# # Acta C Submission No. BK1522 # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' w in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 293.81 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8001 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.2267 _cell_length_b 13.2561 _cell_length_c 13.1906 _cell_angle_alpha 90.000 _cell_angle_beta 99.189 _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 1 0 0 62323.07 43241.99 1667.75 o 2 0 0 24110.02 22515.69 340.62 o 3 0 0 11601.93 11276.37 278.68 o 4 0 0 1756.30 1727.07 69.66 o 5 0 0 16020.15 15825.56 509.89 o 6 0 0 21160.63 20339.93 627.66 o 7 0 0 13928.14 13592.14 340.97 o 8 0 0 9634.26 9072.89 313.23 o 1 1 0 16109.96 15575.35 310.24 o 2 1 0 22696.76 21867.04 167.83 o 3 1 0 57984.28 50759.50 338.82 o 4 1 0 43998.96 39481.79 266.57 o 5 1 0 24253.19 23558.64 219.98 o 6 1 0 2514.38 2544.66 99.90 o 7 1 0 12.69 4.15 41.88 o 8 1 0 2284.67 2226.53 117.64 o 0 2 0 31708.29 28074.08 720.60 o 1 2 0 37162.77 33564.65 843.75 o 2 2 0 6982.89 7057.61 70.95 o 3 2 0 816.01 977.42 35.02 o 4 2 0 2847.90 3029.74 96.43 o 5 2 0 8491.50 8456.42 134.70 o 6 2 0 11822.23 11596.75 206.77 o 7 2 0 8914.24 8391.83 193.06 o 8 2 0 5469.08 5241.53 237.53 o 1 3 0 122.94 162.10 15.54 o 2 3 0 172.97 159.22 16.31 o 3 3 0 8138.30 8600.66 200.92 o 4 3 0 1659.91 1627.33 50.66 o 5 3 0 1448.96 1509.72 70.46 o 6 3 0 413.21 492.57 60.55 o 7 3 0 44.80 22.80 44.03 o 8 3 0 49.70 37.56 56.76 o 0 4 0 94.29 127.17 26.25 o 1 4 0 32.29 32.92 12.10 o 2 4 0 1092.71 1169.77 37.81 o 3 4 0 15.96 52.39 16.50 o 4 4 0 6.37 17.55 18.36 o 5 4 0 1434.58 1385.10 67.14 o 6 4 0 108.08 91.16 40.28 o 7 4 0 343.46 320.44 61.19 o 8 4 0 83.78 29.61 64.81 o 1 5 0 1190.12 1324.10 56.60 o 2 5 0 10636.50 11671.66 119.64 o 3 5 0 13566.88 13826.88 258.37 o 4 5 0 4005.34 3948.51 82.35 o 5 5 0 3956.59 3890.50 101.56 o 6 5 0 450.61 564.02 72.02 o 7 5 0 320.23 300.70 71.12 o 8 5 0 2063.40 2044.58 176.88 o 0 6 0 30994.38 29455.88 291.69 o 1 6 0 25457.44 24472.73 308.01 o 2 6 0 11452.35 11563.08 128.31 o 3 6 0 190.72 180.56 26.38 o 4 6 0 364.57 366.39 36.25 o 5 6 0 4529.21 4744.46 116.20 o 6 6 0 6639.91 6429.65 192.37 o 7 6 0 4934.89 4812.87 184.46 o 8 6 0 3292.06 3424.40 232.69 o 1 7 0 4052.49 4087.83 82.72 o 2 7 0 23930.23 23743.76 284.13 o 3 7 0 25996.23 25913.24 215.85 o 4 7 0 23621.77 24488.45 331.96 o 5 7 0 8979.28 9130.87 232.12 o 6 7 0 2015.36 2083.51 121.36 o 7 7 0 51.83 62.23 71.13 o 8 7 0 1320.13 1321.15 237.12 o 0 8 0 16139.15 15775.57 240.80 o 1 8 0 25827.38 25492.38 468.87 o 2 8 0 10902.70 11189.27 211.89 o 3 8 0 568.20 593.07 45.39 o 4 8 0 1360.20 1433.17 71.41 o 5 8 0 4416.88 4595.42 194.87 o 6 8 0 6421.48 6569.08 416.94 o 7 8 0 8256.88 8329.62 572.84 o 1 9 0 5139.33 5226.57 184.64 o 2 9 0 8904.56 9203.25 191.81 o 3 9 0 15071.39 15182.51 315.09 o 4 9 0 14092.27 14401.92 204.09 o 5 9 0 4764.57 5053.82 269.84 o 6 9 0 730.43 700.29 149.36 o 7 9 0 23.24 1.80 131.31 o 0 10 0 12452.02 12803.92 395.81 o 1 10 0 5338.16 5409.02 147.59 o 2 10 0 1757.07 1729.42 80.65 o 3 10 0 1393.17 1353.93 77.11 o 4 10 0 100.67 68.41 46.88 o 5 10 0 1250.42 1457.50 125.34 o 6 10 0 2425.83 2475.22 200.12 o 1 11 0 837.75 768.12 64.06 o 2 11 0 2000.93 1998.67 98.14 o 3 11 0 1070.32 1198.13 89.90 o 4 11 0 2761.24 2828.87 124.32 o 5 11 0 970.08 917.98 124.48 o 6 11 0 23.50 74.17 95.72 o 0 12 0 95.16 107.21 76.54 o 1 12 0 17.45 11.54 47.74 o 2 12 0 3.49 16.41 42.40 o 3 12 0 29.12 -22.56 41.72 o 4 12 0 256.97 239.68 64.27 o 5 12 0 7.07 -40.66 70.68 o 6 12 0 55.37 -13.48 98.43 o 1 13 0 141.77 142.01 61.07 o 2 13 0 509.87 426.13 81.02 o 3 13 0 26.99 35.75 52.41 o 4 13 0 710.59 805.99 94.83 o 5 13 0 66.30 108.64 83.07 o 0 14 0 1784.85 1729.12 200.35 o 1 14 0 2326.33 2335.70 163.36 o 2 14 0 1027.87 924.83 110.12 o 3 14 0 65.12 61.28 69.44 o 4 14 0 282.09 234.60 86.05 o 1 15 0 1050.93 855.84 125.20 o 2 15 0 2977.42 2733.26 272.54 o 3 15 0 4019.40 3761.91 268.44 o 0 16 0 5285.45 5000.99 347.90 o 1 16 0 5846.04 5530.49 260.52 o 2 16 0 2507.34 2453.75 190.30 o -8 1 1 207.67 228.35 64.81 o -7 1 1 1274.41 1422.43 103.71 o -6 1 1 195.55 165.48 41.58 o -5 1 1 4834.70 4856.05 120.60 o -4 1 1 1042.76 1075.77 38.05 o -3 1 1 128.33 138.91 15.95 o -2 1 1 2182.93 2364.81 50.03 o -1 1 1 5623.64 5642.46 105.20 o 0 1 1 3382.95 3524.70 120.62 o 1 1 1 16815.11 17109.53 232.07 o 2 1 1 5942.30 6118.49 66.32 o 3 1 1 3692.06 3810.38 63.97 o 4 1 1 1029.95 1045.64 43.91 o 5 1 1 746.84 803.52 60.32 o 6 1 1 596.97 595.59 63.24 o 7 1 1 234.16 189.47 51.99 o 8 1 1 721.09 814.31 146.74 o -8 2 1 2951.83 2924.14 150.50 o -7 2 1 2486.36 2375.99 111.35 o -6 2 1 4.69 3.64 32.07 o -5 2 1 168.25 169.03 30.67 o -4 2 1 4379.95 4375.30 71.40 o -3 2 1 17477.19 17569.63 257.63 o -2 2 1 17946.31 18013.57 142.13 o -1 2 1 13875.39 13852.79 155.05 o 0 2 1 14716.92 14893.34 196.79 o 1 2 1 1739.46 1922.96 32.12 o 2 2 1 85.17 117.56 19.04 o 3 2 1 5659.22 5896.46 80.59 o 4 2 1 10679.97 10912.86 123.45 o 5 2 1 9129.60 9425.43 137.20 o 6 2 1 10191.11 10046.73 193.43 o 7 2 1 896.29 957.28 85.58 o 8 2 1 35.73 -5.38 53.57 o -8 3 1 1224.57 1269.92 104.50 o -7 3 1 3713.02 3688.02 151.72 o -6 3 1 13515.53 13105.22 222.16 o -5 3 1 16302.78 16496.03 188.18 o -4 3 1 13195.30 13819.53 201.51 o -3 3 1 6066.81 5981.85 93.36 o -2 3 1 2413.66 2705.83 48.29 o -1 3 1 2925.85 3149.64 48.36 o 0 3 1 47600.37 40174.31 663.71 o 1 3 1 43907.08 41745.48 414.19 o 2 3 1 14707.82 14834.97 239.89 o 3 3 1 21058.06 20313.14 339.19 o 4 3 1 2526.23 2594.73 64.00 o 5 3 1 157.03 168.33 30.35 o 6 3 1 1962.59 1986.62 92.47 o 7 3 1 4904.70 4955.91 154.82 o 8 3 1 6019.22 6147.73 219.29 o -8 4 1 6085.39 5483.94 178.59 o -7 4 1 3622.79 3745.00 138.16 o -6 4 1 917.31 931.65 76.76 o -5 4 1 1611.59 1536.90 67.42 o -4 4 1 14423.60 14695.22 171.78 o -3 4 1 28035.62 27575.19 412.97 o -2 4 1 55714.49 49770.77 498.44 o -1 4 1 20578.11 20413.84 194.22 o 0 4 1 18392.84 18236.03 220.40 o 1 4 1 867.03 1010.51 33.33 o 2 4 1 2756.22 2685.35 52.19 o 3 4 1 12427.11 12317.53 168.35 o 4 4 1 26009.95 26251.74 322.64 o 5 4 1 26619.65 27099.31 257.68 o 6 4 1 9696.27 9914.86 220.82 o 7 4 1 1923.29 1931.99 121.71 o 8 4 1 269.77 268.92 82.94 o -8 5 1 1672.96 1665.61 142.02 o -7 5 1 7855.86 7827.85 195.83 o -6 5 1 12566.00 12447.99 221.78 o -5 5 1 17779.36 17491.34 287.17 o -4 5 1 12303.67 12403.25 291.90 o -3 5 1 3745.68 3894.22 75.14 o -2 5 1 2319.77 2396.04 56.64 o -1 5 1 6798.08 6697.13 87.92 o 0 5 1 34179.32 32499.11 411.97 o 1 5 1 71681.80 63242.71 557.31 o 2 5 1 38391.49 36043.45 288.06 o 3 5 1 12947.35 12791.18 130.92 o 4 5 1 1528.88 1640.49 64.07 o 5 5 1 315.99 311.47 42.59 o 6 5 1 5324.97 5387.93 177.32 o 7 5 1 6774.57 6789.08 212.58 o 8 5 1 7646.89 7904.48 333.12 o -8 6 1 3004.61 2969.48 193.47 o -7 6 1 782.16 643.18 89.02 o -6 6 1 613.99 558.97 64.57 o -5 6 1 1876.58 1934.20 80.16 o -4 6 1 10896.10 10937.38 139.85 o -3 6 1 32618.74 33140.75 232.79 o -2 6 1 22764.70 22593.54 426.91 o -1 6 1 20749.54 21181.65 316.85 o 0 6 1 6004.75 6025.68 108.86 o 1 6 1 808.13 893.80 52.20 o 2 6 1 3546.15 3639.95 71.71 o 3 6 1 11465.69 11270.40 260.92 o 4 6 1 19879.55 19564.76 188.05 o 5 6 1 15071.55 15432.32 230.33 o 6 6 1 5070.16 5233.93 210.82 o 7 6 1 1857.07 2064.10 210.05 o 8 6 1 11.95 -88.21 94.48 o -8 7 1 1565.27 1584.11 183.93 o -7 7 1 2815.04 3048.17 156.33 o -6 7 1 5678.58 5735.00 225.72 o -5 7 1 5493.63 5734.28 131.39 o -4 7 1 2071.13 2251.95 72.75 o -3 7 1 492.44 571.96 43.18 o -2 7 1 1485.44 1578.98 57.13 o -1 7 1 1160.64 1060.44 48.78 o 0 7 1 12464.85 12381.77 188.24 o 1 7 1 13380.35 13345.99 187.25 o 2 7 1 12671.97 13214.04 165.95 o 3 7 1 3823.90 3955.15 85.24 o 4 7 1 42.58 48.34 28.13 o 5 7 1 278.14 301.43 52.76 o 6 7 1 1117.07 1282.61 149.41 o 7 7 1 2437.31 2493.50 274.35 o -7 8 1 133.45 64.07 77.85 o -6 8 1 2.44 70.35 67.82 o -5 8 1 141.88 126.91 45.94 o -4 8 1 1241.89 1303.51 64.77 o -3 8 1 1674.78 1782.91 72.70 o -2 8 1 1287.06 1377.78 58.80 o -1 8 1 869.80 1001.91 55.99 o 0 8 1 114.45 167.10 39.27 o 1 8 1 1509.74 1688.59 61.64 o 2 8 1 50.40 20.56 24.30 o 3 8 1 225.62 227.45 36.10 o 4 8 1 274.16 247.69 39.58 o 5 8 1 61.57 60.24 66.43 o 6 8 1 60.35 30.76 72.71 o 7 8 1 13.47 -40.23 81.46 o -7 9 1 233.20 224.22 99.51 o -6 9 1 1266.62 1473.57 196.29 o -5 9 1 1180.15 1387.94 97.73 o -4 9 1 2017.42 2147.85 95.12 o -3 9 1 748.17 756.23 81.86 o -2 9 1 3.35 -15.56 23.70 o -1 9 1 1410.83 1375.88 61.89 o 0 9 1 2505.69 2785.42 79.88 o 1 9 1 1301.79 1199.51 66.14 o 2 9 1 2085.72 2218.50 81.56 o 3 9 1 1679.73 1859.99 91.82 o 4 9 1 122.58 141.00 47.68 o 5 9 1 32.66 -2.40 57.11 o 6 9 1 12.85 66.65 96.68 o 7 9 1 462.44 543.73 201.70 o -7 10 1 786.47 824.52 149.41 o -6 10 1 67.22 73.58 86.85 o -5 10 1 829.09 799.32 117.72 o -4 10 1 6278.64 6344.30 144.99 o -3 10 1 7533.69 8015.49 294.13 o -2 10 1 11897.28 11975.85 477.52 o -1 10 1 12631.13 12994.24 206.90 o 0 10 1 3556.30 3584.56 109.47 o 1 10 1 677.34 715.56 60.97 o 2 10 1 631.42 566.96 62.16 o 3 10 1 5938.19 6286.47 227.37 o 4 10 1 7128.42 7286.70 183.98 o 5 10 1 4379.36 4672.51 189.87 o 6 10 1 1844.81 1735.66 189.50 o 7 10 1 813.35 721.61 160.49 o -6 11 1 6520.42 6560.52 298.10 o -5 11 1 8903.89 8923.45 252.40 o -4 11 1 6899.34 7272.07 184.19 o -3 11 1 1183.89 1327.93 82.84 o -2 11 1 959.84 944.79 71.42 o -1 11 1 8801.27 9083.94 327.21 o 0 11 1 12246.52 12258.68 204.33 o 1 11 1 16920.97 16409.05 417.74 o 2 11 1 20547.68 20188.24 405.18 o 3 11 1 3114.49 3198.94 248.13 o 4 11 1 653.18 599.08 75.83 o 5 11 1 551.03 598.30 121.45 o 6 11 1 3181.49 3216.93 230.83 o -6 12 1 112.98 161.86 117.14 o -5 12 1 748.49 751.64 133.50 o -4 12 1 4472.88 4597.75 178.72 o -3 12 1 16405.33 16371.39 309.50 o -2 12 1 13470.97 13378.24 333.40 o -1 12 1 12654.38 12463.11 320.60 o 0 12 1 3423.31 3345.37 150.25 o 1 12 1 26.57 10.61 40.24 o 2 12 1 4732.76 4771.29 180.73 o 3 12 1 11150.84 10496.38 278.88 o 4 12 1 12638.64 12247.33 267.36 o 5 12 1 10225.38 10629.94 299.71 o 6 12 1 5295.07 5317.94 329.17 o -5 13 1 6304.22 6271.55 236.24 o -4 13 1 3646.93 3857.58 155.81 o -3 13 1 806.41 822.93 101.06 o -2 13 1 387.48 293.38 73.65 o -1 13 1 4585.04 4252.07 199.63 o 0 13 1 10404.98 10149.67 263.01 o 1 13 1 12971.32 13329.32 603.46 o 2 13 1 9903.56 9973.58 284.36 o 3 13 1 4825.39 4912.81 263.32 o 4 13 1 635.89 560.99 84.58 o 5 13 1 405.77 317.97 94.14 o -4 14 1 3073.68 3107.64 177.03 o -3 14 1 3680.55 3843.53 182.70 o -2 14 1 9166.62 8831.92 680.00 o -1 14 1 6238.54 5583.25 463.64 o 0 14 1 1750.97 1815.39 144.36 o 1 14 1 166.40 189.97 69.35 o 2 14 1 445.18 539.01 98.77 o 3 14 1 1712.62 1782.82 205.59 o 4 14 1 3180.61 3528.64 158.93 o -3 15 1 7.18 20.88 83.26 o -2 15 1 12.20 -28.06 64.81 o -1 15 1 307.70 304.26 91.73 o 0 15 1 1254.26 1305.06 146.39 o 1 15 1 1405.96 1260.02 203.51 o 2 15 1 950.42 1031.21 125.70 o 3 15 1 1031.12 1116.47 155.95 o -2 16 1 28.49 2.10 111.00 o -1 16 1 20.74 42.98 83.59 o 0 16 1 13.65 3.24 80.25 o 1 16 1 16.70 -27.64 82.62 o 2 16 1 19.06 43.81 86.41 o -9 0 2 448.80 360.32 113.13 o -8 0 2 440.74 508.10 108.75 o -7 0 2 3439.63 3244.12 172.48 o -6 0 2 24014.19 22114.38 398.11 o -5 0 2 45133.55 39948.73 496.31 o -4 0 2 33260.12 31921.76 432.28 o -3 0 2 36830.15 35420.29 595.17 o -2 0 2 17911.29 17595.65 210.38 o -1 0 2 1399.09 1605.34 50.87 o 0 0 2 22729.15 20125.00 264.38 o 1 0 2 43454.95 37467.86 238.06 o 2 0 2 34592.88 32358.09 246.09 o 3 0 2 53735.47 48195.07 615.91 o 4 0 2 16193.32 16098.03 285.37 o 5 0 2 108.43 77.95 35.62 o 6 0 2 11.21 2.85 48.63 o 7 0 2 6546.86 6363.91 247.11 o 8 0 2 6572.50 6809.72 705.95 o -9 1 2 5028.10 5193.48 188.77 o -8 1 2 13082.22 12631.58 257.48 o -7 1 2 9682.06 8850.42 198.03 o -6 1 2 6229.46 5847.50 146.84 o -5 1 2 254.23 253.17 41.41 o -4 1 2 2711.93 2590.30 57.69 o -3 1 2 21621.37 21047.10 152.22 o -2 1 2 85017.30 65268.90 320.11 o -1 1 2 86327.02 64985.49 1036.12 o 0 1 2 46903.89 39119.18 1080.73 o 1 1 2 20041.26 19891.55 274.95 o 2 1 2 25.23 60.99 12.56 o 3 1 2 6146.41 6262.55 85.29 o 4 1 2 17117.59 16696.91 230.99 o 5 1 2 25190.31 25002.83 327.11 o 6 1 2 19040.74 18493.48 265.13 o 7 1 2 6261.02 6210.65 171.04 o 8 1 2 1065.21 1071.63 100.67 o -8 2 2 1.86 -11.52 48.05 o -7 2 2 1799.05 1861.99 99.81 o -6 2 2 2663.98 2687.34 140.03 o -5 2 2 14499.34 14061.80 332.12 o -4 2 2 14319.76 14689.98 272.91 o -3 2 2 5615.65 5536.07 87.79 o -2 2 2 94.04 107.06 13.23 o -1 2 2 232.97 278.39 27.21 o 0 2 2 8902.37 8999.03 120.22 o 1 2 2 40587.52 39035.87 296.40 o 2 2 2 35730.24 34576.30 222.58 o 3 2 2 20859.08 20926.16 322.22 o 4 2 2 13848.54 14176.84 146.65 o 5 2 2 3438.75 3495.11 84.41 o 6 2 2 264.64 227.39 47.83 o 7 2 2 649.82 718.02 79.39 o 8 2 2 2276.47 2385.89 148.73 o -8 3 2 990.40 909.76 92.68 o -7 3 2 1380.49 1342.82 97.93 o -6 3 2 1050.79 1069.23 100.17 o -5 3 2 1843.42 1915.13 85.15 o -4 3 2 3.95 2.05 15.38 o -3 3 2 4708.61 5176.72 161.84 o -2 3 2 7787.77 8019.60 108.45 o -1 3 2 1964.42 2044.25 59.94 o 0 3 2 31291.25 31701.93 913.31 o 1 3 2 836.62 882.41 38.42 o 2 3 2 1670.30 1879.00 46.02 o 3 3 2 989.18 1102.40 41.96 o 4 3 2 3063.05 3144.22 73.43 o 5 3 2 3055.64 3072.21 80.81 o 6 3 2 3583.21 3858.39 126.60 o 7 3 2 1851.43 1851.42 122.49 o 8 3 2 555.74 658.85 100.71 o -8 4 2 54.96 21.67 54.14 o -7 4 2 0.17 15.08 41.12 o -6 4 2 185.83 145.29 43.40 o -5 4 2 156.29 145.11 38.04 o -4 4 2 17.79 43.75 19.79 o -3 4 2 461.17 559.23 35.83 o -2 4 2 108.85 126.10 18.43 o -1 4 2 2302.75 2464.11 49.35 o 0 4 2 35450.86 34272.34 822.39 o 1 4 2 4.80 12.92 11.10 o 2 4 2 503.77 582.68 29.92 o 3 4 2 86.74 99.14 19.56 o 4 4 2 0.98 -6.18 20.50 o 5 4 2 272.67 319.04 37.26 o 6 4 2 547.64 538.73 75.66 o 7 4 2 41.51 82.63 57.71 o 8 4 2 56.65 -2.71 89.69 o -8 5 2 1373.60 1431.23 114.84 o -7 5 2 1768.08 1708.48 101.38 o -6 5 2 84.04 118.70 43.92 o -5 5 2 454.65 466.86 54.80 o -4 5 2 389.26 380.82 36.56 o -3 5 2 7502.06 7822.24 117.18 o -2 5 2 3634.13 3674.56 80.58 o -1 5 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