 5472.91 72.51 o 7 3 0 7149.62 8087.53 129.17 o 9 3 0 5512.75 5943.59 90.30 o 11 3 0 11305.19 11785.70 199.80 o 13 3 0 5078.32 4714.85 83.47 o 15 3 0 968.93 878.62 17.30 o 17 3 0 139.36 138.60 6.06 o 19 3 0 878.32 834.23 21.94 o 21 3 0 5639.82 5554.42 233.96 o 23 3 0 2328.10 2425.42 80.91 o 25 3 0 591.06 590.17 25.39 o 27 3 0 281.01 283.22 16.69 o 29 3 0 37.41 46.77 5.66 o 31 3 0 132.96 126.32 7.36 o 0 4 0 2380.62 2356.24 51.83 o 2 4 0 2259.77 2178.05 38.93 o 4 4 0 119.00 125.17 2.63 o 6 4 0 1927.27 2263.59 37.56 o 8 4 0 5698.89 5788.84 96.70 o 10 4 0 6199.76 6706.03 122.04 o 12 4 0 3.78 6.49 1.61 o 14 4 0 388.64 447.16 11.83 o 16 4 0 0.83 16.11 5.80 o 18 4 0 87.77 90.63 5.50 o 20 4 0 367.11 349.99 12.46 o 22 4 0 698.16 719.42 23.95 o 24 4 0 25.72 23.33 6.65 o 26 4 0 1166.57 1135.98 53.65 o 28 4 0 1.33 1.91 4.38 o 30 4 0 96.85 80.62 5.33 o 1 5 0 31.74 27.73 2.07 o 3 5 0 1819.78 1944.15 31.81 o 5 5 0 99.55 129.52 2.98 o 7 5 0 3913.12 4616.39 94.46 o 9 5 0 2420.94 2515.21 65.36 o 11 5 0 3.40 5.32 1.78 o 13 5 0 102.40 109.95 5.17 o 15 5 0 99.21 91.85 5.08 o 17 5 0 0.35 1.47 2.07 o 19 5 0 309.97 304.04 10.68 o 21 5 0 732.29 735.77 23.96 o 23 5 0 1125.78 1126.05 32.58 o 25 5 0 236.30 237.19 11.24 o 27 5 0 58.44 57.98 6.49 o 29 5 0 73.63 70.14 5.64 o 0 6 0 2421.25 2253.32 82.32 o 2 6 0 2975.98 3118.43 79.34 o 4 6 0 513.07 446.93 13.20 o 6 6 0 1163.76 1279.62 39.00 o 8 6 0 8521.82 8345.92 286.96 o 10 6 0 1635.45 1564.70 47.67 o 12 6 0 936.35 975.49 36.51 o 14 6 0 1719.55 1738.13 86.11 o 16 6 0 758.49 728.32 35.63 o 18 6 0 334.08 332.13 16.48 o 20 6 0 2915.44 2937.33 100.76 o 22 6 0 81.20 86.92 7.84 o 24 6 0 13.51 5.95 2.68 o 26 6 0 9.92 9.75 3.26 o 1 7 0 112.10 130.12 9.73 o 3 7 0 61.39 55.87 5.51 o 5 7 0 521.95 547.56 19.30 o 7 7 0 153.89 346.14 1410.42 o 9 7 0 504.84 562.47 73.66 o 11 7 0 1718.45 1743.09 74.27 o 13 7 0 948.56 998.21 56.09 o 15 7 0 1086.15 1109.82 69.89 o 17 7 0 111.65 98.58 7.19 o 19 7 0 5.01 3.49 2.56 o 21 7 0 793.90 846.73 34.89 o 23 7 0 1095.75 1158.96 42.03 o 0 8 0 115.38 122.74 15.41 o 2 8 0 64.53 60.55 6.22 o 4 8 0 151.69 149.45 8.32 o 6 8 0 582.84 591.36 20.33 o 8 8 0 218.57 249.73 13.09 o 10 8 0 82.91 85.22 8.26 o 12 8 0 52.06 53.62 6.29 o 14 8 0 40.71 85.87 43.39 o 16 8 0 646.22 640.61 49.36 o 18 8 0 2239.85 2485.99 102.90 o 20 8 0 778.18 820.00 39.19 o 1 9 0 1087.52 1211.20 54.74 o 3 9 0 1.09 66.57 42.47 o 5 9 0 34.01 305.76 163.19 o 7 9 0 301.79 433.55 97.95 o 9 9 0 300.31 313.26 17.52 o 11 9 0 481.20 507.49 43.11 o 13 9 0 45.03 105.70 85.69 o 15 9 0 98.59 95.55 26.15 o 0 10 0 488.51 629.05 54.05 o 2 10 0 78.91 96.78 18.49 o 4 10 0 35.07 14.42 17.92 o -33 1 1 3017.09 2999.46 100.28 o -31 1 1 3282.93 3235.65 96.03 o -29 1 1 695.36 641.75 21.34 o -27 1 1 21.73 20.61 3.69 o -25 1 1 3995.24 3488.05 101.48 o -23 1 1 7829.58 7204.43 246.58 o -21 1 1 5917.73 5254.31 158.22 o -19 1 1 1863.06 1553.69 23.89 o -17 1 1 1623.16 1501.51 26.21 o -15 1 1 8645.94 9646.13 151.06 o -13 1 1 3152.07 3911.98 63.34 o -11 1 1 1342.53 1269.16 24.20 o -9 1 1 2992.47 3247.12 52.71 o -7 1 1 16.60 50.33 3.43 o -5 1 1 521.90 605.87 9.33 o -3 1 1 5183.68 5293.92 65.78 o -1 1 1 4223.54 4740.13 55.29 o 1 1 1 1355.84 1474.91 15.93 o 3 1 1 20894.57 21852.91 371.35 o 5 1 1 1381.49 1513.21 17.42 o 7 1 1 3595.94 3946.42 47.27 o 9 1 1 7394.69 8023.14 112.01 o 11 1 1 10010.05 10166.55 155.86 o 13 1 1 43142.36 46063.02 960.48 o 15 1 1 3610.39 3363.84 45.80 o 17 1 1 2294.88 2164.70 38.72 o 19 1 1 1806.75 1647.67 43.50 o 21 1 1 2504.19 2379.11 70.50 o 23 1 1 2086.40 1989.09 49.52 o 25 1 1 166.74 110.49 6.63 o 27 1 1 387.79 347.58 11.89 o 29 1 1 172.88 171.23 7.82 o 31 1 1 561.69 511.67 20.72 o -32 2 1 122.17 120.04 11.64 o -30 2 1 46.75 51.13 5.99 o -28 2 1 20.93 26.10 3.28 o -26 2 1 952.42 760.34 26.64 o -24 2 1 35.11 37.62 3.49 o -22 2 1 539.11 508.08 14.24 o -20 2 1 2329.06 2272.72 73.39 o -18 2 1 49.41 51.53 2.55 o -16 2 1 1515.81 1641.22 23.99 o -14 2 1 64.27 52.39 1.52 o -12 2 1 12213.48 13228.02 223.31 o -10 2 1 19619.17 20496.28 389.25 o -8 2 1 3319.92 3233.08 41.87 o -6 2 1 10843.92 11603.25 177.53 o -4 2 1 3923.78 4531.38 56.72 o -2 2 1 3167.43 3488.14 41.16 o 0 2 1 183491.69 139535.55 4368.60 o 2 2 1 18750.64 20813.77 401.27 o 4 2 1 5209.04 5702.49 72.13 o 6 2 1 774.82 903.51 9.19 o 8 2 1 2266.63 2272.02 25.29 o 10 2 1 3750.60 4112.46 54.94 o 12 2 1 371.90 374.07 4.96 o 14 2 1 274.16 319.97 4.55 o 16 2 1 3824.76 3677.08 61.55 o 18 2 1 1294.37 1198.17 19.04 o 20 2 1 2893.69 2588.48 96.69 o 22 2 1 1784.65 1701.98 56.56 o 24 2 1 2590.81 2591.37 85.50 o 26 2 1 6223.30 5762.39 254.86 o 28 2 1 31.23 32.95 5.43 o 30 2 1 229.98 235.57 10.73 o 32 2 1 608.49 648.01 26.01 o -31 3 1 43.89 39.63 4.31 o -29 3 1 152.44 152.12 8.90 o -27 3 1 216.05 217.97 11.03 o -25 3 1 27.89 23.82 5.49 o -23 3 1 1675.34 1600.38 67.75 o -21 3 1 214.75 200.65 12.09 o -19 3 1 2004.61 1922.51 74.50 o -17 3 1 191.53 184.53 6.97 o -15 3 1 121.44 135.30 2.82 o -13 3 1 61.63 47.98 1.54 o -11 3 1 1274.28 1233.35 15.95 o -9 3 1 0.13 3.53 0.70 o -7 3 1 4523.11 5315.68 75.76 o -5 3 1 6.77 8.67 0.59 o -3 3 1 80.82 108.18 1.42 o -1 3 1 401.05 408.58 5.67 o 1 3 1 12920.24 14030.83 239.30 o 3 3 1 4207.79 5163.39 75.12 o 5 3 1 1546.22 1458.37 17.12 o 7 3 1 3145.06 3656.14 47.85 o 9 3 1 1175.98 1284.13 15.41 o 11 3 1 16.74 24.12 1.19 o 13 3 1 89.17 136.75 2.88 o 15 3 1 43.23 43.99 2.43 o 17 3 1 359.64 342.25 14.29 o 19 3 1 310.65 288.54 11.00 o 21 3 1 188.63 207.42 12.16 o 23 3 1 719.44 735.25 32.05 o 25 3 1 1994.51 2061.92 76.64 o 27 3 1 10.66 10.60 4.69 o 29 3 1 571.18 586.70 23.16 o 31 3 1 106.59 114.84 6.01 o -30 4 1 109.28 122.57 6.94 o -28 4 1 105.43 91.92 5.84 o -26 4 1 235.35 234.16 11.56 o -24 4 1 708.11 699.95 33.73 o -22 4 1 0.88 6.23 3.10 o -20 4 1 741.48 809.15 42.13 o -18 4 1 657.79 652.12 18.69 o -16 4 1 1111.32 1186.37 31.95 o -14 4 1 5656.00 5656.77 133.74 o -12 4 1 5141.44 5664.37 106.24 o -10 4 1 2052.56 1702.61 27.98 o -8 4 1 7069.89 7341.21 133.53 o -6 4 1 3287.62 3756.21 63.50 o -4 4 1 19.46 27.23 1.30 o -2 4 1 4447.17 4682.62 79.66 o 0 4 1 6750.63 7485.96 144.12 o 2 4 1 6140.88 7040.77 115.39 o 4 4 1 3612.79 3781.19 55.93 o 6 4 1 233.73 282.98 4.22 o 8 4 1 5401.86 5641.92 94.58 o 10 4 1 344.90 382.82 6.64 o 12 4 1 196.92 200.72 4.53 o 14 4 1 2432.03 2424.90 53.23 o 16 4 1 599.80 596.49 23.08 o 18 4 1 1802.19 1928.66 55.56 o 20 4 1 9962.44 10715.59 358.72 o 22 4 1 1721.44 1652.91 47.92 o 24 4 1 3090.55 3200.10 117.63 o 26 4 1 828.22 866.48 32.51 o 28 4 1 39.60 33.16 5.57 o 30 4 1 76.49 73.47 5.60 o -29 5 1 118.84 119.01 6.06 o -27 5 1 21.27 21.33 3.52 o -25 5 1 489.23 527.22 18.59 o -23 5 1 5415.60 5187.11 193.33 o -21 5 1 866.88 857.12 30.26 o -19 5 1 7310.42 7420.47 213.73 o -17 5 1 615.46 539.96 14.92 o -15 5 1 283.80 278.68 11.25 o -13 5 1 488.68 504.31 14.68 o -11 5 1 1468.41 1405.41 47.12 o -9 5 1 1441.82 1144.73 33.45 o -7 5 1 2581.23 2790.25 56.96 o -5 5 1 308.63 305.72 6.42 o -3 5 1 1698.18 1824.40 39.55 o -1 5 1 2.58 7.65 1.25 o 1 5 1 583.62 578.43 10.17 o 3 5 1 1689.41 1767.18 31.81 o 5 5 1 2400.88 2433.57 38.89 o 7 5 1 5393.43 5703.54 125.65 o 9 5 1 385.58 408.99 9.06 o 11 5 1 5723.59 5764.83 150.41 o 13 5 1 3807.88 3809.93 131.60 o 15 5 1 2916.73 2919.51 87.57 o 17 5 1 135.76 125.15 6.89 o 19 5 1 2954.47 3112.90 92.60 o 21 5 1 3008.84 3070.96 92.17 o 23 5 1 364.32 367.45 14.49 o 25 5 1 1152.33 1204.82 40.89 o 27 5 1 50.32 60.59 6.04 o -26 6 1 394.82 408.46 16.08 o -24 6 1 166.80 161.53 7.96 o -22 6 1 8.75 17.47 3.08 o -20 6 1 29.56 27.53 4.47 o -18 6 1 1720.02 1677.54 79.81 o -16 6 1 474.24 465.06 20.57 o -14 6 1 0.31 118.93 81.96 o -12 6 1 14.67 27.85 14.49 o -10 6 1 920.96 962.47 31.23 o -8 6 1 2565.63 2589.55 79.60 o -6 6 1 560.16 566.36 18.10 o -4 6 1 112.66 103.89 6.12 o -2 6 1 373.28 354.84 9.20 o 0 6 1 492.42 465.68 12.62 o 2 6 1 95.12 111.58 5.21 o 4 6 1 70.74 65.02 4.55 o 6 6 1 48.70 68.52 7.60 o 8 6 1 1518.95 1436.80 43.03 o 10 6 1 170.95 153.07 8.04 o 12 6 1 80.40 66.62 6.19 o 14 6 1 602.09 593.57 24.74 o 16 6 1 1242.11 1222.03 46.15 o 18 6 1 433.19 473.89 19.89 o 20 6 1 460.42 473.08 18.35 o 22 6 1 317.66 301.80 12.36 o 24 6 1 31.74 37.40 3.75 o 26 6 1 325.94 359.80 16.41 o -23 7 1 162.64 207.59 16.64 o -21 7 1 103.23 100.72 16.52 o -19 7 1 3470.88 3395.35 186.31 o -17 7 1 432.10 413.74 23.42 o -15 7 1 784.94 751.43 52.77 o -13 7 1 140.97 115.48 10.09 o -11 7 1 6.47 390.16 281.35 o -9 7 1 469.68 430.67 17.39 o -7 7 1 5562.93 5809.36 194.84 o -5 7 1 867.09 885.16 29.95 o -3 7 1 1104.95 1084.53 34.45 o -1 7 1 995.60 1011.83 39.97 o 1 7 1 91.47 104.59 5.09 o 3 7 1 7.38 15.91 4.85 o 5 7 1 316.85 308.83 12.30 o 7 7 1 578.14 606.72 21.02 o 9 7 1 24.43 41.60 6.37 o 11 7 1 416.93 428.57 19.66 o 13 7 1 1031.63 998.50 60.07 o 15 7 1 113.32 112.14 13.68 o 17 7 1 58.52 64.68 10.71 o 19 7 1 3175.55 3310.57 137.01 o 21 7 1 256.41 223.57 13.21 o 23 7 1 5.75 3.69 3.33 o -20 8 1 49.11 55.85 8.02 o -18 8 1 44.21 75.02 27.29 o -16 8 1 309.79 412.42 141.24 o -14 8 1 970.66 953.36 58.61 o -12 8 1 1363.83 1383.91 74.84 o -10 8 1 1319.31 1392.05 64.52 o -8 8 1 2639.68 2648.49 96.42 o -6 8 1 596.04 622.31 21.68 o -4 8 1 0.99 3.54 3.53 o -2 8 1 679.57 720.83 24.61 o 0 8 1 454.19 468.56 24.13 o 2 8 1 389.33 390.04 20.73 o 4 8 1 514.76 506.49 21.04 o 6 8 1 4.96 35.89 21.47 o 8 8 1 606.75 562.94 26.61 o 10 8 1 531.51 519.60 35.70 o 12 8 1 12.82 15.76 3.97 o 14 8 1 11.28 18.80 3.73 o 16 8 1 10.73 14.64 8.82 o 18 8 1 223.81 255.13 15.31 o -15 9 1 1425.79 1268.32 245.73 o -13 9 1 979.38 957.87 90.60 o -11 9 1 354.27 323.95 19.90 o -9 9 1 5.68 4.14 2.89 o -7 9 1 389.61 380.87 14.45 o -5 9 1 1472.32 1587.02 81.57 o -3 9 1 68.62 59.21 7.64 o -1 9 1 21.23 20.00 11.81 o 1 9 1 671.28 705.30 34.85 o 3 9 1 510.71 531.86 59.75 o 5 9 1 7.37 5.84 4.17 o 7 9 1 26.75 33.84 5.47 o 9 9 1 366.41 380.06 21.63 o 11 9 1 553.10 549.34 53.34 o 13 9 1 161.31 200.00 16.34 o -4 10 1 105.63 103.86 14.79 o -2 10 1 107.11 119.13 23.80 o 0 10 1 258.11 289.64 27.06 o 2 10 1 195.35 211.65 30.88 o -34 0 2 22.25 26.45 4.16 o -32 0 2 7.65 6.38 5.08 o -30 0 2 0.07 2.75 2.64 o -28 0 2 1167.68 903.50 32.64 o -26 0 2 566.98 518.65 21.78 o -24 0 2 146.79 143.33 13.02 o -22 0 2 7703.60 7527.16 339.23 o -20 0 2 9647.95 9687.52 336.79 o -18 0 2 505.67 450.25 11.69 o -16 0 2 2519.72 2900.60 83.03 o -14 0 2 1113.68 1324.31 28.62 o -12 0 2 11259.30 11718.93 246.53 o -10 0 2 21030.68 21232.63 585.75 o -8 0 2 5231.23 5725.44 106.49 o -6 0 2 70879.13 62071.66 1927.41 o -4 0 2 14725.65 13492.59 281.18 o -2 0 2 22113.19 19079.34 428.14 o 0 0 2 9133.97 8893.35 236.55 o 2 0 2 2726.74 3280.28 94.31 o 4 0 2 858.79 946.82 17.66 o 6 0 2 6360.59 7133.44 164.65 o 8 0 2 438.54 393.12 8.70 o 10 0 2 1881.13 1880.22 31.20 o 12 0 2 20082.25 22671.18 589.58 o 14 0 2 70.33 37.28 4.30 o 16 0 2 7831.28 8329.40 259.53 o 18 0 2 183.68 211.54 10.57 o 20 0 2 1580.15 1638.19 56.32 o 22 0 2 3872.70 3854.97 141.16 o 24 0 2 7968.83 8042.37 323.08 o 26 0 2 3051.49 3056.97 109.73 o 28 0 2 454.79 398.22 16.65 o 30 0 2 233.41 203.62 15.19 o 32 0 2 808.29 850.47 43.87 o -33 1 2 996.52 913.55 25.29 o -31 1 2 1974.44 1950.92 56.54 o -29 1 2 138.45 146.77 5.84 o -27 1 2 2.02 3.55 2.62 o -25 1 2 906.64 812.71 22.20 o -23 1 2 3287.99 2895.00 67.16 o -21 1 2 3001.68 2584.74 59.07 o -19 1 2 1654.52 1526.04 25.83 o -17 1 2 1956.92 1846.43 25.30 o -15 1 2 3188.16 3412.47 50.82 o -13 1 2 4634.13 5248.96 77.34 o -11 1 2 11.83 20.66 0.83 o -9 1 2 525.17 484.01 8.91 o -7 1 2 49684.02 47442.25 993.77 o -5 1 2 120.09 124.09 1.78 o -3 1 2 7789.42 7635.31 104.17 o -1 1 2 9548.70 9408.70 126.52 o 1 1 2 9563.04 10772.53 151.77 o 3 1 2 11891.71 12772.14 186.72 o 5 1 2 4264.02 4771.55 62.13 o 7 1 2 86.43 122.93 2.10 o 9 1 2 3975.98 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