# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_subc3 _shelx_title ' C 22H 43N 2O 2 CL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 800.29 _exptl_crystal_F_000 3552.00 _reflns_d_resolution_high 0.8405 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' 'x+1/4, -y+1/4, z+1/4' 'x+1/4, y+1/4, -z+1/4' 'x, y+1/2, z+1/2' 'x, -y+1/2, -z+1/2' 'x+1/4, -y+3/4, z+3/4' 'x+1/4, y+3/4, -z+3/4' 'x+1/2, y, z+1/2' 'x+1/2, -y, -z+1/2' 'x+3/4, -y+1/4, z+3/4' 'x+3/4, y+1/4, -z+3/4' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' 'x+3/4, -y+3/4, z+1/4' 'x+3/4, y+3/4, -z+1/4' _cell_length_a 14.6270 _cell_length_b 15.8340 _cell_length_c 43.1350 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 -16 0 0 331.91 -243.74 1003.06 o -12 0 0 140419.25 143906.11 5502.78 o -8 0 0 172059.47 179201.80 5680.90 o -4 0 0 626401.88 667240.56 7940.14 o -14 2 0 11398.08 8301.53 1574.90 o -10 2 0 32095.41 35427.02 1556.15 o -6 2 0 77323.66 88813.05 3927.88 o -2 2 0 29727.01 33621.18 1668.64 o -16 4 0 561.64 -2156.12 2156.12 o -12 4 0 6295.91 6036.14 993.69 o -8 4 0 8388.22 8769.12 843.70 o -4 4 0 75509.70 82648.33 3337.30 o -14 6 0 1378.53 0.00 1931.12 o -10 6 0 3978.55 3813.96 928.08 o -6 6 0 16720.28 18589.52 984.31 o -2 6 0 7751.62 9051.97 628.09 o -12 8 0 6148.45 6682.65 1115.56 o -8 8 0 2046.06 1992.64 693.71 o -4 8 0 7309.43 8079.48 731.20 o 0 8 0 67219.45 73497.71 2690.47 o -14 10 0 1050.30 1615.50 1068.68 o -10 10 0 7233.59 7512.24 1124.93 o -6 10 0 8706.85 9068.38 862.45 o -2 10 0 9515.01 10165.13 843.70 o -12 12 0 710.71 -618.71 2249.86 o -8 12 0 7237.38 6898.73 1096.80 o -4 12 0 22896.44 24464.46 1378.04 o 0 12 0 1677.50 2449.49 684.33 o -10 14 0 156.43 -337.48 918.69 o -6 14 0 2844.02 2366.47 2249.86 o -2 14 0 1244.67 -224.98 1368.67 o -8 16 0 89.84 0.00 1949.88 o -4 16 0 28.99 -1424.91 1734.26 o 0 16 0 5628.04 6011.87 1106.18 o -2 18 0 69.98 397.78 2015.50 o -17 1 1 1222.07 -494.64 1041.37 o -15 1 1 446.39 357.74 768.74 o -13 1 1 6922.87 5957.46 2245.18 o -11 1 1 1241.41 1435.11 585.90 o -9 1 1 62042.72 67402.13 2059.48 o -7 1 1 6833.87 6941.47 447.40 o -5 1 1 136864.33 149810.67 3102.06 o -3 1 1 144235.92 152005.78 4199.74 o -17 3 1 1327.27 1241.80 1279.60 o -15 3 1 1963.42 1866.55 854.16 o -13 3 1 5856.99 5689.92 623.24 o -11 3 1 567.56 784.65 609.33 o -9 3 1 7727.38 7811.77 712.46 o -7 3 1 86.92 196.97 618.47 o -5 3 1 53285.73 57823.54 2695.14 o -3 3 1 11271.31 11567.67 430.71 o -1 3 1 195134.05 206472.66 2681.08 o 1 3 1 193181.84 204149.69 3768.52 o -15 5 1 590.08 786.77 1251.48 o -13 5 1 1834.04 1880.83 677.49 o -11 5 1 3413.90 3822.34 593.01 o -9 5 1 5452.56 5826.88 539.48 o -7 5 1 2880.36 2958.91 407.62 o -5 5 1 14302.03 14815.64 571.84 o -3 5 1 20301.92 22573.93 619.76 o -1 5 1 22716.35 24459.63 909.32 o 1 5 1 23001.37 24141.99 984.31 o -15 7 1 1296.53 -933.46 1120.24 o -13 7 1 95.78 136.99 742.71 o -11 7 1 94.64 -1232.74 1232.74 o -9 7 1 274.21 324.98 985.00 o -7 7 1 1165.14 -122.74 840.74 o -5 7 1 819.79 939.67 1124.93 o -3 7 1 3066.78 3144.58 364.40 o -1 7 1 2935.07 3094.14 454.66 o 1 7 1 2740.55 2911.82 524.97 o -15 9 1 246.69 339.73 1485.84 o -13 9 1 110.75 -5.02 1113.10 o -11 9 1 1230.22 -314.70 3745.08 o -9 9 1 483.56 475.05 1065.04 o -7 9 1 290.48 470.70 421.76 o -5 9 1 2199.50 2387.72 646.83 o -3 9 1 7165.65 7809.68 546.60 o -1 9 1 680.19 597.47 824.95 o 1 9 1 595.82 702.26 524.97 o -13 11 1 3606.23 3536.04 857.48 o -11 11 1 2910.26 3133.77 638.96 o -9 11 1 5304.49 5272.21 672.21 o -7 11 1 158.25 -900.06 1115.82 o -5 11 1 8668.81 8763.40 636.34 o -3 11 1 4518.36 4454.86 703.08 o -1 11 1 35974.89 39344.59 1060.33 o 1 11 1 35548.21 38321.78 1453.03 o -11 13 1 172.81 419.04 1270.22 o -9 13 1 2780.49 2817.81 1771.76 o -7 13 1 817.16 803.39 810.89 o -5 13 1 1144.44 984.40 761.68 o -3 13 1 2392.55 2127.09 1312.28 o -1 13 1 6455.73 6679.95 669.40 o 1 13 1 6573.53 6818.35 937.44 o -9 15 1 396.95 -890.51 1541.58 o -7 15 1 343.10 -379.18 1344.18 o -5 15 1 382.29 392.48 796.00 o -3 15 1 675.40 991.54 1026.50 o -1 15 1 6241.27 6836.73 1190.55 o 1 15 1 6287.27 7293.27 1106.18 o -7 17 1 1504.14 -833.97 1653.78 o -5 17 1 763.56 737.25 968.29 o -3 17 1 57.03 306.69 632.81 o -1 17 1 1572.96 1713.70 2315.47 o 1 17 1 1578.32 2426.81 974.95 o -14 0 2 5757.20 5201.35 3698.21 o -10 0 2 43869.34 45845.43 1332.32 o -6 0 2 209751.61 239010.44 16456.80 o -2 0 2 14198.50 14637.97 646.83 o -16 2 2 175.10 155.14 1470.79 o -14 2 2 637.64 -833.22 833.22 o -12 2 2 4599.01 4343.72 2423.29 o -10 2 2 4805.20 5522.66 740.58 o -8 2 2 16208.33 17527.70 904.63 o -4 2 2 97909.83 107274.86 2472.27 o -2 2 2 7996.82 8648.84 334.70 o 0 2 2 116377.64 115139.56 2202.98 o 2 2 2 8182.16 8815.33 468.72 o -16 4 2 553.84 639.57 926.54 o -14 4 2 3644.01 4039.05 796.83 o -12 4 2 21385.05 20860.26 3431.04 o -10 4 2 982.26 919.41 665.58 o -8 4 2 2548.47 2498.30 403.70 o -6 4 2 1455.22 1716.24 1040.55 o -4 4 2 1090.51 1752.52 331.44 o -2 4 2 33922.07 37778.45 2423.29 o 0 4 2 640469.31 705230.63 7958.89 o 2 4 2 34030.89 38369.43 1593.66 o -16 6 2 72.15 -821.24 1667.03 o -14 6 2 1958.85 1891.85 645.66 o -12 6 2 10553.54 10258.00 2198.30 o -10 6 2 3880.51 4400.34 549.11 o -8 6 2 1306.06 1227.38 480.95 o -6 6 2 20131.12 20910.86 1064.00 o -4 6 2 3050.48 3190.03 510.91 o -2 6 2 15778.20 17366.90 543.56 o 0 6 2 24134.04 26572.98 1096.80 o 2 6 2 16168.69 17161.38 731.20 o -14 8 2 120.41 287.59 743.97 o -12 8 2 4861.41 5321.62 732.46 o -10 8 2 363.31 345.20 671.74 o -8 8 2 915.42 957.78 703.08 o -6 8 2 344.86 -964.72 964.72 o -4 8 2 512.01 -725.18 725.18 o -2 8 2 1873.07 1918.24 347.58 o 0 8 2 85043.57 92449.21 3309.18 o 2 8 2 1882.37 2003.30 506.22 o -14 10 2 387.52 384.33 1001.25 o -12 10 2 2634.46 3025.66 761.95 o -10 10 2 206.43 -224.39 1251.51 o -8 10 2 609.39 -1095.80 1095.80 o -6 10 2 4646.96 4358.10 689.02 o -4 10 2 2382.44 2273.03 1256.17 o -2 10 2 693.41 400.58 889.32 o 0 10 2 1217.36 1358.29 628.09 o 2 10 2 682.86 660.64 506.22 o -12 12 2 294.54 -1183.03 1560.85 o -10 12 2 1731.94 -1535.66 1650.47 o -8 12 2 115.23 413.85 707.77 o -6 12 2 1750.14 2233.58 1959.26 o -4 12 2 364.24 294.51 517.03 o -2 12 2 2326.48 2613.82 885.88 o 0 12 2 1636.51 1916.26 703.08 o 2 12 2 2340.97 2609.75 731.20 o -10 14 2 316.24 -228.61 931.01 o -8 14 2 256.19 -281.23 1279.34 o -6 14 2 677.88 891.49 1453.03 o -4 14 2 232.77 282.32 566.49 o -2 14 2 2076.67 2148.08 778.50 o 0 14 2 1912.29 2015.56 862.45 o 2 14 2 2159.06 2665.11 787.45 o -8 16 2 403.29 425.45 1004.47 o -6 16 2 422.20 -746.79 836.04 o -4 16 2 1090.19 -163.88 1387.29 o -2 16 2 602.43 -664.47 1392.70 o 0 16 2 303.18 503.77 890.57 o 2 16 2 600.95 613.61 1921.76 o -4 18 2 79.95 -653.05 1546.52 o -2 18 2 1250.92 1307.22 1425.39 o 0 18 2 223.70 558.45 1059.31 o 2 18 2 1226.50 -646.83 2193.60 o -17 1 3 461.74 341.08 1338.23 o -15 1 3 2918.49 2773.28 1396.79 o -13 1 3 1705.66 1569.04 1579.59 o -11 1 3 6081.83 6042.23 3576.35 o -9 1 3 7972.29 8584.17 573.12 o -7 1 3 2477.92 3048.02 397.72 o -5 1 3 24134.84 26131.09 824.30 o -3 1 3 16277.74 17518.11 806.20 o -1 1 3 15023.10 16341.32 674.96 o 1 1 3 15665.57 13600.39 356.23 o 3 1 3 15723.90 17452.08 712.46 o -17 3 3 52.88 -500.47 1461.53 o -15 3 3 1961.92 2317.49 632.39 o -13 3 3 2233.96 2413.39 625.76 o -11 3 3 1273.64 1844.40 579.30 o -9 3 3 2691.49 3287.04 646.83 o -7 3 3 6044.67 6837.40 483.89 o -5 3 3 24648.03 28376.84 1649.90 o -3 3 3 2902.43 3578.01 834.31 o -1 3 3 103789.46 107007.09 2849.82 o 1 3 3 104500.47 105204.01 2784.21 o 3 3 3 2827.58 3765.86 468.72 o -15 5 3 1971.11 1855.22 1110.87 o -13 5 3 61.98 -1153.94 1210.10 o -11 5 3 6710.78 6934.96 1082.75 o -9 5 3 404.53 506.18 413.30 o -7 5 3 868.79 936.92 354.22 o -5 5 3 1760.36 1421.32 806.20 o -3 5 3 951.27 1267.05 281.67 o -1 5 3 31912.43 32217.07 1078.06 o 1 5 3 32318.95 32736.85 1153.04 o 3 5 3 910.08 1413.55 403.10 o -15 7 3 411.82 563.47 869.46 o -13 7 3 258.06 -292.60 1293.68 o -11 7 3 8666.18 8552.04 787.45 o -9 7 3 6328.03 6440.74 596.58 o -7 7 3 124.74 327.67 764.02 o -5 7 3 2983.75 3183.36 412.35 o -3 7 3 4427.04 4659.05 387.39 o -1 7 3 32071.28 36698.46 1293.68 o 1 7 3 31470.63 36531.81 1537.40 o 3 7 3 4404.38 4624.12 524.97 o -15 9 3 623.58 -1676.91 1846.77 o -13 9 3 400.15 521.80 678.26 o -11 9 3 7652.96 8349.34 1026.50 o -9 9 3 663.49 -598.62 1279.60 o -7 9 3 72.37 98.51 926.15 o -5 9 3 737.63 -119.93 862.23 o -3 9 3 7284.68 8363.14 871.82 o -1 9 3 4202.16 4546.10 637.45 o 1 9 3 4180.94 4605.50 637.45 o 3 9 3 7562.14 8239.56 787.45 o -13 11 3 2307.08 2412.31 883.43 o -11 11 3 1455.49 1425.20 837.24 o -9 11 3 905.95 987.65 1161.91 o -7 11 3 2769.87 2762.76 608.12 o -5 11 3 1447.74 1123.12 626.76 o -3 11 3 907.29 1040.68 467.29 o -1 11 3 7444.98 8014.27 806.20 o 1 11 3 7597.41 8084.83 909.32 o 3 11 3 815.20 -1246.80 1368.67 o -11 13 3 41.87 -1436.72 1436.72 o -9 13 3 1731.42 1970.86 675.75 o -7 13 3 3223.61 3277.34 622.99 o -5 13 3 6561.80 7408.82 867.12 o -3 13 3 1029.96 -12.69 754.64 o -1 13 3 1095.85 1156.51 815.57 o 1 13 3 1087.07 1329.83 721.84 o 3 13 3 1006.43 -1078.06 1603.03 o -9 15 3 4.40 -1132.33 2193.60 o -7 15 3 1110.83 1106.59 1478.31 o -5 15 3 197.71 445.02 881.19 o -3 15 3 106.09 121.07 1165.68 o -1 15 3 270.55 1038.79 759.33 o 1 15 3 247.83 470.62 1565.53 o 3 15 3 97.69 -1799.89 1874.88 o -7 17 3 623.93 944.40 1050.36 o -5 17 3 72.36 403.98 914.78 o -3 17 3 641.18 -344.45 2699.83 o -1 17 3 870.40 1163.17 1124.93 o 1 17 3 900.95 969.02 993.69 o 3 17 3 636.35 -299.98 2081.11 o -16 0 4 2861.62 3210.01 743.43 o -12 0 4 3989.60 4577.90 4302.87 o -8 0 4 2989.76 2722.73 557.78 o -4 0 4 5134.30 5141.75 506.22 o 4 0 4 5194.59 5185.24 506.22 o -16 2 4 263.44 -294.79 1224.38 o -14 2 4 1702.70 1980.01 834.31 o -12 2 4 24406.13 23661.67 17028.64 o -10 2 4 6435.76 6877.72 3712.27 o -8 2 4 6632.02 7230.27 542.46 o -6 2 4 45837.14 53740.02 1899.05 o -4 2 4 35272.82 35422.71 3731.02 o -2 2 4 20015.43 23443.91 1003.06 o 0 2 4 39918.41 33837.70 909.32 o 2 2 4 20532.39 21688.90 740.58 o 4 2 4 35278.50 35465.33 1443.66 o -16 4 4 99.28 -1647.47 1653.22 o -14 4 4 4268.04 4354.45 678.83 o -12 4 4 2470.25 2251.86 1129.62 o -10 4 4 1898.13 1762.64 597.77 o -8 4 4 1738.75 1812.95 397.56 o -6 4 4 4769.73 5649.14 909.32 o -4 4 4 167.49 125.44 318.72 o -2 4 4 25455.65 27923.42 1228.06 o 0 4 4 19466.68 22068.65 984.31 o 2 4 4 25124.05 27479.52 1190.55 o 4 4 4 158.24 152.23 834.31 o -16 6 4 319.53 439.93 1635.83 o -14 6 4 181.60 -456.89 1235.86 o -12 6 4 2522.59 2523.04 700.30 o -10 6 4 838.82 1038.94 457.37 o -8 6 4 5714.14 6074.72 583.21 o -6 6 4 9656.67 10233.15 618.71 o -4 6 4 22246.87 22354.50 656.15 o -2 6 4 1219.80 978.45 421.85 o 0 6 4 77439.03 79027.43 2568.59 o 2 6 4 1226.94 1237.02 412.47 o 4 6 4 22264.50 22051.72 909.32 o -14 8 4 697.80 905.72 675.75 o -12 8 4 5162.82 5425.41 1054.63 o -10 8 4 5895.32 5650.41 652.30 o -8 8 4 6916.38 6818.29 582.31 o -6 8 4 18066.95 18067.61 729.16 o -4 8 4 7004.86 7981.21 569.60 o -2 8 4 21936.57 24426.86 1153.04 o 0 8 4 32678.23 34846.75 1406.16 o 2 8 4 22023.23 24296.06 1124.93 o 4 8 4 7099.20 7762.16 759.33 o -14 10 4 840.03 859.05 1003.87 o -12 10 4 724.98 -1187.23 1692.08 o -10 10 4 4192.24 4496.30 666.16 o -8 10 4 3224.02 2983.13 616.37 o -6 10 4 1121.87 1041.04 1068.68 o -4 10 4 4405.36 4230.47 493.80 o -2 10 4 2341.94 2599.76 599.96 o 0 10 4 16.80 -346.85 496.84 o 2 10 4 2318.78 2450.87 656.21 o 4 10 4 4390.74 4355.50 703.08 o -12 12 4 1356.94 1752.49 726.52 o -10 12 4 2748.58 2469.46 699.31 o -8 12 4 3063.70 3037.11 669.11 o -6 12 4 2978.03 2897.11 549.11 o -4 12 4 5994.67 6280.71 1223.36 o -2 12 4 151.80 183.42 1509.28 o 0 12 4 5708.26 6025.40 871.82 o 2 12 4 155.50 0.00 1331.17 o 4 12 4 6007.33 6117.59 928.08 o -10 14 4 201.88 197.14 758.08 o -8 14 4 2722.48 2435.94 1031.17 o -6 14 4 81.03 -1276.82 1276.82 o -4 14 4 8025.39 8189.35 765.42 o -2 14 4 71.44 -56.25 749.95 o 0 14 4 9605.00 10133.72 1068.68 o 2 14 4 84.77 179.90 1537.40 o 4 14 4 8037.02 7955.87 1106.18 o -8 16 4 82.73 281.88 932.75 o -6 16 4 219.11 272.36 2217.05 o -4 16 4 454.70 554.14 1068.68 o -2 16 4 164.59 394.40 806.20 o 0 16 4 150.27 -2043.62 2043.62 o 2 16 4 160.29 -984.31 984.31 o 4 16 4 455.75 580.72 946.82 o -4 18 4 285.71 395.24 2221.74 o -2 18 4 27.04 -1949.88 2512.35 o 0 18 4 6.58 0.00 984.31 o 2 18 4 30.34 116.40 1978.00 o 4 18 4 289.55 -1668.64 2484.23 o -17 1 5 1050.83 1253.46 1053.58 o -15 1 5 639.80 -1258.44 1258.44 o -13 1 5 2634.59 2571.22 605.19 o -11 1 5 9624.25 11319.54 10588.41 o -9 1 5 919.98 984.04 735.89 o -7 1 5 6841.61 6699.19 604.65 o -5 1 5 5449.84 5479.34 381.11 o -3 1 5 13270.41 13257.49 618.71 o -1 1 5 3779.50 3926.31 346.85 o 1 1 5 3731.36 -609.33 609.33 o 3 1 5 13409.02 13390.04 637.45 o 5 1 5 5300.44 5222.96 543.72 o -17 3 5 1951.25 2061.56 1387.42 o -15 3 5 54.35 204.22 815.57 o -13 3 5 2996.79 3026.74 687.00 o -11 3 5 10012.85 9879.35 791.94 o -9 3 5 14537.79 15169.73 712.01 o -7 3 5 2011.16 2327.42 427.19 o -5 3 5 31301.46 32932.80 949.82 o -3 3 5 22050.50 23768.33 993.69 o -1 3 5 29427.21 28574.22 993.69 o 1 3 5 28726.92 23324.58 524.97 o 3 3 5 22154.40 23908.90 956.19 o 5 3 5 31194.66 32528.30 1359.29 o -15 5 5 220.09 -307.57 918.02 o -13 5 5 959.70 1027.08 1307.74 o -11 5 5 8595.04 9965.25 2184.24 o -9 5 5 10874.45 10926.11 621.41 o -7 5 5 6107.88 6116.95 480.27 o -5 5 5 5002.23 4749.94 367.49 o -3 5 5 33095.01 35929.73 1453.03 o -1 5 5 50549.35 56657.90 2259.24 o 1 5 5 50767.57 54767.75 2156.12 o 3 5 5 33189.06 35806.21 1368.67 o 5 5 5 4812.07 4730.33 506.22 o -15 7 5 96.74 291.58 2442.03 o -13 7 5 1546.69 1383.80 1374.88 o -11 7 5 2705.69 2305.04 1298.61 o -9 7 5 4639.26 5093.71 562.39 o -7 7 5 26104.57 27390.08 898.02 o -5 7 5 10496.82 10930.77 768.71 o -3 7 5 25988.71 27154.75 1134.31 o -1 7 5 52712.81 56803.63 2531.10 o 1 7 5 52597.01 55916.91 2718.59 o 3 7 5 26157.09 27386.94 1124.93 o 5 7 5 10325.99 10908.00 806.20 o -15 9 5 2.63 150.51 1026.16 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