# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 572.48 _exptl_crystal_F_000 1720.00 _reflns_d_resolution_high 0.8409 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 23.8909 _cell_length_b 10.4385 _cell_length_c 19.8742 _cell_angle_alpha 90.000 _cell_angle_beta 132.137 _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 14825.21 17506.70 755.84 o 4 0 0 135124.58 139033.86 5650.12 o 6 0 0 65319.11 65416.46 2754.15 o 8 0 0 25934.50 27588.17 1298.91 o 10 0 0 16410.23 16717.63 908.85 o 12 0 0 49726.65 50099.17 1917.73 o 14 0 0 868.02 457.86 703.24 o 16 0 0 13719.39 15180.44 876.34 o 18 0 0 1827.22 1982.96 458.29 o 20 0 0 1174.26 1129.47 440.44 o 1 1 0 23209.50 20889.30 914.15 o 3 1 0 84090.65 75961.22 1996.93 o 5 1 0 1860.43 2143.19 179.37 o 7 1 0 519.21 1001.71 156.68 o 9 1 0 25801.04 24868.07 783.51 o 11 1 0 442.38 480.76 177.15 o 13 1 0 3522.45 3669.99 314.85 o 15 1 0 263.48 215.18 208.64 o 17 1 0 368.88 249.96 230.93 o 19 1 0 2721.78 3840.40 433.05 o 21 1 0 26.37 -143.54 362.95 o 0 2 0 2185.03 2474.35 263.89 o 2 2 0 72832.84 66324.04 2829.20 o 4 2 0 5406.80 4326.43 215.91 o 6 2 0 10271.83 9587.44 330.66 o 8 2 0 3033.85 2488.50 213.88 o 10 2 0 7246.39 7821.57 375.96 o 12 2 0 3829.55 4557.70 320.34 o 14 2 0 9039.79 9870.98 499.73 o 16 2 0 1755.90 1848.47 326.99 o 18 2 0 1480.56 2286.48 418.19 o 20 2 0 636.86 -89.84 419.62 o 1 3 0 6115.91 5948.96 390.82 o 3 3 0 5005.08 4559.65 266.36 o 5 3 0 8532.84 6496.57 382.43 o 7 3 0 8122.53 7685.38 469.62 o 9 3 0 606.14 479.93 142.41 o 11 3 0 16756.39 17430.02 636.24 o 13 3 0 3568.85 3797.03 376.96 o 15 3 0 404.29 329.57 226.46 o 17 3 0 11671.56 11960.37 1010.77 o 19 3 0 1496.90 1482.35 470.75 o 0 4 0 10.96 -57.61 198.49 o 2 4 0 1288.04 1666.77 229.58 o 4 4 0 1111.05 1510.93 202.61 o 6 4 0 12368.92 12092.10 592.28 o 8 4 0 11440.23 11378.29 591.05 o 10 4 0 92.26 -48.55 164.08 o 12 4 0 315.88 -49.30 226.82 o 14 4 0 2053.73 1785.50 342.79 o 16 4 0 561.78 217.23 403.76 o 18 4 0 16.08 348.99 630.29 o 1 5 0 4411.19 4842.23 363.43 o 3 5 0 26148.03 24511.85 1018.65 o 5 5 0 6055.75 6247.24 472.86 o 7 5 0 25974.28 23655.01 906.89 o 9 5 0 7735.85 7260.35 432.81 o 11 5 0 1622.31 1604.53 233.25 o 13 5 0 4094.95 4081.32 388.82 o 15 5 0 3574.15 4673.55 841.85 o 17 5 0 346.10 475.04 377.14 o 19 5 0 7586.89 7902.67 883.40 o 0 6 0 66851.37 66245.70 2970.14 o 2 6 0 8638.30 7434.63 872.09 o 4 6 0 9229.48 8278.31 445.74 o 6 6 0 26870.48 25425.18 950.65 o 8 6 0 386.67 541.03 228.00 o 10 6 0 14911.03 13828.61 687.38 o 12 6 0 5137.97 5049.04 424.99 o 14 6 0 1862.71 1492.93 401.40 o 16 6 0 6617.56 6233.60 654.21 o 18 6 0 2223.75 2116.63 545.41 o 1 7 0 9.09 250.98 234.30 o 3 7 0 9856.72 8718.18 563.56 o 5 7 0 805.45 73.91 316.61 o 7 7 0 449.15 148.36 222.12 o 9 7 0 526.28 378.65 233.60 o 11 7 0 792.83 346.83 379.07 o 13 7 0 20.58 6.41 310.11 o 15 7 0 0.40 -469.52 313.02 o 17 7 0 416.98 533.34 432.94 o 0 8 0 1143.26 1687.31 697.08 o 2 8 0 5211.29 5692.01 483.42 o 4 8 0 7.18 5.07 214.59 o 6 8 0 275.72 502.32 266.36 o 8 8 0 682.82 646.06 281.57 o 10 8 0 2975.55 2579.78 435.04 o 12 8 0 2711.12 2419.41 447.99 o 14 8 0 4203.27 4303.60 718.25 o 16 8 0 583.84 1464.77 472.99 o 1 9 0 2698.75 1836.77 514.51 o 3 9 0 824.89 668.65 356.87 o 5 9 0 873.68 1153.85 294.00 o 7 9 0 1083.27 1239.28 313.33 o 9 9 0 2964.50 2450.43 381.22 o 11 9 0 4359.65 4615.52 1350.07 o 13 9 0 577.24 -14.04 530.19 o 0 10 0 2113.05 600.00 653.79 o 2 10 0 439.56 346.13 503.73 o 4 10 0 2055.18 2128.57 449.49 o 6 10 0 347.14 1384.24 430.13 o 8 10 0 581.68 1191.93 415.03 o 10 10 0 47.04 66.34 445.68 o 12 10 0 350.55 468.25 473.37 o 1 11 0 4339.47 5060.17 803.21 o 3 11 0 4241.22 6236.81 825.59 o 5 11 0 1332.21 2089.06 480.40 o 7 11 0 2694.71 2846.80 523.26 o 9 11 0 944.12 126.42 495.91 o 0 12 0 1054.89 1371.95 890.73 o 2 12 0 830.93 2011.64 537.89 o 4 12 0 349.66 -120.56 414.56 o -21 1 1 1085.09 1297.59 416.80 o -19 1 1 3692.34 4578.69 406.41 o -17 1 1 6983.15 7610.65 444.87 o -15 1 1 6894.00 8393.59 468.12 o -13 1 1 5055.66 4952.38 339.69 o -11 1 1 10631.66 10293.58 444.67 o -9 1 1 13619.82 12039.79 495.68 o -7 1 1 13726.72 11294.65 448.81 o -5 1 1 29167.55 25381.20 803.00 o -3 1 1 35839.12 34035.88 824.90 o -1 1 1 107773.72 111320.56 3733.29 o 1 1 1 20575.15 19534.89 702.99 o 3 1 1 2121.29 2913.08 178.58 o 5 1 1 4260.90 4312.07 375.15 o 7 1 1 2872.51 2831.72 221.62 o 9 1 1 21393.57 22147.00 780.36 o 11 1 1 18002.87 18217.68 609.58 o 13 1 1 7217.68 7670.42 395.55 o 15 1 1 2759.73 3307.87 316.33 o 17 1 1 1638.74 1567.69 297.82 o 19 1 1 2157.70 1741.06 421.29 o -20 2 1 2917.70 3932.15 504.10 o -18 2 1 3164.12 3468.79 647.28 o -16 2 1 918.89 474.05 339.40 o -14 2 1 450.50 244.96 213.50 o -12 2 1 3221.20 3698.78 292.14 o -10 2 1 13605.52 13770.41 519.63 o -8 2 1 12282.25 12944.34 472.96 o -6 2 1 16637.85 17099.29 541.36 o -4 2 1 14078.84 15493.91 533.54 o -2 2 1 6075.61 6478.88 265.93 o 0 2 1 3463.87 3647.57 289.56 o 2 2 1 17564.44 17520.85 1188.93 o 4 2 1 2125.53 1645.97 227.32 o 6 2 1 1385.98 1468.69 149.18 o 8 2 1 35740.63 36276.68 1067.93 o 10 2 1 9673.47 11214.90 546.00 o 12 2 1 7259.13 8345.66 431.45 o 14 2 1 1721.75 2038.59 266.25 o 16 2 1 1776.12 2067.44 295.45 o 18 2 1 5303.92 5155.18 1180.52 o -21 3 1 0.35 -202.29 519.03 o -19 3 1 116.43 220.25 357.58 o -17 3 1 2.90 -80.63 286.74 o -15 3 1 1.34 -333.46 222.31 o -13 3 1 59.66 -225.20 175.80 o -11 3 1 27.85 -125.11 158.23 o -9 3 1 5627.20 6051.92 396.09 o -7 3 1 2153.27 2137.14 190.95 o -5 3 1 2363.10 2747.66 219.64 o -3 3 1 2832.96 2595.64 201.35 o -1 3 1 8.44 -62.96 121.80 o 1 3 1 4598.00 5687.44 637.30 o 3 3 1 971.29 1430.72 254.80 o 5 3 1 658.29 589.39 191.85 o 7 3 1 2442.68 2698.43 208.19 o 9 3 1 1669.50 1464.98 192.54 o 11 3 1 373.03 301.16 206.80 o 13 3 1 95.71 55.17 223.39 o 15 3 1 1186.38 1512.22 475.98 o 17 3 1 26.49 -67.29 367.24 o 19 3 1 62.03 534.41 427.05 o -20 4 1 2644.60 1566.30 885.40 o -18 4 1 3962.53 3919.60 545.05 o -16 4 1 307.92 84.67 228.36 o -14 4 1 4110.77 4120.58 386.01 o -12 4 1 3644.45 3293.70 321.38 o -10 4 1 6285.12 5503.70 354.04 o -8 4 1 15840.98 12920.40 549.26 o -6 4 1 5807.91 5567.18 394.91 o -4 4 1 8475.38 7355.61 355.66 o -2 4 1 33141.50 29541.32 984.14 o 0 4 1 765.98 1125.08 218.33 o 2 4 1 39782.17 37013.04 1410.50 o 4 4 1 18715.74 17358.36 753.14 o 6 4 1 19583.78 17663.17 781.26 o 8 4 1 9151.57 9413.52 453.99 o 10 4 1 7491.84 7378.49 441.25 o 12 4 1 2501.73 2757.32 399.19 o 14 4 1 3666.15 3200.53 580.74 o 16 4 1 1614.91 1854.88 609.87 o 18 4 1 4239.49 3722.73 582.58 o -19 5 1 473.58 620.40 401.99 o -17 5 1 2181.45 2333.70 471.85 o -15 5 1 6691.67 6796.71 497.51 o -13 5 1 496.09 495.75 250.26 o -11 5 1 6653.29 6145.19 401.48 o -9 5 1 5805.45 6149.51 391.49 o -7 5 1 2402.86 2641.58 266.68 o -5 5 1 20026.55 18737.31 712.27 o -3 5 1 7922.90 8817.18 490.42 o -1 5 1 16282.34 16178.89 623.84 o 1 5 1 23586.54 24054.19 1008.44 o 3 5 1 406.24 854.57 301.88 o 5 5 1 5501.52 5343.33 468.81 o 7 5 1 12209.41 12611.03 666.43 o 9 5 1 1534.03 1557.48 288.38 o 11 5 1 5679.03 5527.83 498.67 o 13 5 1 1486.64 1244.59 614.04 o 15 5 1 4452.39 4220.82 664.22 o 17 5 1 43.83 -64.31 450.95 o -18 6 1 0.83 108.29 377.67 o -16 6 1 1117.17 1320.33 415.38 o -14 6 1 114.09 238.30 262.51 o -12 6 1 21.90 -301.51 271.80 o -10 6 1 3741.45 4570.08 376.02 o -8 6 1 636.91 370.36 214.40 o -6 6 1 2168.51 1721.69 253.22 o -4 6 1 1318.42 1192.03 300.94 o -2 6 1 2285.99 2161.46 284.97 o 0 6 1 14242.54 13839.01 700.61 o 2 6 1 32.93 65.91 215.16 o 4 6 1 1362.02 1497.63 255.60 o 6 6 1 3863.36 4006.20 353.80 o 8 6 1 2821.00 2236.11 304.76 o 10 6 1 808.47 704.15 252.12 o 12 6 1 2702.52 2759.49 750.31 o 14 6 1 46.28 77.10 348.87 o 16 6 1 86.41 -395.19 361.33 o -17 7 1 1879.60 1880.21 483.81 o -15 7 1 1186.57 1813.83 594.22 o -13 7 1 3024.83 2971.55 492.19 o -11 7 1 1416.65 1438.06 353.72 o -9 7 1 3295.82 4021.02 819.43 o -7 7 1 3003.49 3537.11 340.12 o -5 7 1 2029.54 1941.64 276.79 o -3 7 1 10811.97 9781.43 582.55 o -1 7 1 21411.25 21671.54 830.50 o 1 7 1 4368.07 6293.14 586.01 o 3 7 1 11938.72 12895.27 717.75 o 5 7 1 2835.92 3475.97 349.81 o 7 7 1 1552.34 1381.62 448.69 o 9 7 1 14616.39 14034.82 688.49 o 11 7 1 4497.22 4388.24 501.64 o 13 7 1 4588.40 5238.30 580.92 o 15 7 1 2251.04 2180.49 487.99 o -16 8 1 1268.55 1502.86 454.31 o -14 8 1 696.62 142.03 363.22 o -12 8 1 424.20 444.68 327.69 o -10 8 1 9030.86 10114.65 588.84 o -8 8 1 14.91 -45.40 277.62 o -6 8 1 2843.33 3217.92 347.64 o -4 8 1 2295.36 2298.56 385.28 o -2 8 1 1369.91 1239.86 500.43 o 0 8 1 4526.09 4276.06 441.05 o 2 8 1 6457.64 7001.56 593.53 o 4 8 1 78.62 -190.22 226.23 o 6 8 1 489.84 582.32 262.98 o 8 8 1 3776.66 3933.20 403.08 o 10 8 1 156.65 237.98 343.58 o 12 8 1 1594.98 913.71 430.35 o 14 8 1 89.47 374.71 431.14 o -15 9 1 8.77 -102.05 499.61 o -13 9 1 11.39 -172.33 501.48 o -11 9 1 49.50 335.55 444.56 o -9 9 1 325.32 -85.21 315.35 o -7 9 1 219.98 70.49 299.77 o -5 9 1 4422.71 4212.41 510.52 o -3 9 1 235.31 -147.59 320.99 o -1 9 1 308.02 721.48 453.96 o 1 9 1 2286.52 2282.74 394.21 o 3 9 1 68.02 -317.52 269.92 o 5 9 1 199.85 280.88 263.99 o 7 9 1 775.40 1033.55 319.36 o 9 9 1 568.43 580.92 352.19 o 11 9 1 2467.91 2230.30 483.23 o 13 9 1 446.13 104.84 605.38 o -12 10 1 1594.95 1377.76 566.14 o -10 10 1 413.43 109.97 542.78 o -8 10 1 13445.03 13727.91 1375.83 o -6 10 1 269.40 -46.46 329.64 o -4 10 1 6627.86 7283.02 668.49 o -2 10 1 6571.79 8078.26 690.38 o 0 10 1 2514.53 2047.20 582.20 o 2 10 1 3208.63 3431.28 651.02 o 4 10 1 3283.57 3709.42 531.42 o 6 10 1 462.66 521.07 514.61 o 8 10 1 5861.39 6838.26 753.59 o 10 10 1 1426.61 786.68 513.92 o -9 11 1 1676.36 737.69 535.49 o -7 11 1 485.72 -282.79 521.63 o -5 11 1 1981.67 2572.36 515.51 o -3 11 1 0.54 243.36 395.28 o -1 11 1 1090.73 1254.25 440.37 o 1 11 1 2681.84 2936.87 675.68 o 3 11 1 95.23 -160.83 376.75 o 5 11 1 281.75 285.24 400.87 o 7 11 1 1089.00 1078.49 448.07 o -6 12 1 2641.86 4489.33 802.33 o -4 12 1 2603.23 3206.02 1079.84 o -2 12 1 57.84 19.05 421.35 o 0 12 1 57.62 -248.02 394.85 o 2 12 1 168.20 402.34 449.93 o 4 12 1 7.80 237.01 436.05 o -22 0 2 6904.77 8101.06 1220.58 o -20 0 2 18182.09 19326.65 1103.46 o -18 0 2 11321.48 13898.81 861.74 o -16 0 2 15089.88 15226.11 1021.74 o -14 0 2 10343.98 9807.55 781.35 o -12 0 2 4208.40 4357.68 462.67 o -10 0 2 41110.09 40164.97 1829.89 o -8 0 2 28414.06 27989.23 1299.55 o -6 0 2 16449.82 16220.29 795.76 o -4 0 2 13800.00 10079.56 357.60 o -2 0 2 12018.03 18677.95 934.07 o 0 0 2 11433.72 14433.67 960.76 o 2 0 2 1082.30 1379.02 150.30 o 4 0 2 623.25 156.75 156.76 o 6 0 2 26160.45 25797.40 1010.76 o 8 0 2 1722.03 2104.88 268.12 o 10 0 2 14749.14 15769.66 986.88 o 12 0 2 4360.06 4167.99 430.62 o 14 0 2 1053.11 299.48 305.12 o 16 0 2 787.54 743.95 393.57 o 18 0 2 449.92 318.94 688.35 o -21 1 2 1126.72 785.90 296.60 o -19 1 2 4750.05 5448.08 456.38 o -17 1 2 5361.17 5606.03 433.51 o -15 1 2 1647.65 1601.09 260.94 o -13 1 2 13046.95 12699.26 583.95 o -11 1 2 4090.25 4469.23 317.14 o -9 1 2 13353.47 13539.56 671.18 o -7 1 2 37104.38 33851.95 1072.15 o -5 1 2 3467.31 3993.40 297.49 o -3 1 2 910.12 660.80 136.46 o -1 1 2 51120.43 52101.78 1090.61 o 1 1 2 4979.83 4637.96 224.26 o 3 1 2 95665.09 91832.64 2407.30 o 5 1 2 10496.75 9598.35 332.50 o 7 1 2 8982.48 9423.55 363.94 o 9 1 2 15304.84 14874.46 505.94 o 11 1 2 738.62 761.24 191.52 o 13 1 2 9.34 -39.73 191.41 o 15 1 2 223.80 412.00 231.43 o 17 1 2 132.61 189.83 367.40 o 19 1 2 370.41 264.44 560.45 o -22 2 2 66.05 124.89 393.49 o -20 2 2 3.02 -366.24 256.22 o -18 2 2 8536.78 9470.63 546.33 o -16 2 2 191.43 226.84 217.93 o -14 2 2 3468.19 3033.78 300.43 o -12 2 2 7989.99 7993.90 397.05 o -10 2 2 3276.16 3696.09 259.93 o -8 2 2 8047.65 6633.42 284.86 o -6 2 2 5693.34 5217.07 221.21 o -4 2 2 56.87 71.98 102.77 o -2 2 2 21508.54 20379.86 768.80 o 0 2 2 1706.15 1561.17 240.15 o 2 2 2 54650.79 52622.63 2320.22 o 4 2 2 7072.95 5109.69 234.53 o 6 2 2 2323.17 3065.36 222.04 o 8 2 2 900.78 338.78 171.50 o 10 2 2 10158.39 9863.79 487.61 o 12 2 2 34.16 6.64 192.85 o 14 2 2 4594.83 4793.88 381.87 o 16 2 2 838.18 1977.25 464.08 o 18 2 2 1135.15 114.46 573.36 o -21 3 2 3085.23 3902.32 597.95 o -19 3 2 2222.10 2509.58 362.95 o -17 3 2 175.72 19.84 210.36 o -15 3 2 5565.52 5792.50 357.90 o -13 3 2 1312.95 1682.40 219.42 o -11 3 2 23186.84 22265.09 681.13 o -9 3 2 25783.40 26531.46 746.57 o -7 3 2 18854.68 18179.50 592.87 o -5 3 2 21648.01 20958.79 643.32 o -3 3 2 6821.29 6289.45 268.19 o -1 3 2 15307.93 16169.47 845.65 o 1 3 2 51967.80 47952.44 2149.43 o 3 3 2 18125.27 17308.00 1581.39 o 5 3 2 30516.94 28987.02 1142.01 o 7 3 2 41637.73 39368.08 1141.86 o 9 3 2 7924.09 7905.50 422.01 o 11 3 2 13502.96 15775.38 682.11 o 13 3 2 3362.09 3844.63 793.38 o 15 3 2 3958.11 4081.96 537.24 o 17 3 2 9199.67 10089.32 810.83 o -20 4 2 234.34 265.29 478.10 o -18 4 2 2186.87 2653.64 318.02 o -16 4 2 1195.77 988.10 235.99 o -14 4 2 70.20 -89.29 183.51 o -12 4 2 37.36 60.97 136.53 o -10 4 2 1390.45 2300.01 218.76 o -8 4 2 3253.46 3067.82 255.06 o -6 4 2 202.67 -17.60 155.78 o -4 4 2 1603.06 1367.81 185.67 o -2 4 2 3283.71 3214.47 229.77 o 0 4 2 50.94 358.84 310.80 o 2 4 2 625.71 439.27 264.45 o 4 4 2 6263.52 5673.21 394.90 o 6 4 2 205.51 546.31 237.62 o 8 4 2 2639.73 3260.91 585.22 o 10 4 2 3115.80 3068.06 488.27 o 12 4 2 75.84 -332.16 334.05 o 14 4 2 2052.33 1821.72 444.78 o 16 4 2 5.82 -244.33 341.61 o 18 4 2 561.91 464.95 459.93 o -19 5 2 1909.69 1642.19 456.97 o -17 5 2 1313.00 1635.55 344.43 o -15 5 2 592.76 529.17 260.53 o -13 5 2 13134.46 14279.32 690.08 o -11 5 2 5063.75 4856.96 346.65 o -9 5 2 6441.30 6296.69 388.06 o -7 5 2 37464.54 34668.63 1169.12 o -5 5 2 1434.27 2322.52 234.96 o -3 5 2 21101.34 21518.77 692.34 o -1 5 2 24408.42 24732.82 1080.98 o 1 5 2 2603.54 3045.39 460.89 o 3 5 2 16768.18 16937.41 964.90 o 5 5 2 15370.75 14185.63 694.03 o 7 5 2 601.78 680.16 245.17 o 9 5 2 4418.91 4821.83 353.12 o 11 5 2 197.23 379.99 271.82 o 13 5 2 177.50 -229.78 341.27 o 15 5 2 325.02 -48.64 346.73 o 17 5 2 233.65 108.05 428.42 o -18 6 2 1587.84 990.27 517.32 o -16 6 2 7484.93 8175.32 726.65 o -14 6 2 3744.78 3730.14 395.32 o -12 6 2 2262.54 2630.10 433.85 o -10 6 2 15558.00 14832.58 660.70 o -8 6 2 2608.26 2657.49 284.33 o -6 6 2 14031.62 12562.92 562.79 o -4 6 2 21471.06 20398.12 765.19 o -2 6 2 22271.24 22686.00 835.90 o 0 6 2 9957.78 9023.89 556.78 o 2 6 2 11511.74 11320.70 641.19 o 4 6 2 422.84 275.72 220.04 o 6 6 2 18442.40 17841.04 865.95 o 8 6 2 1760.03 1086.75 290.95 o 10 6 2 7860.06 7062.92 545.01 o 12 6 2 2424.66 3378.22 591.60 o 14 6 2 212.49 303.99 465.22 o 16 6 2 332.10 671.22 369.25 o -17 7 2 435.66 108.32 381.20 o -15 7 2 380.93 -78.55 437.17 o -13 7 2 2126.73 1732.74 404.95 o -11 7 2 52.55 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