data_I _shelx_title ' clsi107_0m_b.res in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2124.59 _exptl_crystal_F_000 4096.00 _reflns_d_resolution_high 0.6489 loop_ _space_group_symop_operation_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 21.9761 _cell_length_b 13.9179 _cell_length_c 16.2090 _cell_angle_alpha 90.000 _cell_angle_beta 111.189 _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 2 0 0 1502126.42 1495121.01 26427.57 o 4 0 0 2986.75 3468.59 103.18 o 6 0 0 182699.10 188161.04 1421.00 o 8 0 0 307886.97 304731.41 2279.37 o 10 0 0 721166.90 710405.70 5155.86 o 12 0 0 1678371.57 1670250.39 13681.57 o 14 0 0 349.06 651.44 141.84 o 16 0 0 130335.33 130937.77 1475.80 o 18 0 0 21195.08 21036.60 518.60 o 20 0 0 103864.49 106861.73 1290.51 o 22 0 0 91666.53 91778.11 1316.56 o 24 0 0 7644.89 8123.50 428.44 o 26 0 0 84535.95 82549.28 1394.48 o 28 0 0 39649.07 39546.71 1093.90 o 30 0 0 1045.29 1204.68 698.07 o 3 1 0 111.94 455.75 28.95 o 5 1 0 229.08 535.00 41.75 o 7 1 0 76292.60 75774.52 478.19 o 9 1 0 166879.41 162167.74 948.18 o 11 1 0 307684.35 301756.38 1733.20 o 13 1 0 145627.89 145841.69 971.92 o 15 1 0 4596.87 4903.50 152.14 o 17 1 0 6885.66 7401.18 204.55 o 19 1 0 173548.17 173017.89 1313.10 o 21 1 0 246231.59 246576.41 1864.25 o 23 1 0 108548.61 107640.91 996.20 o 25 1 0 432.45 775.47 199.60 o 27 1 0 16312.99 16488.56 535.67 o 29 1 0 164.79 280.17 308.32 o 31 1 0 60861.72 60169.05 1442.90 o 0 2 0 21063.57 23257.36 166.21 o 2 2 0 62336.25 64721.31 339.74 o 4 2 0 265407.05 271833.83 1411.28 o 6 2 0 107716.30 111778.40 634.17 o 8 2 0 2825.42 2994.15 76.63 o 10 2 0 1863.19 2071.53 76.18 o 12 2 0 6533.52 6470.50 131.95 o 14 2 0 25029.73 25323.82 278.79 o 16 2 0 327.12 479.31 100.91 o 18 2 0 22738.91 23418.88 371.91 o 20 2 0 68831.65 67681.03 733.98 o 22 2 0 19086.60 20058.08 425.80 o 24 2 0 3895.97 4059.08 271.94 o 26 2 0 5460.59 5154.03 343.70 o 28 2 0 59505.41 59905.86 1003.70 o 30 2 0 81314.65 82239.17 1373.11 o 1 3 0 41034.12 42192.77 233.26 o 3 3 0 7994.31 8594.29 100.71 o 5 3 0 293338.46 302226.85 1579.71 o 7 3 0 321013.22 318914.94 1738.47 o 9 3 0 131225.32 131209.35 823.99 o 11 3 0 1417.12 1810.23 135.41 o 13 3 0 2115.60 2361.08 95.66 o 15 3 0 202293.42 204123.07 1337.27 o 17 3 0 418696.43 424276.27 2567.10 o 19 3 0 113344.85 113304.93 947.84 o 21 3 0 733.78 1142.42 174.15 o 23 3 0 1134.28 1270.73 219.29 o 25 3 0 56543.86 55035.37 848.33 o 27 3 0 165142.86 166388.43 1793.71 o 29 3 0 44764.25 42339.97 959.02 o 31 3 0 10474.36 10688.82 622.11 o 0 4 0 5586.65 5881.67 126.67 o 2 4 0 34796.86 34098.39 232.61 o 4 4 0 2407612.77 2455523.40 18381.53 o 6 4 0 882418.24 899911.98 4685.98 o 8 4 0 922330.55 958390.19 4766.15 o 10 4 0 30316.63 30122.36 263.99 o 12 4 0 13060.17 13335.58 197.74 o 14 4 0 110894.84 110966.22 787.39 o 16 4 0 428606.87 432075.02 2518.73 o 18 4 0 22186.31 24064.66 364.19 o 20 4 0 584.82 1044.97 168.86 o 22 4 0 56001.89 54404.10 732.18 o 24 4 0 10136.37 10706.01 380.14 o 26 4 0 8226.25 8741.68 533.93 o 28 4 0 11126.47 10978.37 571.75 o 30 4 0 9211.90 9420.61 561.03 o 1 5 0 92739.66 92296.65 558.15 o 3 5 0 573043.38 585202.51 2872.17 o 5 5 0 103323.20 102929.36 634.68 o 7 5 0 46990.56 49056.77 390.54 o 9 5 0 94902.93 97341.78 605.80 o 11 5 0 53391.94 52911.61 431.08 o 13 5 0 345164.98 347743.98 2108.15 o 15 5 0 318710.44 323031.69 1953.33 o 17 5 0 34658.39 35334.65 427.73 o 19 5 0 257.02 471.61 140.77 o 21 5 0 184.98 531.51 187.76 o 23 5 0 46685.28 46332.41 684.11 o 25 5 0 112110.23 111869.61 1359.54 o 27 5 0 66693.66 64582.11 1158.58 o 29 5 0 592.75 -102.73 400.57 o 0 6 0 140109.56 136711.77 1144.01 o 2 6 0 19732.93 19869.69 203.55 o 4 6 0 4483.62 5268.01 96.41 o 6 6 0 8764.57 7880.35 149.75 o 8 6 0 137397.13 135355.72 883.84 o 10 6 0 89731.67 89914.22 644.79 o 12 6 0 3516.82 4101.76 163.65 o 14 6 0 80362.92 81254.92 695.62 o 16 6 0 17882.94 18361.38 324.48 o 18 6 0 43164.97 42948.85 537.01 o 20 6 0 37587.72 37259.29 575.61 o 22 6 0 30937.86 31998.93 570.17 o 24 6 0 219662.18 219568.08 2017.13 o 26 6 0 103776.25 104399.87 1580.99 o 28 6 0 558.89 359.20 388.01 o 30 6 0 12854.04 11965.58 672.86 o 1 7 0 87451.12 88394.55 599.41 o 3 7 0 142993.47 142769.98 860.99 o 5 7 0 16831.47 17099.16 195.88 o 7 7 0 16903.38 17490.27 237.42 o 9 7 0 2616.27 3037.84 142.88 o 11 7 0 135070.95 135080.45 916.43 o 13 7 0 296253.47 294583.81 1935.34 o 15 7 0 70206.08 70043.54 699.77 o 17 7 0 245.80 198.83 145.75 o 19 7 0 1082.43 1154.34 192.24 o 21 7 0 65596.31 65903.80 809.52 o 23 7 0 98534.79 98783.04 1076.50 o 25 7 0 23152.78 21698.75 724.73 o 27 7 0 328.68 205.39 327.37 o 29 7 0 507.54 542.65 459.49 o 0 8 0 586251.74 581008.44 4549.86 o 2 8 0 92935.48 91155.36 668.39 o 4 8 0 134542.87 133430.11 844.15 o 6 8 0 16662.71 16680.90 205.59 o 8 8 0 73023.78 71464.78 594.29 o 10 8 0 83585.01 84143.28 672.65 o 12 8 0 340795.33 341353.74 2118.44 o 14 8 0 45123.61 46774.89 544.68 o 16 8 0 6286.67 6441.64 272.13 o 18 8 0 9335.99 9497.03 322.21 o 20 8 0 1198.53 1736.55 223.46 o 22 8 0 13694.56 13855.42 418.49 o 24 8 0 28574.93 27525.06 666.41 o 26 8 0 2496.19 3328.94 453.05 o 28 8 0 19629.56 18858.73 746.09 o 1 9 0 336338.41 332735.42 1993.54 o 3 9 0 663552.93 668506.14 3814.83 o 5 9 0 11655.12 12028.28 212.35 o 7 9 0 460825.94 460079.63 2895.36 o 9 9 0 449828.00 450551.59 2519.42 o 11 9 0 21431.84 22200.39 308.46 o 13 9 0 161091.51 162214.66 1232.01 o 15 9 0 45414.18 45708.25 594.08 o 17 9 0 96917.52 97774.72 1000.94 o 19 9 0 256403.20 253994.15 2074.53 o 21 9 0 54791.74 54185.38 808.21 o 23 9 0 1501.81 1886.05 286.32 o 25 9 0 8166.30 8423.39 485.50 o 27 9 0 4992.46 5836.66 578.04 o 0 10 0 658.50 1024.40 199.93 o 2 10 0 2964.42 3424.88 152.66 o 4 10 0 7728.10 8611.35 247.85 o 6 10 0 202.44 343.08 106.52 o 8 10 0 9746.61 10499.79 234.86 o 10 10 0 2519.37 3228.92 165.38 o 12 10 0 18219.56 18172.84 342.91 o 14 10 0 38157.78 38947.54 528.36 o 16 10 0 1762.29 1880.11 211.72 o 18 10 0 119429.13 117868.18 1213.72 o 20 10 0 96567.67 95384.66 1068.07 o 22 10 0 213.42 340.84 244.17 o 24 10 0 44613.34 43522.45 974.32 o 26 10 0 1508.95 1197.91 424.02 o 1 11 0 73.20 355.50 105.53 o 3 11 0 6636.36 6525.52 189.73 o 5 11 0 188.24 258.88 133.40 o 7 11 0 20670.66 20310.69 346.85 o 9 11 0 75200.18 73219.04 766.36 o 11 11 0 18265.80 18919.31 412.75 o 13 11 0 1007.18 1187.45 183.98 o 15 11 0 171.10 326.35 171.50 o 17 11 0 7447.84 8047.78 357.04 o 19 11 0 30533.53 31095.75 629.72 o 21 11 0 45946.40 44456.93 896.68 o 23 11 0 11784.24 11351.19 565.95 o 25 11 0 788.54 611.99 352.96 o 27 11 0 271.59 720.02 486.31 o 0 12 0 152311.16 150283.74 1598.64 o 2 12 0 34961.60 33994.18 468.46 o 4 12 0 3101.88 3295.68 189.44 o 6 12 0 102.96 670.84 143.12 o 8 12 0 85832.38 85151.18 861.38 o 10 12 0 86929.61 85880.71 844.41 o 12 12 0 26012.34 27005.61 493.80 o 14 12 0 13520.32 13479.75 411.88 o 16 12 0 120.17 409.92 223.56 o 18 12 0 28886.52 28507.16 640.19 o 20 12 0 68418.27 68557.77 1194.80 o 22 12 0 19.61 245.32 362.89 o 24 12 0 13960.00 13536.19 708.34 o 26 12 0 9569.20 9454.25 760.08 o 1 13 0 89239.68 89817.22 882.32 o 3 13 0 279618.72 277685.25 1970.62 o 5 13 0 6580.88 6979.91 285.24 o 7 13 0 96321.92 97275.67 994.25 o 9 13 0 137520.52 138346.51 1291.37 o 11 13 0 5205.12 5590.04 290.05 o 13 13 0 183171.24 181595.68 1629.60 o 15 13 0 67500.28 66364.97 922.66 o 17 13 0 20889.19 21202.80 563.72 o 19 13 0 37436.31 38128.56 1085.43 o 21 13 0 21.47 -241.29 427.51 o 23 13 0 26186.90 26123.94 1239.88 o 25 13 0 22180.62 20132.33 908.40 o 0 14 0 78199.24 76228.77 1374.01 o 2 14 0 19782.99 20490.02 423.81 o 4 14 0 6481.53 6552.14 278.62 o 6 14 0 26403.54 25828.83 493.57 o 8 14 0 612.57 741.57 218.74 o 10 14 0 65196.85 64119.18 932.29 o 12 14 0 95464.87 93027.71 1155.12 o 14 14 0 18697.28 18535.38 534.89 o 16 14 0 8633.73 7814.51 412.67 o 18 14 0 17296.98 17660.15 819.88 o 20 14 0 70.67 238.70 358.32 o 22 14 0 36966.05 37226.17 1764.91 o 1 15 0 78.60 -55.60 174.71 o 3 15 0 118.55 -18.00 201.87 o 5 15 0 7637.27 8226.97 384.34 o 7 15 0 1796.73 1927.10 271.82 o 9 15 0 4074.84 4071.97 363.56 o 11 15 0 24238.23 24240.33 726.72 o 13 15 0 1060.71 1121.26 322.28 o 15 15 0 33853.25 33551.78 788.01 o 17 15 0 53505.46 55595.86 1111.44 o 19 15 0 704.98 -27.40 491.03 o 21 15 0 39142.33 35220.24 1118.86 o 0 16 0 62277.43 59418.31 1308.97 o 2 16 0 2947.34 3149.55 308.81 o 4 16 0 77630.15 78044.91 1125.49 o 6 16 0 58287.79 58212.62 1063.71 o 8 16 0 67.50 397.91 291.44 o 10 16 0 40401.38 40815.73 929.71 o 12 16 0 7684.22 8000.07 533.38 o 14 16 0 18272.77 17471.58 673.51 o 16 16 0 63853.74 63964.82 1199.67 o 18 16 0 1583.57 1368.85 453.10 o 20 16 0 7752.82 7819.75 648.77 o 1 17 0 12569.72 13170.96 612.12 o 3 17 0 23895.99 23580.21 695.23 o 5 17 0 3356.16 4014.72 391.03 o 7 17 0 9494.70 9923.94 531.85 o 9 17 0 12827.42 12634.39 597.17 o 11 17 0 596.27 1093.52 392.57 o 13 17 0 39484.94 40028.39 1030.79 o 15 17 0 20039.91 19396.88 798.05 o 17 17 0 69.92 472.74 461.16 o 19 17 0 3106.97 3114.42 589.96 o 0 18 0 42131.08 40557.20 2100.54 o 2 18 0 65.55 191.76 383.81 o 4 18 0 147904.51 151248.24 3536.17 o 6 18 0 202552.73 200096.84 2398.78 o 8 18 0 23612.23 23943.60 824.53 o 10 18 0 22229.66 22013.94 992.02 o 12 18 0 17749.28 16764.02 734.59 o 14 18 0 19420.63 18352.27 722.93 o 16 18 0 85372.85 83773.68 1679.50 o 1 19 0 401.07 439.48 464.05 o 3 19 0 311.22 430.89 434.24 o 5 19 0 10533.84 9604.61 681.10 o 7 19 0 8816.59 8592.82 577.00 o 9 19 0 177.41 526.17 408.21 o 11 19 0 4638.47 4079.19 485.25 o 13 19 0 248.26 372.90 400.14 o 0 20 0 17079.44 17031.02 1342.07 o 2 20 0 1373.68 1026.21 546.11 o 4 20 0 21819.92 22302.01 958.69 o 6 20 0 49597.33 51008.86 1454.67 o 8 20 0 4339.23 3914.07 598.04 o 10 20 0 15467.45 14480.33 760.15 o 1 21 0 2192.78 3165.02 627.33 o 3 21 0 8085.08 7922.78 724.09 o 5 21 0 3908.50 4296.63 609.31 o -31 1 1 9776.57 10989.59 815.92 o -29 1 1 10456.43 10331.88 527.31 o -27 1 1 885.72 598.92 244.76 o -25 1 1 34031.97 34880.97 588.57 o -23 1 1 272.39 632.08 191.05 o -21 1 1 93734.08 94178.85 863.35 o -19 1 1 121793.08 121594.38 1012.73 o -17 1 1 7605.90 7921.22 212.50 o -15 1 1 89167.26 89271.66 732.76 o -13 1 1 5766.00 6339.36 147.29 o -11 1 1 279463.80 278853.50 1648.60 o -9 1 1 396314.30 390312.46 2155.25 o -7 1 1 52606.67 55653.04 368.16 o -5 1 1 224287.44 230672.79 1122.36 o -3 1 1 50140.67 50665.18 221.12 o -1 1 1 482959.64 498814.55 2517.28 o 1 1 1 1136942.18 1165861.98 9116.47 o 3 1 1 174166.53 177763.27 887.69 o 5 1 1 91916.47 90759.95 533.23 o 7 1 1 216338.96 214932.77 1132.27 o 9 1 1 60433.41 60056.63 412.91 o 11 1 1 609639.82 606641.30 3078.78 o 13 1 1 296572.24 296657.03 1695.18 o 15 1 1 1903.84 2343.05 170.32 o 17 1 1 63763.87 64995.79 591.03 o 19 1 1 475.31 777.91 145.50 o 21 1 1 93826.94 92306.52 921.31 o 23 1 1 64240.18 64705.28 817.77 o 25 1 1 59.50 288.91 226.63 o 27 1 1 9344.02 9501.78 438.48 o 29 1 1 327.68 853.38 352.20 o -30 2 1 74764.73 76984.49 1421.19 o -28 2 1 14519.61 14328.19 563.83 o -26 2 1 150784.34 150259.62 1494.72 o -24 2 1 21172.78 20290.68 472.31 o -22 2 1 106121.58 104983.95 954.74 o -20 2 1 200614.31 200444.20 1508.09 o -18 2 1 4215.50 4745.37 191.75 o -16 2 1 128995.85 132662.24 941.67 o -14 2 1 80896.44 81206.76 600.73 o -12 2 1 37696.87 38000.55 320.33 o -10 2 1 197146.33 197074.83 1105.83 o -8 2 1 60453.95 60054.40 421.94 o -6 2 1 1920.93 1962.58 58.16 o -4 2 1 12178.95 12248.44 104.57 o -2 2 1 1316.61 1633.13 35.90 o 0 2 1 3004.74 3470.50 48.49 o 2 2 1 1216.80 1520.20 46.28 o 4 2 1 133.13 464.28 43.16 o 6 2 1 488.28 964.39 51.21 o 8 2 1 618.73 813.88 60.05 o 10 2 1 46933.24 47720.10 353.79 o 12 2 1 238314.59 239009.66 1322.23 o 14 2 1 25591.14 26133.16 304.38 o 16 2 1 75022.83 75139.36 663.06 o 18 2 1 56685.96 57883.33 592.45 o 20 2 1 16300.64 17184.78 387.31 o 22 2 1 143579.75 144462.05 1385.65 o 24 2 1 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566.17 o 16 4 1 127.17 540.12 104.35 o 18 4 1 73454.80 73797.30 685.45 o 20 4 1 121086.25 120710.50 1144.32 o 22 4 1 4935.11 4903.67 276.33 o 24 4 1 7747.10 7559.74 423.06 o 26 4 1 63.38 -82.70 295.44 o 28 4 1 11209.91 11245.15 592.39 o 30 4 1 9176.41 9177.51 599.60 o -31 5 1 9529.35 9854.04 620.47 o -29 5 1 26656.30 26360.76 893.94 o -27 5 1 533.09 380.14 309.51 o -25 5 1 33807.01 34096.79 885.00 o -23 5 1 18249.87 19120.35 451.35 o -21 5 1 33216.10 33172.92 513.35 o -19 5 1 36330.43 37148.11 483.58 o -17 5 1 6507.59 7289.40 211.88 o -15 5 1 265432.79 268321.57 1663.29 o -13 5 1 138528.33 137545.56 964.64 o -11 5 1 2060.53 2903.97 226.90 o -9 5 1 72823.90 72048.25 563.32 o -7 5 1 193359.52 199637.81 1196.19 o -5 5 1 1036195.05 1064614.54 5404.92 o -3 5 1 576562.49 579386.28 2771.62 o -1 5 1 6821.46 7428.59 103.66 o 1 5 1 21287.16 22411.00 202.25 o 3 5 1 34452.74 35745.15 308.87 o 5 5 1 878606.67 906071.53 4615.79 o 7 5 1 1286642.00 1325858.40 6720.22 o 9 5 1 91961.03 95580.70 637.14 o 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