# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' emna12 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 445.43 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.7838 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 16.1940 _cell_length_b 7.0240 _cell_length_c 9.4980 _cell_angle_alpha 90.000 _cell_angle_beta 125.910 _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 55904.56 56991.75 756.23 o 4 0 0 530.49 870.70 37.50 o 6 0 0 55871.84 50585.87 586.26 o 8 0 0 101550.50 102191.79 862.51 o 10 0 0 1182.89 1259.98 44.40 o 12 0 0 19813.17 19628.05 255.29 o 14 0 0 55079.66 57091.24 490.59 o 16 0 0 23490.96 24125.16 463.83 o 1 1 0 1212.07 1365.74 29.03 o 3 1 0 11120.44 11266.46 192.26 o 5 1 0 3916.10 3948.28 71.78 o 7 1 0 1877.66 1914.06 59.71 o 9 1 0 2854.67 2781.65 81.78 o 11 1 0 5582.69 5738.41 265.93 o 13 1 0 1423.96 1590.18 99.39 o 15 1 0 584.82 593.70 31.28 o 0 2 0 10266.04 9745.42 130.33 o 2 2 0 39641.71 38528.18 2030.82 o 4 2 0 35491.72 34602.47 2322.96 o 6 2 0 48168.66 49144.75 1765.82 o 8 2 0 29561.45 30092.54 1572.99 o 10 2 0 40961.68 40323.83 1567.67 o 12 2 0 16796.26 16932.57 244.63 o 14 2 0 5396.47 5429.44 167.64 o 16 2 0 4019.39 4092.86 129.08 o 1 3 0 67504.04 67787.87 2177.79 o 3 3 0 9737.31 9950.17 444.83 o 5 3 0 13961.67 13187.02 891.53 o 7 3 0 40859.22 40470.62 1749.14 o 9 3 0 9783.50 9887.87 451.89 o 11 3 0 1396.02 1301.75 83.44 o 13 3 0 20875.02 20796.98 413.39 o 15 3 0 22914.34 22973.65 338.19 o 0 4 0 202.45 146.71 16.64 o 2 4 0 17841.26 17972.56 502.13 o 4 4 0 16926.82 15700.91 257.60 o 6 4 0 252.03 309.89 43.51 o 8 4 0 972.62 1035.36 58.31 o 10 4 0 13037.18 13094.09 741.13 o 12 4 0 1784.76 1824.07 64.45 o 14 4 0 522.81 626.74 33.69 o 1 5 0 12877.60 12636.42 245.69 o 3 5 0 29616.40 29869.75 731.26 o 5 5 0 48327.83 48152.77 2074.04 o 7 5 0 31048.32 30967.81 1201.93 o 9 5 0 19814.15 19431.25 805.54 o 11 5 0 18787.71 18277.62 359.38 o 13 5 0 16420.57 16240.69 901.87 o 0 6 0 677.31 702.73 37.35 o 2 6 0 1294.92 1499.45 146.89 o 4 6 0 12.87 102.92 36.01 o 6 6 0 4459.98 4340.40 206.87 o 8 6 0 72.63 58.43 32.91 o 10 6 0 23.49 118.85 41.48 o 12 6 0 395.02 429.33 29.51 o 1 7 0 9706.82 9209.49 240.09 o 3 7 0 41051.98 40447.30 398.04 o 5 7 0 20073.21 19409.07 281.97 o 7 7 0 923.32 1006.20 43.54 o 9 7 0 5881.84 6085.13 378.09 o 0 8 0 8386.55 8184.31 274.15 o 2 8 0 6723.16 6582.83 172.12 o 4 8 0 8961.89 8533.53 369.53 o 6 8 0 4596.37 4707.47 152.15 o -17 1 1 22343.38 22319.82 480.02 o -15 1 1 15760.10 15758.51 364.67 o -13 1 1 5548.19 5404.97 189.70 o -11 1 1 32731.83 32721.71 423.72 o -9 1 1 68782.66 67254.93 548.70 o -7 1 1 31899.43 30424.15 311.29 o -5 1 1 26919.99 24930.79 238.12 o -3 1 1 104516.41 101187.73 434.90 o -1 1 1 41937.60 44253.03 234.21 o 1 1 1 35141.44 37772.13 242.37 o 3 1 1 64819.32 67009.31 406.31 o 5 1 1 45943.33 47740.01 395.51 o 7 1 1 17575.88 17269.18 269.70 o 9 1 1 45757.53 45312.00 500.16 o 11 1 1 29762.08 30231.47 453.27 o 13 1 1 8424.58 8623.55 262.75 o 15 1 1 8206.90 8103.05 284.75 o -16 2 1 6652.00 6748.86 251.87 o -14 2 1 153.69 177.58 25.20 o -12 2 1 3390.20 3426.24 143.68 o -10 2 1 45180.19 43944.62 480.45 o -8 2 1 6500.55 5954.15 151.40 o -6 2 1 5551.07 5655.42 132.27 o -4 2 1 32515.96 30039.28 271.56 o -2 2 1 77517.70 77980.66 418.76 o 0 2 1 1099.91 1434.15 57.49 o 2 2 1 763.44 623.32 34.06 o 4 2 1 40270.01 41779.34 366.20 o 6 2 1 40061.26 43553.48 423.30 o 8 2 1 455.52 461.89 26.88 o 10 2 1 10843.72 11276.39 266.08 o 12 2 1 16177.62 16323.79 359.24 o -15 3 1 6543.52 6813.57 249.01 o -13 3 1 9143.33 9148.09 262.11 o -11 3 1 9997.71 9573.92 241.55 o -9 3 1 13459.23 12822.74 255.01 o -7 3 1 10739.99 10192.43 206.09 o -5 3 1 12135.09 11325.02 197.28 o -3 3 1 6743.92 5696.49 127.86 o -1 3 1 49611.74 51759.38 390.31 o 1 3 1 34527.29 36971.16 334.80 o 3 3 1 22935.78 23179.17 282.10 o 5 3 1 7902.49 7929.30 181.31 o 7 3 1 11023.11 11266.90 238.96 o 9 3 1 2929.80 3011.10 139.31 o 11 3 1 15122.74 15248.97 340.59 o 13 3 1 9475.97 9306.83 295.76 o -14 4 1 21616.87 20794.62 432.68 o -12 4 1 28158.35 27177.54 458.04 o -10 4 1 9656.34 9406.96 244.05 o -8 4 1 22135.98 20980.59 336.50 o -6 4 1 27740.35 26344.47 351.77 o -4 4 1 47719.63 45631.96 440.57 o -2 4 1 21461.54 20598.80 279.24 o 0 4 1 54152.13 54517.01 464.23 o 2 4 1 46592.54 47098.79 446.75 o 4 4 1 36109.93 37941.92 423.27 o 6 4 1 12263.32 12750.59 260.70 o 8 4 1 27362.47 28015.13 426.52 o 10 4 1 18183.61 18462.48 379.95 o 12 4 1 10195.52 10255.60 313.02 o -13 5 1 8351.26 8706.90 283.69 o -11 5 1 1936.20 1971.83 99.32 o -9 5 1 3800.98 3788.14 164.72 o -7 5 1 23945.22 22842.26 371.81 o -5 5 1 4064.19 3849.88 144.36 o -3 5 1 16504.59 16829.51 288.30 o -1 5 1 280.31 302.94 23.07 o 1 5 1 25822.64 27367.73 371.57 o 3 5 1 3666.88 3773.04 143.09 o 5 5 1 3680.76 3942.66 157.12 o 7 5 1 10116.58 10558.81 270.26 o 9 5 1 5057.30 5343.92 210.28 o 11 5 1 3740.31 3938.64 176.76 o -12 6 1 14833.93 14772.01 381.49 o -10 6 1 21651.95 22049.90 432.51 o -8 6 1 16766.26 16028.60 352.56 o -6 6 1 20069.41 20074.22 375.17 o -4 6 1 34990.88 33777.96 466.70 o -2 6 1 36030.70 35291.96 469.00 o 0 6 1 14698.96 15486.15 309.05 o 2 6 1 21667.06 22542.33 383.60 o 4 6 1 33498.60 34130.64 491.98 o 6 6 1 26438.80 26986.74 457.06 o 8 6 1 11799.58 11938.06 324.93 o 10 6 1 13399.50 13669.96 363.66 o -11 7 1 1049.79 1099.40 59.00 o -9 7 1 537.06 557.19 42.09 o -7 7 1 7752.16 7996.27 263.02 o -5 7 1 6658.22 6112.81 221.64 o -3 7 1 298.12 274.62 28.29 o -1 7 1 3423.06 3410.22 163.66 o 1 7 1 12811.34 12479.11 307.48 o 3 7 1 4273.83 4155.57 185.51 o 5 7 1 308.12 359.02 36.85 o 7 7 1 3869.76 4090.54 195.39 o 9 7 1 5610.10 6043.20 252.28 o -8 8 1 7434.97 7649.85 278.53 o -6 8 1 24908.62 24321.12 490.29 o -4 8 1 5190.96 4971.75 218.57 o -2 8 1 3969.35 3443.86 157.48 o 0 8 1 13965.23 13539.44 348.61 o 2 8 1 10067.97 10064.70 305.99 o 4 8 1 1899.19 1898.94 91.91 o 6 8 1 13934.04 13775.42 375.70 o -18 0 2 13256.83 13332.16 374.82 o -16 0 2 2582.07 2536.62 132.26 o -14 0 2 37160.02 39168.61 526.40 o -12 0 2 84127.96 85647.23 707.34 o -10 0 2 2633.69 2544.39 105.27 o -8 0 2 27267.06 26211.14 292.13 o -6 0 2 198412.27 183600.84 766.59 o -4 0 2 79609.68 74515.18 378.87 o -2 0 2 520.05 771.82 36.94 o 0 0 2 157654.44 168891.83 2270.85 o 2 0 2 153382.41 158958.50 690.25 o 4 0 2 12296.54 11433.10 191.03 o 6 0 2 11524.85 11286.54 219.12 o 8 0 2 59682.10 60090.22 585.31 o 10 0 2 34151.48 33781.66 485.94 o 12 0 2 11749.68 11499.84 316.53 o 14 0 2 18385.08 19062.92 444.95 o -17 1 2 2489.15 2689.44 139.86 o -15 1 2 3843.15 3815.60 175.18 o -13 1 2 6342.93 6051.21 192.83 o -11 1 2 2874.58 2877.02 126.02 o -9 1 2 7967.96 8146.24 175.23 o -7 1 2 3341.59 4395.25 112.56 o -5 1 2 75.50 138.37 13.79 o -3 1 2 2269.30 2276.41 65.22 o -1 1 2 34140.50 35697.19 250.25 o 1 1 2 2887.33 3289.66 83.91 o 3 1 2 19571.54 22361.66 254.97 o 5 1 2 6023.80 5874.74 151.34 o 7 1 2 4288.18 4152.11 145.65 o 9 1 2 2071.77 1980.46 101.27 o 11 1 2 381.48 385.69 34.00 o 13 1 2 4389.60 4256.81 200.50 o -18 2 2 11504.58 12061.81 355.90 o -16 2 2 19884.79 19422.45 413.44 o -14 2 2 16329.92 16304.93 342.65 o -12 2 2 9367.46 8934.56 231.38 o -10 2 2 35184.32 34047.77 403.66 o -8 2 2 51539.63 50130.18 443.83 o -6 2 2 27964.20 26866.20 284.07 o -4 2 2 8338.62 7123.21 130.22 o -2 2 2 49332.22 48736.86 339.65 o 0 2 2 67354.82 70267.20 433.29 o 2 2 2 37888.02 40497.06 351.27 o 4 2 2 28856.06 29600.31 335.25 o 6 2 2 40194.52 41568.66 448.17 o 8 2 2 18071.75 18718.35 332.35 o 10 2 2 7853.52 8001.33 244.08 o 12 2 2 14563.79 13893.44 357.81 o 14 2 2 13111.02 13307.90 372.52 o -17 3 2 999.83 973.75 56.62 o -15 3 2 4141.46 4348.33 189.28 o -13 3 2 29286.07 28640.19 451.87 o -11 3 2 15477.30 15397.37 299.09 o -9 3 2 2381.50 2263.61 104.95 o -7 3 2 33591.21 31762.21 359.54 o -5 3 2 78234.42 76565.45 533.38 o -3 3 2 27935.27 29040.33 301.19 o -1 3 2 6160.03 5745.23 132.94 o 1 3 2 30941.80 30480.02 322.83 o 3 3 2 20481.45 21400.56 290.45 o 5 3 2 5811.85 6276.32 174.76 o 7 3 2 21065.16 22298.45 359.48 o 9 3 2 30302.16 31617.91 474.96 o 11 3 2 6004.95 6077.49 233.87 o 13 3 2 6134.38 6824.51 269.15 o -16 4 2 7059.49 6325.29 255.75 o -14 4 2 292.81 377.56 34.95 o -12 4 2 282.05 349.51 30.91 o -10 4 2 13005.88 12279.07 272.44 o -8 4 2 15344.48 14432.58 274.06 o -6 4 2 3419.79 3619.36 129.27 o -4 4 2 11654.88 11496.71 214.68 o -2 4 2 15386.82 16167.65 252.72 o 0 4 2 270.96 263.95 19.26 o 2 4 2 2501.17 2494.44 107.61 o 4 4 2 8259.23 8626.91 210.13 o 6 4 2 1134.70 1390.06 68.55 o 8 4 2 3683.80 3901.51 166.35 o 10 4 2 13934.65 13840.46 348.52 o 12 4 2 3197.22 3192.31 157.34 o -15 5 2 14500.26 14873.30 389.21 o -13 5 2 16989.83 17518.01 388.88 o -11 5 2 23799.12 23061.05 420.98 o -9 5 2 19118.43 19392.88 358.94 o -7 5 2 30745.37 30493.62 424.21 o -5 5 2 21020.57 20220.98 326.60 o -3 5 2 31233.84 31733.27 403.58 o -1 5 2 29732.64 30443.63 395.36 o 1 5 2 33209.09 33858.98 431.05 o 3 5 2 16382.20 17383.72 322.24 o 5 5 2 35428.12 36104.10 492.49 o 7 5 2 26293.17 26597.44 451.39 o 9 5 2 15514.68 15451.26 366.36 o 11 5 2 6945.65 7339.09 271.74 o -14 6 2 294.62 352.11 39.70 o -12 6 2 20.10 42.07 57.76 o -10 6 2 32.46 97.22 52.29 o -8 6 2 1742.08 1746.08 84.54 o -6 6 2 8632.18 8917.95 245.59 o -4 6 2 448.07 437.58 33.06 o -2 6 2 262.89 377.33 27.58 o 0 6 2 1019.42 1014.04 54.50 o 2 6 2 79.61 142.63 47.54 o 4 6 2 1030.85 1056.77 52.11 o 6 6 2 3296.00 4010.82 179.35 o 8 6 2 5102.89 5047.81 216.88 o 10 6 2 42.02 219.87 80.58 o -11 7 2 10882.87 10535.10 323.14 o -9 7 2 27930.92 27209.11 496.00 o -7 7 2 5188.75 5129.69 206.93 o -5 7 2 8671.08 8633.50 259.05 o -3 7 2 30779.15 30861.18 484.52 o -1 7 2 32745.52 31478.81 493.60 o 1 7 2 2088.13 3372.61 162.46 o 3 7 2 12053.51 12041.36 315.67 o 5 7 2 24691.84 24736.25 473.09 o 7 7 2 11855.10 11773.51 343.86 o -8 8 2 4885.94 4997.80 234.45 o -6 8 2 3769.43 3660.78 166.02 o -4 8 2 8639.46 8169.60 275.13 o -2 8 2 5688.27 5403.03 225.38 o 0 8 2 7782.18 7651.69 268.68 o 2 8 2 16890.24 16119.34 400.58 o 4 8 2 10867.37 10713.17 329.35 o -19 1 3 7358.84 7645.09 289.27 o -17 1 3 20808.54 21478.37 436.63 o -15 1 3 31083.57 31757.90 481.55 o -13 1 3 7426.13 7344.88 206.11 o -11 1 3 22451.32 21866.39 321.02 o -9 1 3 57393.98 56329.88 471.88 o -7 1 3 61128.44 60806.32 437.31 o -5 1 3 35452.30 33861.12 290.11 o -3 1 3 77148.45 76890.83 438.36 o -1 1 3 23585.57 23017.54 235.89 o 1 1 3 32715.50 35235.34 325.65 o 3 1 3 58879.64 62304.77 495.73 o 5 1 3 39119.66 39523.88 435.08 o 7 1 3 6891.54 6540.02 196.38 o 9 1 3 25888.23 24969.54 422.21 o 11 1 3 33340.41 32653.33 545.67 o 13 1 3 8698.68 8863.28 301.84 o -18 2 3 1857.02 1863.84 100.24 o -16 2 3 14140.75 14233.64 343.60 o -14 2 3 8023.70 7629.33 227.89 o -12 2 3 508.89 520.41 28.78 o -10 2 3 9783.55 9656.42 207.73 o -8 2 3 39656.25 37991.14 380.58 o -6 2 3 19010.66 19124.89 243.54 o -4 2 3 8026.69 7870.08 146.31 o -2 2 3 24934.10 24684.46 259.83 o 0 2 3 23789.93 25158.95 277.79 o 2 2 3 404.85 329.20 21.17 o 4 2 3 10645.56 10332.31 216.21 o 6 2 3 21840.96 22432.06 353.52 o 8 2 3 7360.87 7297.10 222.69 o 10 2 3 3097.93 3148.42 140.21 o 12 2 3 10638.05 10875.80 330.29 o -17 3 3 8638.49 8649.71 293.07 o -15 3 3 10480.29 10406.34 295.31 o -13 3 3 16296.42 15829.22 324.28 o -11 3 3 3781.52 3918.03 150.97 o -9 3 3 21350.85 21316.96 314.89 o -7 3 3 16201.56 15476.77 247.87 o -5 3 3 10896.42 10691.31 194.03 o -3 3 3 770.74 593.93 31.90 o -1 3 3 54740.62 58009.96 466.19 o 1 3 3 27678.56 29830.47 346.97 o 3 3 3 9448.28 9815.42 212.37 o 5 3 3 7089.10 7305.00 200.32 o 7 3 3 23283.35 23815.14 401.02 o 9 3 3 1765.76 1766.42 87.63 o 11 3 3 2510.86 2455.20 121.99 o -16 4 3 10201.56 9670.89 311.27 o -14 4 3 12067.02 12206.64 318.88 o -12 4 3 37169.93 36100.16 500.51 o -10 4 3 38894.34 38218.95 478.75 o -8 4 3 8665.95 8517.42 210.51 o -6 4 3 13507.56 12958.89 242.08 o -4 4 3 54915.20 55277.57 499.70 o -2 4 3 49615.96 51483.04 480.20 o 0 4 3 13909.70 13918.94 253.63 o 2 4 3 36613.11 37805.71 442.17 o 4 4 3 46086.68 47405.21 538.02 o 6 4 3 15444.43 16479.73 333.79 o 8 4 3 5271.17 6161.68 218.68 o 10 4 3 22510.31 22578.94 470.19 o -15 5 3 2791.63 2932.21 151.33 o -13 5 3 3509.34 3425.64 152.19 o -11 5 3 4933.01 4992.36 192.38 o -9 5 3 7532.52 7455.47 220.16 o -7 5 3 1561.99 1363.96 67.40 o -5 5 3 13553.67 13126.10 269.34 o -3 5 3 18.40 362.24 27.10 o -1 5 3 5519.60 5770.25 179.59 o 1 5 3 7026.63 6420.58 200.01 o 3 5 3 1327.55 1533.86 73.32 o 5 5 3 797.42 871.89 49.01 o 7 5 3 18.12 15.45 39.22 o 9 5 3 4247.40 4003.17 195.68 o -14 6 3 16444.31 17037.19 416.67 o -12 6 3 13882.79 14073.97 358.72 o -10 6 3 20118.37 19943.52 397.46 o -8 6 3 28530.33 28589.96 461.03 o -6 6 3 18455.60 19686.33 368.21 o -4 6 3 19385.44 18726.50 351.76 o -2 6 3 35930.68 36265.34 494.75 o 0 6 3 32137.13 33312.54 480.70 o 2 6 3 12041.19 12514.72 310.45 o 4 6 3 12190.89 12125.40 315.33 o 6 6 3 29686.58 29873.99 526.73 o 8 6 3 23643.51 24424.05 503.37 o -11 7 3 7916.72 7833.07 278.48 o -9 7 3 1769.17 1643.61 83.34 o -7 7 3 384.73 452.02 38.52 o -5 7 3 6407.80 6459.80 224.44 o -3 7 3 7024.12 7101.73 235.62 o -1 7 3 1889.78 1858.58 92.41 o 1 7 3 2159.75 2056.00 95.05 o 3 7 3 7757.61 7658.80 260.09 o 5 7 3 3795.85 4068.66 196.31 o -8 8 3 2284.58 2045.55 105.75 o -6 8 3 17874.52 17454.97 415.90 o -4 8 3 17241.07 16384.52 395.45 o -2 8 3 2680.49 2845.48 145.12 o 0 8 3 6892.55 7397.39 266.74 o 2 8 3 12684.50 12324.65 355.86 o -18 0 4 35521.55 36975.43 583.33 o -16 0 4 9657.33 10143.98 275.25 o -14 0 4 21385.40 20992.69 361.47 o -12 0 4 77636.73 75318.20 637.93 o -10 0 4 64549.00 62621.11 520.81 o -8 0 4 15741.16 14452.06 220.33 o -6 0 4 76562.21 72689.30 478.46 o -4 0 4 27784.78 24611.21 258.77 o -2 0 4 18177.81 17967.00 226.47 o 0 0 4 45380.02 46929.71 402.40 o 2 0 4 116730.30 123059.20 755.78 o 4 0 4 35897.73 35123.20 424.13 o 6 0 4 25936.77 24556.88 389.39 o 8 0 4 17717.47 17456.04 363.84 o 10 0 4 20072.44 19916.69 427.45 o -19 1 4 283.55 336.42 38.75 o -17 1 4 804.43 860.42 50.91 o -15 1 4 3952.41 3934.83 166.42 o -13 1 4 8380.40 7555.33 205.20 o -11 1 4 413.25 456.17 26.40 o -9 1 4 2494.50 2706.20 103.62 o -7 1 4 4715.60 4141.92 116.89 o -5 1 4 4509.12 4320.22 111.19 o -3 1 4 30.32 15.93 27.57 o -1 1 4 22023.24 24277.00 278.92 o 1 1 4 17376.60 17256.64 258.21 o 3 1 4 285.11 345.03 23.07 o 5 1 4 1960.82 1987.40 97.94 o 7 1 4 7756.56 7565.55 228.76 o 9 1 4 4642.62 4483.51 197.98 o 11 1 4 374.18 351.19 41.37 o -18 2 4 7858.15 7927.81 276.11 o -16 2 4 16787.72 16096.43 358.93 o -14 2 4 25840.96 25197.11 409.89 o -12 2 4 12090.89 11702.54 249.98 o -10 2 4 3016.11 2785.29 116.29 o -8 2 4 46811.15 43924.47 420.63 o -6 2 4 82781.22 79918.70 547.96 o -4 2 4 41113.59 42241.16 376.71 o -2 2 4 15374.90 15896.62 231.80 o 0 2 4 57292.70 59760.31 493.49 o 2 2 4 27652.39 28006.29 356.86 o 4 2 4 7026.37 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