data_2019917 _cell_angle_alpha 90.000 _cell_angle_beta 91.015 _cell_angle_gamma 90.000 _cell_length_a 5.5114 _cell_length_b 8.3524 _cell_length_c 13.1057 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7001 _[local]_cod_data_source_file sk3577SrZnAs2O7sup2.hkl _[local]_cod_data_source_block SrZnAs2O7 _shelx_title ' SrZnAs2O7 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.81 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 108793.18 120420.26 1189.57 o 4 0 0 2677.33 3405.07 74.96 o 6 0 0 3312.60 3933.88 140.57 o 1 1 0 2137.02 2258.58 27.35 o 2 1 0 23649.52 25941.88 247.21 o 3 1 0 8895.45 10379.95 145.81 o 4 1 0 21411.75 24734.35 465.57 o 5 1 0 2936.44 3220.61 81.20 o 6 1 0 5042.33 5857.88 126.00 o 7 1 0 859.98 798.44 88.29 o 0 2 0 4650.09 4696.49 103.22 o 1 2 0 19532.17 19259.13 369.71 o 2 2 0 893.22 994.28 22.45 o 3 2 0 3508.71 3519.87 46.75 o 4 2 0 9091.21 9522.73 233.96 o 5 2 0 1130.22 1125.69 40.75 o 6 2 0 9788.46 10474.13 319.21 o 7 2 0 309.92 268.91 83.48 o 1 3 0 4010.81 4345.06 46.21 o 2 3 0 46.15 47.28 15.86 o 3 3 0 3253.20 3391.92 45.40 o 4 3 0 750.81 715.15 35.39 o 5 3 0 3291.55 3247.44 104.23 o 6 3 0 51.15 78.09 59.12 o 7 3 0 904.05 972.32 104.81 o 0 4 0 9122.23 9528.76 393.77 o 1 4 0 941.83 992.77 32.00 o 2 4 0 3.10 24.70 15.45 o 3 4 0 425.68 394.76 24.28 o 4 4 0 5291.48 5212.51 162.73 o 5 4 0 71.71 14.50 31.87 o 6 4 0 4794.38 4768.57 124.27 o 7 4 0 3.60 50.32 81.09 o 1 5 0 2353.34 2353.71 46.35 o 2 5 0 5180.65 5337.91 79.46 o 3 5 0 2079.95 2091.60 68.42 o 4 5 0 6768.31 6616.88 200.86 o 5 5 0 29.99 69.51 41.20 o 6 5 0 1009.98 1000.34 128.02 o 7 5 0 1844.45 1820.49 122.50 o 0 6 0 47619.62 45591.45 1938.27 o 1 6 0 2014.21 1847.68 36.08 o 2 6 0 22329.74 20986.00 752.66 o 3 6 0 3716.52 3701.08 95.90 o 4 6 0 631.20 673.73 45.07 o 5 6 0 7861.21 7567.89 301.29 o 6 6 0 233.64 210.50 53.11 o 1 7 0 3839.24 3886.22 75.05 o 2 7 0 3639.06 3461.42 64.36 o 3 7 0 9401.03 9090.64 205.13 o 4 7 0 6286.13 6332.33 207.48 o 5 7 0 3394.48 3515.70 183.20 o 6 7 0 2394.36 2468.22 121.80 o 0 8 0 1908.32 1977.07 69.66 o 1 8 0 21393.18 22954.56 603.67 o 2 8 0 879.15 800.15 70.63 o 3 8 0 5190.49 5505.02 676.51 o 4 8 0 30.93 7.51 54.84 o 5 8 0 15.69 134.99 78.75 o 1 9 0 61.45 746.60 200.86 o 2 9 0 28.76 220.04 113.67 o 3 9 0 2442.72 2660.51 158.92 o 4 9 0 228.36 507.01 78.32 o 5 9 0 1302.79 2702.30 363.09 o 0 10 0 0.31 2303.95 539.04 o 1 10 0 1461.52 1652.74 66.88 o 3 10 0 181.51 625.16 263.76 o 4 10 0 47.11 402.49 112.57 o 1 11 0 81.34 344.47 85.48 o 2 11 0 117.70 289.75 80.86 o 3 11 0 408.53 647.40 160.02 o -7 0 1 447.10 750.91 309.66 o -5 0 1 11.34 4.46 42.05 o -3 0 1 536.99 648.41 53.52 o -1 0 1 8673.49 9089.91 194.97 o 1 0 1 3233.64 3478.73 84.11 o 3 0 1 800.78 846.82 26.55 o 5 0 1 246.59 357.59 41.03 o 7 0 1 623.02 644.55 116.15 o -7 1 1 368.86 396.16 109.26 o -6 1 1 7121.66 8269.95 154.22 o -5 1 1 1208.25 1249.30 52.97 o -4 1 1 8638.83 9309.91 205.27 o -3 1 1 2947.62 3300.34 82.46 o -2 1 1 1918.90 2232.27 43.04 o -1 1 1 1603.24 1748.83 35.32 o 0 1 1 2447.04 1974.12 719.55 o 1 1 1 3186.37 3288.86 52.97 o 2 1 1 2020.97 2364.08 28.19 o 3 1 1 326.87 373.10 16.03 o 4 1 1 4536.89 4757.57 116.48 o 5 1 1 1985.57 2189.43 115.88 o 6 1 1 3361.08 3547.29 99.20 o 7 1 1 5123.54 5965.99 172.71 o -7 2 1 3614.42 4046.38 139.80 o -6 2 1 147.36 179.95 53.75 o -5 2 1 3349.95 3520.16 75.68 o -4 2 1 8827.19 9600.91 136.85 o -3 2 1 5489.85 5821.17 116.98 o -2 2 1 19563.20 20042.70 445.86 o -1 2 1 9248.33 9302.89 222.93 o 0 2 1 70.35 95.39 6.62 o 1 2 1 30643.78 30502.73 262.66 o 2 2 1 675.73 536.86 20.50 o 3 2 1 25221.93 25537.13 503.07 o 4 2 1 4136.31 4316.20 72.84 o 5 2 1 6553.34 7107.98 117.03 o 6 2 1 13.73 8.58 49.66 o 7 2 1 326.40 349.92 86.97 o -7 3 1 1010.35 1195.99 101.40 o -6 3 1 14851.20 16056.82 301.33 o -5 3 1 2073.11 2186.30 60.99 o -4 3 1 3385.30 3218.91 98.24 o -3 3 1 150.04 160.11 17.90 o -2 3 1 18815.71 19323.80 356.47 o -1 3 1 888.48 806.56 16.55 o 0 3 1 66937.70 61023.21 2022.91 o 1 3 1 98.59 85.07 11.31 o 2 3 1 18180.85 17734.12 172.16 o 3 3 1 2193.80 2218.84 58.49 o 4 3 1 1162.15 1241.21 40.34 o 5 3 1 3500.20 3636.43 73.30 o 6 3 1 588.08 625.17 77.25 o 7 3 1 1711.22 1474.14 137.95 o -7 4 1 1563.01 1276.25 104.28 o -6 4 1 2684.10 2668.74 146.70 o -5 4 1 10165.08 10339.78 295.77 o -4 4 1 27904.69 27413.98 727.28 o -3 4 1 25407.67 25019.19 507.26 o -2 4 1 36285.07 36454.39 642.30 o -1 4 1 6060.80 5560.79 79.46 o 0 4 1 19493.81 18321.08 289.15 o 1 4 1 260.97 239.34 13.91 o 2 4 1 327.77 351.57 26.49 o 3 4 1 598.52 588.15 23.73 o 4 4 1 323.70 320.69 28.82 o 5 4 1 1246.85 1250.49 53.06 o 6 4 1 23.40 -43.45 47.92 o 7 4 1 3010.34 3102.09 196.44 o -7 5 1 1591.53 1348.87 160.02 o -6 5 1 6684.76 6782.19 296.92 o -5 5 1 1922.29 1853.66 112.57 o -4 5 1 4602.50 4556.52 129.12 o -3 5 1 0.04 -10.77 18.53 o -2 5 1 352.78 373.21 20.02 o -1 5 1 12418.79 11685.99 369.71 o 0 5 1 3314.03 3299.99 42.45 o 1 5 1 3997.42 3989.85 48.16 o 2 5 1 4720.15 4825.67 99.32 o 3 5 1 1337.47 1340.08 41.94 o 4 5 1 135.35 107.04 36.42 o 5 5 1 307.82 332.64 45.42 o 6 5 1 290.76 329.67 59.59 o 7 5 1 2776.59 2649.26 346.53 o -6 6 1 1211.03 1223.11 81.96 o -5 6 1 283.46 298.51 57.39 o -4 6 1 524.24 531.79 46.35 o -3 6 1 224.38 202.78 29.01 o -2 6 1 8.98 16.52 33.86 o -1 6 1 49.13 29.73 16.89 o 0 6 1 26.88 3.95 21.36 o 1 6 1 388.00 386.74 27.59 o 2 6 1 2215.41 2150.18 66.22 o 3 6 1 487.85 483.57 33.81 o 4 6 1 5764.64 5578.74 214.10 o 5 6 1 1.21 -60.70 60.70 o 6 6 1 2621.04 2724.70 188.72 o -6 7 1 543.95 524.01 72.32 o -5 7 1 1087.36 1220.23 71.67 o -4 7 1 103.50 140.89 41.42 o -3 7 1 1915.93 1883.81 110.36 o -2 7 1 112.22 124.61 27.82 o -1 7 1 5155.74 5243.14 201.96 o 0 7 1 31.53 76.13 23.18 o 1 7 1 341.52 353.47 25.37 o 2 7 1 2097.20 2016.17 71.73 o 3 7 1 86.47 84.35 36.42 o 4 7 1 1024.85 960.07 52.90 o 5 7 1 1565.75 1565.94 74.74 o 6 7 1 79.35 247.86 92.96 o -5 8 1 0.32 187.60 63.80 o -4 8 1 16.19 156.55 54.55 o -3 8 1 655.94 788.03 108.30 o -2 8 1 21.58 118.14 45.25 o -1 8 1 1636.23 3067.82 1061.67 o 0 8 1 996.07 1093.99 48.74 o 1 8 1 11305.79 13596.63 792.39 o 2 8 1 1003.00 1005.64 72.84 o 3 8 1 9743.74 10142.76 480.07 o 4 8 1 553.25 397.84 76.22 o 5 8 1 1699.59 1537.73 120.55 o -5 9 1 2924.73 3077.54 145.42 o -4 9 1 603.90 741.24 76.55 o -3 9 1 112.64 311.25 56.95 o -2 9 1 30.97 -47.48 50.12 o -1 9 1 4873.28 5023.28 153.36 o 0 9 1 898.30 863.88 56.32 o 1 9 1 1418.91 1560.52 78.36 o 2 9 1 1728.14 1731.34 109.26 o 3 9 1 2898.88 3076.89 116.20 o 4 9 1 1840.73 2083.83 226.24 o 5 9 1 7284.13 7380.28 264.30 o -4 10 1 2854.03 2638.02 224.03 o -3 10 1 4658.70 4741.46 206.11 o -2 10 1 6359.40 6583.19 166.19 o -1 10 1 1339.92 1539.56 182.10 o 0 10 1 10598.29 11730.91 346.53 o 1 10 1 599.86 588.60 72.19 o 2 10 1 4670.14 4975.33 186.51 o 3 10 1 1868.97 1956.21 122.93 o 4 10 1 1276.64 1274.44 223.33 o -3 11 1 116.70 332.74 102.21 o -2 11 1 456.68 634.38 145.61 o -1 11 1 3907.22 4318.52 182.10 o 0 11 1 83.24 177.90 74.89 o 1 11 1 6569.87 7452.34 201.66 o 2 11 1 1319.30 1361.76 144.57 o 3 11 1 1268.02 1289.15 129.00 o -6 0 2 18197.27 22108.50 676.67 o -4 0 2 15048.86 16650.73 322.76 o -2 0 2 258.07 321.13 18.35 o 0 0 2 805.22 860.19 16.22 o 2 0 2 1319.28 1196.71 29.37 o 4 0 2 15651.48 16441.97 1009.28 o 6 0 2 845.97 1097.73 126.16 o -7 1 2 1548.27 1673.81 133.54 o -6 1 2 17.54 81.20 46.35 o -5 1 2 3769.06 4107.79 84.90 o -4 1 2 6656.01 7541.43 384.06 o -3 1 2 2266.52 2427.05 40.17 o -2 1 2 1106.29 969.69 21.36 o -1 1 2 2217.97 2291.73 70.63 o 0 1 2 170.23 194.17 7.49 o 1 1 2 11464.58 11786.88 450.27 o 2 1 2 250.68 225.69 10.46 o 3 1 2 23971.69 25386.03 827.71 o 4 1 2 650.18 654.60 30.62 o 5 1 2 15983.78 17349.45 354.44 o 6 1 2 5422.10 6013.39 176.58 o 7 1 2 6782.21 7534.03 198.34 o -7 2 2 107.60 167.52 77.48 o -6 2 2 793.90 878.25 58.03 o -5 2 2 97.01 126.79 59.59 o -4 2 2 685.94 766.42 37.51 o -3 2 2 35.56 60.06 14.55 o -2 2 2 93.58 78.55 10.46 o -1 2 2 3910.93 3882.98 73.94 o 0 2 2 9759.78 8788.99 843.16 o 1 2 2 31731.82 31621.29 1127.89 o 2 2 2 1063.64 1024.91 19.89 o 3 2 2 17627.42 17824.48 452.48 o 4 2 2 105.82 92.41 17.76 o 5 2 2 109.96 88.81 30.90 o 6 2 2 272.25 179.70 52.44 o 7 2 2 5861.06 6596.94 204.17 o -7 3 2 1411.97 1373.30 107.21 o -6 3 2 731.00 771.93 67.43 o -5 3 2 5229.09 5487.70 201.48 o -4 3 2 1241.41 1264.35 51.87 o -3 3 2 20323.42 20233.37 267.60 o -2 3 2 429.85 432.82 14.88 o -1 3 2 31365.31 30248.07 216.19 o 0 3 2 1190.67 1324.98 113.67 o 1 3 2 17.46 58.45 6.52 o 2 3 2 3732.28 3810.70 50.77 o 3 3 2 4066.31 3984.16 88.29 o 4 3 2 3408.05 3407.07 64.89 o 5 3 2 6703.80 6746.33 112.13 o 6 3 2 1851.58 1861.66 67.79 o 7 3 2 174.43 136.20 99.32 o -7 4 2 1320.83 1189.66 94.59 o -6 4 2 83.46 -4.34 45.19 o -5 4 2 1034.64 1063.12 59.45 o -4 4 2 1945.13 1960.89 44.15 o -3 4 2 183.97 173.80 17.41 o -2 4 2 6078.19 6040.31 79.47 o -1 4 2 9089.40 8759.73 279.21 o 0 4 2 117.30 125.87 11.23 o 1 4 2 26063.96 25064.62 400.61 o 2 4 2 1891.65 1909.90 31.64 o 3 4 2 11797.83 11634.14 131.32 o 4 4 2 1087.10 1064.67 45.81 o 5 4 2 411.57 449.41 81.67 o 6 4 2 782.31 818.19 69.62 o 7 4 2 6551.36 6321.46 294.66 o -7 5 2 17.23 -66.83 109.26 o -6 5 2 217.51 129.03 56.47 o -5 5 2 1768.85 1665.59 135.00 o -4 5 2 449.35 460.39 34.50 o -3 5 2 3392.51 3320.08 87.19 o -2 5 2 5500.04 5401.02 78.36 o -1 5 2 2246.38 2100.16 51.87 o 0 5 2 14351.89 13363.02 119.52 o 1 5 2 19071.28 18633.57 389.57 o 2 5 2 1886.95 1778.79 66.22 o 3 5 2 29700.30 29304.59 376.33 o 4 5 2 566.22 525.97 44.61 o 5 5 2 9207.23 9394.53 167.42 o 6 5 2 1867.23 1619.39 88.29 o 7 5 2 1144.63 1023.83 141.26 o -6 6 2 4345.00 4471.20 226.24 o -5 6 2 423.24 337.09 52.96 o -4 6 2 6628.92 6416.35 179.50 o -3 6 2 6540.79 6098.82 114.78 o -2 6 2 4775.98 4602.98 64.99 o -1 6 2 13419.26 12280.14 638.99 o 0 6 2 2097.25 2066.99 50.03 o 1 6 2 8510.45 8329.96 111.57 o 2 6 2 3879.75 3765.50 115.88 o 3 6 2 71.79 78.74 24.92 o 4 6 2 1863.39 1958.16 60.98 o 5 6 2 1198.41 1113.35 110.36 o 6 6 2 71.98 123.15 54.70 o -6 7 2 10.67 -14.95 67.39 o -5 7 2 2986.94 3246.60 137.70 o -4 7 2 1652.67 1601.39 77.25 o -3 7 2 4037.17 3998.21 123.60 o -2 7 2 3820.89 3686.52 112.57 o -1 7 2 235.44 197.83 35.04 o 0 7 2 3611.30 3660.41 84.98 o 1 7 2 8.84 3.98 36.42 o 2 7 2 2350.94 2393.90 115.88 o 3 7 2 29.93 2.88 28.14 o 4 7 2 4076.25 3797.50 180.99 o 5 7 2 1825.66 1788.78 90.55 o 6 7 2 4489.37 4555.03 180.38 o -5 8 2 2247.51 2266.99 97.94 o -4 8 2 3420.17 3270.18 251.62 o -3 8 2 883.95 881.95 56.57 o -2 8 2 1802.11 1647.99 84.98 o -1 8 2 145.82 184.66 36.50 o 0 8 2 444.78 439.92 35.24 o 1 8 2 4259.87 4522.32 193.13 o 2 8 2 2275.92 2143.12 57.40 o 3 8 2 8059.28 8309.90 277.01 o 4 8 2 351.48 358.73 73.10 o 5 8 2 1890.61 1926.03 120.27 o -5 9 2 1236.75 1575.42 274.80 o -4 9 2 1066.77 999.23 168.85 o -3 9 2 1176.34 1177.73 72.70 o -2 9 2 397.93 426.80 52.84 o -1 9 2 30.77 520.32 115.99 o 0 9 2 78.73 133.20 58.49 o 1 9 2 283.13 447.51 61.80 o 2 9 2 2330.23 2218.72 126.91 o 3 9 2 1877.35 1871.07 89.11 o 4 9 2 6860.81 6608.81 300.18 o 5 9 2 383.33 810.34 291.35 o -4 10 2 363.05 724.10 218.51 o -3 10 2 600.81 1146.48 187.61 o -2 10 2 24.52 488.95 220.72 o -1 10 2 1300.60 1355.54 68.30 o 0 10 2 2486.04 2919.67 425.99 o 1 10 2 734.32 718.97 78.27 o 2 10 2 3313.43 3382.67 179.69 o 3 10 2 18.47 252.87 87.19 o 4 10 2 517.67 522.26 114.84 o -2 11 2 5217.38 5722.65 217.10 o -1 11 2 103.31 171.73 103.17 o 0 11 2 3123.25 3308.22 170.68 o 1 11 2 2723.92 3113.50 228.45 o 2 11 2 47.50 208.47 85.21 o -7 0 3 1861.26 2027.77 126.28 o -5 0 3 1737.00 1854.50 103.22 o -3 0 3 51128.09 54317.81 1827.40 o -1 0 3 112769.63 115369.03 2855.79 o 1 0 3 11190.39 11352.84 129.42 o 3 0 3 6842.29 6854.61 172.04 o 5 0 3 15407.40 16659.84 414.83 o 7 0 3 1434.74 1343.61 129.68 o -7 1 3 6602.86 6903.14 177.07 o -6 1 3 2535.20 2915.06 121.40 o -5 1 3 18384.96 18972.22 264.34 o -4 1 3 15930.15 16614.43 289.04 o -3 1 3 9751.17 10573.46 120.36 o -2 1 3 12466.68 12470.31 204.27 o -1 1 3 9513.65 9830.82 203.06 o 0 1 3 11953.57 11978.90 304.60 o 1 1 3 53192.50 53375.38 1781.22 o 2 1 3 383.02 483.66 16.55 o 3 1 3 28446.23 29798.96 462.82 o 4 1 3 90.76 80.34 19.29 o 5 1 3 254.86 268.46 44.14 o 6 1 3 1191.47 1271.69 68.15 o 7 1 3 1883.60 1873.31 165.54 o -7 2 3 18.00 41.60 62.06 o -6 2 3 256.27 235.33 49.64 o -5 2 3 1304.78 1421.02 68.42 o -4 2 3 969.80 983.15 36.50 o -3 2 3 13848.13 14646.97 401.71 o -2 2 3 23353.34 24273.79 452.48 o -1 2 3 7990.65 7714.33 105.95 o 0 2 3 14211.97 12798.82 974.49 o 1 2 3 202.82 209.92 9.85 o 2 2 3 8730.09 8787.57 136.19 o 3 2 3 6522.16 6461.00 157.82 o 4 2 3 58.77 80.65 23.73 o 5 2 3 5346.50 5302.49 241.69 o 6 2 3 359.96 427.72 52.16 o 7 2 3 1065.64 1150.21 116.98 o -7 3 3 31.18 87.56 70.72 o -6 3 3 2145.54 2406.88 112.57 o -5 3 3 5.74 -9.85 52.97 o -4 3 3 1465.46 1418.95 62.91 o -3 3 3 1689.86 1727.10 47.71 o -2 3 3 270.08 292.33 14.55 o -1 3 3 4246.70 4006.50 41.86 o 0 3 3 7976.04 7377.73 368.61 o 1 3 3 4443.38 4401.22 81.67 o 2 3 3 33381.82 33117.52 504.70 o 3 3 3 801.41 853.77 37.52 o 4 3 3 33758.07 32689.72 877.37 o 5 3 3 53.88 69.71 20.91 o 6 3 3 9610.26 10148.56 197.14 o 7 3 3 107.71 142.46 80.33 o -7 4 3 58.44 34.38 72.91 o -6 4 3 23.78 -10.41 53.02 o -5 4 3 315.28 287.62 76.41 o -4 4 3 54.41 78.14 28.79 o -3 4 3 4888.29 4865.21 65.11 o -2 4 3 2221.24 2296.07 45.70 o -1 4 3 9774.90 9823.56 85.06 o 0 4 3 9630.61 9507.18 174.37 o 1 4 3 4240.89 4102.98 77.51 o 2 4 3 3179.04 3255.81 40.75 o 3 4 3 557.19 492.29 26.07 o 4 4 3 1696.37 1622.02 54.08 o 5 4 3 3770.54 3728.69 169.96 o 6 4 3 593.31 628.89 62.47 o 7 4 3 1091.69 982.54 95.39 o -7 5 3 28.37 37.32 64.44 o -6 5 3 16.11 1.29 57.15 o -5 5 3 1403.72 1298.88 61.82 o -4 5 3 49.60 50.03 28.60 o -3 5 3 626.18 621.43 25.25 o -2 5 3 5425.52 5274.16 67.32 o -1 5 3 7740.38 7723.69 210.79 o 0 5 3 19473.98 18580.91 163.95 o 1 5 3 27984.18 27453.47 862.04 o 2 5 3 11602.89 11017.85 197.56 o 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