# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_sr-v-o _shelx_title ' Sr-V-O in P 1 21/m 1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 180.26 _exptl_crystal_F_000 390.00 _reflns_d_resolution_high 0.7227 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 5.3130 _cell_length_b 10.4950 _cell_length_c 8.5680 _cell_angle_alpha 90.000 _cell_angle_beta 91.140 _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 31634.37 31324.96 825.15 o 3 0 0 5.46 6.29 7.62 o 4 0 0 15696.89 15519.06 933.76 o 5 0 0 5.22 5.33 61.37 o 6 0 0 1718.77 1705.75 436.38 o 1 1 0 741.75 729.73 42.34 o 2 1 0 25.96 24.82 5.75 o 3 1 0 524.12 525.25 56.20 o 4 1 0 0.90 0.74 15.82 o 5 1 0 38.37 38.44 70.63 o 6 1 0 0.54 0.54 153.37 o 1 2 0 15.60 16.80 9.74 o 2 2 0 239.36 245.43 33.72 o 3 2 0 77.24 77.89 30.91 o 4 2 0 13.47 14.90 32.26 o 5 2 0 90.51 86.84 146.59 o 6 2 0 3.86 4.18 100.78 o 1 3 0 1428.26 1392.83 78.81 o 2 3 0 6.39 6.76 9.89 o 3 3 0 774.41 757.52 80.26 o 4 3 0 6.32 6.27 40.10 o 5 3 0 57.91 53.58 157.93 o 6 3 0 19.58 18.24 135.29 o 0 4 0 24549.01 24247.69 638.72 o 1 4 0 2.09 2.86 32.33 o 2 4 0 32493.60 32181.27 847.70 o 3 4 0 13.22 15.37 22.97 o 4 4 0 4505.71 4491.97 471.75 o 5 4 0 22.34 22.63 48.34 o 6 4 0 1950.70 1927.08 571.85 o 1 5 0 4270.88 4201.50 181.10 o 2 5 0 8.64 7.97 7.22 o 3 5 0 1511.69 1501.48 120.75 o 4 5 0 8.92 9.68 54.23 o 5 5 0 534.79 525.70 232.52 o 6 5 0 1.21 1.33 232.96 o 0 6 0 2208.15 2155.20 183.66 o 1 6 0 0.83 0.96 18.06 o 2 6 0 485.97 475.85 39.29 o 3 6 0 19.60 18.50 49.17 o 4 6 0 353.19 352.51 178.06 o 5 6 0 20.01 18.75 117.21 o 1 7 0 1694.45 1684.13 126.13 o 2 7 0 1.35 1.51 28.78 o 3 7 0 599.19 582.55 241.03 o 4 7 0 18.00 17.04 138.49 o 5 7 0 355.39 350.43 205.04 o 0 8 0 8167.18 8133.71 543.14 o 1 8 0 4.99 5.73 15.55 o 2 8 0 2358.70 2353.41 411.11 o 3 8 0 25.40 27.33 43.96 o 4 8 0 2087.64 2088.83 549.36 o 5 8 0 22.74 23.96 108.39 o 1 9 0 1544.08 1540.07 173.92 o 2 9 0 0.57 0.49 68.56 o 3 9 0 884.56 877.31 323.21 o 4 9 0 0.25 0.20 106.70 o 5 9 0 254.49 257.52 329.04 o 0 10 0 727.00 704.79 191.17 o 1 10 0 0.67 0.61 48.73 o 2 10 0 1079.38 1065.34 316.65 o 3 10 0 1.30 1.29 13.98 o 4 10 0 198.74 197.01 314.64 o 1 11 0 331.34 332.58 120.32 o 2 11 0 0.76 0.69 33.46 o 3 11 0 287.92 289.27 192.24 o 4 11 0 0.32 0.27 114.43 o 0 12 0 303.20 303.73 257.67 o 1 12 0 1.23 1.30 111.08 o 2 12 0 633.98 640.96 355.32 o 3 12 0 8.79 9.31 167.68 o 1 13 0 264.58 268.03 210.36 o -6 0 1 719.87 710.10 220.87 o -5 0 1 111.61 103.16 120.04 o -4 0 1 5906.16 5782.77 351.84 o -3 0 1 435.25 417.20 63.63 o -2 0 1 1882.63 1857.79 121.43 o -1 0 1 910.94 886.63 66.05 o 1 0 1 1161.50 1115.97 72.69 o 2 0 1 160.87 166.06 29.62 o 3 0 1 673.31 645.72 126.01 o 4 0 1 2090.00 2039.85 351.24 o 5 0 1 98.64 97.64 140.51 o 6 0 1 53.48 53.68 182.02 o 7 0 1 21.00 21.01 157.89 o -6 1 1 54.14 53.37 55.43 o -5 1 1 28.37 30.42 47.83 o -4 1 1 274.64 276.40 53.91 o -3 1 1 32.00 36.38 18.08 o -2 1 1 516.39 521.44 65.94 o -1 1 1 937.45 968.26 66.24 o 1 1 1 1542.60 1561.37 60.04 o 2 1 1 711.94 698.56 64.88 o 3 1 1 368.97 375.66 64.97 o 4 1 1 431.39 432.40 110.74 o 5 1 1 248.20 252.64 78.17 o 6 1 1 31.56 32.31 102.34 o 7 1 1 20.55 20.60 130.41 o -6 2 1 8.56 8.69 127.04 o -5 2 1 916.66 887.29 110.82 o -4 2 1 86.92 89.30 65.59 o -3 2 1 3445.53 3344.81 227.07 o -2 2 1 178.10 182.39 25.75 o -1 2 1 9127.07 8906.99 177.53 o 0 2 1 1121.02 1086.78 75.32 o 1 2 1 11561.36 11185.29 321.01 o 2 2 1 261.35 253.40 23.30 o 3 2 1 5587.20 5388.03 193.06 o 4 2 1 181.33 179.04 38.33 o 5 2 1 1676.35 1621.18 199.12 o 6 2 1 37.47 36.78 118.29 o -6 3 1 163.20 161.01 90.22 o -5 3 1 140.13 140.15 125.64 o -4 3 1 625.56 615.53 87.73 o -3 3 1 1200.02 1214.54 111.32 o -2 3 1 2634.86 2614.77 139.16 o -1 3 1 2148.44 2137.36 101.32 o 0 3 1 3423.89 3362.76 106.71 o 1 3 1 2137.39 2096.89 131.16 o 2 3 1 3732.10 3625.67 186.85 o 3 3 1 1304.20 1293.67 77.73 o 4 3 1 712.94 701.87 77.81 o 5 3 1 180.14 175.81 238.71 o 6 3 1 230.74 226.08 245.46 o -6 4 1 1070.55 1039.66 320.91 o -5 4 1 172.22 164.61 153.09 o -4 4 1 1044.35 1014.38 127.87 o -3 4 1 581.97 563.37 61.17 o -2 4 1 8430.12 8253.97 290.35 o -1 4 1 1515.43 1495.80 108.35 o 0 4 1 487.27 494.12 33.78 o 1 4 1 1752.57 1706.50 205.73 o 2 4 1 5125.63 5047.41 580.50 o 3 4 1 696.76 673.93 72.28 o 4 4 1 153.70 152.91 93.65 o 5 4 1 216.33 210.46 126.55 o 6 4 1 329.51 320.41 241.57 o -6 5 1 6.92 6.83 48.41 o -5 5 1 102.19 96.88 156.52 o -4 5 1 22.60 22.91 57.62 o -3 5 1 40.24 37.88 21.13 o -2 5 1 72.87 73.30 16.71 o -1 5 1 6.08 5.58 33.76 o 0 5 1 40.70 39.26 7.80 o 1 5 1 35.50 34.74 72.99 o 2 5 1 116.62 113.32 123.00 o 3 5 1 103.18 100.69 35.15 o 4 5 1 11.56 11.28 64.71 o 5 5 1 11.26 12.14 147.86 o 6 5 1 3.13 3.32 112.64 o -5 6 1 329.72 317.26 205.37 o -4 6 1 30.08 28.87 79.36 o -3 6 1 1037.82 1011.25 286.99 o -2 6 1 72.76 70.76 93.30 o -1 6 1 2276.44 2206.98 181.07 o 0 6 1 0.89 1.68 12.70 o 1 6 1 2723.88 2630.67 427.37 o 2 6 1 265.14 255.98 60.42 o 3 6 1 1785.30 1719.15 384.43 o 4 6 1 17.86 17.82 77.14 o 5 6 1 595.64 578.16 331.60 o -5 7 1 413.66 413.53 285.42 o -4 7 1 464.77 462.08 277.21 o -3 7 1 710.83 703.11 223.32 o -2 7 1 986.07 976.70 213.03 o -1 7 1 1806.32 1788.58 166.37 o 0 7 1 2153.89 2121.17 132.78 o 1 7 1 1791.96 1767.34 158.12 o 2 7 1 1150.89 1127.79 252.72 o 3 7 1 681.10 666.15 194.92 o 4 7 1 701.81 686.49 295.65 o 5 7 1 381.19 379.93 236.21 o -5 8 1 164.78 160.27 175.34 o -4 8 1 907.21 886.81 436.61 o -3 8 1 584.30 579.52 282.35 o -2 8 1 296.23 288.96 74.17 o -1 8 1 1137.15 1132.34 146.95 o 0 8 1 2114.92 2102.74 194.64 o 1 8 1 1230.17 1218.87 108.73 o 2 8 1 130.69 131.68 76.93 o 3 8 1 686.44 673.23 245.64 o 4 8 1 503.20 496.66 303.11 o 5 8 1 173.75 171.32 261.82 o -5 9 1 60.82 59.41 129.33 o -4 9 1 11.52 11.98 77.79 o -3 9 1 128.30 122.01 93.32 o -2 9 1 22.84 24.77 76.86 o -1 9 1 83.86 83.34 72.82 o 0 9 1 41.78 44.04 40.47 o 1 9 1 28.37 29.64 60.97 o 2 9 1 14.37 14.18 57.80 o 3 9 1 13.93 13.19 50.90 o 4 9 1 4.46 4.75 94.17 o -4 10 1 15.73 16.03 60.76 o -3 10 1 188.30 182.50 188.26 o -2 10 1 148.61 159.76 160.26 o -1 10 1 353.50 366.11 143.32 o 0 10 1 2.85 2.36 57.19 o 1 10 1 449.86 478.34 204.01 o 2 10 1 31.33 37.11 61.25 o 3 10 1 278.56 296.48 302.32 o 4 10 1 19.76 20.64 147.21 o -4 11 1 77.59 85.18 145.02 o -3 11 1 409.05 448.22 283.84 o -2 11 1 235.56 258.53 245.90 o -1 11 1 565.39 613.64 244.34 o 0 11 1 243.19 263.70 136.79 o 1 11 1 597.57 647.45 225.27 o 2 11 1 316.46 342.90 242.53 o 3 11 1 477.84 524.69 203.51 o 4 11 1 96.05 104.80 214.96 o -3 12 1 196.02 214.91 159.82 o -2 12 1 216.38 238.23 274.17 o -1 12 1 373.89 412.55 213.20 o 0 12 1 15.55 17.00 43.42 o 1 12 1 389.33 426.78 154.51 o 2 12 1 160.78 177.43 105.30 o 3 12 1 230.82 253.19 244.75 o -1 13 1 42.97 46.13 278.99 o 0 13 1 18.71 22.27 142.62 o 3 13 1 18.69 21.17 238.33 o -6 0 2 35.17 37.18 85.63 o -5 0 2 76.50 76.89 38.09 o -4 0 2 131.32 141.88 79.63 o -3 0 2 168.75 164.67 45.11 o -2 0 2 2646.86 2828.18 300.87 o -1 0 2 779.30 814.95 92.32 o 0 0 2 883.86 933.56 82.80 o 1 0 2 1428.61 1489.63 99.70 o 2 0 2 2235.43 2400.25 160.37 o 3 0 2 660.57 678.22 94.49 o 4 0 2 81.86 88.13 60.10 o 5 0 2 368.88 380.84 215.04 o 6 0 2 57.65 57.73 130.03 o -6 1 2 5.30 5.63 57.66 o -5 1 2 792.07 855.33 203.45 o -4 1 2 2.48 2.46 31.42 o -3 1 2 1887.60 2001.22 177.07 o -2 1 2 494.06 524.27 104.77 o -1 1 2 4544.01 4825.43 265.78 o 0 1 2 259.16 258.71 36.11 o 1 1 2 4156.84 4441.13 244.62 o 2 1 2 1439.52 1496.58 95.49 o 3 1 2 1494.11 1590.03 166.65 o 4 1 2 145.25 150.90 69.76 o 5 1 2 686.08 733.62 171.44 o 6 1 2 116.61 123.97 127.76 o 7 1 2 77.86 84.30 155.21 o -6 2 2 144.31 153.41 207.57 o -5 2 2 1560.48 1711.31 212.95 o -4 2 2 712.46 753.02 105.70 o -3 2 2 5961.73 6509.06 358.52 o -2 2 2 1280.44 1353.31 101.43 o -1 2 2 14283.58 15539.85 855.94 o 0 2 2 2734.23 2949.09 162.44 o 1 2 2 11292.20 12322.98 678.74 o 2 2 2 1495.95 1616.99 89.07 o 3 2 2 3085.48 3392.86 247.26 o 4 2 2 873.85 935.08 154.19 o 5 2 2 634.42 695.80 258.86 o 6 2 2 199.24 212.04 77.23 o -7 3 2 178.59 196.35 86.92 o -6 3 2 83.25 90.44 49.25 o -5 3 2 453.61 486.99 90.19 o -4 3 2 91.85 99.68 23.43 o -3 3 2 2082.15 2231.48 210.76 o -2 3 2 561.42 611.59 90.51 o -1 3 2 2561.62 2718.45 149.73 o 0 3 2 34.77 34.00 22.99 o 1 3 2 2281.47 2436.40 134.20 o 2 3 2 61.06 69.08 27.55 o 3 3 2 1848.05 1960.93 151.76 o 4 3 2 96.33 97.61 35.61 o 5 3 2 406.72 426.67 273.70 o 6 3 2 0.57 0.77 298.66 o -6 4 2 59.08 61.86 146.30 o -5 4 2 6.13 5.11 43.29 o -4 4 2 176.37 184.59 46.50 o -3 4 2 72.17 72.06 76.57 o -2 4 2 444.09 474.01 112.47 o -1 4 2 199.86 208.74 76.95 o 0 4 2 1605.29 1715.74 111.46 o 1 4 2 496.69 521.28 67.37 o 2 4 2 407.92 423.51 156.19 o 3 4 2 573.47 591.09 55.43 o 4 4 2 193.30 198.98 95.43 o 5 4 2 149.69 154.10 48.94 o 6 4 2 21.79 23.10 92.33 o -6 5 2 53.61 57.28 38.35 o -5 5 2 273.01 293.39 86.60 o -4 5 2 299.84 317.88 144.45 o -3 5 2 1281.25 1349.80 205.97 o -2 5 2 663.92 703.18 170.70 o -1 5 2 2134.86 2258.16 213.10 o 0 5 2 2162.21 2284.26 146.59 o 1 5 2 1855.45 1980.16 287.59 o 2 5 2 982.46 1014.59 223.81 o 3 5 2 1081.66 1141.30 282.23 o 4 5 2 621.19 653.19 245.00 o 5 5 2 228.28 244.62 264.32 o 6 5 2 109.03 113.92 98.24 o -6 6 2 156.64 162.18 108.99 o -5 6 2 565.34 607.12 317.44 o -4 6 2 336.95 352.17 210.03 o -3 6 2 1849.29 2002.03 386.40 o -2 6 2 1658.56 1748.02 301.36 o -1 6 2 3687.69 3968.08 333.80 o 0 6 2 1155.11 1224.37 115.61 o 1 6 2 3025.05 3126.61 382.44 o 2 6 2 1724.59 1606.17 258.62 o 3 6 2 1236.68 1183.37 244.24 o 4 6 2 411.01 378.38 171.05 o 5 6 2 288.05 276.04 264.04 o -5 7 2 539.41 506.38 305.41 o -4 7 2 366.75 343.00 230.45 o -3 7 2 1002.01 925.38 264.11 o -2 7 2 304.87 286.55 119.83 o -1 7 2 2016.21 1889.58 189.15 o 0 7 2 784.35 746.46 77.50 o 1 7 2 1973.99 1861.40 301.84 o 2 7 2 41.70 43.58 52.61 o 3 7 2 915.13 851.96 286.23 o 4 7 2 93.46 89.21 119.84 o 5 7 2 486.33 458.12 297.18 o -5 8 2 5.90 5.93 202.14 o -4 8 2 84.41 79.65 161.88 o -3 8 2 15.98 15.52 45.86 o -2 8 2 102.62 96.95 111.78 o -1 8 2 0.44 0.51 28.69 o 0 8 2 255.84 237.02 60.28 o 1 8 2 36.87 34.84 76.30 o 2 8 2 112.56 106.20 153.25 o 3 8 2 54.86 50.61 27.57 o 4 8 2 45.93 42.96 54.41 o 5 8 2 70.85 64.45 201.60 o -4 9 2 176.31 167.40 119.33 o -3 9 2 147.26 141.45 53.42 o -2 9 2 547.06 521.16 120.11 o -1 9 2 286.02 272.18 64.27 o 0 9 2 762.02 721.31 96.02 o 1 9 2 277.64 264.96 156.74 o 2 9 2 813.68 773.75 171.55 o 3 9 2 121.93 120.15 60.83 o 4 9 2 349.78 326.43 204.60 o -4 10 2 217.61 200.22 156.94 o -3 10 2 240.51 227.35 142.85 o -2 10 2 185.83 170.81 132.60 o -1 10 2 400.87 383.90 84.64 o 0 10 2 700.54 661.22 136.60 o 1 10 2 377.85 362.78 169.11 o 2 10 2 205.09 192.15 195.05 o 3 10 2 161.21 157.19 182.77 o 4 10 2 233.50 218.75 205.83 o -4 11 2 87.71 82.75 182.35 o -3 11 2 665.62 631.43 338.94 o -2 11 2 291.56 278.65 190.30 o -1 11 2 914.28 866.79 313.29 o 0 11 2 145.47 141.32 88.36 o 1 11 2 878.32 832.77 316.81 o 2 11 2 233.05 227.35 229.08 o 3 11 2 618.56 589.03 315.39 o -3 12 2 33.98 32.19 62.57 o -2 12 2 12.96 12.41 185.78 o -1 12 2 37.74 36.00 34.32 o 0 12 2 58.80 56.33 112.32 o 1 12 2 12.41 12.08 197.02 o 2 12 2 8.27 7.93 115.77 o 3 12 2 0.07 0.16 61.62 o -1 13 2 8.19 8.61 124.09 o 0 13 2 243.92 236.83 256.40 o -6 0 3 3.80 3.90 156.45 o -5 0 3 955.33 899.95 248.66 o -4 0 3 655.28 585.09 177.18 o -3 0 3 2794.83 2624.16 309.89 o -2 0 3 3.33 1.08 85.11 o -1 0 3 6787.19 6354.40 423.48 o 0 0 3 6862.33 6176.79 262.39 o 1 0 3 6190.88 5762.72 371.39 o 2 0 3 119.47 105.19 46.02 o 3 0 3 2100.28 1959.48 243.82 o 4 0 3 1101.19 1000.66 187.25 o 5 0 3 911.43 839.57 286.48 o 6 0 3 49.21 46.31 169.73 o -6 1 3 283.14 270.21 82.99 o -5 1 3 304.51 283.75 105.58 o -4 1 3 784.80 756.66 85.21 o -3 1 3 596.35 559.64 108.68 o -2 1 3 4549.22 4352.37 201.93 o -1 1 3 1885.61 1763.35 165.17 o 0 1 3 2896.72 2806.90 113.54 o 1 1 3 1720.50 1598.13 97.08 o 2 1 3 4419.04 4208.63 164.42 o 3 1 3 251.56 239.58 85.13 o 4 1 3 715.25 689.99 127.32 o 5 1 3 70.52 69.54 74.12 o 6 1 3 360.94 340.31 160.40 o -6 2 3 40.78 35.18 110.11 o -5 2 3 40.60 36.25 74.69 o -4 2 3 203.57 183.23 92.17 o -3 2 3 16.17 13.43 51.49 o -2 2 3 346.14 326.40 37.72 o -1 2 3 30.12 27.71 14.67 o 0 2 3 926.00 884.16 73.65 o 1 2 3 18.78 17.25 32.84 o 2 2 3 188.29 180.04 36.73 o 3 2 3 16.56 14.58 37.05 o 4 2 3 35.54 34.72 34.93 o 5 2 3 31.40 28.58 50.43 o 6 2 3 0.13 0.09 101.41 o -6 3 3 68.19 67.35 67.16 o -5 3 3 186.55 168.06 128.17 o -4 3 3 844.40 815.35 116.72 o -3 3 3 1175.79 1089.02 108.54 o -2 3 3 1141.94 1114.10 134.09 o -1 3 3 2321.65 2137.44 125.99 o 0 3 3 5343.51 5088.48 441.58 o 1 3 3 2211.93 2028.92 116.39 o 2 3 3 957.93 938.48 82.28 o 3 3 3 967.45 911.61 105.51 o 4 3 3 962.66 908.37 145.47 o 5 3 3 84.18 85.70 147.22 o 6 3 3 70.95 74.55 172.47 o -6 4 3 78.76 76.00 25.67 o -5 4 3 598.61 597.68 105.17 o -4 4 3 1.74 2.27 59.38 o -3 4 3 2490.60 2500.76 262.10 o -2 4 3 1694.90 1625.89 175.11 o -1 4 3 4658.16 4626.46 198.79 o 0 4 3 4.21 2.24 21.71 o 1 4 3 4115.64 4079.77 235.11 o 2 4 3 1827.10 1772.76 92.93 o 3 4 3 2180.55 2151.58 153.70 o 4 4 3 33.98 33.64 18.36 o 5 4 3 484.88 476.20 236.02 o 6 4 3 153.46 147.73 174.64 o -6 5 3 236.61 239.72 250.14 o -5 5 3 69.18 71.62 159.22 o -4 5 3 1215.17 1229.37 189.60 o -3 5 3 272.42 278.52 244.64 o -2 5 3 2186.92 2214.20 278.96 o -1 5 3 336.21 343.87 77.00 o 0 5 3 4581.17 4636.57 255.13 o 1 5 3 189.82 194.23 37.40 o 2 5 3 2007.32 2031.54 359.25 o 3 5 3 66.07 67.82 135.21 o 4 5 3 1279.45 1295.22 378.36 o 5 5 3 0.50 0.17 190.54 o -5 6 3 31.47 30.32 105.71 o -4 6 3 36.10 36.12 50.30 o -3 6 3 40.88 41.63 52.94 o -2 6 3 258.67 264.48 98.76 o -1 6 3 33.03 33.55 38.02 o 0 6 3 12.43 13.66 26.47 o 1 6 3 26.74 26.62 32.63 o 2 6 3 66.26 68.96 50.64 o 3 6 3 42.85 40.96 42.00 o 4 6 3 14.66 13.87 133.74 o 5 6 3 16.49 15.36 216.66 o -5 7 3 253.17 248.67 116.63 o -4 7 3 25.64 28.07 46.12 o -3 7 3 470.87 457.82 204.08 o -2 7 3 545.83 561.23 214.42 o -1 7 3 1162.54 1137.15 214.07 o 0 7 3 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