data_I _shelx_title ' 202306155A in C2 No5' _shelx_refln_list_code 4 _shelx_F_calc_maximum 345.10 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8178 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 25.8993 _cell_length_b 6.6206 _cell_length_c 13.4938 _cell_angle_alpha 90.000 _cell_angle_beta 96.425 _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 1 -7 0 2214.54 2443.86 172.83 o 3 -7 0 2036.40 2208.16 140.45 o 5 -7 0 176.66 251.66 87.28 o 7 -7 0 1920.43 2044.93 172.19 o 9 -7 0 1590.10 1633.09 157.20 o 11 -7 0 117.50 166.64 69.52 o 13 -7 0 1245.28 1315.44 115.21 o 15 -7 0 175.09 142.34 76.69 o 0 -6 0 1428.71 1370.09 144.78 o 2 -6 0 219.41 104.62 56.75 o 4 -6 0 9639.39 9345.14 429.45 o 6 -6 0 2037.66 2208.29 133.47 o 8 -6 0 4927.69 5034.12 200.46 o 10 -6 0 551.52 457.83 65.11 o 12 -6 0 1988.07 2080.03 120.77 o 14 -6 0 170.22 170.01 67.33 o 16 -6 0 44.44 57.21 68.34 o 18 -6 0 35.63 121.10 82.99 o 20 -6 0 1365.43 1213.66 133.30 o 1 -5 0 5279.97 4831.64 157.09 o 3 -5 0 1146.35 1171.14 78.94 o 5 -5 0 14607.60 13660.13 348.64 o 7 -5 0 4384.70 3745.66 228.25 o 9 -5 0 4649.18 4704.73 164.68 o 11 -5 0 4472.46 4576.91 182.13 o 13 -5 0 58.84 26.85 52.14 o 15 -5 0 4810.08 4556.62 242.68 o 17 -5 0 2329.16 2288.62 232.71 o 19 -5 0 145.90 -0.21 110.68 o 21 -5 0 1087.11 1002.37 149.72 o 23 -5 0 534.68 538.81 99.15 o 0 -4 0 25180.43 25141.26 620.60 o 2 -4 0 1412.52 1597.39 111.46 o 4 -4 0 389.83 321.04 71.90 o 6 -4 0 6662.92 6845.20 258.11 o 8 -4 0 1636.01 1517.48 142.89 o 10 -4 0 717.56 620.41 74.92 o 12 -4 0 10918.36 10674.95 216.26 o 14 -4 0 492.19 491.73 116.08 o 16 -4 0 10332.32 10024.35 407.95 o 18 -4 0 380.04 336.14 59.90 o 20 -4 0 2226.77 2132.77 149.93 o 22 -4 0 136.81 211.47 61.97 o 24 -4 0 1087.32 1149.01 93.63 o 26 -4 0 519.96 350.94 57.71 o 1 -3 0 6787.15 6770.53 116.86 o 3 -3 0 22810.10 22588.52 410.47 o 5 -3 0 436.43 468.23 47.54 o 7 -3 0 12064.47 11643.86 243.85 o 9 -3 0 6667.19 6673.46 205.08 o 11 -3 0 3327.37 3356.92 168.67 o 13 -3 0 11094.64 12098.89 466.60 o 15 -3 0 4839.62 5052.58 268.73 o 17 -3 0 6502.69 6335.11 176.75 o 19 -3 0 4741.23 4720.61 143.05 o 21 -3 0 2914.45 2777.62 112.51 o 23 -3 0 1502.30 1544.37 88.55 o 25 -3 0 1006.64 1130.27 74.71 o 27 -3 0 67.10 47.46 26.83 o 29 -3 0 1027.38 981.99 88.04 o 0 -2 0 14102.05 14074.35 231.81 o 2 -2 0 40926.82 41103.69 402.95 o 4 -2 0 3185.49 3202.17 78.78 o 6 -2 0 9486.34 9828.80 128.18 o 8 -2 0 69373.39 69211.95 672.43 o 10 -2 0 1122.75 1291.59 81.15 o 12 -2 0 2321.96 2764.71 126.76 o 14 -2 0 3120.28 3022.15 166.78 o 16 -2 0 8016.45 7712.81 307.70 o 18 -2 0 8697.33 8857.43 234.26 o 20 -2 0 4075.98 3828.05 151.34 o 22 -2 0 59.54 89.45 46.59 o 24 -2 0 7035.59 6962.94 219.25 o 26 -2 0 112.13 190.19 39.60 o 28 -2 0 767.56 897.89 57.38 o 30 -2 0 9.69 -16.21 30.23 o 1 -1 0 30932.11 30923.66 293.26 o 3 -1 0 29077.52 29403.62 311.27 o 5 -1 0 33089.19 33799.54 330.08 o 7 -1 0 1569.23 1597.05 50.01 o 9 -1 0 17016.07 17896.89 232.77 o 11 -1 0 12686.26 12676.32 241.49 o 13 -1 0 7536.81 7970.94 219.36 o 15 -1 0 3153.20 3144.79 197.96 o 17 -1 0 1657.51 1557.15 124.16 o 19 -1 0 1940.67 1782.60 83.16 o 21 -1 0 6098.79 5769.89 174.03 o 23 -1 0 1037.50 1062.05 84.69 o 25 -1 0 248.37 253.74 55.15 o 27 -1 0 1310.82 1520.67 97.59 o 29 -1 0 1190.26 1375.75 74.08 o 31 -1 0 317.52 398.53 53.09 o 2 0 0 10629.68 7522.49 155.48 o 4 0 0 15224.83 15003.29 193.25 o 6 0 0 29618.05 31180.84 368.66 o 8 0 0 23674.13 23601.38 288.85 o 10 0 0 47750.26 48904.78 585.12 o 12 0 0 1246.86 1239.46 103.39 o 14 0 0 4.18 -19.09 62.62 o 16 0 0 31161.69 30340.04 547.20 o 18 0 0 209.86 253.41 64.98 o 20 0 0 495.36 395.19 48.88 o 22 0 0 1394.11 1353.50 82.77 o 24 0 0 1210.71 1129.02 84.69 o 26 0 0 1014.40 900.18 75.41 o 28 0 0 166.37 212.83 48.04 o 30 0 0 66.90 40.70 35.61 o 1 1 0 33431.24 32928.58 1449.86 o 3 1 0 25677.19 26017.75 299.60 o 5 1 0 36769.97 37797.56 432.68 o 7 1 0 2263.33 2282.69 91.10 o 9 1 0 15789.73 16366.50 243.75 o 11 1 0 13970.61 13986.88 285.03 o 13 1 0 6694.86 7151.14 187.43 o 15 1 0 2851.93 2925.00 152.77 o 17 1 0 1908.32 1726.95 121.53 o 19 1 0 2082.52 1912.31 85.75 o 21 1 0 7233.51 6758.19 204.99 o 23 1 0 893.52 945.25 72.77 o 25 1 0 449.79 356.86 47.81 o 27 1 0 1242.36 1361.48 92.66 o 29 1 0 1079.35 1190.11 106.62 o 31 1 0 233.53 154.53 53.60 o 0 2 0 13566.50 13530.98 188.46 o 2 2 0 41079.86 41309.42 798.42 o 4 2 0 2408.44 2387.51 45.60 o 6 2 0 9170.40 9942.08 138.39 o 8 2 0 67601.47 65844.05 638.08 o 10 2 0 1103.01 1106.37 69.51 o 12 2 0 2072.47 2052.64 88.22 o 14 2 0 3127.60 3089.26 112.70 o 16 2 0 9497.35 9316.71 334.57 o 18 2 0 8468.00 8053.69 195.92 o 20 2 0 4218.85 3715.17 195.97 o 22 2 0 33.93 7.94 79.98 o 24 2 0 6820.76 6638.47 231.70 o 26 2 0 137.10 150.70 49.47 o 28 2 0 679.45 672.94 83.19 o 30 2 0 14.35 46.61 90.17 o 1 3 0 5499.40 5532.22 147.39 o 3 3 0 25373.06 25777.97 398.23 o 5 3 0 463.93 546.56 44.83 o 7 3 0 9695.39 9578.87 173.19 o 9 3 0 5028.39 4950.26 129.15 o 11 3 0 3416.91 3198.44 120.95 o 13 3 0 11832.04 11616.64 310.99 o 15 3 0 5248.31 4300.67 299.74 o 17 3 0 6446.50 6272.68 190.32 o 19 3 0 4932.63 4794.75 174.18 o 21 3 0 2893.51 2686.41 170.42 o 23 3 0 1237.41 1125.70 117.71 o 25 3 0 1027.18 1117.82 109.82 o 27 3 0 102.15 28.35 42.18 o 0 4 0 24093.71 23215.46 514.95 o 2 4 0 1403.73 1446.32 94.81 o 4 4 0 740.81 638.52 62.37 o 6 4 0 6268.76 6193.51 183.56 o 8 4 0 1770.49 1720.45 107.34 o 10 4 0 686.58 730.96 101.85 o 12 4 0 10817.17 10399.05 1287.63 o 16 4 0 9962.94 9583.96 404.47 o 18 4 0 414.66 445.78 105.58 o 20 4 0 1981.12 1834.81 150.06 o 22 4 0 139.15 142.93 80.92 o 24 4 0 1261.85 1393.62 123.70 o 26 4 0 534.67 565.93 62.19 o 1 5 0 4733.27 4757.07 334.75 o 3 5 0 1260.91 1333.82 132.20 o 17 5 0 1844.31 1974.15 258.55 o 19 5 0 204.96 206.87 124.94 o 21 5 0 1163.01 1508.40 125.26 o 23 5 0 542.82 682.97 77.24 o 20 6 0 1285.21 1363.42 174.96 o 2 -8 1 1191.17 942.85 268.38 o 4 -8 1 120.89 257.89 99.86 o -15 -7 1 499.10 313.20 85.39 o -13 -7 1 612.57 463.03 298.18 o -11 -7 1 131.32 72.34 62.88 o -9 -7 1 133.82 154.81 66.69 o -7 -7 1 1078.54 1363.18 139.68 o -5 -7 1 1545.55 1950.62 134.00 o -3 -7 1 852.44 1057.25 123.78 o -1 -7 1 715.03 820.63 114.51 o 1 -7 1 3712.02 3951.01 217.18 o 3 -7 1 3582.35 4072.67 242.02 o 5 -7 1 493.21 444.34 98.61 o 7 -7 1 480.86 598.07 106.38 o 9 -7 1 680.29 725.27 109.43 o 11 -7 1 2869.28 3074.23 188.26 o 13 -7 1 174.49 135.15 80.93 o 15 -7 1 482.31 658.21 126.95 o -20 -6 1 740.01 710.38 163.63 o -18 -6 1 1439.68 1569.19 181.82 o -16 -6 1 282.01 176.12 80.92 o -14 -6 1 470.61 348.97 110.36 o -12 -6 1 865.97 871.23 92.92 o -10 -6 1 4450.33 4730.89 210.43 o -8 -6 1 2048.80 2034.04 129.34 o -6 -6 1 5450.44 5877.95 205.22 o -4 -6 1 2566.60 2573.91 144.44 o -2 -6 1 4671.93 4844.81 177.51 o 0 -6 1 696.85 556.38 73.74 o 2 -6 1 5413.08 5054.88 207.61 o 4 -6 1 1200.06 1270.16 101.94 o 6 -6 1 7174.45 7621.53 242.78 o 8 -6 1 1940.74 2106.62 133.17 o 10 -6 1 2136.40 2373.55 133.29 o 12 -6 1 827.10 937.49 97.50 o 14 -6 1 576.29 727.96 89.98 o 16 -6 1 603.08 607.84 107.40 o 18 -6 1 363.54 341.90 119.55 o 20 -6 1 331.20 311.38 73.79 o -23 -5 1 724.10 731.61 160.69 o -21 -5 1 704.92 756.44 135.62 o -19 -5 1 968.90 884.30 162.22 o -17 -5 1 1124.08 1085.96 134.13 o -15 -5 1 964.21 1089.38 126.81 o -13 -5 1 2720.38 2524.99 182.93 o -11 -5 1 390.48 408.87 75.27 o -9 -5 1 4858.19 4866.38 171.81 o -7 -5 1 5279.46 5479.13 167.99 o -5 -5 1 7003.90 6578.16 167.79 o -3 -5 1 5597.58 5537.29 145.29 o -1 -5 1 3355.96 3393.11 131.92 o 1 -5 1 1311.63 1305.10 83.56 o 3 -5 1 4217.37 3964.40 142.93 o 5 -5 1 581.12 540.39 84.38 o 7 -5 1 7942.96 7734.26 211.84 o 9 -5 1 1530.20 1509.56 104.64 o 11 -5 1 1770.93 1848.94 117.14 o 13 -5 1 2549.25 2503.92 138.78 o 15 -5 1 1457.21 1591.38 118.37 o 17 -5 1 1961.81 1981.03 206.31 o 19 -5 1 1471.57 1518.32 188.70 o 21 -5 1 184.79 -23.11 147.45 o 23 -5 1 930.20 1097.86 347.45 o -26 -4 1 586.54 465.86 53.71 o -24 -4 1 508.53 480.59 57.48 o -22 -4 1 821.94 817.39 79.83 o -20 -4 1 632.43 599.62 77.88 o -18 -4 1 5658.70 6214.39 202.37 o -16 -4 1 1599.93 1436.09 146.58 o -14 -4 1 14224.84 13871.98 385.37 o -12 -4 1 3535.92 3620.26 146.43 o -10 -4 1 7598.75 6923.15 576.27 o -8 -4 1 5576.98 5859.05 244.25 o -6 -4 1 6604.69 6656.56 248.43 o -4 -4 1 5945.61 5915.99 191.91 o -2 -4 1 20641.75 20140.22 483.09 o 0 -4 1 11646.21 11638.88 305.41 o 2 -4 1 15710.84 15800.59 340.58 o 4 -4 1 6463.37 6198.48 205.36 o 6 -4 1 5453.79 5552.98 217.00 o 8 -4 1 2252.23 2200.92 148.87 o 10 -4 1 4023.32 3833.58 251.22 o 12 -4 1 4000.42 3878.26 147.09 o 14 -4 1 14255.64 14328.05 324.22 o 16 -4 1 1072.83 1150.07 90.55 o 18 -4 1 5577.21 5555.37 210.66 o 20 -4 1 1119.77 1095.42 92.66 o 22 -4 1 2026.04 1979.66 127.90 o 24 -4 1 858.76 953.13 83.15 o 26 -4 1 277.45 148.27 47.17 o -29 -3 1 136.30 72.93 32.37 o -27 -3 1 1101.25 1234.94 81.42 o -25 -3 1 731.59 777.09 68.73 o -23 -3 1 1835.23 1685.66 87.21 o -21 -3 1 1063.61 1030.23 80.45 o -19 -3 1 5373.52 5152.91 159.33 o -17 -3 1 6171.63 6179.20 228.82 o -15 -3 1 5473.82 5196.87 427.05 o -13 -3 1 2713.35 2461.70 218.03 o -11 -3 1 18441.55 19688.72 428.15 o -9 -3 1 21319.68 20956.60 362.23 o -7 -3 1 7141.05 7067.44 171.72 o -5 -3 1 10265.26 11048.22 222.64 o -3 -3 1 14443.90 14848.92 252.00 o -1 -3 1 30686.79 29313.99 367.18 o 1 -3 1 1433.75 1377.08 54.71 o 3 -3 1 228.66 287.62 40.53 o 5 -3 1 11411.82 11344.04 206.44 o 7 -3 1 15704.65 15314.94 291.90 o 9 -3 1 4119.41 4379.56 168.37 o 11 -3 1 557.21 654.42 76.36 o 13 -3 1 7694.08 7973.85 386.90 o 15 -3 1 16090.49 15952.80 386.69 o 17 -3 1 1158.41 1153.58 70.13 o 19 -3 1 2314.83 2195.37 112.79 o 21 -3 1 1158.52 1090.03 77.81 o 23 -3 1 3278.85 3196.61 122.82 o 25 -3 1 438.64 518.37 53.16 o 27 -3 1 834.65 832.86 54.42 o -30 -2 1 229.99 231.04 40.84 o -28 -2 1 161.88 227.48 36.86 o -26 -2 1 2672.94 2883.18 112.04 o -24 -2 1 1173.09 1014.40 89.38 o -22 -2 1 6784.28 6379.45 212.56 o -20 -2 1 1286.71 1290.44 95.61 o -18 -2 1 4265.29 4115.27 129.96 o -16 -2 1 6036.44 6174.92 304.94 o -14 -2 1 5509.29 5634.68 208.04 o -12 -2 1 7454.25 7744.82 196.45 o -10 -2 1 20080.09 20543.23 272.29 o -8 -2 1 9099.55 8977.25 141.47 o -6 -2 1 49446.18 48446.58 507.97 o -4 -2 1 11617.21 11966.73 156.02 o -2 -2 1 22874.80 23310.54 238.06 o 0 -2 1 6273.89 6570.87 108.50 o 2 -2 1 3264.94 3403.04 69.31 o 4 -2 1 11099.48 11434.03 162.59 o 6 -2 1 40428.82 40542.33 424.13 o 8 -2 1 22080.84 24571.18 329.63 o 10 -2 1 32156.15 33774.60 480.72 o 12 -2 1 2102.20 2256.93 125.31 o 14 -2 1 5089.70 5335.75 265.37 o 16 -2 1 2779.51 2967.35 207.56 o 18 -2 1 4448.99 4178.36 154.80 o 20 -2 1 3803.36 3441.76 139.03 o 22 -2 1 2974.96 2809.13 116.39 o 24 -2 1 185.36 168.58 43.14 o 26 -2 1 2764.39 2837.00 117.88 o 28 -2 1 186.99 249.20 39.35 o 30 -2 1 266.23 276.28 41.67 o -31 -1 1 328.27 277.02 79.56 o -29 -1 1 1021.67 1009.04 65.97 o -27 -1 1 1864.60 1933.72 112.71 o -25 -1 1 4775.77 4745.76 193.22 o -23 -1 1 334.94 226.35 43.05 o -21 -1 1 383.03 460.82 55.36 o -19 -1 1 5758.54 5645.91 147.93 o -17 -1 1 11954.56 11515.05 364.21 o -15 -1 1 2455.83 2731.38 147.20 o -13 -1 1 712.37 803.80 66.92 o -11 -1 1 15592.51 16171.44 238.54 o -9 -1 1 43747.66 44403.91 445.75 o -7 -1 1 1956.50 2073.76 60.67 o -5 -1 1 10841.29 11122.15 162.26 o -3 -1 1 37639.56 38556.74 337.34 o -1 -1 1 22138.67 23630.56 236.31 o 1 -1 1 22912.79 22677.52 229.51 o 3 -1 1 12251.75 12480.44 137.43 o 5 -1 1 65107.58 64461.86 600.76 o 7 -1 1 66621.27 68525.45 748.04 o 9 -1 1 15596.36 16866.93 337.06 o 11 -1 1 1715.58 1656.99 103.82 o 13 -1 1 15808.87 16655.13 416.48 o 15 -1 1 23119.54 22977.92 496.30 o 17 -1 1 391.87 459.54 76.76 o 19 -1 1 1965.67 2018.97 104.98 o 21 -1 1 2729.25 2550.76 149.02 o 23 -1 1 4308.39 4252.58 162.11 o 25 -1 1 610.36 606.33 67.07 o 27 -1 1 1055.83 1178.40 85.57 o 29 -1 1 1191.27 1168.31 66.25 o -30 0 1 2430.93 2953.23 142.07 o -28 0 1 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4709.13 4904.54 157.12 o -23 1 1 672.60 571.51 58.51 o -21 1 1 207.97 193.69 39.43 o -19 1 1 6537.34 6323.96 163.73 o -17 1 1 11128.84 11049.38 280.83 o -15 1 1 1861.68 2078.23 107.45 o -13 1 1 406.35 442.86 45.04 o -11 1 1 14221.33 14566.77 213.87 o -9 1 1 47707.20 48973.53 498.97 o -7 1 1 2936.54 3089.52 71.67 o -5 1 1 8509.50 8522.59 150.91 o -3 1 1 32941.00 32986.57 327.74 o -1 1 1 26012.15 27293.76 343.79 o 1 1 1 21904.22 22143.83 263.45 o 3 1 1 16732.97 17443.43 202.14 o 5 1 1 62755.44 59219.68 638.47 o 7 1 1 68167.54 68926.26 754.11 o 9 1 1 17232.83 17762.61 448.36 o 11 1 1 627.66 422.29 62.92 o 13 1 1 16102.75 15717.43 496.69 o 15 1 1 22612.31 21497.89 574.34 o 17 1 1 253.34 213.53 66.00 o 19 1 1 2810.70 2774.55 129.47 o 21 1 1 2748.29 2454.87 126.70 o 23 1 1 5356.72 5253.63 166.26 o 25 1 1 728.35 710.35 69.31 o 27 1 1 684.48 646.31 66.29 o 29 1 1 1148.97 1275.48 105.10 o -30 2 1 294.15 341.68 136.42 o -28 2 1 161.27 212.28 66.49 o -26 2 1 2306.35 2613.72 145.54 o -24 2 1 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