data_2241152 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 36.9970 _cell_length_b 7.1180 _cell_length_c 11.7880 _exptl_crystal_F_000 1676.00 _reflns_d_resolution_high 0.6613 _cod_data_source_file wm5192Isup2.hkl _cod_data_source_block I _shelx_title ' PIC8S_2 Pmcn(62) (x+1/4) after FLS22 SX97 2005-12-27' _shelx_refln_list_code 4 _shelx_f_calc_maximum 745.99 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y, -z' '-x, -y, -z' '-x, y-1/2, -z-1/2' '-x-1/2, -y-1/2, z-1/2' '-x-1/2, y, z' 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 6 0 0 55428.16 57776.11 639.59 o 8 0 0 54023.23 58402.22 755.86 o 10 0 0 202223.66 211108.58 1506.40 o 12 0 0 294707.97 306152.25 1973.61 o 14 0 0 162064.34 171048.14 1613.55 o 16 0 0 142195.13 152487.25 1626.98 o 18 0 0 34437.95 34005.29 921.60 o 20 0 0 102758.91 103276.92 1539.69 o 22 0 0 130596.02 130098.39 1795.68 o 24 0 0 109818.59 114209.64 1793.32 o 26 0 0 71930.39 72482.97 1523.48 o 28 0 0 39489.29 38491.21 1290.84 o 30 0 0 32556.05 33604.82 1236.43 o 32 0 0 22874.57 21840.48 1175.42 o 34 0 0 30942.69 29877.15 1316.97 o 36 0 0 15689.60 16757.47 1151.56 o 38 0 0 12541.07 14995.55 1101.82 o 40 0 0 10287.59 9464.94 812.74 o 42 0 0 7533.99 7684.25 649.99 o 44 0 0 5991.58 6148.40 572.67 o 46 0 0 6668.10 6968.16 626.72 o 48 0 0 4697.54 5019.35 548.90 o 50 0 0 3850.38 2984.73 559.98 o 52 0 0 2061.97 1962.06 558.43 o 54 0 0 2044.23 2585.11 548.83 o 1 1 0 109407.95 109890.47 658.14 o 3 1 0 271653.28 266290.06 1094.40 o 5 1 0 313670.50 308048.16 1324.04 o 7 1 0 199563.95 197044.23 1183.11 o 9 1 0 156359.39 153952.95 1186.04 o 11 1 0 152030.52 152704.50 1310.42 o 13 1 0 104881.75 106163.80 1207.80 o 15 1 0 64763.22 63417.56 1046.80 o 17 1 0 142707.58 142715.19 1608.66 o 19 1 0 99057.11 98362.53 1481.79 o 21 1 0 67965.01 70237.09 1347.73 o 23 1 0 57676.10 58290.67 1339.44 o 25 1 0 62289.01 63651.04 1459.14 o 27 1 0 63203.81 61712.48 1550.06 o 29 1 0 49978.92 52165.41 1461.73 o 31 1 0 35156.30 33434.22 1327.59 o 33 1 0 10563.25 10684.37 716.84 o 35 1 0 13829.90 13698.23 1100.43 o 37 1 0 12487.81 13337.10 1141.23 o 39 1 0 15674.41 16668.01 1238.39 o 41 1 0 14061.00 14195.25 1312.02 o 43 1 0 8888.70 9295.84 827.31 o 45 1 0 4534.91 4603.77 504.46 o 47 1 0 3554.83 3690.11 521.60 o 49 1 0 1935.53 1701.02 513.49 o 51 1 0 4251.71 4461.75 565.55 o 53 1 0 2042.14 1850.48 544.79 o 55 1 0 1311.18 2017.54 557.40 o 0 2 0 556497.00 542710.13 341.38 o 2 2 0 116735.86 117950.93 120.34 o 4 2 0 158524.03 162344.48 1173.51 o 6 2 0 147901.27 146299.20 1162.40 o 8 2 0 123894.84 122029.84 1139.58 o 10 2 0 165081.63 159384.64 1369.41 o 12 2 0 236838.69 229735.66 1741.38 o 14 2 0 233541.11 230103.19 1868.73 o 16 2 0 189725.98 195697.63 1838.91 o 18 2 0 63901.99 62195.17 1148.52 o 20 2 0 55438.34 53318.14 1180.20 o 22 2 0 54354.31 52615.38 1221.30 o 24 2 0 54477.91 53316.68 1307.65 o 26 2 0 48066.97 48408.95 1364.52 o 28 2 0 33969.25 32631.11 1291.71 o 30 2 0 26848.16 27263.27 1304.66 o 32 2 0 19893.51 19962.30 1188.79 o 34 2 0 30472.41 28560.57 1387.65 o 36 2 0 21541.57 23452.49 1354.05 o 38 2 0 16700.21 15289.42 1304.14 o 40 2 0 10709.41 9910.02 846.08 o 42 2 0 5921.25 5344.44 524.70 o 44 2 0 4254.12 4462.83 507.99 o 46 2 0 4592.26 2956.56 546.88 o 48 2 0 3919.70 3644.71 557.46 o 50 2 0 2680.22 2908.33 531.17 o 52 2 0 1544.77 -4.54 1244.06 o 54 2 0 1461.69 1624.74 1296.06 o 1 3 0 43668.31 42962.59 777.94 o 3 3 0 107615.03 108645.31 1160.29 o 5 3 0 163522.84 162339.31 1442.03 o 7 3 0 161591.45 162607.11 1476.64 o 9 3 0 146062.88 146459.86 1444.95 o 11 3 0 132930.69 134239.52 1448.14 o 13 3 0 107158.42 105109.16 1361.66 o 15 3 0 55229.70 52275.79 1034.81 o 17 3 0 98635.93 98684.12 1456.43 o 19 3 0 52907.66 50658.01 1178.03 o 21 3 0 49181.90 46169.45 1195.19 o 23 3 0 42625.57 39869.23 1192.40 o 25 3 0 36195.37 35286.80 1220.57 o 27 3 0 29838.90 29431.21 1198.71 o 29 3 0 26026.76 24954.88 1228.68 o 31 3 0 23807.84 23400.63 1270.41 o 33 3 0 20461.95 20633.04 1303.46 o 35 3 0 17240.61 19304.32 1282.47 o 37 3 0 13542.89 14457.31 1272.09 o 39 3 0 9869.43 10075.23 869.78 o 41 3 0 7501.64 6546.29 628.77 o 43 3 0 6253.93 5351.02 554.49 o 45 3 0 4347.15 4521.39 537.28 o 47 3 0 3158.71 3156.82 557.95 o 49 3 0 1444.35 1948.89 534.18 o 51 3 0 2040.58 1710.62 567.51 o 53 3 0 1198.22 1567.67 1266.26 o 0 4 0 166826.20 170036.00 1687.68 o 2 4 0 105958.48 103372.36 1335.18 o 4 4 0 107323.30 109135.34 1383.08 o 6 4 0 108292.94 108262.78 1398.72 o 8 4 0 92693.72 90412.73 1327.89 o 10 4 0 70797.34 71896.36 1224.19 o 12 4 0 67918.95 67944.12 1245.49 o 14 4 0 77465.94 75895.45 1363.92 o 16 4 0 69876.98 67885.48 1356.26 o 18 4 0 62889.75 63396.54 1350.76 o 20 4 0 53495.09 52002.82 1324.35 o 22 4 0 42612.33 42253.91 1276.68 o 24 4 0 30849.67 29268.25 1182.57 o 26 4 0 26145.11 26059.98 1168.00 o 28 4 0 27216.69 29350.06 1264.57 o 30 4 0 25370.83 23983.13 1295.21 o 32 4 0 16086.85 15671.78 1186.40 o 34 4 0 16760.95 14878.05 1260.68 o 36 4 0 10200.56 10261.82 842.02 o 38 4 0 8489.34 9211.83 876.28 o 40 4 0 6874.87 6880.89 622.18 o 42 4 0 4771.71 5088.06 554.46 o 44 4 0 3469.46 2260.10 560.99 o 46 4 0 2734.17 2870.98 568.54 o 48 4 0 3138.24 2582.70 594.80 o 50 4 0 2006.41 1422.31 1399.59 o 1 5 0 77310.58 77901.39 1365.16 o 3 5 0 70226.90 71604.87 1309.63 o 5 5 0 55847.99 58205.79 1245.88 o 7 5 0 55806.54 54312.59 1225.02 o 9 5 0 64730.80 61892.28 1333.69 o 11 5 0 61416.26 62788.75 1338.33 o 13 5 0 42319.04 42712.50 1197.30 o 15 5 0 14125.26 15228.71 855.50 o 17 5 0 37454.58 36693.46 1161.33 o 19 5 0 30568.22 32027.65 1144.08 o 21 5 0 48205.17 49489.38 1414.50 o 23 5 0 42953.27 42837.91 1436.23 o 25 5 0 26170.10 27061.43 1240.68 o 27 5 0 15418.23 17673.82 1095.93 o 29 5 0 13040.63 14983.61 1094.25 o 31 5 0 12817.91 12672.44 1131.60 o 33 5 0 15324.16 16692.31 1286.82 o 35 5 0 7891.74 7134.30 696.46 o 37 5 0 5972.88 6041.30 576.71 o 39 5 0 3585.00 3561.86 516.05 o 41 5 0 3197.46 3393.14 542.80 o 43 5 0 4140.34 3639.18 586.25 o 45 5 0 4075.82 3930.00 632.19 o 47 5 0 3107.96 3995.48 599.35 o 49 5 0 1631.37 801.27 1369.78 o 0 6 0 39443.86 39512.93 1239.90 o 2 6 0 44512.41 43167.83 1269.64 o 4 6 0 57963.92 57249.96 1390.22 o 6 6 0 63199.59 65773.51 1483.86 o 8 6 0 46796.18 46001.64 1353.76 o 10 6 0 23172.75 24603.07 1036.88 o 12 6 0 19453.04 20434.51 965.88 o 14 6 0 32862.74 33297.32 1271.58 o 16 6 0 34851.89 36290.13 1291.40 o 18 6 0 42536.21 40369.90 1455.82 o 20 6 0 28813.80 28706.09 1299.47 o 22 6 0 18655.53 18763.54 1193.63 o 24 6 0 13353.71 12360.25 1125.08 o 26 6 0 13904.23 15371.40 1165.00 o 28 6 0 16760.44 14420.28 1250.53 o 30 6 0 14449.97 16545.86 1290.28 o 32 6 0 6755.46 6152.63 592.39 o 34 6 0 6649.08 6669.18 593.39 o 36 6 0 4272.69 3963.91 539.80 o 38 6 0 4483.15 5358.62 534.25 o 40 6 0 4141.60 3341.25 584.23 o 42 6 0 3374.15 3117.96 611.47 o 44 6 0 2438.04 2122.15 592.77 o 46 6 0 1594.07 846.71 1412.70 o 1 7 0 25440.98 25346.77 1233.04 o 3 7 0 25091.23 23498.97 1159.20 o 5 7 0 23365.16 25058.12 1152.01 o 7 7 0 24645.75 24456.49 1182.41 o 9 7 0 26676.93 24312.65 1238.64 o 11 7 0 28006.85 26562.79 1315.55 o 13 7 0 26524.48 27739.71 1312.39 o 15 7 0 15160.52 16009.24 1108.01 o 17 7 0 20287.34 19556.71 1217.94 o 19 7 0 10916.71 10252.62 761.74 o 21 7 0 14186.24 13030.21 1221.58 o 23 7 0 14870.92 13310.84 1278.19 o 25 7 0 11620.85 12087.28 851.65 o 27 7 0 7463.66 7147.21 682.80 o 29 7 0 5148.24 5565.86 496.39 o 31 7 0 5055.21 5272.93 528.71 o 33 7 0 7127.16 6423.29 581.27 o 35 7 0 4865.20 5178.42 574.15 o 37 7 0 4527.51 4166.90 587.77 o 39 7 0 2741.28 3504.64 593.28 o 41 7 0 1740.31 1707.06 1379.89 o 0 8 0 13800.86 14228.37 1107.39 o 2 8 0 14227.22 13579.96 1153.89 o 4 8 0 18153.83 16881.07 1257.19 o 6 8 0 19241.73 21044.74 1283.02 o 8 8 0 18707.76 19192.64 1247.10 o 10 8 0 15307.23 15008.21 1185.76 o 12 8 0 14331.00 14826.57 1203.89 o 14 8 0 15884.47 18192.36 1265.60 o 16 8 0 12843.62 13005.27 1222.99 o 18 8 0 13315.15 13551.03 1297.26 o 20 8 0 10108.46 10747.78 881.38 o 22 8 0 6883.33 7145.96 681.77 o 24 8 0 4753.18 4346.25 513.55 o 26 8 0 4550.81 3647.33 533.74 o 28 8 0 5652.20 6154.72 564.57 o 30 8 0 6245.23 6460.87 601.45 o 32 8 0 3849.43 3703.75 589.27 o 34 8 0 4260.72 4134.52 596.85 o 36 8 0 2503.00 2806.81 595.29 o 1 9 0 10643.42 12888.59 1230.92 o 3 9 0 9469.15 10234.27 854.08 o 5 9 0 8446.02 8133.31 696.46 o 7 9 0 8880.15 9708.22 836.88 o 9 9 0 9631.46 10126.71 854.58 o 11 9 0 9736.87 10333.31 907.62 o 13 9 0 8942.99 9391.00 741.93 o 15 9 0 6581.81 7309.93 696.90 o 17 9 0 6747.16 6413.07 553.99 o 19 9 0 4490.60 5370.73 539.80 o 21 9 0 4685.86 5121.81 540.81 o 23 9 0 4807.05 5626.28 579.70 o 25 9 0 4566.07 4441.09 602.41 o 27 9 0 3719.44 3188.18 585.73 o 29 9 0 2877.10 3838.40 580.15 o 0 10 0 7900.19 7116.81 666.63 o 2 10 0 6437.01 6009.95 588.32 o 4 10 0 6439.76 5746.34 599.93 o 6 10 0 5281.88 5144.14 574.15 o 8 10 0 4973.31 4990.06 572.63 o 10 10 0 4917.56 5893.42 561.01 o 12 10 0 4520.33 4133.56 574.13 o 14 10 0 4125.50 4379.90 600.89 o 16 10 0 3546.40 3187.65 571.08 o 18 10 0 3634.28 4923.12 579.67 o 20 10 0 3934.40 4446.51 608.96 o 0 1 1 15514.59 16288.20 312.44 o 1 1 1 526.80 563.52 86.35 o 2 1 1 487.46 679.64 88.36 o 3 1 1 8.55 -119.65 209.52 o 4 1 1 617.34 679.65 107.05 o 5 1 1 3367.52 3716.18 277.89 o 6 1 1 5654.13 5783.65 342.71 o 7 1 1 909.96 646.85 142.40 o 8 1 1 234.93 -252.95 350.39 o 9 1 1 52.15 115.61 358.46 o 10 1 1 6702.65 7208.44 446.77 o 11 1 1 619.67 597.81 183.79 o 12 1 1 5719.00 5723.06 487.57 o 13 1 1 94.70 567.98 406.93 o 14 1 1 5.26 69.17 417.52 o 15 1 1 161.34 248.90 428.64 o 16 1 1 1081.88 1269.38 207.02 o 17 1 1 2756.88 3381.02 300.48 o 18 1 1 1306.64 1346.14 229.74 o 19 1 1 400.40 67.65 514.48 o 20 1 1 1624.02 1929.36 249.44 o 21 1 1 88.80 509.41 393.80 o 22 1 1 1051.54 1507.65 263.06 o 23 1 1 47.82 -506.88 591.20 o 24 1 1 249.00 -659.87 659.87 o 25 1 1 44.72 -219.11 642.19 o 26 1 1 62.42 -261.52 677.53 o 27 1 1 137.77 406.42 654.81 o 28 1 1 429.33 310.50 702.29 o 29 1 1 132.14 -412.98 714.39 o 30 1 1 0.15 770.93 686.11 o 31 1 1 28.07 766.89 727.51 o 32 1 1 140.35 194.88 724.49 o 33 1 1 3.23 666.42 758.31 o 34 1 1 326.05 1503.01 335.74 o 35 1 1 21.42 -823.43 823.43 o 36 1 1 130.01 -245.37 801.73 o 37 1 1 108.77 -27.26 807.79 o 38 1 1 13.81 -879.47 879.47 o 39 1 1 81.73 -54.53 864.83 o 40 1 1 7.61 -905.73 905.73 o 41 1 1 17.40 -954.19 954.19 o 42 1 1 2.83 -140.86 961.77 o 43 1 1 0.32 512.94 940.56 o 44 1 1 12.84 -408.94 1005.18 o 45 1 1 2.26 398.34 973.88 o 46 1 1 42.32 -565.95 1034.47 o 47 1 1 17.07 342.80 998.12 o 48 1 1 1.85 228.20 998.12 o 49 1 1 2.96 -1020.83 1123.32 o 50 1 1 0.06 1287.40 1062.74 o 51 1 1 0.10 190.33 1097.07 o 52 1 1 2.78 -1181.38 1181.38 o 53 1 1 0.78 -317.05 1104.64 o 54 1 1 0.17 874.93 797.68 o 55 1 1 1.13 -1129.88 1232.88 o 0 2 1 356.21 292.84 221.65 o 1 2 1 1068.62 938.71 141.89 o 2 2 1 6759.24 6597.89 385.14 o 3 2 1 206.77 458.94 140.36 o 4 2 1 600.24 612.46 145.92 o 5 2 1 12693.66 12543.99 452.23 o 6 2 1 546.56 795.22 150.46 o 7 2 1 9736.11 9646.64 445.40 o 8 2 1 52.80 -100.97 333.72 o 9 2 1 1442.65 1508.82 168.15 o 10 2 1 222.59 -366.04 366.04 o 11 2 1 250.98 186.81 364.02 o 12 2 1 1107.93 1222.93 173.70 o 13 2 1 3776.70 4059.26 318.70 o 14 2 1 4406.97 4148.86 340.94 o 15 2 1 2727.73 2641.16 238.87 o 16 2 1 1422.46 1561.76 208.54 o 17 2 1 2868.10 2334.10 226.74 o 18 2 1 129.71 -473.06 473.06 o 19 2 1 2808.52 2788.52 270.17 o 20 2 1 23.74 580.59 479.62 o 21 2 1 117.28 762.86 524.56 o 22 2 1 116.99 -275.66 562.93 o 23 2 1 312.38 83.81 609.89 o 24 2 1 200.89 387.24 304.94 o 25 2 1 35.95 450.34 356.43 o 26 2 1 35.47 -685.10 685.10 o 27 2 1 258.33 -530.62 701.77 o 28 2 1 19.08 349.87 347.85 o 29 2 1 732.28 481.66 728.55 o 30 2 1 21.18 -161.56 728.01 o 31 2 1 851.79 -641.71 794.69 o 32 2 1 19.37 -434.69 791.12 o 33 2 1 11.75 -238.80 748.71 o 34 2 1 310.70 924.42 351.90 o 35 2 1 17.10 -863.32 863.32 o 36 2 1 240.16 701.26 829.50 o 37 2 1 0.47 374.61 828.48 o 38 2 1 4.35 -355.42 919.36 o 39 2 1 256.79 900.69 863.33 o 40 2 1 0.70 168.12 854.23 o 41 2 1 265.71 -160.04 919.87 o 42 2 1 0.94 9.59 975.90 o 43 2 1 14.41 -636.13 953.18 o 44 2 1 12.02 -1053.65 1053.65 o 45 2 1 4.57 -256.47 1061.73 o 46 2 1 10.32 -106.53 1067.28 o 47 2 1 3.75 -12.12 999.63 o 48 2 1 26.73 -1099.59 1099.59 o 49 2 1 0.63 -378.65 1113.73 o 50 2 1 15.05 1075.36 1022.35 o 51 2 1 43.80 940.06 748.21 o 52 2 1 6.26 790.62 1134.43 o 53 2 1 4.86 -1232.37 1232.37 o 54 2 1 0.19 1553.97 1098.58 o 0 3 1 8412.11 7372.14 473.52 o 1 3 1 33.75 391.27 336.24 o 2 3 1 806.45 932.06 161.07 o 3 3 1 113.98 60.58 339.78 o 4 3 1 1082.59 1110.84 167.13 o 5 3 1 938.96 800.80 167.13 o 6 3 1 197.08 -167.62 368.56 o 7 3 1 851.95 339.30 392.82 o 8 3 1 198.72 317.57 360.48 o 9 3 1 845.09 638.71 179.75 o 10 3 1 2347.74 2160.31 190.38 o 11 3 1 261.86 155.50 282.23 o 12 3 1 5379.92 5346.16 481.38 o 13 3 1 31.28 329.68 413.99 o 14 3 1 1282.50 922.99 208.53 o 15 3 1 52.22 225.17 446.30 o 16 3 1 110.46 198.41 461.45 o 17 3 1 2024.38 2126.83 232.28 o 18 3 1 864.19 300.41 529.64 o 19 3 1 33.60 398.84 376.63 o 20 3 1 704.81 -530.13 566.99 o 21 3 1 224.17 -467.01 555.36 o 22 3 1 744.18 538.72 275.67 o 23 3 1 29.67 65.13 616.94 o 24 3 1 1657.83 1261.29 293.36 o 25 3 1 24.21 -151.46 449.83 o 26 3 1 717.74 1035.52 288.29 o 27 3 1 98.77 517.49 659.36 o 28 3 1 56.87 62.60 713.88 o 29 3 1 490.49 777.51 719.45 o 30 3 1 39.03 262.53 709.84 o 31 3 1 46.09 673.99 744.68 o 32 3 1 20.70 814.35 343.81 o 33 3 1 49.06 -780.02 780.02 o 34 3 1 742.69 -356.45 921.41 o 35 3 1 171.41 284.75 937.54 o 36 3 1 890.49 1139.53 894.15 o 37 3 1 65.51 -571.51 951.67 o 38 3 1 8.04 918.35 902.70 o 39 3 1 141.11 -999.64 999.64 o 40 3 1 30.77 -515.47 1000.64 o 41 3 1 126.63 554.85 943.60 o 42 3 1 11.23 -1029.42 1029.42 o 43 3 1 37.61 -1090.00 1090.00 o 44 3 1 17.15 -336.74 1055.17 o 45 3 1 7.21 -1145.54 1145.54 o 46 3 1 282.79 1479.77 1111.72 o 47 3 1 28.43 -556.36 1045.07 o 48 3 1 33.80 638.15 747.70 o 49 3 1 40.53 812.33 580.09 o 50 3 1 28.13 655.31 1150.59 o 51 3 1 14.41 62.10 1168.76 o 52 3 1 5.37 470.03 1147.05 o 53 3 1 25.42 -98.45 1122.31 o 0 4 1 604.64 -4.04 419.06 o 1 4 1 155.61 -99.96 415.51 o 2 4 1 4286.18 4038.92 342.43 o 3 4 1 555.63 323.13 248.40 o 4 4 1 57.41 -228.20 453.87 o 5 4 1 12720.59 13112.55 631.27 o 6 4 1 214.88 -412.99 454.89 o 7 4 1 9626.50 8701.30 586.12 o 8 4 1 29.26 123.19 430.14 o 9 4 1 1049.61 440.78 488.75 o 10 4 1 660.50 628.08 212.05 o 11 4 1 224.03 195.39 471.55 o 12 4 1 1520.67 1416.31 223.68 o 13 4 1 571.56 651.81 500.85 o 14 4 1 1698.26 1955.08 242.37 o 15 4 1 2925.04 2947.52 274.20 o 16 4 1 615.70 564.97 571.03 o 17 4 1 4441.96 4162.38 365.13 o 18 4 1 317.35 161.56 568.99 o 19 4 1 2200.67 2305.04 278.22 o 20 4 1 283.66 451.36 336.75 o 21 4 1 305.11 459.43 617.97 o 22 4 1 453.66 905.25 629.08 o 23 4 1 4.80 -143.38 636.13 o 24 4 1 315.72 571.52 459.43 o 25 4 1 159.32 223.15 672.99 o 26 4 1 149.07 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