# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' s746b in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 486.59 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.8394 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' _cell_length_a 9.4373 _cell_length_b 17.9918 _cell_length_c 19.9658 _cell_angle_alpha 90.000 _cell_angle_beta 103.276 _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 40088.75 40838.94 659.83 o 4 0 0 19702.49 19243.77 431.38 o 6 0 0 38828.70 38781.23 810.76 o 8 0 0 10870.73 10126.33 414.53 o 10 0 0 3195.26 3234.14 325.70 o 1 1 0 146183.27 155531.98 3093.31 o 3 1 0 5682.21 5277.41 129.70 o 5 1 0 21463.45 20162.02 749.26 o 7 1 0 23434.02 23266.28 435.01 o 9 1 0 2823.27 2975.57 206.39 o 0 2 0 128370.73 129900.82 2751.48 o 2 2 0 36094.34 37065.71 1088.32 o 4 2 0 16118.55 16383.98 601.45 o 6 2 0 21412.54 21015.30 381.42 o 8 2 0 8410.99 8618.29 466.16 o 10 2 0 2593.43 2528.18 243.07 o 1 3 0 474.35 542.13 49.00 o 3 3 0 29867.23 29511.76 451.03 o 5 3 0 3138.84 3371.54 152.83 o 7 3 0 8205.36 8100.50 248.54 o 9 3 0 2375.33 2396.80 297.30 o 0 4 0 37797.37 38938.25 523.49 o 2 4 0 1984.75 2080.11 69.98 o 4 4 0 6567.34 6345.71 187.88 o 6 4 0 163.52 213.41 84.85 o 8 4 0 4542.92 4447.80 229.15 o 10 4 0 388.03 314.49 149.34 o 1 5 0 7422.85 7360.18 120.00 o 3 5 0 22903.43 23983.70 381.88 o 5 5 0 85.02 -4.07 106.31 o 7 5 0 1874.88 2287.31 161.83 o 9 5 0 96.08 20.38 126.75 o 0 6 0 2043.10 1952.46 112.53 o 2 6 0 2554.80 3049.96 186.51 o 4 6 0 383.40 364.62 79.90 o 6 6 0 280.71 192.49 127.02 o 8 6 0 196.02 314.60 159.53 o 10 6 0 37.47 1.24 235.72 o 1 7 0 319.02 305.46 44.95 o 3 7 0 889.10 842.22 108.91 o 5 7 0 652.71 630.00 92.99 o 7 7 0 147.05 76.22 119.28 o 9 7 0 892.51 978.90 206.67 o 0 8 0 3335.60 3465.51 219.18 o 2 8 0 19724.90 20392.54 338.77 o 4 8 0 2282.11 2783.20 248.43 o 6 8 0 145.75 311.12 160.38 o 8 8 0 1458.81 1722.09 301.64 o 10 8 0 414.78 393.30 467.04 o 1 9 0 17393.76 16925.21 235.60 o 3 9 0 891.18 1118.51 127.43 o 5 9 0 1539.29 1490.31 209.42 o 7 9 0 3501.28 2793.51 457.95 o 9 9 0 2243.41 1584.18 270.36 o 0 10 0 46606.68 45718.01 704.48 o 2 10 0 23445.53 23053.25 355.99 o 4 10 0 5003.01 5094.30 273.17 o 6 10 0 12087.97 10483.39 578.70 o 8 10 0 3223.46 3240.28 997.02 o 1 11 0 59042.83 58718.45 641.17 o 3 11 0 8424.04 8387.30 326.09 o 5 11 0 14231.78 13480.59 500.13 o 7 11 0 9120.59 9345.53 600.13 o 9 11 0 2090.40 2449.23 328.17 o 0 12 0 74175.52 74332.01 1075.44 o 2 12 0 21498.40 20661.76 356.83 o 4 12 0 11699.29 12196.34 386.48 o 6 12 0 14550.03 14076.06 767.67 o 8 12 0 4467.62 4109.45 388.06 o 1 13 0 35756.15 35367.42 506.44 o 3 13 0 10517.32 10231.27 328.52 o 5 13 0 9465.43 10544.54 961.21 o 7 13 0 8005.87 8631.49 524.86 o 0 14 0 5240.19 5376.74 250.96 o 2 14 0 10622.09 10438.47 359.23 o 4 14 0 6329.81 7098.52 364.31 o 6 14 0 4866.10 4516.26 389.79 o 8 14 0 3704.39 4564.47 476.63 o 1 15 0 3321.93 3557.03 303.58 o 3 15 0 9680.49 9584.23 415.38 o 5 15 0 2003.77 2141.93 284.85 o 7 15 0 2680.69 2903.88 347.45 o 0 16 0 1640.54 1775.32 246.36 o 2 16 0 3309.14 3085.21 187.01 o 4 16 0 1796.22 1701.68 189.68 o 6 16 0 906.66 856.75 243.69 o 1 17 0 3541.94 3898.77 242.54 o 3 17 0 803.42 978.36 171.69 o 5 17 0 429.21 384.56 244.36 o 0 18 0 2973.90 3053.83 319.20 o 2 18 0 101.85 73.47 146.55 o 4 18 0 20.30 99.41 147.79 o 1 19 0 162.97 46.96 138.64 o 3 19 0 478.26 367.52 169.40 o 5 19 0 203.99 117.67 153.48 o 0 20 0 37.55 0.70 263.06 o 2 20 0 1086.84 1625.92 479.07 o 1 21 0 1603.06 1275.70 374.96 o -11 1 1 9.36 69.87 159.70 o -9 1 1 50.16 11.64 101.90 o -7 1 1 1005.66 1222.92 131.60 o -5 1 1 3800.41 3754.26 160.32 o -3 1 1 42.90 15.17 38.71 o -1 1 1 14010.06 15560.74 291.04 o 1 1 1 10396.92 10545.56 196.67 o 3 1 1 419.21 338.79 62.46 o 5 1 1 1562.95 1603.65 115.69 o 7 1 1 765.75 923.77 292.11 o 9 1 1 29.16 91.60 108.11 o -10 2 1 23.22 107.04 117.60 o -8 2 1 1121.24 1086.67 200.46 o -6 2 1 7408.27 7482.37 215.99 o -4 2 1 2986.86 3076.44 165.26 o -2 2 1 7095.25 7182.81 197.88 o 0 2 1 4542.94 5077.79 83.75 o 2 2 1 161.88 152.00 47.16 o 4 2 1 443.30 566.31 211.57 o 6 2 1 5664.66 5643.29 338.70 o 8 2 1 526.19 423.67 123.77 o 10 2 1 113.30 166.49 336.99 o -9 3 1 1503.45 1418.34 158.26 o -7 3 1 8378.78 8048.27 244.60 o -5 3 1 7728.19 7372.60 251.32 o -3 3 1 11091.36 11018.70 226.05 o -1 3 1 44822.54 45706.60 881.90 o 1 3 1 26868.75 28587.97 300.13 o 3 3 1 1387.70 1267.64 219.61 o 5 3 1 20162.04 20075.08 605.18 o 7 3 1 7594.49 7661.66 244.76 o 9 3 1 1569.44 1647.35 232.09 o -10 4 1 1013.18 1062.01 219.54 o -8 4 1 8231.27 8732.74 471.10 o -6 4 1 8898.94 9634.42 316.19 o -4 4 1 18474.14 19281.96 358.48 o -2 4 1 89349.54 89458.83 977.69 o 0 4 1 58808.78 62027.64 559.02 o 2 4 1 11971.89 11368.00 201.13 o 4 4 1 22889.93 22730.38 405.02 o 6 4 1 19320.74 19296.55 364.30 o 8 4 1 5972.52 6287.03 262.46 o 10 4 1 534.82 681.25 174.67 o -9 5 1 7068.68 6960.24 353.18 o -7 5 1 13654.54 13335.83 461.59 o -5 5 1 11735.79 12056.66 449.07 o -3 5 1 53555.04 53470.09 648.13 o -1 5 1 127332.10 127306.81 1199.56 o 1 5 1 21687.81 21465.05 253.51 o 3 5 1 55267.94 53654.69 736.39 o 5 5 1 36952.36 37136.52 615.62 o 7 5 1 17127.29 17553.48 391.06 o 9 5 1 3794.89 3588.38 275.19 o -10 6 1 2432.03 2316.34 314.99 o -8 6 1 14026.70 13676.17 494.45 o -6 6 1 16269.44 16519.05 324.13 o -4 6 1 36575.27 36710.32 1099.03 o -2 6 1 98213.30 99331.63 1306.86 o 0 6 1 36034.71 34840.35 361.01 o 2 6 1 91877.04 91415.55 1211.12 o 4 6 1 36651.76 36724.12 569.61 o 6 6 1 23620.35 24292.39 485.39 o 8 6 1 6656.48 6679.21 320.04 o 10 6 1 1268.47 1256.77 229.46 o -9 7 1 5670.73 5785.54 435.70 o -7 7 1 12378.64 11856.32 360.37 o -5 7 1 14015.87 14796.11 334.85 o -3 7 1 36264.33 37604.15 655.64 o -1 7 1 81591.98 81464.17 756.56 o 1 7 1 37678.59 36629.20 385.97 o 3 7 1 27074.59 25739.07 481.02 o 5 7 1 26806.71 26239.68 470.24 o 7 7 1 11817.28 12362.31 569.80 o 9 7 1 3528.24 3738.88 318.36 o -10 8 1 1021.16 1229.60 293.53 o -8 8 1 7497.70 6469.71 431.80 o -6 8 1 11271.80 11173.75 519.72 o -4 8 1 11451.72 12265.67 337.14 o -2 8 1 51728.87 51035.07 653.17 o 0 8 1 50040.77 47870.92 598.08 o 2 8 1 14410.66 13773.91 534.85 o 4 8 1 11547.94 12395.45 414.37 o 6 8 1 18264.12 18073.46 572.15 o 8 8 1 4363.10 4527.45 293.12 o 10 8 1 870.03 686.17 245.98 o -9 9 1 1301.65 1023.97 248.12 o -7 9 1 4681.50 4328.63 446.30 o -5 9 1 4107.32 4004.91 656.22 o -3 9 1 2180.05 2116.60 167.55 o -1 9 1 59626.39 58575.58 593.43 o 1 9 1 17003.70 16226.35 229.18 o 3 9 1 673.45 615.54 178.38 o 5 9 1 9961.89 9200.61 397.03 o 7 9 1 6108.95 5493.25 516.47 o 9 9 1 935.40 720.72 294.35 o -8 10 1 1533.54 1575.87 279.08 o -6 10 1 5029.74 5608.13 385.86 o -4 10 1 685.96 572.11 129.59 o -2 10 1 1617.42 1602.23 80.07 o 0 10 1 33715.86 32320.10 384.58 o 2 10 1 2212.74 2747.16 154.22 o 4 10 1 171.33 75.71 103.17 o 6 10 1 8981.40 9137.86 428.52 o 8 10 1 379.02 267.75 190.42 o -9 11 1 529.72 796.56 246.25 o -7 11 1 280.53 447.60 191.86 o -5 11 1 1999.76 2119.31 255.59 o -3 11 1 367.60 346.99 118.87 o -1 11 1 12160.09 11836.30 209.88 o 1 11 1 6205.89 5911.26 151.32 o 3 11 1 330.15 375.26 112.08 o 5 11 1 2207.33 2525.28 657.05 o 7 11 1 306.65 297.20 190.26 o 9 11 1 24.30 54.28 187.66 o -8 12 1 104.57 285.05 202.76 o -6 12 1 41.24 362.98 180.87 o -4 12 1 38.23 119.59 124.87 o -2 12 1 737.42 741.62 98.07 o 0 12 1 335.27 335.35 72.34 o 2 12 1 2382.70 2514.26 150.16 o 4 12 1 434.09 476.04 139.71 o 6 12 1 679.28 537.92 205.31 o 8 12 1 40.37 -44.12 179.62 o -7 13 1 239.09 260.48 218.20 o -5 13 1 221.44 215.82 134.16 o -3 13 1 97.73 -39.34 82.31 o -1 13 1 123.04 158.72 161.31 o 1 13 1 61.13 153.31 81.96 o 3 13 1 252.36 218.04 90.88 o 5 13 1 5.69 91.71 151.72 o 7 13 1 231.68 559.50 272.15 o -8 14 1 13.33 115.09 212.00 o -6 14 1 1661.24 1247.15 261.49 o -4 14 1 775.90 652.53 132.68 o -2 14 1 952.51 1010.76 149.13 o 0 14 1 2803.01 2933.17 140.12 o 2 14 1 73.02 -22.90 128.66 o 4 14 1 449.89 368.86 142.04 o 6 14 1 1327.16 1416.30 333.74 o 8 14 1 63.84 -169.36 173.38 o -7 15 1 481.53 516.92 239.43 o -5 15 1 3074.95 3126.60 275.21 o -3 15 1 2193.69 2576.92 204.38 o -1 15 1 2555.73 2632.18 283.27 o 1 15 1 7188.41 7207.19 234.27 o 3 15 1 2055.50 1846.52 157.13 o 5 15 1 3747.08 3792.89 530.80 o 7 15 1 1124.23 985.12 289.40 o -6 16 1 1564.68 1095.46 320.42 o -4 16 1 7205.13 7005.62 332.54 o -2 16 1 5803.74 5999.53 328.85 o 0 16 1 15856.03 16312.73 400.58 o 2 16 1 6535.74 6724.19 267.57 o 4 16 1 7147.39 7287.54 340.79 o 6 16 1 3251.32 3211.19 354.10 o -5 17 1 2689.34 2502.49 231.88 o -3 17 1 12391.32 12996.32 444.46 o -1 17 1 12253.56 13441.37 684.86 o 1 17 1 9682.15 10130.94 525.74 o 3 17 1 8374.77 8063.58 335.72 o 5 17 1 4329.21 4620.16 336.10 o -6 18 1 2813.12 3046.07 298.59 o -4 18 1 4546.24 4555.28 287.24 o -2 18 1 16550.34 16980.83 526.94 o 0 18 1 10539.02 10965.23 355.69 o 2 18 1 7289.58 7669.31 415.11 o 4 18 1 4773.45 4556.68 288.33 o -5 19 1 2477.20 2447.68 247.60 o -3 19 1 5223.26 5932.65 386.51 o -1 19 1 9796.51 10137.72 517.20 o 1 19 1 7996.54 8955.52 507.81 o 3 19 1 3389.08 3533.62 671.26 o -4 20 1 1312.97 1377.47 236.21 o -2 20 1 3373.90 3628.27 319.46 o 0 20 1 8738.87 9311.95 608.37 o 2 20 1 2187.15 1917.11 255.25 o -1 21 1 4293.35 5542.70 495.04 o 1 21 1 3048.44 3655.09 411.72 o -10 0 2 9205.07 8935.22 470.62 o -8 0 2 12199.29 12694.62 457.38 o -6 0 2 26055.95 25714.45 600.37 o -4 0 2 33143.16 32498.55 617.22 o -2 0 2 53265.04 58645.59 904.40 o 2 0 2 12714.22 12286.59 400.08 o 4 0 2 36085.77 32851.21 649.72 o 6 0 2 48450.44 48609.05 970.12 o 8 0 2 8463.85 8993.71 403.94 o 10 0 2 1327.11 1434.70 260.99 o -11 1 2 2078.49 1464.20 219.79 o -9 1 2 8790.08 8717.43 285.69 o -7 1 2 14784.80 14856.88 330.46 o -5 1 2 16881.17 17430.92 492.64 o -3 1 2 22610.96 22297.11 306.22 o -1 1 2 59080.13 62973.26 775.73 o 1 1 2 206894.59 219575.89 3161.39 o 3 1 2 8249.89 7740.22 193.72 o 5 1 2 50896.26 48576.62 651.24 o 7 1 2 18171.80 17615.98 378.37 o 9 1 2 2061.25 1855.09 228.04 o -10 2 2 4129.92 3707.35 279.12 o -8 2 2 7351.11 7436.66 578.34 o -6 2 2 9347.15 9665.13 240.60 o -4 2 2 20599.31 19851.46 992.15 o -2 2 2 212838.08 218709.84 1996.47 o 0 2 2 120383.42 125412.34 1297.71 o 2 2 2 12465.45 12965.77 235.95 o 4 2 2 29673.20 30303.08 505.96 o 6 2 2 13692.99 13981.27 388.89 o 8 2 2 3434.32 3768.01 247.22 o 10 2 2 1154.75 996.39 206.85 o -11 3 2 188.18 46.34 153.71 o -9 3 2 3193.05 3518.22 217.27 o -7 3 2 5184.48 5503.87 324.14 o -5 3 2 1856.65 1776.57 135.62 o -3 3 2 65141.53 67066.78 753.72 o -1 3 2 40537.79 42346.47 865.89 o 1 3 2 21299.25 21462.67 245.08 o 3 3 2 22932.51 21612.06 450.64 o 5 3 2 11493.27 11361.79 296.14 o 7 3 2 1261.21 1356.39 143.58 o 9 3 2 1214.45 1094.26 155.75 o -10 4 2 547.24 583.28 162.94 o -8 4 2 3128.83 3201.20 371.20 o -6 4 2 65.09 -94.01 69.55 o -4 4 2 2682.51 2660.39 125.42 o -2 4 2 72720.63 74261.94 994.46 o 0 4 2 3399.92 3662.31 75.90 o 2 4 2 137.69 149.30 79.99 o 4 4 2 23204.84 23241.19 901.51 o 6 4 2 693.02 615.83 126.20 o 8 4 2 1244.28 1311.61 145.46 o 10 4 2 370.08 427.83 161.52 o -9 5 2 415.01 606.62 156.63 o -7 5 2 2873.11 2877.88 173.04 o -5 5 2 1465.95 1708.30 220.12 o -3 5 2 11946.43 12571.57 223.72 o -1 5 2 1263.62 1338.28 62.59 o 1 5 2 578.04 790.81 48.84 o 3 5 2 513.88 594.52 128.27 o 5 5 2 2979.79 2865.09 173.55 o 7 5 2 170.15 284.00 101.86 o 9 5 2 411.69 393.95 151.33 o -10 6 2 10.26 33.57 179.42 o -8 6 2 17.09 222.83 217.24 o -6 6 2 157.78 51.78 73.87 o -4 6 2 1229.23 1387.96 228.81 o -2 6 2 3683.05 3850.13 173.46 o 0 6 2 119.97 125.42 36.04 o 2 6 2 2739.99 2885.77 214.26 o 4 6 2 2511.59 2732.20 235.19 o 6 6 2 589.50 507.83 116.07 o 8 6 2 437.33 517.52 159.89 o 10 6 2 95.07 26.29 149.56 o -9 7 2 421.44 688.69 213.18 o -7 7 2 166.29 100.53 113.85 o -5 7 2 2554.77 2594.74 150.00 o -3 7 2 1011.47 923.59 68.94 o -1 7 2 3025.35 3473.84 123.80 o 1 7 2 4606.64 4475.45 173.31 o 3 7 2 442.51 269.17 158.06 o 5 7 2 19.35 -75.80 75.33 o 7 7 2 5.67 41.64 136.75 o 9 7 2 242.48 66.39 241.37 o -10 8 2 421.83 118.20 196.27 o -8 8 2 2427.54 2444.10 292.45 o -6 8 2 35.38 82.19 101.54 o -4 8 2 1068.80 1017.45 74.88 o -2 8 2 14265.76 13483.46 249.23 o 0 8 2 3238.16 3437.40 103.25 o 2 8 2 2112.65 1968.45 119.04 o 4 8 2 1634.96 1640.97 220.23 o 6 8 2 130.04 59.09 147.34 o 8 8 2 348.88 221.90 135.40 o -9 9 2 2487.26 1476.22 710.16 o -7 9 2 1730.86 1811.91 252.39 o -5 9 2 1192.39 1381.72 201.98 o -3 9 2 13885.12 13730.53 352.50 o -1 9 2 21530.52 22224.19 286.60 o 1 9 2 8963.76 8919.06 161.75 o 3 9 2 11203.00 11400.90 315.28 o 5 9 2 4338.42 3620.07 297.74 o 7 9 2 3406.04 3046.68 957.65 o 9 9 2 650.27 383.79 259.01 o -8 10 2 4983.22 4644.12 452.08 o -6 10 2 9013.89 8602.02 409.32 o -4 10 2 13222.05 13785.65 552.09 o -2 10 2 21160.37 20580.95 277.81 o 0 10 2 37400.63 37187.79 427.30 o 2 10 2 27335.78 28512.51 415.86 o 4 10 2 8839.62 8738.94 370.77 o 6 10 2 10260.87 11116.59 515.27 o 8 10 2 2055.47 1720.22 276.77 o -9 11 2 3610.24 3013.63 351.35 o -7 11 2 6777.50 7000.49 462.28 o -5 11 2 15766.29 15216.97 446.14 o -3 11 2 12863.43 13052.60 412.83 o -1 11 2 51014.45 50164.51 548.06 o 1 11 2 30338.41 29904.18 432.12 o 3 11 2 11852.17 11922.08 345.91 o 5 11 2 18171.36 17061.48 893.57 o 7 11 2 10489.79 10665.01 502.51 o 9 11 2 1377.92 1023.54 277.58 o -8 12 2 5056.25 4774.18 470.98 o -6 12 2 10566.51 10301.52 476.00 o -4 12 2 15673.19 16102.18 450.49 o -2 12 2 22695.35 22675.11 473.73 o 0 12 2 44654.06 44109.00 508.88 o 2 12 2 13218.81 13126.83 282.70 o 4 12 2 16154.89 15605.89 438.03 o 6 12 2 15807.95 16017.20 1722.99 o 8 12 2 3225.33 2629.82 333.88 o -7 13 2 5425.68 5150.84 429.87 o -5 13 2 6577.33 7280.51 374.56 o -3 13 2 28087.90 27157.03 437.62 o -1 13 2 30682.24 30304.44 399.26 o 1 13 2 13727.29 13573.13 288.50 o 3 13 2 8579.47 8480.81 279.64 o 5 13 2 16458.25 16730.39 611.32 o 7 13 2 4529.64 4671.61 406.54 o -8 14 2 2902.64 2502.35 346.05 o -6 14 2 2510.64 2158.71 292.98 o -4 14 2 6174.87 6234.91 375.82 o -2 14 2 33664.28 33975.19 511.78 o 0 14 2 10331.51 10282.16 321.28 o 2 14 2 3527.84 3785.75 331.16 o 4 14 2 14876.87 15389.94 478.73 o 6 14 2 4166.62 4463.56 387.50 o 8 14 2 1145.01 1311.33 290.30 o -7 15 2 1930.57 2446.83 329.25 o -5 15 2 994.67 741.61 182.05 o -3 15 2 12954.65 12442.11 353.84 o -1 15 2 17234.51 17096.32 339.56 o 1 15 2 142.18 177.73 92.83 o 3 15 2 8054.45 8257.27 306.38 o 5 15 2 4213.44 4210.00 424.16 o 7 15 2 960.80 962.92 258.10 o -6 16 2 407.51 252.98 365.06 o -4 16 2 1634.49 1879.55 291.80 o -2 16 2 6373.23 6260.69 293.48 o 0 16 2 206.65 150.44 109.11 o 2 16 2 1544.05 1890.35 307.72 o 4 16 2 4952.71 5331.06 292.90 o 6 16 2 1094.43 1642.48 294.04 o -5 17 2 168.36 173.69 134.42 o -3 17 2 2526.88 2482.64 213.50 o -1 17 2 183.17 277.15 141.58 o 1 17 2 686.91 628.24 137.21 o 3 17 2 907.55 1006.20 189.03 o 5 17 2 1315.82 1459.47 218.55 o -6 18 2 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