# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 429.10 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7330 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2799 _cell_length_b 11.1595 _cell_length_c 11.6821 _cell_angle_alpha 88.446 _cell_angle_beta 85.329 _cell_angle_gamma 77.116 _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 0 104.80 282.82 17.50 o 2 0 0 34445.99 33161.15 806.08 o 3 0 0 73.59 155.81 41.45 o 4 0 0 630.58 644.69 55.63 o 5 0 0 285.11 393.67 61.41 o 6 0 0 30155.17 30813.06 710.96 o 7 0 0 212.90 250.47 77.07 o 8 0 0 184.08 52.44 81.91 o 9 0 0 11436.63 11594.36 340.85 o 10 0 0 18311.84 19847.33 700.66 o 11 0 0 34.61 43.89 128.52 o 12 0 0 16247.08 16445.47 544.73 o 13 0 0 2246.48 2600.44 231.87 o -13 1 0 6922.07 7149.69 329.94 o -12 1 0 3086.83 3030.51 233.86 o -11 1 0 601.95 631.86 139.70 o -10 1 0 517.54 770.68 122.48 o -9 1 0 19029.63 20704.21 527.20 o -8 1 0 14857.75 15612.43 436.76 o -7 1 0 11056.59 12022.25 347.28 o -6 1 0 3147.41 3447.47 141.70 o -5 1 0 494.03 513.46 86.33 o -4 1 0 7838.67 7510.76 337.26 o -3 1 0 32300.55 29904.86 693.00 o -2 1 0 18691.82 17779.88 568.51 o -1 1 0 47092.89 44483.46 948.28 o 0 1 0 234.38 478.89 32.12 o 1 1 0 13282.76 13805.11 272.33 o 2 1 0 8688.13 9015.01 186.96 o 3 1 0 49822.96 47355.97 1021.93 o 4 1 0 2609.05 2626.49 99.01 o 5 1 0 83302.14 81299.94 1747.44 o 6 1 0 2541.48 2484.39 121.67 o 7 1 0 641.27 864.89 92.96 o 8 1 0 931.92 875.64 102.44 o 9 1 0 12578.08 13293.70 376.80 o 10 1 0 46.45 38.25 116.48 o 11 1 0 840.36 882.36 155.44 o 12 1 0 11.65 90.98 129.09 o 13 1 0 598.28 447.95 161.84 o -13 2 0 1316.37 1515.87 311.22 o -12 2 0 9098.47 9119.42 362.76 o -11 2 0 202.01 179.49 266.52 o -10 2 0 8590.87 9746.94 317.52 o -9 2 0 698.80 916.86 166.49 o -8 2 0 3120.17 3034.81 150.75 o -7 2 0 7776.02 7567.41 241.99 o -6 2 0 30665.77 29997.83 691.80 o -5 2 0 725.80 755.10 78.59 o -4 2 0 41621.95 40396.14 892.73 o -3 2 0 8566.52 8214.26 211.18 o -2 2 0 3845.82 3905.16 113.13 o -1 2 0 6784.91 6905.55 161.54 o 0 2 0 91423.62 90202.91 1534.06 o 1 2 0 6.24 195.32 18.92 o 2 2 0 41691.55 40379.50 865.38 o 3 2 0 41066.01 41169.10 891.88 o 4 2 0 9315.27 9139.95 228.63 o 5 2 0 145.32 160.28 50.76 o 6 2 0 60482.66 55834.54 1226.33 o 7 2 0 1529.98 1427.24 101.42 o 8 2 0 12022.38 11298.15 318.46 o 9 2 0 1168.59 1294.71 159.56 o 10 2 0 3.96 22.61 115.86 o 11 2 0 2420.05 2492.27 245.23 o 12 2 0 11249.42 10642.13 397.68 o 13 2 0 627.26 533.27 155.15 o -12 3 0 659.86 656.12 158.61 o -11 3 0 2947.04 3174.76 210.02 o -10 3 0 8.98 -2.61 191.75 o -9 3 0 4847.59 4690.01 197.41 o -8 3 0 317.53 325.38 96.75 o -7 3 0 22510.41 22509.93 549.55 o -6 3 0 5075.37 4634.25 203.30 o -5 3 0 412.33 493.68 89.14 o -4 3 0 4377.21 4665.04 204.12 o -3 3 0 25138.36 23913.36 536.92 o -2 3 0 8343.90 8170.94 224.05 o -1 3 0 33472.56 34338.99 739.86 o 0 3 0 9767.25 10506.65 233.81 o 1 3 0 255.12 379.09 27.44 o 2 3 0 375.63 391.23 41.28 o 3 3 0 67608.97 67633.27 1447.68 o 4 3 0 3174.72 2861.68 200.51 o 5 3 0 90076.59 87420.93 1882.65 o 6 3 0 3835.38 4022.61 144.00 o 7 3 0 2115.34 2333.81 228.45 o 8 3 0 10800.66 11106.82 311.66 o 9 3 0 140.70 75.59 135.08 o 10 3 0 658.35 799.25 135.49 o 11 3 0 10760.44 10326.54 396.15 o 12 3 0 931.19 696.21 150.14 o 13 3 0 388.03 355.83 178.96 o -12 4 0 2278.46 2192.15 270.67 o -11 4 0 133.09 192.71 139.05 o -10 4 0 24778.62 26045.96 648.93 o -9 4 0 53.59 148.02 123.86 o -8 4 0 10747.26 11118.01 326.43 o -7 4 0 82.25 54.15 86.00 o -6 4 0 8936.75 8258.72 336.27 o -5 4 0 182.79 305.54 71.34 o -4 4 0 12782.61 12936.80 366.77 o -3 4 0 16317.63 15864.47 371.61 o -2 4 0 35118.98 35274.35 768.25 o -1 4 0 4897.75 5274.23 133.28 o 0 4 0 41187.39 43663.93 932.00 o 1 4 0 9883.56 10422.07 236.72 o 2 4 0 65042.63 64809.74 1381.55 o 3 4 0 1404.17 1363.91 90.26 o 4 4 0 22855.00 23850.47 535.94 o 5 4 0 2511.05 2343.00 98.28 o 6 4 0 25045.04 24497.66 587.77 o 7 4 0 20472.34 19848.98 628.22 o 8 4 0 28236.12 28068.55 816.75 o 9 4 0 3968.03 3718.23 222.00 o 10 4 0 16235.15 15578.22 490.39 o 11 4 0 67.74 48.95 122.64 o 12 4 0 4605.23 5119.20 366.99 o 13 4 0 2487.39 2519.53 216.44 o -11 5 0 14609.73 14390.66 710.42 o -10 5 0 1317.68 1383.16 133.35 o -9 5 0 4326.93 4413.68 308.07 o -8 5 0 238.85 223.92 91.33 o -7 5 0 13712.55 13589.36 469.50 o -6 5 0 3504.60 3730.83 249.08 o -5 5 0 9829.04 9876.47 353.28 o -4 5 0 2224.24 2237.98 141.31 o -3 5 0 373.89 384.20 53.98 o -2 5 0 12911.81 12575.01 296.43 o -1 5 0 92862.15 91534.66 1942.77 o 0 5 0 222.68 365.86 39.49 o 1 5 0 11150.93 12171.50 316.95 o 2 5 0 1980.94 1894.45 83.96 o 3 5 0 36.51 146.20 38.38 o 4 5 0 508.56 523.10 51.48 o 5 5 0 48173.29 47652.11 1045.54 o 6 5 0 14098.15 14262.46 375.46 o 7 5 0 9823.06 9768.64 267.11 o 8 5 0 25907.63 25239.29 685.98 o 9 5 0 6029.02 5806.94 250.20 o 10 5 0 345.58 379.50 124.27 o 11 5 0 20294.28 19586.08 669.38 o 12 5 0 1754.74 1957.50 187.68 o 13 5 0 1803.24 1679.77 299.17 o -11 6 0 552.43 526.12 146.83 o -10 6 0 10635.96 10414.87 391.87 o -9 6 0 1617.27 1668.53 136.29 o -8 6 0 16928.32 17113.68 452.09 o -7 6 0 93.55 156.47 84.33 o -6 6 0 5219.22 5538.11 196.81 o -5 6 0 136.04 187.37 71.38 o -4 6 0 12343.16 12406.22 325.24 o -3 6 0 2916.61 3080.44 113.96 o -2 6 0 35285.29 34636.27 761.69 o -1 6 0 1124.08 1292.02 82.19 o 0 6 0 14714.79 15749.58 356.92 o 1 6 0 13647.66 14397.60 328.84 o 2 6 0 14106.12 14173.98 327.31 o 3 6 0 9819.95 10344.39 255.22 o 4 6 0 74209.19 71343.30 1538.65 o 5 6 0 116.20 150.49 54.92 o 6 6 0 78.42 62.19 67.51 o 7 6 0 437.74 538.00 72.90 o 8 6 0 14994.77 14626.83 441.25 o 9 6 0 3570.00 3747.92 198.85 o 10 6 0 10754.10 10721.21 390.24 o 11 6 0 3628.29 3769.80 224.86 o 12 6 0 260.63 425.89 179.97 o 13 6 0 13684.28 13766.99 563.01 o -10 7 0 725.32 627.97 203.33 o -9 7 0 1229.51 1111.08 229.82 o -8 7 0 3346.21 3375.36 207.95 o -7 7 0 18410.41 18462.79 567.22 o -6 7 0 1415.40 1658.41 113.81 o -5 7 0 52462.71 52527.62 1164.42 o -4 7 0 180.69 245.98 64.56 o -3 7 0 5438.03 5507.50 167.05 o -2 7 0 4426.70 4698.43 142.26 o -1 7 0 3866.31 3944.64 118.46 o 0 7 0 82.75 120.37 33.16 o 1 7 0 8991.20 9335.92 228.50 o 2 7 0 7043.03 7187.81 187.15 o 3 7 0 767.80 695.15 57.73 o 4 7 0 8041.57 8462.04 226.47 o 5 7 0 52592.29 52894.53 1160.96 o 6 7 0 380.14 360.32 68.96 o 7 7 0 11282.16 11542.14 310.70 o 8 7 0 775.35 922.74 117.24 o 9 7 0 2462.61 2523.71 170.51 o 10 7 0 4598.83 4360.46 227.44 o 11 7 0 4282.56 4069.51 228.74 o 12 7 0 165.64 320.76 149.78 o 13 7 0 7483.30 7035.33 391.11 o -9 8 0 484.89 658.77 213.63 o -8 8 0 13575.24 13599.36 659.40 o -7 8 0 954.73 1014.65 202.17 o -6 8 0 3146.68 3429.68 273.79 o -5 8 0 12.66 50.74 85.02 o -4 8 0 12640.07 12529.34 474.33 o -3 8 0 2614.96 2627.73 211.53 o -2 8 0 24605.93 24857.83 564.11 o -1 8 0 1542.53 1568.89 128.56 o 0 8 0 27871.12 28776.96 1007.79 o 1 8 0 4090.12 4176.87 125.96 o 2 8 0 1382.84 1437.85 69.31 o 3 8 0 386.77 395.86 53.68 o 4 8 0 21852.15 21957.22 510.47 o 5 8 0 747.84 801.57 85.69 o 6 8 0 204.57 328.91 73.03 o 7 8 0 4067.62 4092.44 161.06 o 8 8 0 3277.84 3027.88 172.05 o 9 8 0 258.63 155.97 112.98 o 10 8 0 29729.22 28962.30 1009.62 o 11 8 0 1993.56 1883.97 180.20 o 12 8 0 1367.17 1522.12 232.14 o 13 8 0 4869.38 4406.28 269.90 o -9 9 0 1257.25 1361.86 249.94 o -8 9 0 130.47 235.14 195.07 o -7 9 0 3172.51 2946.91 268.02 o -6 9 0 1517.82 1423.52 218.49 o -5 9 0 15359.13 15715.70 831.74 o -4 9 0 158.12 259.16 141.79 o -3 9 0 10710.43 10056.68 840.48 o -2 9 0 24999.99 23745.53 1231.17 o -1 9 0 2887.52 2914.78 135.05 o 0 9 0 25.31 -16.53 92.45 o 1 9 0 17104.38 17477.54 408.41 o 2 9 0 1943.47 2035.13 89.57 o 3 9 0 5433.71 5814.57 173.77 o 4 9 0 10924.80 11044.15 286.14 o 5 9 0 6509.87 6276.88 198.14 o 6 9 0 3602.44 3780.45 151.03 o 7 9 0 5665.25 5926.33 204.91 o 8 9 0 542.29 460.24 104.69 o 9 9 0 13537.50 13145.54 426.75 o 10 9 0 1429.23 1264.68 153.08 o 11 9 0 12506.19 11762.84 418.95 o 12 9 0 385.04 444.29 155.69 o -8 10 0 1931.15 1631.29 260.77 o -7 10 0 92.43 204.56 187.49 o -6 10 0 6629.79 6838.20 588.04 o -5 10 0 157.38 220.72 172.92 o -4 10 0 18.87 331.89 154.71 o -3 10 0 445.74 510.21 157.22 o -2 10 0 36355.10 35403.21 1244.73 o -1 10 0 4805.24 4560.75 271.87 o 0 10 0 27133.19 26413.15 950.18 o 1 10 0 32.01 140.34 119.07 o 2 10 0 3812.34 3862.78 173.64 o 3 10 0 11296.82 11393.25 293.74 o 4 10 0 9067.03 8928.51 247.98 o 5 10 0 296.81 262.78 71.08 o 6 10 0 4564.29 4630.83 178.85 o 7 10 0 3916.75 4028.80 224.86 o 8 10 0 1358.03 1580.66 215.12 o 9 10 0 101.23 -8.80 106.23 o 10 10 0 19963.92 19893.47 599.92 o 11 10 0 894.62 889.19 155.88 o 12 10 0 6039.63 5595.49 290.68 o -7 11 0 344.06 162.74 202.44 o -6 11 0 114.93 165.50 191.95 o -5 11 0 5942.86 5887.46 376.20 o -4 11 0 573.98 510.18 176.13 o -3 11 0 13057.19 11602.66 1244.53 o -2 11 0 6378.93 6074.16 461.10 o -1 11 0 215.76 238.42 140.63 o 0 11 0 6929.43 7520.78 380.91 o 1 11 0 2596.22 2845.55 350.94 o 2 11 0 4919.98 4783.71 530.91 o 3 11 0 37924.20 37438.72 1301.70 o 4 11 0 4104.00 3921.75 415.96 o 5 11 0 1178.91 1350.38 99.08 o 6 11 0 986.44 1089.66 100.42 o 7 11 0 869.61 847.17 113.63 o 8 11 0 96.20 14.32 99.49 o 9 11 0 1719.13 1936.93 164.39 o 10 11 0 1363.87 1133.83 160.01 o 11 11 0 2443.24 2242.25 199.03 o -5 12 0 148.63 214.90 189.27 o -4 12 0 612.44 604.17 209.22 o -3 12 0 375.08 264.60 175.02 o -2 12 0 783.01 1032.41 196.13 o -1 12 0 10.25 -86.42 136.09 o 0 12 0 9826.68 9703.54 466.37 o 1 12 0 8663.89 9036.48 437.67 o 2 12 0 3894.82 4299.79 289.47 o 3 12 0 14466.36 15331.17 631.87 o 4 12 0 5075.14 4805.51 544.53 o 5 12 0 2451.18 2358.10 219.85 o 6 12 0 6048.69 6217.19 349.38 o 7 12 0 551.71 724.15 221.51 o 8 12 0 1944.29 1963.59 172.25 o 9 12 0 1471.19 1243.63 153.29 o 10 12 0 1252.44 1129.41 161.66 o -4 13 0 4108.22 4166.96 334.78 o -3 13 0 6478.78 6338.23 399.15 o -2 13 0 152.91 98.46 174.64 o -1 13 0 9239.39 8553.83 594.30 o 0 13 0 756.63 831.61 190.22 o 1 13 0 1809.73 1969.70 228.00 o 2 13 0 1087.00 888.90 186.24 o 3 13 0 10837.29 10375.57 639.70 o 4 13 0 2642.02 2986.46 256.75 o 5 13 0 327.74 447.50 258.17 o 6 13 0 6779.94 6672.49 387.67 o 7 13 0 29.71 -39.92 210.72 o 8 13 0 9403.68 9129.97 649.29 o 9 13 0 11312.71 11826.32 761.84 o -2 14 0 15.75 -18.29 192.51 o -1 14 0 85.40 131.20 193.66 o 0 14 0 12386.30 13121.63 609.75 o 1 14 0 60.90 87.44 166.45 o 2 14 0 4903.00 4955.74 337.43 o 3 14 0 3889.50 4000.25 490.05 o 4 14 0 452.29 586.95 295.44 o 5 14 0 1994.00 1642.31 234.23 o 6 14 0 1534.21 1886.02 310.08 o 7 14 0 13.77 -137.05 204.55 o 8 14 0 7984.57 8011.44 623.08 o 1 15 0 247.24 232.31 200.03 o 2 15 0 5635.23 5874.80 419.30 o 3 15 0 5529.66 5696.18 596.35 o 4 15 0 210.43 18.99 253.38 o 5 15 0 5654.17 5429.82 369.83 o -4 -15 1 134.30 160.61 188.54 o -3 -15 1 4378.53 4740.18 356.10 o -2 -15 1 1085.30 1173.24 233.76 o -1 -15 1 16394.13 17257.66 1392.29 o -8 -14 1 914.66 907.29 295.35 o -7 -14 1 4235.75 4459.02 447.82 o -6 -14 1 54.29 -237.44 201.64 o -5 -14 1 1368.10 1747.68 232.11 o -4 -14 1 11883.55 12266.04 569.28 o -3 -14 1 1285.09 1547.60 386.23 o -2 -14 1 492.29 545.15 195.71 o -1 -14 1 1665.98 1832.47 247.29 o 0 -14 1 817.14 1030.02 216.17 o 1 -14 1 8.31 153.53 184.51 o 2 -14 1 7582.75 7859.64 472.56 o -9 -13 1 249.43 324.82 265.03 o -8 -13 1 551.72 738.37 271.54 o -7 -13 1 11359.08 11256.35 733.75 o -6 -13 1 312.52 397.80 213.97 o -5 -13 1 7537.24 6931.50 391.63 o -4 -13 1 1335.69 1519.02 211.70 o -3 -13 1 1428.44 1210.91 350.51 o -2 -13 1 1628.78 1500.89 537.59 o -1 -13 1 8449.17 8669.43 453.65 o 0 -13 1 664.11 571.99 201.21 o 1 -13 1 9436.90 9151.21 479.51 o 2 -13 1 434.49 629.69 194.69 o 3 -13 1 36.68 99.44 191.02 o 4 -13 1 418.41 421.04 214.07 o -10 -12 1 2910.31 3072.01 212.88 o -9 -12 1 857.48 920.34 150.97 o -8 -12 1 21247.10 20697.61 737.65 o -7 -12 1 178.68 282.21 155.47 o -6 -12 1 49.81 -76.75 170.97 o -5 -12 1 929.43 1224.46 181.28 o -4 -12 1 5190.66 4965.41 303.60 o -3 -12 1 886.47 792.62 169.07 o -2 -12 1 7312.52 7024.01 373.20 o -1 -12 1 891.01 1082.61 178.69 o 0 -12 1 9.33 21.37 136.25 o 1 -12 1 50.01 185.47 151.17 o 2 -12 1 17210.65 18154.63 738.13 o 3 -12 1 421.76 426.80 177.79 o 4 -12 1 7291.09 7560.25 666.51 o 5 -12 1 280.12 423.69 205.58 o -11 -11 1 9577.22 9912.34 498.61 o -10 -11 1 218.48 342.12 154.65 o -9 -11 1 10026.99 10364.31 371.69 o -8 -11 1 3474.36 3483.33 189.87 o -7 -11 1 12909.51 13491.03 416.66 o -6 -11 1 2718.67 2814.82 140.49 o -5 -11 1 6423.40 6588.76 253.01 o -4 -11 1 450.87 345.10 100.16 o -3 -11 1 11633.89 11968.16 512.45 o -2 -11 1 8060.54 7589.28 370.81 o -1 -11 1 4983.93 5030.07 514.21 o 0 -11 1 514.11 773.58 162.40 o 1 -11 1 16649.34 16414.35 662.57 o 2 -11 1 99.40 220.24 148.19 o 3 -11 1 60.44 68.20 184.94 o 4 -11 1 878.01 1339.86 260.23 o 5 -11 1 2376.46 2188.00 261.09 o 6 -11 1 2020.43 1863.48 254.96 o 7 -11 1 15634.79 16246.33 723.55 o -12 -10 1 4127.84 4081.78 257.09 o -11 -10 1 5024.07 4792.47 296.12 o -10 -10 1 1707.49 1756.51 306.40 o -9 -10 1 6245.18 5792.25 261.40 o -8 -10 1 16109.51 16420.19 494.11 o -7 -10 1 47.12 124.39 125.99 o -6 -10 1 4076.96 4368.08 227.20 o -5 -10 1 6528.55 6418.31 205.84 o -4 -10 1 1665.94 1829.79 136.22 o -3 -10 1 135.63 171.37 61.50 o -2 -10 1 25812.39 26019.03 705.08 o -1 -10 1 4764.03 4730.19 437.29 o 0 -10 1 4095.50 4091.12 259.46 o 1 -10 1 1921.66 1699.43 177.01 o 2 -10 1 2809.42 2774.66 225.84 o 3 -10 1 482.71 357.55 146.96 o 4 -10 1 4032.91 3724.63 451.25 o 5 -10 1 2777.65 2564.87 246.75 o 6 -10 1 6229.77 6363.06 382.71 o 7 -10 1 1237.04 1203.04 226.41 o 8 -10 1 5772.49 5694.17 391.39 o -12 -9 1 2920.12 3098.86 251.26 o -11 -9 1 16134.36 15657.58 511.49 o -10 -9 1 29.29 -94.96 111.84 o -9 -9 1 25213.11 24552.44 693.77 o -8 -9 1 4347.33 4289.51 206.64 o -7 -9 1 1269.33 1482.14 299.44 o -6 -9 1 882.19 787.75 89.87 o -5 -9 1 11928.01 11787.47 312.08 o -4 -9 1 10580.73 10580.41 278.76 o -3 -9 1 11074.32 11280.84 288.25 o -2 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