# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' NJY1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 657.83 _exptl_crystal_F_000 1874.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4210 _cell_length_b 13.8640 _cell_length_c 14.4979 _cell_angle_alpha 104.642 _cell_angle_beta 109.256 _cell_angle_gamma 93.877 _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 10573.11 12161.23 247.79 o 3 0 0 37997.54 32269.21 624.03 o 4 0 0 13200.64 11111.60 289.50 o 5 0 0 13075.43 11878.77 328.44 o 6 0 0 28830.59 28676.37 627.60 o 7 0 0 6194.16 6650.47 287.93 o 8 0 0 15073.14 15731.96 599.34 o 9 0 0 749.03 611.73 214.23 o 10 0 0 2544.62 2707.46 418.44 o 11 0 0 463.46 328.66 259.59 o 12 0 0 2487.76 3337.83 629.65 o 13 0 0 191.68 0.00 444.02 o -13 1 0 1782.09 1409.21 582.47 o -12 1 0 613.12 779.82 336.72 o -11 1 0 649.38 598.98 303.83 o -10 1 0 1051.73 837.78 297.02 o -9 1 0 7013.54 5578.92 312.06 o -8 1 0 97.48 0.00 116.05 o -7 1 0 5949.67 7874.10 446.06 o -6 1 0 16480.01 16660.28 430.78 o -5 1 0 67141.23 81860.31 1373.20 o -4 1 0 352459.25 342935.16 5134.07 o -3 1 0 186689.64 166156.80 2532.61 o -2 1 0 996.60 2147.51 268.49 o -1 1 0 191439.20 199370.11 5329.51 o 1 1 0 5551.01 8669.55 357.15 o 3 1 0 29376.37 27672.40 542.34 o 4 1 0 34107.45 34979.24 677.45 o 5 1 0 250.55 1126.32 130.55 o 6 1 0 16069.17 18144.40 474.77 o 7 1 0 84.57 34.41 106.49 o 8 1 0 5721.83 5748.29 447.12 o 9 1 0 5107.90 4250.67 389.27 o 10 1 0 10873.22 11596.57 639.13 o 11 1 0 1467.94 1205.06 468.71 o 12 1 0 1738.58 1589.11 544.11 o 13 1 0 50.30 0.00 489.87 o -13 2 0 325.93 75.65 330.61 o -12 2 0 402.33 213.49 292.02 o -11 2 0 1849.69 2102.53 378.70 o -10 2 0 8725.25 9721.62 590.63 o -9 2 0 357.28 827.84 173.84 o -8 2 0 28937.07 30787.23 721.82 o -7 2 0 21153.23 16794.89 459.37 o -6 2 0 8930.88 10087.00 318.57 o -5 2 0 86293.20 97038.52 1599.60 o -4 2 0 278942.16 275990.50 4173.69 o -3 2 0 72117.56 75248.98 1970.51 o -2 2 0 48025.33 45077.96 1439.19 o -1 2 0 45529.04 51044.62 1514.59 o 1 2 0 256.25 793.67 140.22 o 2 2 0 11121.44 13101.77 607.16 o 3 2 0 11852.99 13640.86 704.80 o 4 2 0 4482.54 3062.95 221.83 o 5 2 0 39140.86 40545.26 819.48 o 6 2 0 99321.65 92805.61 1625.42 o 7 2 0 10174.12 10184.67 386.00 o 8 2 0 1723.77 1269.48 253.78 o 9 2 0 948.93 853.20 362.88 o 10 2 0 11.19 0.00 333.34 o 11 2 0 2341.62 1976.24 524.71 o 12 2 0 808.97 1188.75 541.02 o 13 2 0 183.22 0.00 469.15 o -13 3 0 1648.33 1576.35 408.96 o -12 3 0 21.75 403.43 296.78 o -11 3 0 43.42 189.03 255.62 o -10 3 0 779.66 2873.89 377.55 o -9 3 0 3743.17 4605.90 406.05 o -8 3 0 76320.08 82904.91 1907.70 o -7 3 0 30898.04 27321.84 812.47 o -6 3 0 4416.19 6602.51 337.17 o -5 3 0 111.89 543.98 157.63 o -4 3 0 11373.95 15111.53 797.20 o -3 3 0 2384.14 2960.84 338.19 o -2 3 0 7682.06 9180.15 518.97 o -1 3 0 35684.41 32639.34 1075.87 o 0 3 0 43443.41 40400.05 858.78 o 1 3 0 77209.03 79742.05 2275.64 o 2 3 0 277923.97 274048.97 7346.32 o 3 3 0 36065.73 34835.41 1947.58 o 4 3 0 872.78 1136.11 138.55 o 5 3 0 19291.79 17096.90 831.04 o 6 3 0 64600.69 60767.91 1180.60 o 7 3 0 117.92 352.20 153.14 o 8 3 0 14175.91 12619.00 583.72 o 9 3 0 1765.01 784.85 373.47 o 10 3 0 130.01 0.00 331.14 o 11 3 0 2537.76 2765.07 591.73 o 12 3 0 260.66 601.87 483.70 o 13 3 0 684.10 267.64 549.84 o -13 4 0 150.27 0.00 483.26 o -12 4 0 5782.08 7670.52 1102.76 o -11 4 0 634.49 470.94 462.98 o -10 4 0 4360.11 6538.30 499.78 o -9 4 0 1717.38 2265.68 313.50 o -8 4 0 15899.92 19441.99 712.86 o -7 4 0 103.41 154.33 279.99 o -6 4 0 14907.76 16537.05 996.06 o -5 4 0 29994.09 28529.44 1295.45 o -4 4 0 7294.51 5696.36 513.68 o -3 4 0 33439.83 34413.20 1305.59 o -2 4 0 152641.05 167150.97 4692.37 o -1 4 0 36197.13 41030.67 1332.49 o 0 4 0 415.36 472.40 101.67 o 1 4 0 145592.73 138906.11 2682.66 o 2 4 0 355029.22 347908.59 9288.62 o 3 4 0 27941.03 29712.01 1158.32 o 4 4 0 49695.00 50328.08 1159.16 o 5 4 0 282.27 696.95 140.45 o 6 4 0 512.57 444.34 217.08 o 7 4 0 18660.02 20762.37 968.28 o 8 4 0 2116.07 2265.13 345.47 o 9 4 0 379.59 786.62 372.14 o 10 4 0 1429.85 1996.53 505.75 o 11 4 0 1496.89 1186.10 499.57 o 12 4 0 693.21 1655.25 605.40 o -13 5 0 827.58 41.89 477.97 o -12 5 0 1068.98 1300.74 617.30 o -11 5 0 990.15 718.71 501.78 o -10 5 0 2626.19 3559.62 756.63 o -9 5 0 4940.99 4627.99 743.85 o -8 5 0 11316.48 10950.92 932.57 o -7 5 0 3227.89 3410.15 572.77 o -6 5 0 7767.39 8662.05 754.43 o -5 5 0 373.05 1052.50 339.96 o -4 5 0 302.83 805.58 265.88 o -3 5 0 116137.09 120483.47 3609.01 o -2 5 0 361580.38 358607.28 9690.30 o -1 5 0 62643.82 64504.42 1989.03 o 0 5 0 732.05 1362.04 142.51 o 1 5 0 16973.49 14812.63 716.07 o 2 5 0 35902.16 31851.03 553.67 o 3 5 0 2551.52 3372.67 383.61 o 4 5 0 12506.53 9692.13 786.62 o 5 5 0 10507.82 9727.78 766.78 o 6 5 0 20890.41 20433.20 1714.99 o 7 5 0 496.86 783.88 254.13 o 8 5 0 5321.44 6524.86 501.72 o 9 5 0 129.04 0.00 378.76 o 10 5 0 2597.49 2026.95 570.12 o 11 5 0 564.14 0.00 430.35 o 12 5 0 321.47 0.00 446.66 o -13 6 0 1181.63 1231.52 677.27 o -12 6 0 1470.27 980.19 551.16 o -11 6 0 142.33 0.00 440.49 o -10 6 0 328.87 1253.56 540.58 o -9 6 0 11353.70 13848.70 1146.42 o -8 6 0 3801.19 3207.32 634.94 o -7 6 0 49257.74 51324.16 2136.30 o -6 6 0 152982.91 157413.95 4904.90 o -5 6 0 25597.91 26070.38 1266.35 o -4 6 0 3012.90 3802.57 476.64 o -3 6 0 58060.07 55042.07 1930.83 o -2 6 0 94111.04 95410.03 2916.75 o -1 6 0 12689.41 15950.61 736.79 o 0 6 0 10083.96 7866.79 332.61 o 1 6 0 23140.83 26931.98 1045.00 o 2 6 0 7057.73 8005.11 325.41 o 3 6 0 1200.58 2572.55 189.81 o 4 6 0 1788.53 2427.76 417.12 o 5 6 0 367.94 522.06 363.77 o 6 6 0 3617.28 3456.30 381.17 o 7 6 0 2289.47 2049.59 334.73 o 8 6 0 4709.98 4317.50 461.82 o 9 6 0 810.48 1050.73 459.89 o 10 6 0 1543.13 1834.71 572.33 o 11 6 0 214.34 393.31 542.34 o -13 7 0 2634.82 3447.18 872.60 o -12 7 0 674.93 490.31 584.67 o -11 7 0 380.60 1666.71 634.94 o -10 7 0 6331.56 7483.01 953.29 o -9 7 0 3928.15 4830.82 776.04 o -8 7 0 32.12 386.69 408.74 o -7 7 0 38389.68 37145.64 1790.17 o -6 7 0 137755.94 148374.89 4712.21 o -5 7 0 33237.48 38660.23 1663.19 o -4 7 0 17727.38 21172.54 1087.33 o -3 7 0 9466.08 10120.65 688.73 o -2 7 0 1.49 231.49 210.32 o -1 7 0 91.40 595.65 149.03 o 0 7 0 1159.06 1292.78 244.05 o 1 7 0 22350.03 24507.63 685.02 o 2 7 0 8985.65 8976.02 545.87 o 3 7 0 19690.86 18567.97 953.73 o 4 7 0 58096.56 54324.69 2019.46 o 5 7 0 6412.47 5637.28 665.36 o 6 7 0 528.81 881.33 264.94 o 7 7 0 2576.12 2402.58 758.62 o 8 7 0 2410.27 2290.99 471.57 o 9 7 0 3014.89 2540.19 616.42 o 10 7 0 1751.64 1519.44 558.66 o 11 7 0 1024.26 0.00 425.94 o -13 8 0 44.31 0.00 531.32 o -12 8 0 56.87 0.00 475.76 o -11 8 0 6454.28 5622.29 970.49 o -10 8 0 41773.26 40652.79 2130.13 o -9 8 0 7596.01 8730.84 996.50 o -8 8 0 6477.45 7655.85 880.98 o -7 8 0 1628.39 2387.19 587.32 o -6 8 0 21359.80 24110.45 1344.39 o -5 8 0 18.05 1011.93 381.84 o -4 8 0 10707.86 12079.26 834.68 o -3 8 0 15599.10 14521.56 859.37 o -2 8 0 8680.26 9453.96 646.40 o -1 8 0 14040.37 14243.40 545.04 o 0 8 0 95786.39 102943.37 2211.75 o 1 8 0 16613.88 18461.53 596.72 o 2 8 0 301.86 358.48 238.54 o 3 8 0 22211.23 21038.50 1085.13 o 4 8 0 35211.79 33908.78 1510.18 o 5 8 0 988.00 1224.46 422.41 o 6 8 0 7708.14 7215.81 783.53 o 7 8 0 452.86 792.93 286.61 o 8 8 0 360.67 431.67 406.10 o 9 8 0 5222.66 4628.88 739.00 o 10 8 0 215.83 0.00 485.90 o -12 9 0 122.21 0.00 556.89 o -11 9 0 1189.38 220.02 556.45 o -10 9 0 8472.48 6876.73 998.26 o -9 9 0 14.33 0.00 447.54 o -8 9 0 7601.68 7590.15 913.16 o -7 9 0 10085.32 10353.90 942.71 o -6 9 0 7511.56 7717.58 802.05 o -5 9 0 10859.30 13574.89 979.30 o -4 9 0 44841.69 48960.78 1951.11 o -3 9 0 278.83 258.38 305.56 o -2 9 0 225.38 1379.79 242.70 o -1 9 0 108226.94 110353.47 2406.44 o 0 9 0 165118.58 167445.31 3442.76 o 1 9 0 4825.55 3849.31 508.83 o 2 9 0 4723.02 5566.29 605.84 o 3 9 0 1678.83 1938.32 435.20 o 4 9 0 683.96 602.31 339.52 o 5 9 0 15340.61 15019.37 1024.72 o 6 9 0 744.30 838.65 455.04 o 7 9 0 428.60 593.82 281.57 o 8 9 0 4222.32 4312.29 686.97 o 9 9 0 403.39 450.19 468.27 o 10 9 0 2185.52 1464.77 623.03 o -12 10 0 552.76 626.12 698.87 o -11 10 0 2207.97 2096.62 732.82 o -10 10 0 207.30 501.78 495.60 o -9 10 0 1019.16 2908.81 691.82 o -8 10 0 319.14 324.52 415.36 o -7 10 0 5764.40 7157.16 864.66 o -6 10 0 1169.19 2413.21 587.32 o -5 10 0 87621.36 87037.66 3115.61 o -4 10 0 149896.92 153263.02 4773.94 o -3 10 0 14541.43 14252.16 931.68 o -2 10 0 1407.80 2049.09 283.13 o -1 10 0 19424.50 19999.31 729.48 o 0 10 0 11514.27 11510.46 818.36 o 1 10 0 2328.98 3787.14 548.08 o 2 10 0 5434.87 5941.08 668.01 o 3 10 0 6819.43 6848.51 726.65 o 4 10 0 13015.20 12557.22 944.91 o 5 10 0 820.83 1046.77 479.73 o 6 10 0 2724.78 1580.73 553.81 o 7 10 0 66.76 0.00 240.08 o 8 10 0 1483.34 1134.51 495.60 o 9 10 0 408.41 726.65 522.06 o -11 11 0 4316.27 5655.80 1054.26 o -10 11 0 36.85 1494.31 699.31 o -9 11 0 10758.89 10588.92 1138.48 o -8 11 0 29623.54 29414.39 1744.32 o -7 11 0 9604.09 8639.57 944.03 o -6 11 0 1728.08 3954.25 677.71 o -5 11 0 40480.43 44322.20 1978.45 o -4 11 0 74234.98 76316.47 2795.05 o -3 11 0 3851.30 4450.62 686.75 o -2 11 0 20757.72 19645.21 764.09 o -1 11 0 16094.27 15577.59 987.24 o 0 11 0 3808.24 4033.62 594.37 o 1 11 0 1425.29 1464.77 425.94 o 2 11 0 33.29 27.34 290.13 o 3 11 0 96.85 721.36 398.60 o 4 11 0 941.48 1169.34 435.64 o 5 11 0 1621.08 996.06 469.59 o 6 11 0 3332.48 2179.95 625.24 o 7 11 0 59.86 215.61 436.52 o 8 11 0 509.35 502.66 459.01 o -10 12 0 161.00 979.74 627.00 o -9 12 0 18298.85 19306.09 1500.48 o -8 12 0 55274.32 49154.35 2380.14 o -7 12 0 8424.16 9076.53 989.00 o -6 12 0 6163.27 6036.32 803.81 o -5 12 0 393.39 801.61 429.47 o -4 12 0 1493.70 1581.59 302.45 o -3 12 0 463.63 970.26 271.42 o -2 12 0 2597.28 1806.49 454.16 o -1 12 0 3582.77 3299.03 554.25 o 0 12 0 3164.78 2277.40 504.86 o 1 12 0 3698.71 4511.15 673.74 o 2 12 0 21652.42 20084.33 1291.92 o 3 12 0 831.18 270.73 419.76 o 4 12 0 911.41 764.13 463.86 o 5 12 0 2310.45 3105.91 685.20 o 6 12 0 1084.77 1160.08 531.76 o -9 13 0 1904.43 983.27 642.43 o -8 13 0 4077.84 2584.73 699.31 o -7 13 0 14.33 114.64 452.39 o -6 13 0 6485.80 4821.12 768.54 o -5 13 0 12182.81 12212.32 689.39 o -4 13 0 2746.41 3476.40 422.74 o -3 13 0 8584.75 7580.46 744.29 o -2 13 0 17793.43 15894.18 1066.17 o -1 13 0 255.85 567.92 339.07 o 0 13 0 46.39 54.68 331.14 o 1 13 0 19698.57 17455.95 1224.02 o 2 13 0 15391.10 13642.35 1125.25 o 3 13 0 912.68 330.26 434.32 o 4 13 0 874.89 359.36 447.98 o 5 13 0 787.64 1407.45 599.22 o 6 13 0 1267.21 1564.42 596.14 o -8 14 0 202.74 869.07 595.70 o -7 14 0 4264.33 4125.77 825.42 o -6 14 0 2219.32 2609.92 434.09 o -5 14 0 1970.82 1242.54 414.91 o -4 14 0 89.31 96.12 302.92 o -3 14 0 32461.49 28325.29 1550.75 o -2 14 0 35586.57 32748.25 1704.19 o -1 14 0 938.76 809.55 463.86 o 0 14 0 9.35 104.50 370.38 o 1 14 0 665.80 742.52 477.09 o 2 14 0 727.08 1075.87 510.16 o 3 14 0 3393.82 3823.30 812.63 o 4 14 0 4.55 325.41 478.41 o -6 15 0 21008.16 21085.24 1389.81 o -5 15 0 5114.07 5034.97 767.66 o -4 15 0 1099.69 601.43 419.32 o -3 15 0 4211.27 3154.41 676.39 o -2 15 0 4583.38 4348.00 769.42 o -1 15 0 49.96 926.83 521.62 o 0 15 0 4766.17 5830.85 892.88 o 1 15 0 2291.86 2442.31 696.67 o 2 15 0 1854.52 2712.16 731.06 o 1 -16 1 4091.94 3497.45 784.41 o 2 -16 1 1261.13 1035.74 488.11 o 3 -16 1 10.94 203.27 407.42 o -3 -15 1 1092.97 148.59 477.53 o -2 -15 1 23.34 72.31 475.76 o -1 -15 1 2401.75 3600.63 787.06 o 0 -15 1 784.64 699.31 491.64 o 1 -15 1 811.64 743.85 494.28 o 2 -15 1 1004.05 2041.06 582.91 o 3 -15 1 47.90 485.46 405.65 o 4 -15 1 793.26 0.00 306.45 o 5 -15 1 3044.81 2034.45 570.12 o 6 -15 1 10206.73 8725.99 951.97 o 7 -15 1 346.58 293.19 300.56 o -5 -14 1 7657.34 8378.98 1113.79 o -4 -14 1 64.83 141.54 496.05 o -3 -14 1 3440.31 2189.65 656.10 o -2 -14 1 345.00 1328.96 566.15 o -1 -14 1 250.97 615.54 457.24 o 0 -14 1 987.46 820.57 484.14 o 1 -14 1 1084.54 0.00 405.65 o 2 -14 1 5203.68 6286.33 822.33 o 3 -14 1 861.55 1223.58 457.24 o 4 -14 1 351.00 483.26 353.18 o 5 -14 1 152.25 303.44 246.36 o 6 -14 1 53.92 0.00 231.34 o 7 -14 1 41.40 57.96 254.73 o 8 -14 1 1934.10 1502.39 386.65 o -6 -13 1 277.69 306.45 526.03 o -5 -13 1 919.67 1222.26 589.52 o -4 -13 1 822.58 1105.41 565.71 o -3 -13 1 1086.08 432.11 479.29 o -2 -13 1 246.13 707.69 449.31 o -1 -13 1 75.06 0.44 332.46 o 0 -13 1 424.94 0.00 314.82 o 1 -13 1 191.65 415.36 359.80 o 2 -13 1 49.04 0.00 289.69 o 3 -13 1 1215.49 1382.75 434.76 o 4 -13 1 5177.76 5675.81 500.70 o 5 -13 1 10359.13 8276.99 1167.58 o 6 -13 1 2396.99 1769.80 378.54 o 7 -13 1 2157.26 1689.20 590.85 o 8 -13 1 8176.06 9345.05 1090.86 o 9 -13 1 784.64 476.20 569.68 o -7 -12 1 4571.58 2890.29 697.99 o -6 -12 1 353.88 0.00 450.63 o -5 -12 1 188.25 0.00 425.94 o -4 -12 1 3769.16 3996.14 735.47 o -3 -12 1 182.99 0.00 347.89 o -2 -12 1 2120.27 1888.06 533.08 o -1 -12 1 3052.73 4347.12 688.29 o 0 -12 1 4818.23 4912.83 681.68 o 1 -12 1 155.38 491.20 335.55 o 2 -12 1 2997.12 3048.58 537.93 o 3 -12 1 1804.73 1579.42 421.09 o 4 -12 1 8.92 263.70 225.55 o 5 -12 1 31.55 0.00 203.56 o 6 -12 1 56.53 0.00 383.17 o 7 -12 1 13689.25 12367.62 1123.05 o 8 -12 1 36992.27 34837.82 1956.84 o 9 -12 1 14672.65 14455.42 1337.78 o 10 -12 1 78.26 1232.40 675.50 o -8 -11 1 4467.08 4516.63 513.93 o -7 -11 1 270.30 56.44 400.36 o -6 -11 1 10.89 0.00 348.33 o -5 -11 1 6402.32 4439.72 734.59 o -4 -11 1 487.25 323.64 376.99 o -3 -11 1 7468.24 7159.37 810.87 o -2 -11 1 860.68 1515.03 457.24 o -1 -11 1 13273.46 15449.72 1044.56 o 0 -11 1 28.17 612.01 341.28 o 1 -11 1 713.04 1577.20 432.11 o 2 -11 1 10902.27 10465.30 565.82 o 3 -11 1 2719.62 2680.90 344.74 o 4 -11 1 40282.95 41486.36 1751.37 o 5 -11 1 5351.83 7970.24 817.48 o 6 -11 1 106.87 266.32 381.84 o 7 -11 1 7186.51 6385.98 845.26 o 8 -11 1 25198.63 23808.41 1567.06 o 9 -11 1 1641.09 3114.72 770.74 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