data_2241427 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7477 _cell_length_b 13.4879 _cell_length_c 20.3363 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.7833 _cod_data_source_file vn2104Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in Pnma' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1333.79 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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 40689.60 45447.09 582.33 o 4 0 0 145266.58 160694.30 1513.28 o 6 0 0 105314.99 113970.46 1626.12 o 8 0 0 20249.98 21257.11 910.01 o 10 0 0 9329.20 9570.16 703.93 o 2 1 0 77450.63 87299.05 1114.03 o 4 1 0 583847.44 632526.06 11891.09 o 6 1 0 6784.34 7412.06 544.35 o 8 1 0 20763.22 21270.82 752.54 o 10 1 0 7632.36 7145.81 385.89 o 0 2 0 237108.89 241663.98 1169.08 o 2 2 0 528822.88 531140.62 2370.27 o 4 2 0 3684.21 3908.18 314.26 o 6 2 0 1712.62 1725.31 265.56 o 8 2 0 128310.34 129465.35 2267.50 o 10 2 0 9240.45 10729.95 711.13 o 2 3 0 205936.09 204890.11 1602.56 o 4 3 0 339847.84 343125.97 2626.76 o 6 3 0 9517.66 10242.02 647.94 o 8 3 0 25501.71 24360.83 1115.74 o 10 3 0 8948.27 8707.54 709.07 o 0 4 0 1778994.62 1678172.88 4489.35 o 2 4 0 4795.35 5574.20 370.02 o 4 4 0 142236.38 143063.45 1787.48 o 6 4 0 110200.27 109006.42 1900.93 o 8 4 0 14269.30 13141.05 888.20 o 10 4 0 5221.29 4592.41 501.36 o 2 5 0 36430.82 33666.53 812.29 o 4 5 0 441124.06 418017.72 3200.65 o 6 5 0 2740.74 3407.50 333.23 o 8 5 0 17540.27 17187.69 997.78 o 10 5 0 6144.77 5810.80 493.30 o 0 6 0 315145.50 309869.41 2369.54 o 2 6 0 180887.86 173460.61 1903.14 o 4 6 0 5254.08 4611.32 360.32 o 6 6 0 37.19 -396.53 435.88 o 8 6 0 89015.44 84011.23 2045.80 o 10 6 0 4383.86 4000.29 479.14 o 2 7 0 51918.62 50524.12 1140.17 o 4 7 0 209973.50 206200.45 2481.55 o 6 7 0 7661.29 7508.01 553.47 o 8 7 0 10615.80 10489.63 766.02 o 10 7 0 3877.39 4114.03 526.75 o 0 8 0 657280.88 657347.00 4042.42 o 2 8 0 525.03 656.01 377.62 o 4 8 0 65675.96 65379.78 1491.62 o 6 8 0 53617.96 52283.52 1514.20 o 8 8 0 8996.39 9292.68 707.89 o 2 9 0 23227.90 21759.47 917.72 o 4 9 0 179135.69 179898.08 2573.29 o 6 9 0 513.43 855.18 541.78 o 8 9 0 14123.03 13670.34 1077.01 o 0 10 0 126295.65 129903.84 2072.06 o 2 10 0 53625.06 53212.55 1415.92 o 4 10 0 69.50 -529.97 529.97 o 6 10 0 536.71 -43.83 596.20 o 8 10 0 37315.04 36083.16 1572.02 o 2 11 0 17828.12 17671.37 997.26 o 4 11 0 79575.78 84081.73 1936.28 o 6 11 0 3162.38 3033.41 425.07 o 8 11 0 4831.63 4681.72 559.57 o 0 12 0 194573.95 202367.27 2924.47 o 2 12 0 309.13 429.96 450.37 o 4 12 0 15840.30 15848.78 1030.02 o 6 12 0 13171.15 13768.74 1054.56 o 8 12 0 4730.28 4399.13 537.99 o 2 13 0 4195.16 4380.33 327.37 o 4 13 0 63461.48 60946.88 1915.37 o 6 13 0 188.67 326.33 595.80 o 0 14 0 51000.72 55202.96 1805.65 o 2 14 0 8502.44 9599.26 948.14 o 4 14 0 423.85 867.57 647.55 o 6 14 0 370.81 232.71 693.26 o 2 15 0 4701.03 5563.76 373.13 o 4 15 0 22488.89 23073.77 1378.88 o 0 16 0 37773.17 41089.03 1711.50 o 2 16 0 620.93 272.91 649.47 o 4 16 0 3345.33 2823.78 579.29 o 1 0 1 48.51 -31.73 55.81 o 2 0 1 3830.24 4150.45 170.51 o 3 0 1 68908.79 73826.15 1974.73 o 4 0 1 52192.65 55407.12 1571.10 o 5 0 1 4686.69 4941.49 256.61 o 6 0 1 20196.34 20702.86 545.73 o 7 0 1 17897.54 17286.67 742.16 o 8 0 1 10298.70 9666.20 455.12 o 9 0 1 18689.46 18415.67 677.72 o 10 0 1 4766.57 4909.25 308.89 o 11 0 1 1054.66 928.72 407.36 o 1 1 1 47008.94 45901.14 757.07 o 2 1 1 28573.97 29249.87 558.94 o 3 1 1 18887.98 19164.11 238.56 o 4 1 1 6271.75 7222.59 190.21 o 5 1 1 17092.37 17964.49 380.24 o 6 1 1 3744.28 4212.86 164.75 o 7 1 1 19141.98 19937.46 412.30 o 8 1 1 6515.08 7173.77 261.92 o 9 1 1 292.58 218.04 254.36 o 10 1 1 1739.47 1385.32 234.24 o 11 1 1 2202.20 2333.07 239.72 o 1 2 1 110.35 115.11 98.85 o 2 2 1 1223.72 646.35 139.28 o 3 2 1 53018.59 53662.49 1035.81 o 4 2 1 28624.73 27956.80 542.38 o 5 2 1 881.48 1032.87 148.20 o 6 2 1 6252.43 6560.71 597.81 o 7 2 1 7044.97 6531.46 370.90 o 8 2 1 2348.82 2807.77 250.32 o 9 2 1 8214.22 8364.91 646.27 o 10 2 1 1146.18 485.38 602.65 o 11 2 1 4404.50 3928.04 348.18 o 0 3 1 40775.95 38156.00 979.81 o 1 3 1 8673.95 7523.56 196.71 o 2 3 1 7419.61 6637.98 262.44 o 3 3 1 3678.14 3845.33 344.04 o 4 3 1 90.46 286.87 158.14 o 5 3 1 6936.30 7039.79 353.40 o 6 3 1 46.03 -205.73 268.32 o 7 3 1 25541.12 24212.78 1012.59 o 8 3 1 11175.20 9815.45 1265.09 o 9 3 1 179.37 375.44 354.43 o 10 3 1 2968.07 2669.56 347.15 o 1 4 1 357.43 276.40 126.52 o 2 4 1 5105.42 4812.10 493.68 o 3 4 1 42482.00 40275.71 638.51 o 4 4 1 43897.45 40460.18 702.85 o 5 4 1 3022.72 3209.56 197.54 o 6 4 1 15210.78 14724.29 555.37 o 7 4 1 15015.52 14555.24 599.88 o 8 4 1 7086.93 6281.66 331.05 o 9 4 1 16588.30 15351.64 1280.49 o 10 4 1 3496.39 3337.96 326.74 o 0 5 1 96685.24 90765.01 1594.08 o 1 5 1 53473.88 51211.12 1013.86 o 2 5 1 42582.92 37771.28 602.59 o 3 5 1 27985.28 26468.97 565.64 o 4 5 1 13172.12 11736.49 446.53 o 5 5 1 25713.70 25155.82 772.23 o 6 5 1 7376.48 6730.99 342.35 o 7 5 1 7144.27 7343.33 506.73 o 8 5 1 2061.22 1592.48 366.10 o 9 5 1 1008.94 644.41 410.45 o 10 5 1 423.42 -84.63 471.98 o 1 6 1 168.37 73.11 147.43 o 2 6 1 930.09 1009.09 143.41 o 3 6 1 34188.17 32367.69 645.54 o 4 6 1 18518.99 16555.35 1091.57 o 5 6 1 1322.54 850.45 220.73 o 6 6 1 5155.21 5536.52 449.47 o 7 6 1 4987.25 5387.76 411.76 o 8 6 1 2179.77 1835.06 319.70 o 9 6 1 5696.49 5209.89 353.84 o 10 6 1 998.24 1119.52 475.21 o 0 7 1 6906.72 6186.80 426.43 o 1 7 1 1464.26 1481.57 113.55 o 2 7 1 345.15 714.26 238.50 o 3 7 1 136.46 -33.26 261.86 o 4 7 1 999.75 967.02 314.40 o 5 7 1 446.62 39.97 324.04 o 6 7 1 372.18 571.14 534.15 o 7 7 1 23686.29 21930.52 791.51 o 8 7 1 10716.84 9876.95 516.18 o 9 7 1 842.68 326.69 453.42 o 10 7 1 3717.22 3466.96 352.26 o 1 8 1 71.75 360.60 155.29 o 2 8 1 1211.79 1093.55 208.51 o 3 8 1 23703.69 22437.08 634.14 o 4 8 1 19423.62 18528.98 626.81 o 5 8 1 1738.74 2014.39 236.39 o 6 8 1 8376.26 8697.07 465.74 o 7 8 1 6650.55 5959.54 346.11 o 8 8 1 4292.47 3510.56 331.97 o 9 8 1 8612.21 7231.35 409.92 o 0 9 1 53904.30 53892.53 912.77 o 1 9 1 39131.21 39384.98 640.92 o 2 9 1 29767.38 29202.44 910.14 o 3 9 1 19117.95 18797.28 628.90 o 4 9 1 12456.43 13207.97 932.33 o 5 9 1 18917.30 18080.37 699.72 o 6 9 1 7181.11 7304.61 369.75 o 7 9 1 1466.79 1759.89 266.01 o 8 9 1 277.12 1242.27 464.19 o 9 9 1 1273.91 823.09 598.18 o 1 10 1 175.24 210.71 276.54 o 2 10 1 720.30 797.65 329.96 o 3 10 1 14080.49 14032.13 590.01 o 4 10 1 9355.78 8726.57 447.75 o 5 10 1 1180.47 874.67 292.67 o 6 10 1 2803.60 3007.48 675.67 o 7 10 1 3015.46 2633.07 307.10 o 8 10 1 1201.00 1360.48 495.50 o 9 10 1 3339.13 3195.40 665.37 o 0 11 1 1440.49 955.79 350.25 o 1 11 1 160.03 55.95 244.54 o 2 11 1 215.42 498.49 745.84 o 3 11 1 721.89 479.42 411.13 o 4 11 1 2256.02 2842.94 277.52 o 5 11 1 28.86 313.98 796.35 o 6 11 1 1375.09 679.32 473.08 o 7 11 1 12543.96 12344.83 600.23 o 8 11 1 6352.23 6040.12 579.87 o 1 12 1 241.55 529.95 247.49 o 2 12 1 888.18 1139.49 347.46 o 3 12 1 6848.85 7019.07 393.38 o 4 12 1 7571.18 8082.53 445.01 o 5 12 1 704.01 859.32 440.33 o 6 12 1 3048.02 3281.53 330.86 o 7 12 1 2556.31 2646.47 540.89 o 0 13 1 22737.69 23891.11 829.96 o 1 13 1 16916.20 17598.35 548.02 o 2 13 1 14058.57 15220.36 505.16 o 3 13 1 8145.58 8554.44 524.92 o 4 13 1 6709.79 7182.18 1134.91 o 5 13 1 8819.10 9861.40 547.34 o 6 13 1 3730.10 3767.06 367.37 o 7 13 1 102.25 -371.76 488.75 o 1 14 1 20.56 -79.11 285.78 o 2 14 1 123.88 298.17 312.12 o 3 14 1 5940.01 6566.30 581.34 o 4 14 1 2745.76 2740.96 338.85 o 5 14 1 735.78 565.46 452.73 o 6 14 1 1618.54 2192.77 402.07 o 0 15 1 81.89 -463.50 463.50 o 1 15 1 60.73 -188.88 324.31 o 2 15 1 293.08 243.32 471.40 o 3 15 1 592.47 622.53 510.87 o 4 15 1 798.42 1484.49 483.24 o 5 15 1 109.04 576.06 673.10 o 1 16 1 98.08 63.01 359.31 o 2 16 1 267.58 235.34 359.49 o 3 16 1 2008.66 2468.00 1365.07 o 4 16 1 1800.78 2007.22 463.65 o 0 17 1 7793.77 9568.12 613.71 o 1 17 1 4347.37 5496.73 300.11 o 0 0 2 3.47 258.03 46.91 o 1 0 2 161093.78 174017.30 13872.01 o 2 0 2 1419.35 1479.11 130.78 o 3 0 2 359040.28 401446.53 1932.79 o 4 0 2 18052.94 18991.82 515.39 o 5 0 2 89431.21 100904.66 1302.99 o 6 0 2 13220.96 12799.49 587.01 o 7 0 2 30613.80 34200.87 973.58 o 8 0 2 552.68 637.05 388.76 o 9 0 2 2604.77 2975.96 340.86 o 10 0 2 1320.56 1443.98 308.26 o 11 0 2 439.19 1088.22 524.15 o 1 1 2 26229.96 28509.23 1124.74 o 2 1 2 7518.78 8070.60 203.54 o 3 1 2 8038.17 9055.66 248.87 o 4 1 2 295.64 438.26 147.12 o 5 1 2 27173.79 29784.03 522.25 o 6 1 2 4243.84 4559.06 241.50 o 7 1 2 34522.14 37963.30 1329.06 o 8 1 2 12279.54 13089.56 520.53 o 9 1 2 7909.16 8243.66 425.41 o 10 1 2 3902.56 4131.39 339.20 o 11 1 2 143.20 -120.03 385.01 o 0 2 2 76.03 222.14 174.11 o 1 2 2 499.53 1331.49 105.81 o 2 2 2 1344.73 1553.55 152.93 o 3 2 2 2427.81 2665.38 202.51 o 4 2 2 18370.28 17580.62 576.74 o 5 2 2 79541.31 85720.87 1360.83 o 6 2 2 12112.61 12319.07 617.21 o 7 2 2 54597.38 57487.62 1368.65 o 8 2 2 430.40 656.38 420.29 o 9 2 2 34935.41 34269.16 1270.37 o 10 2 2 1165.11 552.71 381.56 o 11 2 2 19402.76 18414.22 1115.98 o 1 3 2 66167.91 64055.38 1358.04 o 2 3 2 5418.78 5648.50 325.19 o 3 3 2 47157.80 49326.03 902.80 o 4 3 2 274.65 196.99 280.31 o 5 3 2 34948.52 37154.75 963.26 o 6 3 2 3473.38 3458.21 288.55 o 7 3 2 20474.07 21324.07 889.12 o 8 3 2 11491.88 12090.29 792.22 o 9 3 2 2232.47 2193.67 352.54 o 10 3 2 3523.78 3419.54 405.64 o 0 4 2 13.72 181.25 246.11 o 1 4 2 254628.56 252347.52 2447.29 o 2 4 2 905.59 735.41 175.09 o 3 4 2 249036.66 242651.14 2096.17 o 4 4 2 14250.78 14240.62 607.19 o 5 4 2 41132.72 42091.97 1081.59 o 6 4 2 10374.97 9872.27 659.74 o 7 4 2 14290.34 14314.26 823.24 o 8 4 2 363.62 915.70 285.93 o 9 4 2 1886.09 1368.90 622.22 o 10 4 2 984.14 705.91 636.63 o 1 5 2 19203.89 19012.83 426.13 o 2 5 2 4669.63 3761.87 306.22 o 3 5 2 5449.00 6331.59 448.70 o 4 5 2 92.80 464.13 298.99 o 5 5 2 20285.29 20646.95 831.02 o 6 5 2 3046.79 2821.59 328.00 o 7 5 2 30010.10 29314.67 1134.56 o 8 5 2 8674.94 9115.50 720.59 o 9 5 2 8369.76 7433.79 528.72 o 10 5 2 2918.58 1821.34 694.40 o 0 6 2 13.82 -118.99 290.96 o 1 6 2 6915.85 6991.51 329.30 o 2 6 2 878.86 326.98 342.45 o 3 6 2 291.54 871.97 336.30 o 4 6 2 10503.24 9561.71 618.30 o 5 6 2 23838.82 22603.60 909.60 o 6 6 2 7401.52 6355.80 529.35 o 7 6 2 22176.85 20792.77 1014.86 o 8 6 2 329.99 773.22 469.33 o 9 6 2 22149.75 19827.60 1168.35 o 10 6 2 838.51 257.49 602.76 o 1 7 2 15677.61 16035.01 485.57 o 2 7 2 2249.41 2614.94 261.61 o 3 7 2 9027.26 9765.89 576.61 o 4 7 2 178.09 -243.92 372.59 o 5 7 2 16118.53 15285.26 837.20 o 6 7 2 2175.18 1857.86 344.60 o 7 7 2 14291.04 12335.93 916.35 o 8 7 2 6846.14 6614.09 499.94 o 9 7 2 1900.49 1591.03 630.47 o 10 7 2 2013.69 1721.81 460.60 o 0 8 2 40.04 533.49 330.48 o 1 8 2 101815.18 100569.52 3528.83 o 2 8 2 462.72 226.89 378.14 o 3 8 2 104819.36 104948.69 1783.10 o 4 8 2 6855.54 6382.63 497.88 o 5 8 2 13573.71 13210.12 814.36 o 6 8 2 5248.97 5401.39 424.02 o 7 8 2 4444.27 3850.52 429.99 o 8 8 2 151.57 726.16 552.13 o 9 8 2 300.78 -455.95 638.82 o 1 9 2 13534.16 13837.98 720.78 o 2 9 2 1954.55 2208.72 292.93 o 3 9 2 8921.62 9431.53 726.80 o 4 9 2 0.47 -196.83 495.33 o 5 9 2 13674.29 12742.00 865.56 o 6 9 2 1319.67 1194.26 542.92 o 7 9 2 14016.51 12601.56 945.01 o 8 9 2 4042.89 3246.93 461.50 o 9 9 2 4163.80 4516.36 490.44 o 0 10 2 16.21 150.09 421.33 o 1 10 2 360.26 766.25 299.79 o 2 10 2 366.27 925.66 441.13 o 3 10 2 868.24 915.04 595.74 o 4 10 2 4215.82 3993.11 407.48 o 5 10 2 9204.91 8314.37 581.71 o 6 10 2 2986.01 3411.21 398.71 o 7 10 2 8151.04 6566.65 525.83 o 8 10 2 122.14 661.76 637.83 o 9 10 2 7760.28 6347.92 587.07 o 1 11 2 6589.26 7382.18 552.88 o 2 11 2 483.27 818.58 521.86 o 3 11 2 3692.83 3929.86 413.51 o 4 11 2 90.73 118.56 525.76 o 5 11 2 6641.73 5871.92 483.50 o 6 11 2 928.85 1106.76 608.30 o 7 11 2 5595.81 5846.93 503.12 o 8 11 2 2918.94 3022.86 471.08 o 0 12 2 13.72 149.68 499.24 o 1 12 2 24809.74 25705.52 808.70 o 2 12 2 251.08 328.27 476.87 o 3 12 2 29656.96 30684.38 1306.61 o 4 12 2 2386.84 1949.97 391.61 o 5 12 2 3717.37 4504.20 463.28 o 6 12 2 1581.13 1190.11 687.11 o 7 12 2 740.10 1019.00 684.72 o 1 13 2 3418.55 3799.58 626.73 o 2 13 2 622.34 760.49 433.52 o 3 13 2 2144.28 2136.07 429.14 o 4 13 2 34.24 327.70 670.27 o 5 13 2 5536.47 6283.79 527.07 o 6 13 2 415.71 743.99 642.12 o 7 13 2 6868.49 6831.67 583.86 o 0 14 2 115.26 -588.13 588.13 o 1 14 2 769.19 1344.84 414.35 o 2 14 2 80.07 644.51 310.15 o 3 14 2 1514.92 1938.95 450.30 o 4 14 2 1094.05 1773.55 642.97 o 5 14 2 914.60 800.00 685.08 o 6 14 2 1022.97 1932.67 463.19 o 1 15 2 2074.51 2569.48 316.57 o 2 15 2 77.76 602.80 436.41 o 3 15 2 1447.19 1823.50 727.51 o 4 15 2 12.38 1148.72 621.28 o 5 15 2 2150.98 1317.38 862.96 o 0 16 2 0.81 -54.73 668.10 o 1 16 2 5573.23 6661.39 731.57 o 2 16 2 138.10 625.07 479.72 o 3 16 2 5328.88 6885.86 610.34 o 4 16 2 640.92 1059.94 676.54 o 1 17 2 969.41 1299.61 938.48 o 1 0 3 462.19 502.61 60.29 o 2 0 3 2752.67 2974.38 203.18 o 3 0 3 35653.02 36912.39 620.93 o 4 0 3 35232.55 37540.04 719.65 o 5 0 3 32198.54 33311.47 769.10 o 6 0 3 27808.07 27912.04 806.01 o 7 0 3 16448.71 18012.88 742.94 o 8 0 3 1607.49 1441.96 493.49 o 9 0 3 1875.83 1165.02 512.57 o 10 0 3 5303.25 5080.91 410.52 o 11 0 3 3625.43 3649.94 431.48 o 0 1 3 74241.07 69642.69 1057.24 o 1 1 3 75092.35 72992.55 1927.66 o 2 1 3 23663.92 24381.64 317.94 o 3 1 3 7883.64 8409.32 347.98 o 4 1 3 1332.75 1530.79 145.01 o 5 1 3 4445.63 4435.74 235.35 o 6 1 3 4195.82 4613.64 223.18 o 7 1 3 54.71 174.00 251.75 o 8 1 3 1314.31 1461.89 187.30 o 9 1 3 3807.78 3817.61 243.38 o 10 1 3 6719.05 6793.07 386.17 o 11 1 3 4924.43 4832.33 528.82 o 1 2 3 2026.24 2280.03 133.62 o 2 2 3 91.25 -9.19 179.89 o 3 2 3 20621.20 21159.73 550.04 o 4 2 3 18388.29 19660.81 608.90 o 5 2 3 20301.66 20441.84 714.95 o 6 2 3 15840.32 15501.60 716.61 o 7 2 3 9411.08 10288.98 687.11 o 8 2 3 124.94 31.81 428.01 o 9 2 3 172.74 254.76 505.60 o 10 2 3 1352.85 1175.84 596.85 o 11 2 3 571.34 769.10 641.31 o 0 3 3 38295.17 36103.04 620.64 o 1 3 3 31324.93 29276.20 420.31 o 2 3 3 7447.38 7685.99 377.06 o 3 3 3 848.72 682.85 176.29 o 4 3 3 603.90 892.34 185.76 o 5 3 3 435.87 147.41 318.68 o 6 3 3 112.65 -199.90 375.63 o 7 3 3 1891.67 2345.61 274.55 o 8 3 3 5037.88 4855.81 394.74 o 9 3 3 7901.28 8459.13 601.52 o 10 3 3 9766.42 9507.55 714.76 o 1 4 3 757.79 808.30 193.74 o 2 4 3 3255.06 3134.21 231.16 o 3 4 3 24357.25 24633.55 711.60 o 4 4 3 32176.34 31269.40 862.94 o 5 4 3 26305.31 27582.96 872.12 o 6 4 3 23089.69 22377.38 881.91 o 7 4 3 15096.92 14827.90 849.82 o 8 4 3 1067.08 849.01 505.26 o 9 4 3 1807.67 2183.23 344.20 o 10 4 3 3708.33 2945.38 459.11 o 0 5 3 82060.59 74630.91 1091.03 o 1 5 3 69633.13 65233.86 741.92 o 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