# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_ag _shelx_title ' CI6401R C12 H13 AG N2 O5' _shelx_refln_list_code 4 _shelx_F_calc_maximum 488.00 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _cell_length_a 17.8480 _cell_length_b 16.8632 _cell_length_c 9.4846 _cell_angle_alpha 90.000 _cell_angle_beta 108.789 _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 4 0 0 264.13 1574.24 293.11 o 6 0 0 33960.51 33599.99 355.19 o 8 0 0 90486.66 86626.18 1440.33 o 10 0 0 8027.74 8014.60 273.63 o 12 0 0 4305.45 4056.00 281.66 o 14 0 0 24496.14 23885.62 613.99 o 16 0 0 9843.87 9149.98 385.13 o 18 0 0 208.19 335.28 254.12 o 20 0 0 2098.29 2978.47 326.40 o 3 1 0 266.89 349.10 32.00 o 5 1 0 11951.50 12360.83 133.25 o 7 1 0 65.38 183.98 76.98 o 9 1 0 1719.91 1709.47 115.87 o 11 1 0 273.36 302.40 94.61 o 13 1 0 3969.20 4061.47 192.48 o 15 1 0 210.77 400.23 141.53 o 17 1 0 0.43 229.87 162.27 o 19 1 0 176.83 724.98 222.24 o 2 2 0 27775.71 29717.17 221.46 o 4 2 0 270.56 791.92 75.52 o 6 2 0 45308.34 42365.54 358.78 o 8 2 0 41019.32 40198.45 669.26 o 10 2 0 17861.03 17405.22 404.64 o 12 2 0 124.04 528.66 129.39 o 14 2 0 15878.07 16217.03 420.54 o 16 2 0 13760.76 13879.83 328.50 o 18 2 0 1028.90 1019.10 154.63 o 1 3 0 6045.73 4885.97 70.47 o 3 3 0 12458.20 14812.91 263.49 o 5 3 0 1018.07 1255.14 57.65 o 7 3 0 103.95 278.04 72.18 o 9 3 0 2801.51 2933.79 290.62 o 11 3 0 8672.63 8884.95 384.97 o 13 3 0 7431.54 7911.40 713.71 o 15 3 0 214.51 411.09 149.21 o 17 3 0 264.89 633.58 146.95 o 19 3 0 4877.34 4824.29 258.66 o 0 4 0 238141.16 250076.16 5654.09 o 2 4 0 5446.70 5391.55 229.25 o 4 4 0 7276.94 6537.66 134.22 o 6 4 0 7125.55 6778.60 140.04 o 8 4 0 69385.40 69263.87 1138.26 o 10 4 0 18187.21 18696.48 371.86 o 12 4 0 107.28 281.49 172.01 o 14 4 0 14533.91 15614.95 345.47 o 16 4 0 6930.18 7098.78 269.66 o 18 4 0 910.70 1036.98 219.45 o 1 5 0 1498.37 1547.93 84.48 o 3 5 0 6358.21 5606.54 99.37 o 5 5 0 23780.05 24102.79 232.05 o 7 5 0 150.47 363.55 108.52 o 9 5 0 3060.21 3104.76 206.16 o 11 5 0 1624.71 1893.07 151.75 o 13 5 0 13473.79 13758.24 343.57 o 15 5 0 460.68 561.61 154.70 o 17 5 0 899.41 837.58 147.37 o 19 5 0 6686.62 6444.50 297.34 o 0 6 0 29817.94 27970.85 349.59 o 2 6 0 105274.91 107449.65 666.75 o 4 6 0 658.94 848.95 62.79 o 6 6 0 15879.75 14019.60 218.61 o 8 6 0 24807.08 23893.36 338.41 o 10 6 0 4798.78 4808.09 263.09 o 12 6 0 3768.05 4058.96 269.71 o 14 6 0 15282.21 14690.77 318.00 o 16 6 0 5754.07 5791.14 260.72 o 18 6 0 571.08 446.23 141.32 o 1 7 0 9987.48 9054.11 198.38 o 3 7 0 37150.89 38160.95 475.76 o 5 7 0 10725.40 10296.35 209.44 o 7 7 0 1176.24 1074.50 151.33 o 9 7 0 3047.22 2953.78 161.10 o 11 7 0 16648.39 16480.53 475.06 o 13 7 0 3889.55 3489.03 215.28 o 15 7 0 74.34 1246.02 287.09 o 17 7 0 1522.75 1954.52 208.17 o 0 8 0 17193.96 18518.63 379.52 o 2 8 0 4074.89 3829.11 108.04 o 4 8 0 437.26 482.23 109.62 o 6 8 0 2566.28 3597.12 135.59 o 8 8 0 13461.47 14017.62 366.62 o 10 8 0 4925.88 4702.27 194.47 o 12 8 0 920.76 1661.93 380.92 o 14 8 0 7979.02 7278.30 237.95 o 16 8 0 3908.10 4060.73 232.10 o 18 8 0 1708.29 1302.85 176.10 o 1 9 0 2997.57 2843.30 167.48 o 3 9 0 23109.98 21257.84 286.27 o 5 9 0 25581.72 24528.70 337.94 o 7 9 0 103.66 549.52 133.89 o 9 9 0 10054.66 9592.58 256.62 o 11 9 0 14428.59 14602.05 450.35 o 13 9 0 4140.81 3562.24 197.21 o 15 9 0 1011.46 1164.57 189.36 o 17 9 0 2023.57 1661.35 181.99 o 0 10 0 7274.37 6811.42 269.10 o 2 10 0 10157.40 10470.27 201.92 o 4 10 0 629.70 601.82 76.00 o 6 10 0 6138.05 5727.30 210.30 o 8 10 0 10104.23 10100.23 264.76 o 10 10 0 4500.35 4639.51 296.74 o 12 10 0 24.84 380.16 147.85 o 14 10 0 1579.54 1577.74 165.43 o 16 10 0 472.06 590.45 127.71 o 1 11 0 3589.77 3764.61 295.14 o 3 11 0 19292.50 18807.05 322.16 o 5 11 0 12046.00 11999.01 326.64 o 7 11 0 5088.89 5222.26 214.34 o 9 11 0 2427.20 2688.79 193.01 o 11 11 0 13159.00 12457.77 302.61 o 13 11 0 309.39 527.53 112.64 o 15 11 0 2082.04 1872.94 225.27 o 0 12 0 32354.96 33700.75 1796.73 o 2 12 0 252.20 669.40 127.01 o 4 12 0 37.92 350.22 189.88 o 6 12 0 743.80 944.99 137.03 o 8 12 0 3874.59 3938.65 538.77 o 10 12 0 610.69 681.89 184.71 o 12 12 0 499.75 878.73 169.60 o 14 12 0 782.84 605.75 142.70 o 16 12 0 161.72 429.49 224.80 o 1 13 0 899.55 1069.96 172.38 o 3 13 0 16527.89 15999.72 314.52 o 5 13 0 15461.32 16170.65 580.84 o 7 13 0 649.12 561.15 100.04 o 9 13 0 5154.22 5162.48 517.43 o 11 13 0 10740.36 10461.49 437.70 o 13 13 0 1225.28 2385.76 567.29 o 15 13 0 349.22 669.36 182.90 o 0 14 0 13551.68 13823.72 493.79 o 2 14 0 1.00 584.17 258.59 o 4 14 0 1146.26 1256.13 199.11 o 6 14 0 47.46 381.95 299.43 o 8 14 0 19.12 0.14 131.80 o 10 14 0 83.39 988.48 194.52 o 12 14 0 127.11 240.22 148.32 o 14 14 0 226.66 513.70 208.99 o 1 15 0 857.90 967.50 137.94 o 3 15 0 6698.32 6590.61 251.40 o 5 15 0 4130.23 4015.81 215.80 o 7 15 0 794.93 1049.95 355.11 o 9 15 0 4979.04 6088.10 498.80 o 11 15 0 9030.03 9010.88 405.17 o 13 15 0 2678.78 2337.62 349.60 o 0 16 0 12801.82 11527.74 477.06 o 2 16 0 451.84 627.97 177.16 o 4 16 0 1.75 483.98 154.83 o 6 16 0 11.14 451.53 136.51 o 8 16 0 437.34 436.92 133.70 o 10 16 0 59.09 474.72 241.17 o 12 16 0 110.07 714.26 257.16 o 1 17 0 113.61 478.08 139.40 o 3 17 0 4768.76 5083.69 244.09 o 5 17 0 4478.28 4639.85 315.21 o 7 17 0 405.10 542.41 215.66 o 9 17 0 1175.36 831.85 310.04 o 0 18 0 474.90 448.31 144.62 o 2 18 0 852.70 736.98 175.00 o 4 18 0 267.81 750.91 203.07 o 6 18 0 187.53 404.33 226.32 o 8 18 0 6.51 827.04 253.17 o 1 19 0 1050.73 905.31 236.00 o 3 19 0 3303.20 3971.01 411.69 o 5 19 0 2782.77 2998.02 279.97 o 0 20 0 422.06 1848.68 545.23 o -19 1 1 10193.01 12121.45 1382.79 o -17 1 1 16476.34 16822.70 378.62 o -15 1 1 5190.23 5215.30 228.28 o -13 1 1 2397.84 2557.02 168.62 o -11 1 1 27043.76 26259.68 456.20 o -9 1 1 118387.05 119241.86 1094.85 o -7 1 1 6498.86 6349.20 119.98 o -5 1 1 38615.62 41064.52 1155.71 o 1 1 1 6347.76 6672.22 69.00 o 3 1 1 9642.51 11052.62 139.44 o 5 1 1 31011.23 29613.50 273.11 o 7 1 1 21196.70 20090.37 342.62 o 11 1 1 42549.53 41818.91 635.83 o 13 1 1 20401.76 19430.87 465.04 o 15 1 1 5975.74 7327.11 830.79 o 17 1 1 590.39 795.08 164.27 o 19 1 1 5317.50 6046.60 554.54 o -20 2 1 59.41 878.39 344.53 o -18 2 1 423.03 534.67 121.52 o -16 2 1 184.10 556.16 167.62 o -14 2 1 180.89 701.76 191.89 o -12 2 1 722.77 675.91 125.03 o -10 2 1 322.22 320.63 104.34 o -8 2 1 179.20 168.43 108.22 o -6 2 1 5118.18 5106.57 113.55 o -4 2 1 2456.43 3324.19 75.67 o -2 2 1 83.49 6.51 48.04 o 0 2 1 5413.01 5357.23 60.59 o 2 2 1 10804.57 11835.80 207.16 o 4 2 1 20061.93 19055.09 185.10 o 6 2 1 254.62 398.36 76.28 o 8 2 1 3797.99 3471.76 158.68 o 10 2 1 1018.04 1212.44 154.28 o 12 2 1 66.23 422.73 201.96 o 14 2 1 17.60 280.39 207.96 o 16 2 1 5.69 817.53 192.19 o 18 2 1 562.51 618.27 166.54 o -19 3 1 9516.20 8900.45 306.91 o -17 3 1 12396.80 12207.08 307.35 o -15 3 1 80.31 305.23 172.39 o -13 3 1 4408.13 4227.04 203.79 o -11 3 1 26279.70 25707.91 366.35 o -9 3 1 74042.52 75042.28 771.27 o -7 3 1 7288.57 7026.08 138.71 o -5 3 1 70.90 177.13 73.11 o -3 3 1 2210.71 3052.72 190.98 o -1 3 1 7006.01 6915.55 83.89 o 1 3 1 468.38 865.49 105.08 o 3 3 1 4866.60 4230.08 86.00 o 5 3 1 53496.79 51169.72 442.30 o 7 3 1 35442.16 35476.59 599.43 o 9 3 1 2559.44 2426.84 143.83 o 11 3 1 20230.31 20547.57 668.27 o 13 3 1 20106.05 19825.98 411.71 o 15 3 1 5944.61 6334.69 657.20 o 17 3 1 941.44 981.42 151.84 o 19 3 1 5938.05 6526.97 577.46 o -20 4 1 829.58 992.65 199.89 o -18 4 1 347.87 569.26 169.02 o -16 4 1 132.30 284.65 154.54 o -14 4 1 1613.36 1599.53 162.10 o -12 4 1 904.72 1406.97 146.55 o -10 4 1 236.84 413.83 137.03 o -8 4 1 3005.54 3233.22 108.49 o -6 4 1 5545.09 5386.24 99.88 o -4 4 1 2938.81 2692.21 65.44 o -2 4 1 500.30 671.03 94.79 o 0 4 1 17763.55 18774.39 287.29 o 2 4 1 2275.09 1967.41 74.92 o 4 4 1 16192.36 16790.73 172.78 o 6 4 1 1522.27 1299.95 85.88 o 8 4 1 4080.17 4172.59 167.56 o 10 4 1 2426.91 2431.33 150.40 o 12 4 1 401.77 695.58 279.04 o 14 4 1 414.93 457.19 146.46 o 16 4 1 563.43 896.69 158.17 o 18 4 1 86.60 596.68 177.95 o -19 5 1 4448.83 3691.26 448.51 o -17 5 1 11232.94 10824.74 352.26 o -15 5 1 26.33 670.35 181.22 o -13 5 1 801.72 974.28 147.38 o -11 5 1 38732.08 38098.99 513.48 o -9 5 1 52765.08 50704.25 495.51 o -7 5 1 10837.85 11021.19 191.22 o -5 5 1 14900.83 14282.59 238.45 o -3 5 1 170329.97 167464.44 1247.62 o -1 5 1 89219.85 86628.84 674.86 o 1 5 1 2220.63 2081.26 67.14 o 3 5 1 52359.88 51580.42 397.41 o 5 5 1 66652.09 66348.88 814.86 o 7 5 1 15250.08 14467.07 245.99 o 9 5 1 52.93 237.47 136.38 o 11 5 1 24136.52 24354.02 531.45 o 13 5 1 12237.97 12161.07 320.44 o 15 5 1 873.17 582.06 121.00 o 17 5 1 99.29 536.84 192.98 o -18 6 1 39.17 342.31 187.21 o -16 6 1 3.36 436.26 197.54 o -14 6 1 1935.29 1743.45 142.56 o -12 6 1 3189.11 3053.82 170.34 o -10 6 1 277.91 407.30 122.35 o -8 6 1 9211.25 8751.35 204.19 o -6 6 1 17400.15 17560.50 204.27 o -4 6 1 3843.41 4047.80 86.56 o -2 6 1 82.64 240.31 57.04 o 0 6 1 6503.45 6365.89 107.96 o 2 6 1 33821.28 33554.34 373.32 o 4 6 1 16667.41 15438.23 228.76 o 6 6 1 230.42 363.65 96.35 o 8 6 1 5225.50 5327.70 195.88 o 10 6 1 5463.05 5752.27 218.61 o 12 6 1 299.75 1012.77 207.04 o 14 6 1 329.24 530.47 117.53 o 16 6 1 2211.98 2020.71 229.62 o 18 6 1 366.98 543.41 160.48 o -19 7 1 4631.16 3957.77 234.40 o -17 7 1 11013.66 10173.13 494.14 o -15 7 1 92.92 488.86 134.64 o -13 7 1 30.56 796.65 180.90 o -11 7 1 14083.49 13564.91 286.09 o -9 7 1 26040.88 25275.24 375.16 o -7 7 1 333.33 339.90 57.80 o -5 7 1 3290.43 3026.19 105.65 o -3 7 1 70261.75 70287.60 563.37 o -1 7 1 54361.56 54161.16 465.72 o 1 7 1 3823.56 3787.80 130.17 o 3 7 1 5440.06 5463.86 131.72 o 5 7 1 44533.24 43276.25 456.21 o 7 7 1 3245.46 2802.21 227.70 o 9 7 1 737.47 946.10 161.95 o 11 7 1 13761.77 13280.91 304.51 o 13 7 1 17251.25 16298.92 433.02 o 15 7 1 1609.13 1728.36 188.58 o 17 7 1 525.20 643.28 157.68 o -18 8 1 585.34 608.98 167.64 o -16 8 1 1981.93 1689.57 174.91 o -14 8 1 12116.46 12018.40 530.91 o -12 8 1 8779.51 8345.43 272.29 o -10 8 1 508.56 574.88 101.26 o -8 8 1 9378.35 9476.99 187.64 o -6 8 1 15720.39 14981.68 220.34 o -4 8 1 8928.72 8707.80 287.51 o -2 8 1 716.24 694.13 77.88 o 0 8 1 31575.18 30395.76 402.84 o 2 8 1 16544.21 15966.11 228.64 o 4 8 1 2509.75 2656.57 222.39 o 6 8 1 2974.13 3494.92 189.47 o 8 8 1 12805.46 12476.96 409.18 o 10 8 1 10960.10 11009.73 323.28 o 12 8 1 1521.52 1381.86 159.02 o 14 8 1 2351.76 1994.33 204.60 o 16 8 1 2814.61 2966.05 252.26 o -17 9 1 5795.73 5544.36 250.59 o -15 9 1 863.75 684.16 124.11 o -13 9 1 804.97 869.57 121.11 o -11 9 1 15890.27 16165.59 320.56 o -9 9 1 7778.80 8190.76 366.20 o -7 9 1 2601.10 2467.48 124.42 o -5 9 1 21.96 283.44 111.85 o -3 9 1 23310.35 23351.51 428.21 o -1 9 1 7335.15 7193.00 168.51 o 1 9 1 715.86 545.32 67.69 o 3 9 1 10325.22 10514.42 241.67 o 5 9 1 12896.54 13247.79 308.76 o 7 9 1 6435.77 6617.65 452.75 o 9 9 1 1113.61 1168.20 161.50 o 11 9 1 5684.64 5079.67 259.27 o 13 9 1 7431.20 6873.03 495.19 o 15 9 1 841.67 536.95 116.74 o 17 9 1 107.13 623.05 196.77 o -16 10 1 5037.63 4551.04 248.21 o -14 10 1 9809.99 10052.52 637.17 o -12 10 1 9665.63 9498.05 317.31 o -10 10 1 55.86 568.35 139.69 o -8 10 1 7144.33 7114.46 308.11 o -6 10 1 16212.09 15785.07 411.60 o -4 10 1 2283.61 2339.91 112.79 o -2 10 1 960.43 793.01 79.43 o 0 10 1 8742.29 8437.82 184.15 o 2 10 1 29403.52 28710.64 416.32 o 4 10 1 137.68 1498.18 667.59 o 6 10 1 328.98 449.12 119.53 o 8 10 1 9915.97 9906.90 275.03 o 10 10 1 8829.62 9050.40 406.29 o 12 10 1 1433.52 1373.28 199.86 o 14 10 1 590.01 705.07 146.60 o 16 10 1 6504.09 5757.23 471.68 o -17 11 1 2842.32 3086.97 375.03 o -15 11 1 30.40 401.19 150.16 o -13 11 1 248.76 429.60 253.85 o -11 11 1 6463.63 5900.38 212.87 o -9 11 1 19507.34 19450.84 381.10 o -7 11 1 767.45 819.38 197.24 o -5 11 1 1286.24 1292.46 199.27 o -3 11 1 10334.60 10273.43 208.83 o -1 11 1 7993.16 8169.32 191.07 o 1 11 1 527.57 406.08 85.42 o 3 11 1 5052.07 5387.72 217.87 o 5 11 1 14616.48 14637.83 324.76 o 7 11 1 1215.33 1305.01 219.81 o 9 11 1 200.01 518.14 178.85 o 11 11 1 2299.35 2901.01 271.45 o 13 11 1 2486.61 3098.42 284.47 o 15 11 1 23.08 448.85 152.65 o -16 12 1 3857.79 4679.80 892.82 o -14 12 1 10155.47 8840.43 572.57 o -12 12 1 3610.08 3414.03 311.19 o -10 12 1 165.39 353.67 235.61 o -8 12 1 9721.68 9582.30 265.48 o -6 12 1 15275.08 14175.27 366.73 o -4 12 1 9383.62 9289.77 208.32 o -2 12 1 136.86 531.61 115.04 o 0 12 1 26041.66 26582.25 416.58 o 2 12 1 22784.43 23211.51 475.98 o 4 12 1 3036.13 3142.79 194.36 o 6 12 1 176.41 505.88 117.32 o 8 12 1 6100.80 6346.55 297.34 o 10 12 1 7994.38 8010.03 294.86 o 12 12 1 1208.31 993.55 155.51 o 14 12 1 3055.02 3375.35 373.24 o -15 13 1 297.74 959.39 340.44 o -13 13 1 87.15 395.18 231.16 o -11 13 1 519.79 351.24 200.73 o -9 13 1 1298.56 1024.13 124.69 o -7 13 1 257.74 610.79 136.69 o -5 13 1 295.83 1054.62 190.77 o -3 13 1 347.98 775.11 125.63 o -1 13 1 179.75 572.76 178.74 o 1 13 1 362.79 423.74 108.13 o 3 13 1 139.12 333.94 116.77 o 5 13 1 457.28 715.78 139.55 o 7 13 1 342.35 586.47 148.21 o 9 13 1 4.91 718.49 201.55 o 11 13 1 4764.04 4560.94 238.60 o 13 13 1 1592.70 1425.95 186.93 o -14 14 1 7501.27 7234.93 380.34 o -12 14 1 7705.55 7560.22 380.55 o -10 14 1 8.36 2761.90 912.58 o -8 14 1 5589.29 6097.33 688.70 o -6 14 1 15891.37 15632.54 349.61 o -4 14 1 4380.52 4046.14 270.49 o -2 14 1 591.99 405.24 92.30 o 0 14 1 14854.34 15211.60 564.83 o 2 14 1 27601.58 28194.77 464.28 o 4 14 1 168.07 139.28 390.49 o 6 14 1 2638.89 3548.01 1507.59 o 8 14 1 10555.51 10959.18 329.34 o 10 14 1 7139.66 7549.93 658.01 o 12 14 1 438.84 475.44 171.83 o -13 15 1 227.19 748.41 221.53 o -11 15 1 67.35 639.91 248.91 o -9 15 1 3330.49 3288.17 380.48 o -7 15 1 509.09 527.05 114.95 o -5 15 1 744.61 400.90 138.18 o -3 15 1 554.30 834.65 131.85 o -1 15 1 30.94 561.47 172.43 o 1 15 1 0.48 453.19 192.55 o 3 15 1 879.12 1015.85 135.28 o 5 15 1 11.47 397.55 261.29 o 7 15 1 40.62 341.34 184.32 o 9 15 1 4.79 552.23 194.10 o 11 15 1 438.10 428.00 107.79 o -12 16 1 1391.29 1927.47 443.63 o -10 16 1 82.29 2523.98 1443.56 o -8 16 1 4037.08 3666.95 322.23 o -6 16 1 6999.84 7074.36 291.98 o -4 16 1 4135.13 4529.02 248.69 o -2 16 1 32.43 435.30 161.66 o 0 16 1 15367.11 14028.62 461.09 o 2 16 1 11091.45 12460.15 429.00 o 4 16 1 3379.68 4860.32 786.29 o 6 16 1 446.79 2028.03 380.23 o 8 16 1 3990.62 4280.72 244.80 o 10 16 1 5630.88 5112.65 267.31 o -11 17 1 85.47 438.42 226.81 o -9 17 1 759.62 795.82 257.66 o -7 17 1 242.00 702.68 195.38 o -5 17 1 62.48 938.25 226.62 o -3 17 1 572.69 517.89 127.67 o -1 17 1 523.93 589.17 133.04 o 1 17 1 90.79 440.59 195.75 o 3 17 1 59.28 616.28 188.37 o 5 17 1 236.07 637.69 161.71 o 7 17 1 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