# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 350.26 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8409 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 13.1265 _cell_length_b 9.5571 _cell_length_c 6.7557 _cell_angle_alpha 90.000 _cell_angle_beta 99.587 _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 5082.44 5481.70 532.60 o 3 0 0 19827.83 15935.72 990.56 o 4 0 0 90874.35 76624.83 4531.94 o 5 0 0 28987.49 27499.42 1260.09 o 6 0 0 4190.59 5254.89 276.00 o 7 0 0 17451.31 21418.95 1001.79 o 8 0 0 48194.71 57337.97 2603.44 o 9 0 0 14920.73 18979.66 901.83 o 10 0 0 209.05 314.37 62.61 o 11 0 0 7597.23 11137.71 852.33 o 12 0 0 16647.68 22600.46 1649.66 o 13 0 0 11941.53 15668.80 1175.20 o 14 0 0 1290.73 1862.29 224.96 o 15 0 0 1898.73 2578.26 283.22 o 1 1 0 16990.58 18006.84 570.17 o 2 1 0 53481.82 50281.04 2355.58 o 3 1 0 24462.13 25812.88 1111.79 o 4 1 0 1646.16 1545.68 82.21 o 5 1 0 9614.19 7932.29 388.47 o 6 1 0 28824.63 19820.21 1101.07 o 7 1 0 19362.94 17487.77 691.27 o 8 1 0 373.08 428.84 105.59 o 9 1 0 6483.49 6751.85 295.61 o 10 1 0 19394.96 23838.43 941.16 o 11 1 0 9727.21 12646.81 524.16 o 12 1 0 315.44 332.61 55.82 o 13 1 0 2559.54 3258.82 173.82 o 14 1 0 5034.21 7392.66 646.05 o 15 1 0 3959.27 5880.38 359.40 o 0 2 0 326.72 460.87 30.70 o 1 2 0 1388.06 1591.98 54.27 o 2 2 0 778.13 911.17 43.13 o 3 2 0 1193.83 1214.62 49.81 o 4 2 0 248.44 297.48 23.12 o 5 2 0 961.20 1060.87 55.53 o 6 2 0 15.67 21.92 19.37 o 7 2 0 8.52 1.50 22.51 o 8 2 0 522.78 490.26 53.86 o 9 2 0 33.81 55.94 30.94 o 10 2 0 65.75 64.21 36.98 o 11 2 0 141.24 140.20 78.69 o 12 2 0 270.63 353.09 59.39 o 13 2 0 197.50 186.67 53.81 o 14 2 0 37.89 3.06 45.60 o 15 2 0 32.26 30.14 50.84 o 1 3 0 13440.12 14032.30 447.23 o 2 3 0 51409.64 51144.09 1619.76 o 3 3 0 26518.81 27683.38 878.64 o 4 3 0 3173.47 3378.22 127.50 o 5 3 0 15010.36 15214.39 537.95 o 6 3 0 24092.60 24435.52 1089.68 o 7 3 0 6750.10 6467.02 250.59 o 8 3 0 438.86 461.84 50.91 o 9 3 0 5231.92 4213.70 221.51 o 10 3 0 11405.82 8395.08 360.48 o 11 3 0 5610.76 4606.17 220.23 o 12 3 0 153.96 152.46 47.81 o 13 3 0 1967.20 2057.20 152.22 o 14 3 0 4106.24 4901.81 436.06 o 0 4 0 54675.73 53572.63 2415.16 o 1 4 0 23421.62 23092.61 737.77 o 2 4 0 843.65 974.23 40.96 o 3 4 0 31236.04 31758.64 1198.59 o 4 4 0 61215.65 57397.35 1821.90 o 5 4 0 24200.04 21950.26 666.30 o 6 4 0 585.73 554.88 42.23 o 7 4 0 18602.98 18609.15 728.30 o 8 4 0 26693.68 25369.33 988.61 o 9 4 0 16838.71 14678.97 631.48 o 10 4 0 1095.33 1075.59 84.05 o 11 4 0 10146.08 6834.78 306.34 o 12 4 0 14211.32 11489.28 483.43 o 13 4 0 6085.48 6182.23 352.01 o 14 4 0 72.02 123.82 51.28 o 1 5 0 25451.22 26264.55 839.02 o 2 5 0 22839.59 22616.06 723.87 o 3 5 0 7973.32 7682.87 253.12 o 4 5 0 52.12 112.12 20.56 o 5 5 0 15885.36 15602.68 505.93 o 6 5 0 21864.25 21363.33 687.71 o 7 5 0 9886.61 9438.80 354.72 o 8 5 0 148.23 169.74 34.48 o 9 5 0 5545.96 5446.33 285.48 o 10 5 0 8389.30 7859.27 340.65 o 11 5 0 6049.57 4675.18 224.74 o 12 5 0 126.13 13.03 63.90 o 13 5 0 2890.86 2539.98 182.79 o 0 6 0 866.68 730.05 50.51 o 1 6 0 11.23 36.04 12.99 o 2 6 0 0.06 -9.34 11.54 o 3 6 0 19.31 15.20 12.96 o 4 6 0 109.76 139.32 18.54 o 5 6 0 254.78 257.67 32.63 o 6 6 0 191.46 173.42 22.77 o 7 6 0 605.88 541.35 46.22 o 8 6 0 541.61 557.99 42.88 o 9 6 0 68.92 53.56 37.81 o 10 6 0 5.30 19.73 33.32 o 11 6 0 457.77 419.22 80.70 o 12 6 0 187.89 168.63 65.98 o 13 6 0 35.41 -44.79 73.92 o 1 7 0 6268.93 6435.59 217.70 o 2 7 0 15839.49 15394.70 499.14 o 3 7 0 2249.43 2336.04 89.55 o 4 7 0 253.99 306.13 29.63 o 5 7 0 4123.32 4032.37 173.43 o 6 7 0 16035.52 15627.80 609.79 o 7 7 0 4243.82 4276.94 188.76 o 8 7 0 66.47 89.74 31.59 o 9 7 0 2323.38 2142.19 146.57 o 10 7 0 4625.64 4502.92 262.56 o 11 7 0 1968.14 1821.58 148.72 o 12 7 0 48.27 51.75 60.33 o 0 8 0 27816.61 27499.45 1254.23 o 1 8 0 11437.02 12294.26 404.78 o 2 8 0 356.40 430.67 40.78 o 3 8 0 8273.27 8747.99 292.60 o 4 8 0 32182.97 30869.15 1181.44 o 5 8 0 15105.16 14873.86 583.43 o 6 8 0 71.27 66.08 35.72 o 7 8 0 7744.61 7864.63 390.51 o 8 8 0 13538.34 13497.60 649.10 o 9 8 0 9838.11 9497.76 481.73 o 10 8 0 200.80 177.24 62.47 o 1 9 0 5588.38 5912.83 206.33 o 2 9 0 20629.10 20787.06 806.05 o 3 9 0 6150.69 6320.31 263.28 o 4 9 0 82.23 106.27 38.22 o 5 9 0 5154.82 5064.26 264.19 o 6 9 0 11687.43 11626.64 561.33 o 7 9 0 3170.48 3569.59 252.94 o 8 9 0 37.84 101.87 48.79 o 9 9 0 2710.33 3142.06 197.79 o 0 10 0 133.07 242.42 45.26 o 1 10 0 213.74 256.70 42.49 o 2 10 0 51.01 59.37 37.31 o 3 10 0 133.37 158.69 44.22 o 4 10 0 364.11 335.26 52.90 o 5 10 0 284.36 402.87 60.50 o 6 10 0 31.11 30.25 41.76 o 7 10 0 242.84 205.99 56.36 o 2 11 0 6306.27 6503.41 331.13 o 3 11 0 2338.98 2407.84 149.77 o -15 1 1 441.95 533.45 70.87 o -14 1 1 8337.18 10450.50 535.59 o -13 1 1 6401.11 7643.64 427.86 o -12 1 1 1848.66 2429.23 218.93 o -11 1 1 76.77 118.41 33.98 o -10 1 1 10211.33 9255.84 526.53 o -9 1 1 16454.02 11664.35 504.16 o -8 1 1 2177.96 2322.43 179.23 o -7 1 1 5664.10 6023.26 214.33 o -6 1 1 21769.21 20012.47 617.13 o -5 1 1 20294.15 19487.75 738.95 o -4 1 1 5688.78 6148.74 234.67 o -3 1 1 3543.04 3583.45 137.51 o -2 1 1 16173.90 17397.70 705.20 o -1 1 1 20396.25 21569.33 867.16 o 0 1 1 6648.29 6086.17 763.85 o 1 1 1 1569.21 783.67 77.73 o 2 1 1 21991.41 12550.68 591.18 o 3 1 1 17461.60 14349.22 865.32 o 4 1 1 1072.77 1038.41 103.19 o 5 1 1 4159.71 4662.22 208.99 o 6 1 1 26363.48 30150.17 1156.70 o 7 1 1 28320.53 33399.36 2476.11 o 8 1 1 5283.69 6748.46 356.31 o 9 1 1 3515.66 4733.36 391.53 o 10 1 1 11753.88 15882.11 687.73 o 11 1 1 7148.58 9652.14 538.91 o 12 1 1 3481.07 5406.33 334.45 o 13 1 1 626.27 973.24 207.73 o 14 1 1 5279.69 7487.13 472.70 o -15 2 1 9567.42 11023.92 769.17 o -14 2 1 2686.63 3016.21 195.34 o -13 2 1 2800.79 2986.00 317.37 o -12 2 1 18453.85 16307.62 1499.71 o -11 2 1 13086.78 9798.32 492.47 o -10 2 1 5296.46 4108.13 326.09 o -9 2 1 3518.47 3338.41 192.87 o -8 2 1 24381.62 23810.64 1037.10 o -7 2 1 29662.62 28835.39 1017.98 o -6 2 1 16532.79 17020.56 694.69 o -5 2 1 7332.49 7334.56 371.59 o -4 2 1 53072.51 48672.95 1579.22 o -3 2 1 65139.08 60081.08 1898.49 o -2 2 1 7816.53 8229.18 293.48 o -1 2 1 10298.66 11120.55 402.23 o 0 2 1 34703.70 34941.84 1038.45 o 1 2 1 86239.10 76630.86 2266.63 o 2 2 1 8730.22 9210.47 463.91 o 3 2 1 17759.62 17721.37 690.12 o 4 2 1 63755.41 45813.38 2085.98 o 5 2 1 41555.84 37645.77 1723.20 o 6 2 1 3238.30 3541.22 283.65 o 7 2 1 2769.38 3312.67 164.24 o 8 2 1 29233.52 33599.30 1301.44 o 9 2 1 28325.96 32231.39 1889.10 o 10 2 1 8717.50 9964.13 989.28 o 11 2 1 509.71 681.00 78.15 o 12 2 1 18068.45 24043.76 1343.24 o 13 2 1 13093.49 18502.45 2442.52 o 14 2 1 2766.74 4207.41 804.10 o -15 3 1 588.36 642.59 95.76 o -14 3 1 8243.33 8578.31 1483.75 o -13 3 1 6453.08 6008.45 448.99 o -12 3 1 345.24 350.08 133.35 o -11 3 1 2324.25 2020.93 191.33 o -10 3 1 14945.37 13609.37 789.97 o -9 3 1 13227.04 11908.63 480.79 o -8 3 1 5678.48 5668.05 251.73 o -7 3 1 2365.41 2206.10 110.65 o -6 3 1 29592.27 28521.46 998.00 o -5 3 1 14345.93 13892.53 488.96 o -4 3 1 3185.97 3077.26 104.24 o -3 3 1 6040.99 6383.70 240.37 o -2 3 1 34940.43 34922.06 1033.51 o -1 3 1 22330.28 22379.02 669.83 o 0 3 1 9097.21 9890.14 300.57 o 1 3 1 2987.43 3137.74 178.03 o 2 3 1 53916.18 51824.21 1642.48 o 3 3 1 32165.64 31672.43 1014.16 o 4 3 1 9225.08 9652.13 386.25 o 5 3 1 398.87 395.95 38.26 o 6 3 1 23020.12 20321.91 801.21 o 7 3 1 14631.51 11759.18 575.86 o 8 3 1 5178.34 5222.83 553.84 o 9 3 1 364.97 411.56 57.92 o 10 3 1 12271.47 13281.86 550.72 o 11 3 1 11867.73 12835.64 1117.83 o 12 3 1 3760.35 4226.93 487.19 o 13 3 1 1022.59 1005.19 98.69 o 14 3 1 4852.26 6433.08 747.53 o -14 4 1 51.60 -35.75 51.55 o -13 4 1 432.10 219.33 67.07 o -12 4 1 25.94 -2.32 47.02 o -11 4 1 3.14 -32.12 31.86 o -10 4 1 178.81 159.11 38.61 o -9 4 1 112.62 98.78 31.21 o -8 4 1 200.66 193.59 93.61 o -7 4 1 1117.64 1025.50 54.15 o -6 4 1 452.18 510.13 42.32 o -5 4 1 1402.62 1543.93 59.33 o -4 4 1 146.57 139.59 19.89 o -3 4 1 321.28 278.49 47.68 o -2 4 1 273.97 379.39 50.32 o -1 4 1 373.96 353.55 20.08 o 0 4 1 56.98 80.67 14.46 o 1 4 1 6674.92 7212.43 236.34 o 2 4 1 1325.57 1318.82 53.19 o 3 4 1 16.86 23.07 13.12 o 4 4 1 232.29 215.02 21.18 o 5 4 1 876.22 838.03 52.50 o 6 4 1 5.72 26.29 22.77 o 7 4 1 290.59 331.96 55.87 o 8 4 1 43.31 15.33 29.07 o 9 4 1 121.90 119.73 39.26 o 10 4 1 12.83 -31.27 35.31 o 11 4 1 2.31 -26.07 60.22 o 12 4 1 70.12 -15.65 41.29 o 13 4 1 57.08 40.51 51.88 o -14 5 1 2737.62 2044.16 173.40 o -13 5 1 3433.73 2407.62 181.02 o -12 5 1 2066.60 1592.48 134.33 o -11 5 1 1709.56 1396.43 117.05 o -10 5 1 8186.94 7685.75 438.56 o -9 5 1 6389.01 6036.71 397.76 o -8 5 1 3545.93 3590.35 159.63 o -7 5 1 1835.63 1782.43 89.25 o -6 5 1 7812.29 7726.53 307.62 o -5 5 1 9852.00 10274.80 333.75 o -4 5 1 5448.15 5453.12 181.94 o -3 5 1 4249.99 4524.82 151.74 o -2 5 1 18651.47 19279.98 617.50 o -1 5 1 15994.19 17054.80 548.63 o 0 5 1 1218.29 1203.29 48.49 o 1 5 1 4134.08 4186.55 142.52 o 2 5 1 18202.37 18081.66 582.53 o 3 5 1 18637.66 18802.79 605.75 o 4 5 1 2962.97 2956.40 108.64 o 5 5 1 601.24 670.36 39.69 o 6 5 1 16467.56 16068.12 531.72 o 7 5 1 13114.54 12132.72 410.92 o 8 5 1 723.66 736.03 60.23 o 9 5 1 446.57 418.89 70.07 o 10 5 1 7300.06 6676.96 472.02 o 11 5 1 6411.21 5271.93 353.26 o 12 5 1 1237.99 1170.45 100.86 o 13 5 1 51.28 94.81 53.68 o -13 6 1 1817.62 1636.02 144.35 o -12 6 1 12057.35 11021.75 560.52 o -11 6 1 12686.45 11165.58 559.32 o -10 6 1 5416.85 5099.35 277.88 o -9 6 1 4122.43 3910.99 217.77 o -8 6 1 30698.83 29095.20 1337.81 o -7 6 1 15385.47 14470.46 677.38 o -6 6 1 3229.53 2976.83 131.58 o -5 6 1 2799.11 2579.64 113.39 o -4 6 1 25189.94 23791.38 1182.92 o -3 6 1 26176.06 26353.23 843.88 o -2 6 1 5979.35 6326.66 211.67 o -1 6 1 7779.82 8210.75 272.07 o 0 6 1 42929.04 43391.32 1385.63 o 1 6 1 33716.27 34057.47 1090.74 o 2 6 1 5711.30 5663.69 192.38 o 3 6 1 1622.95 1663.88 68.17 o 4 6 1 25298.43 24246.35 783.42 o 5 6 1 29911.64 28162.04 907.50 o 6 6 1 13501.16 12901.54 429.73 o 7 6 1 1161.35 1160.57 62.11 o 8 6 1 28975.38 26013.68 980.63 o 9 6 1 14970.41 12763.72 576.07 o 10 6 1 2355.64 2205.34 261.47 o 11 6 1 572.94 385.23 62.27 o 12 6 1 9206.46 7463.73 337.70 o -12 7 1 690.74 669.91 96.25 o -11 7 1 1109.31 1170.28 140.58 o -10 7 1 8894.26 8541.37 435.18 o -9 7 1 7531.51 7938.79 400.58 o -8 7 1 1178.80 1187.61 115.80 o -7 7 1 1457.02 1514.77 101.95 o -6 7 1 7960.13 8149.99 450.40 o -5 7 1 17952.78 16962.85 785.33 o -4 7 1 8022.09 7855.49 375.71 o -3 7 1 3748.65 3829.35 162.11 o -2 7 1 18627.79 18656.31 603.75 o -1 7 1 21140.79 21028.61 678.37 o 0 7 1 3549.10 3748.72 133.58 o 1 7 1 2169.19 2112.31 82.51 o 2 7 1 16823.97 16430.32 534.87 o 3 7 1 18885.82 18907.38 614.82 o 4 7 1 1496.29 1604.59 69.98 o 5 7 1 1336.98 1421.05 66.58 o 6 7 1 9672.22 9639.47 327.80 o 7 7 1 11319.47 10922.14 370.44 o 8 7 1 2448.85 2355.80 146.86 o 9 7 1 560.91 652.53 80.40 o 10 7 1 5362.18 4584.45 288.01 o 11 7 1 5543.56 4755.03 524.35 o -11 8 1 467.38 581.45 91.74 o -10 8 1 3.73 55.30 46.73 o -9 8 1 299.63 258.37 57.38 o -8 8 1 439.49 415.59 64.13 o -7 8 1 445.09 463.28 58.29 o -6 8 1 2.04 -1.64 30.41 o -5 8 1 364.76 381.39 73.92 o -4 8 1 252.55 211.08 47.51 o -3 8 1 1172.12 1266.55 86.23 o -2 8 1 312.19 311.53 42.21 o -1 8 1 2.53 9.79 17.53 o 0 8 1 30.47 74.23 20.17 o 1 8 1 294.55 296.44 27.81 o 2 8 1 33.61 12.81 18.04 o 3 8 1 78.89 83.58 22.06 o 4 8 1 15.00 55.13 25.18 o 5 8 1 903.26 1016.64 55.03 o 6 8 1 208.42 207.43 37.13 o 7 8 1 76.02 30.80 30.90 o 8 8 1 280.51 268.80 46.46 o 9 8 1 375.58 381.77 55.70 o 10 8 1 87.84 35.68 55.21 o -9 9 1 3069.48 3003.76 186.58 o -8 9 1 746.64 704.45 78.60 o -7 9 1 432.87 452.11 61.38 o -6 9 1 3238.62 3279.52 185.53 o -5 9 1 5346.85 4977.40 258.71 o -4 9 1 1029.28 937.57 77.10 o -3 9 1 1704.69 1694.28 109.48 o -2 9 1 4318.21 4317.53 224.71 o -1 9 1 4613.90 5043.51 254.88 o 0 9 1 989.46 1151.65 83.52 o 1 9 1 607.79 646.59 42.08 o 2 9 1 5917.77 5867.17 206.99 o 3 9 1 7686.79 7602.14 261.68 o 4 9 1 629.34 717.60 47.47 o 5 9 1 920.54 804.87 62.66 o 6 9 1 3787.28 3810.68 188.29 o 7 9 1 4244.82 3893.74 185.30 o 8 9 1 1250.62 1325.57 117.39 o -7 10 1 10169.25 10356.18 511.04 o -6 10 1 1722.68 1816.33 126.97 o -5 10 1 1677.04 1779.08 120.92 o -4 10 1 11410.42 12451.60 592.93 o -3 10 1 13440.34 14489.22 686.40 o -2 10 1 3080.92 3237.11 181.49 o -1 10 1 1339.86 1476.16 103.37 o 0 10 1 10868.90 12177.72 578.01 o 1 10 1 13144.23 13774.29 649.05 o 2 10 1 2307.46 2405.24 142.25 o 3 10 1 1571.36 1595.73 112.79 o 4 10 1 10498.12 10802.54 441.69 o 5 10 1 11484.44 11425.09 465.52 o 6 10 1 2879.51 2754.11 176.19 o -3 11 1 1504.33 1792.40 124.74 o -2 11 1 6050.25 6672.73 338.15 o -1 11 1 9141.88 10059.33 487.85 o 0 11 1 1798.16 2128.98 135.49 o 1 11 1 707.70 775.93 116.29 o 2 11 1 5562.75 5832.25 463.34 o -15 0 2 8796.54 11373.55 883.88 o -14 0 2 5072.72 6616.73 436.34 o -13 0 2 361.03 281.56 149.05 o -12 0 2 12642.73 12272.24 727.09 o -11 0 2 21405.55 14635.08 858.54 o -10 0 2 12607.20 10866.18 699.87 o -9 0 2 380.48 400.24 67.70 o -8 0 2 25086.65 23733.47 982.40 o -7 0 2 47596.82 44643.27 1797.80 o -6 0 2 43103.52 43490.35 1735.20 o -5 0 2 6545.61 7565.42 312.95 o -4 0 2 28412.30 28869.31 1157.40 o -3 0 2 47147.48 48237.71 1929.08 o -2 0 2 122680.31 117591.66 5247.21 o -1 0 2 68.99 55.61 19.70 o 0 0 2 120298.03 120880.34 8373.04 o 1 0 2 27120.21 27103.63 1894.68 o 2 0 2 54626.19 49153.00 3419.47 o 3 0 2 5371.72 6706.22 505.76 o 5 0 2 45460.29 49124.23 3465.17 o 6 0 2 38791.31 38577.02 2749.19 o 7 0 2 637.00 684.43 130.67 o 8 0 2 8330.37 8187.73 666.29 o 9 0 2 14468.97 17176.30 1297.29 o 10 0 2 12208.74 15866.68 1209.53 o 11 0 2 1749.19 1959.84 249.62 o 12 0 2 3600.72 5208.87 479.90 o 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