# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2 in P-1 Ni(C2N2H8)3.C2N2H9.SbSe4' _shelx_refln_list_code 4 _shelx_F_calc_maximum 289.49 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7703 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8293 _cell_length_b 9.6438 _cell_length_c 14.2831 _cell_angle_alpha 104.833 _cell_angle_beta 92.357 _cell_angle_gamma 109.866 _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 20381.43 20642.99 212.97 o 3 0 0 31074.28 29757.37 532.21 o 4 0 0 34.20 192.28 91.97 o 5 0 0 3380.27 3461.98 295.10 o 6 0 0 1163.89 1372.64 191.07 o 7 0 0 761.53 841.59 153.15 o 8 0 0 1373.33 1430.96 271.27 o 9 0 0 1705.64 1640.14 280.63 o 10 0 0 114.27 452.98 271.17 o -10 1 0 133.01 453.17 243.76 o -9 1 0 1267.51 1141.42 205.93 o -8 1 0 4284.41 4158.25 383.88 o -7 1 0 5709.19 5414.31 390.06 o -6 1 0 5188.49 5103.79 228.59 o -5 1 0 3263.58 3036.55 254.57 o -4 1 0 17604.99 16399.48 316.69 o -3 1 0 11515.93 10789.81 368.25 o -2 1 0 3847.46 3904.57 110.57 o 1 1 0 27334.65 27887.26 303.24 o 2 1 0 286.92 135.07 48.30 o 3 1 0 41.04 90.62 45.92 o 4 1 0 2054.36 1918.04 104.52 o 5 1 0 6160.48 6202.69 272.80 o 6 1 0 2511.33 2692.88 417.95 o 7 1 0 263.92 321.81 128.62 o 8 1 0 27.78 159.00 130.28 o 9 1 0 130.00 50.07 183.26 o 10 1 0 663.79 440.05 271.17 o -11 2 0 1512.51 1808.63 461.47 o -10 2 0 521.08 646.95 204.00 o -9 2 0 30.93 554.88 202.27 o -8 2 0 368.15 625.33 222.15 o -7 2 0 5470.84 4951.88 363.23 o -6 2 0 10140.56 9540.71 506.83 o -5 2 0 695.58 1008.83 147.45 o -4 2 0 36397.38 35808.80 846.90 o -3 2 0 4553.85 4697.43 117.39 o -2 2 0 543.92 764.57 42.15 o -1 2 0 334.84 407.43 46.32 o 0 2 0 23485.98 24516.82 320.91 o 1 2 0 130.59 240.50 61.87 o 2 2 0 19621.10 19532.47 877.97 o 3 2 0 16150.32 15661.09 316.80 o 4 2 0 2529.71 2525.52 153.75 o 5 2 0 3532.33 3453.07 207.22 o 6 2 0 4935.42 4722.73 252.88 o 7 2 0 1137.49 1097.41 223.30 o 8 2 0 19.91 106.90 138.81 o 9 2 0 1.83 -127.06 172.08 o -11 3 0 320.21 406.66 358.41 o -10 3 0 309.97 695.20 279.28 o -9 3 0 56.60 360.14 207.67 o -8 3 0 11.58 103.26 190.11 o -7 3 0 26.25 -128.54 168.88 o -6 3 0 2035.98 1921.15 168.11 o -5 3 0 3104.52 3286.26 202.07 o -4 3 0 94.50 525.74 138.96 o -3 3 0 32.72 109.05 107.12 o -1 3 0 11364.64 11574.20 204.45 o 0 3 0 34409.48 35045.39 393.04 o 1 3 0 1008.46 936.70 96.69 o 2 3 0 8890.17 9012.01 172.84 o 3 3 0 1083.00 1130.59 107.66 o 4 3 0 78.68 175.86 282.56 o 5 3 0 1576.85 1439.29 142.41 o 6 3 0 1350.60 1468.76 178.45 o 7 3 0 4816.45 4671.36 532.88 o 8 3 0 416.74 376.06 152.44 o 9 3 0 1588.68 1664.07 285.02 o -11 4 0 102.40 471.70 356.67 o -10 4 0 1433.27 1058.04 199.37 o -8 4 0 895.26 1353.53 267.50 o -7 4 0 875.01 1034.11 173.90 o -6 4 0 5106.85 5823.09 361.88 o -5 4 0 2413.42 2421.41 199.37 o -4 4 0 23445.86 23436.73 609.70 o -3 4 0 1538.00 1420.89 112.52 o -2 4 0 15107.17 14821.66 390.06 o -1 4 0 10856.97 11169.36 168.03 o 0 4 0 4374.21 4545.53 118.52 o 1 4 0 2954.58 2815.01 162.12 o 2 4 0 5581.35 5384.34 230.74 o 3 4 0 178.71 410.71 96.31 o 4 4 0 926.32 852.72 53.85 o 5 4 0 51.84 114.00 146.36 o 6 4 0 119.45 352.98 178.43 o 7 4 0 783.56 1075.81 326.17 o 8 4 0 12.09 243.69 195.61 o -11 5 0 568.84 603.71 343.35 o -10 5 0 175.38 184.51 258.82 o -9 5 0 1672.04 1576.83 246.08 o -8 5 0 526.21 376.74 102.29 o -7 5 0 922.56 931.63 149.96 o -5 5 0 503.25 629.58 163.09 o -4 5 0 5417.22 5704.97 258.04 o -3 5 0 687.79 808.68 125.26 o -2 5 0 6613.98 6643.09 207.19 o -1 5 0 616.02 726.39 43.86 o 0 5 0 7004.02 7198.07 167.09 o 1 5 0 64.12 175.98 91.86 o 2 5 0 891.87 899.10 100.36 o 3 5 0 2383.58 2512.22 163.38 o 4 5 0 258.23 561.95 218.48 o 5 5 0 2844.65 3179.80 243.73 o 6 5 0 999.50 884.09 175.71 o 7 5 0 40.91 210.42 189.49 o -11 6 0 5.68 301.08 281.01 o -10 6 0 212.45 227.94 281.40 o -9 6 0 311.12 546.78 219.44 o -8 6 0 4378.85 4122.35 415.34 o -7 6 0 6.40 110.59 167.53 o -6 6 0 8422.08 7709.69 458.00 o -5 6 0 5023.09 5366.83 335.44 o -4 6 0 57.02 226.78 102.68 o -3 6 0 7696.26 7571.31 403.96 o -2 6 0 6119.56 5827.99 431.84 o -1 6 0 118.85 274.62 129.56 o 0 6 0 3956.14 4229.85 108.62 o 1 6 0 381.12 629.45 93.45 o 2 6 0 1351.89 1421.04 251.77 o 3 6 0 2368.94 2357.24 178.70 o 4 6 0 2534.68 2701.49 219.24 o 5 6 0 71.00 286.19 147.45 o 6 6 0 620.96 692.38 184.88 o 7 6 0 22.25 305.73 188.77 o -11 7 0 362.10 149.38 231.41 o -10 7 0 267.31 407.82 209.22 o -8 7 0 772.89 930.85 229.87 o -7 7 0 356.28 578.82 184.90 o -6 7 0 3382.16 3402.64 276.77 o -5 7 0 453.99 610.66 165.60 o -4 7 0 150.73 156.53 98.24 o -3 7 0 2395.65 2353.52 118.61 o -2 7 0 18.48 150.58 71.62 o -1 7 0 4221.81 4242.06 147.86 o 0 7 0 4211.40 4596.08 555.94 o 1 7 0 2.63 133.05 108.14 o 2 7 0 21.53 -0.55 104.39 o 3 7 0 150.09 165.08 120.93 o 4 7 0 1166.63 1444.88 197.87 o 5 7 0 1782.06 1480.33 282.94 o 6 7 0 665.88 435.99 209.99 o -10 8 0 509.74 923.33 284.29 o -9 8 0 916.88 1191.21 286.80 o -8 8 0 208.04 346.63 152.86 o -7 8 0 21.31 179.11 181.04 o -6 8 0 14.16 169.26 187.79 o -5 8 0 146.61 421.90 176.02 o -4 8 0 21.36 56.51 67.88 o -3 8 0 8297.15 8558.84 487.04 o -2 8 0 8191.37 8050.95 323.53 o -1 8 0 2071.62 1999.28 145.76 o 0 8 0 15516.65 16088.86 1000.82 o 1 8 0 2380.07 2456.12 212.88 o 2 8 0 24.04 140.45 118.18 o 3 8 0 3.46 -63.08 206.71 o 4 8 0 625.47 545.29 135.31 o 5 8 0 2443.76 2569.45 374.85 o -10 9 0 41.87 176.02 140.89 o -9 9 0 1.29 143.79 211.53 o -8 9 0 200.87 397.59 253.61 o -7 9 0 5907.16 5576.24 541.95 o -6 9 0 4397.77 4830.28 440.05 o -4 9 0 4535.13 4407.86 268.00 o -3 9 0 1904.35 1866.86 206.13 o -2 9 0 2149.77 2152.99 169.08 o -1 9 0 692.03 890.34 367.09 o 0 9 0 1013.44 1158.33 230.06 o 1 9 0 3753.92 3601.32 268.89 o 2 9 0 2105.14 2423.20 256.20 o 3 9 0 247.28 313.24 142.44 o 4 9 0 726.97 747.85 192.87 o -9 10 0 1359.29 1538.43 388.90 o -8 10 0 37.58 21.23 169.65 o -7 10 0 4434.01 4584.78 703.88 o -6 10 0 7575.43 7160.79 870.06 o -5 10 0 1.36 353.97 220.02 o -4 10 0 4695.13 4875.06 467.84 o -3 10 0 580.06 640.58 163.67 o -2 10 0 11.95 111.17 155.17 o -1 10 0 1005.34 842.73 140.12 o 0 10 0 856.88 916.04 143.96 o 1 10 0 455.93 607.38 187.60 o 2 10 0 1128.72 1284.77 215.95 o -8 11 0 28.06 350.11 229.29 o -7 11 0 7.57 -207.48 207.48 o -6 11 0 510.17 436.38 128.93 o -5 11 0 1633.87 1438.45 275.61 o -4 11 0 632.46 761.59 188.76 o -3 11 0 6.30 76.82 146.30 o -2 11 0 629.06 682.07 184.90 o -1 11 0 1164.76 869.86 172.16 o 0 11 0 382.88 291.82 138.77 o -5 12 0 841.49 802.31 228.71 o -4 12 0 2520.87 2097.36 421.90 o -3 12 0 213.50 192.81 162.70 o 2 -12 1 86.72 24.90 161.35 o 3 -12 1 642.34 622.82 204.97 o 4 -12 1 1026.77 1062.29 270.98 o 5 -12 1 70.89 138.38 165.79 o 6 -12 1 1537.57 2108.17 454.14 o -1 -11 1 1670.34 1773.25 279.65 o 0 -11 1 1971.59 1883.12 234.50 o 1 -11 1 910.87 966.75 211.53 o 2 -11 1 2929.39 2539.73 414.18 o 3 -11 1 260.25 262.87 148.61 o 4 -11 1 20.73 160.19 152.09 o 5 -11 1 15.69 224.08 145.33 o 6 -11 1 164.16 349.91 158.26 o 7 -11 1 1112.57 1015.20 235.85 o 8 -11 1 590.81 618.00 232.57 o -2 -10 1 94.95 118.86 118.71 o -1 -10 1 3667.31 4010.00 477.59 o 0 -10 1 5010.59 4859.97 422.62 o 1 -10 1 182.75 280.17 198.99 o 2 -10 1 6211.24 6083.65 551.41 o 3 -10 1 898.97 833.09 97.94 o 4 -10 1 12.51 10.42 131.63 o 5 -10 1 107.34 303.98 163.86 o 6 -10 1 25.17 142.63 225.81 o 7 -10 1 2282.03 2473.72 362.07 o 8 -10 1 299.84 953.63 252.64 o 9 -10 1 2.38 190.49 189.72 o -4 -9 1 3328.86 3271.29 677.73 o -3 -9 1 15.78 246.25 140.80 o -2 -9 1 2225.69 1991.49 209.47 o -1 -9 1 397.61 472.95 118.34 o 0 -9 1 137.77 218.09 118.18 o 1 -9 1 1661.17 1887.13 151.89 o 2 -9 1 569.48 574.24 122.75 o 3 -9 1 944.49 985.72 106.06 o 4 -9 1 3148.56 3291.77 211.86 o 5 -9 1 3754.45 3392.81 212.53 o 6 -9 1 457.20 250.71 157.10 o 7 -9 1 613.50 749.43 207.86 o 8 -9 1 511.26 375.97 217.32 o 9 -9 1 25.16 231.80 192.81 o 10 -9 1 751.56 2650.32 542.53 o -5 -8 1 911.32 943.53 191.54 o -4 -8 1 4201.00 4010.80 450.98 o -3 -8 1 437.14 525.25 144.75 o -2 -8 1 290.75 319.88 92.17 o -1 -8 1 114.18 202.88 96.26 o 0 -8 1 591.01 656.39 89.75 o 1 -8 1 4871.03 4972.31 250.75 o 2 -8 1 10056.42 10419.28 399.48 o 3 -8 1 319.23 448.15 108.08 o 4 -8 1 1382.70 1477.82 133.17 o 5 -8 1 2959.08 2902.18 295.10 o 6 -8 1 5801.04 6006.25 510.88 o 7 -8 1 1805.22 1897.99 233.34 o 8 -8 1 1012.89 740.36 180.07 o 9 -8 1 3329.79 3262.14 456.64 o 10 -8 1 947.15 977.37 254.96 o -6 -7 1 135.35 314.37 184.09 o -5 -7 1 2370.54 2450.68 376.45 o -4 -7 1 632.92 635.60 272.62 o -3 -7 1 3159.09 3137.07 226.98 o -2 -7 1 11933.42 12304.83 1506.10 o -1 -7 1 3868.80 3672.49 629.96 o 0 -7 1 297.12 277.73 29.53 o 1 -7 1 9206.52 9420.32 264.77 o 2 -7 1 8221.53 8506.64 302.90 o 3 -7 1 282.30 361.21 118.70 o 4 -7 1 42.63 190.49 121.98 o 5 -7 1 56.96 478.26 145.72 o 6 -7 1 4465.20 4485.39 319.42 o 7 -7 1 11169.14 12068.47 921.40 o 8 -7 1 13.97 519.56 228.52 o 9 -7 1 4277.60 4105.94 544.46 o 10 -7 1 683.09 629.58 277.73 o 11 -7 1 149.39 370.95 224.08 o -7 -6 1 2.56 183.27 178.64 o -6 -6 1 454.63 265.43 183.17 o -5 -6 1 4750.39 4549.21 433.20 o -4 -6 1 5446.84 5612.65 465.43 o -3 -6 1 3036.27 2944.09 385.33 o -2 -6 1 16985.48 17595.04 1086.90 o -1 -6 1 5703.84 5542.87 465.91 o 0 -6 1 12.13 107.58 30.60 o 1 -6 1 1183.83 1205.59 83.41 o 2 -6 1 9234.90 9624.54 326.54 o 3 -6 1 5908.48 5899.91 328.10 o 4 -6 1 191.69 211.72 120.24 o 5 -6 1 454.34 548.90 115.80 o 6 -6 1 157.67 289.31 97.66 o 7 -6 1 225.66 363.42 187.41 o 8 -6 1 1010.46 956.72 178.72 o 9 -6 1 54.25 331.19 207.86 o 10 -6 1 23.01 5.21 262.29 o 11 -6 1 177.25 19.69 249.17 o -8 -5 1 1737.25 1810.20 347.69 o -7 -5 1 181.36 329.30 158.69 o -6 -5 1 3987.90 4080.67 432.62 o -5 -5 1 2734.03 2700.21 209.15 o -4 -5 1 751.77 749.85 138.19 o -3 -5 1 418.23 356.73 85.10 o -2 -5 1 622.30 655.29 104.87 o -1 -5 1 124.02 265.57 112.42 o 0 -5 1 1.18 27.58 13.20 o 1 -5 1 9797.91 9738.50 159.76 o 2 -5 1 411.86 519.76 79.90 o 3 -5 1 13464.59 13788.71 393.15 o 4 -5 1 2274.74 2483.37 174.86 o 5 -5 1 3131.15 2821.51 203.04 o 6 -5 1 16.45 125.84 104.99 o 7 -5 1 3259.60 3307.11 268.08 o 8 -5 1 154.52 556.04 245.50 o 9 -5 1 3163.74 3341.85 380.22 o 10 -5 1 522.84 799.61 280.82 o 11 -5 1 334.58 436.77 261.33 o -8 -4 1 1712.47 1843.21 308.13 o -7 -4 1 78.51 8.48 151.60 o -6 -4 1 2964.57 3127.52 247.69 o -5 -4 1 23.40 407.84 150.10 o -4 -4 1 667.37 889.96 133.08 o -3 -4 1 581.44 557.23 80.97 o -2 -4 1 1508.47 1769.91 181.81 o -1 -4 1 749.91 774.05 95.34 o 1 -4 1 2166.09 2157.06 74.16 o 2 -4 1 7453.80 7392.40 225.04 o 3 -4 1 43.82 72.76 76.24 o 4 -4 1 3334.46 3320.42 196.28 o 5 -4 1 1638.10 1649.60 166.95 o 6 -4 1 5.59 345.48 159.81 o 7 -4 1 105.52 341.23 152.86 o 8 -4 1 2597.35 2294.42 277.15 o 9 -4 1 895.06 1306.05 291.82 o 10 -4 1 552.96 708.90 273.49 o 11 -4 1 716.71 597.15 194.74 o -9 -3 1 2.17 235.72 181.56 o -8 -3 1 268.89 431.59 164.61 o -7 -3 1 17.33 -13.06 141.11 o -6 -3 1 1725.12 2867.56 904.89 o -5 -3 1 2954.25 2907.52 184.90 o -4 -3 1 58.22 308.92 86.86 o -3 -3 1 14103.10 14186.40 226.09 o -2 -3 1 1156.39 1056.56 56.61 o -1 -3 1 6792.78 6563.54 123.26 o 0 -3 1 6738.86 7013.77 279.01 o 1 -3 1 4200.04 4140.54 94.48 o 2 -3 1 248.59 10.23 50.18 o 3 -3 1 531.88 608.73 73.15 o 4 -3 1 5386.58 5583.19 228.90 o 5 -3 1 7841.06 7188.97 285.26 o 6 -3 1 232.67 279.08 92.26 o 7 -3 1 5687.53 5088.33 342.58 o 8 -3 1 3238.13 3445.10 360.72 o 9 -3 1 262.86 317.49 155.75 o 10 -3 1 1188.95 1033.72 288.35 o 11 -3 1 1163.29 1324.58 380.99 o -9 -2 1 9.58 -42.24 231.70 o -8 -2 1 138.47 203.78 159.71 o -7 -2 1 62.51 -11.40 136.86 o -6 -2 1 1361.74 1634.43 166.46 o -5 -2 1 119.37 362.16 125.52 o -4 -2 1 662.94 559.36 91.09 o -3 -2 1 5985.66 6503.78 157.41 o -2 -2 1 5403.47 5408.83 82.95 o -1 -2 1 6955.50 7298.43 87.80 o 0 -2 1 36762.56 35800.39 374.01 o 1 -2 1 10471.23 9979.99 166.06 o 2 -2 1 2473.68 2662.75 80.83 o 3 -2 1 630.65 544.65 55.58 o 4 -2 1 10931.17 9966.48 316.52 o 5 -2 1 4291.06 4131.61 232.95 o 6 -2 1 1466.09 1469.72 179.88 o 7 -2 1 5635.47 5759.79 408.59 o 8 -2 1 77.95 228.13 203.23 o 9 -2 1 26.14 170.04 206.32 o 10 -2 1 451.92 216.74 265.77 o 11 -2 1 2.03 124.49 352.62 o -10 -1 1 367.50 410.32 259.40 o -9 -1 1 96.11 335.32 173.65 o -8 -1 1 1113.19 1274.89 167.26 o -7 -1 1 11723.94 11840.92 647.36 o -6 -1 1 648.66 672.14 138.66 o -5 -1 1 19114.08 18631.21 627.16 o -4 -1 1 16119.02 14992.03 312.92 o -3 -1 1 8805.91 8876.70 129.74 o -2 -1 1 2402.65 2354.30 45.26 o -1 -1 1 6504.99 6010.15 65.69 o 3 -1 1 14948.91 14780.55 387.94 o 4 -1 1 10178.19 9933.86 332.35 o 5 -1 1 3795.39 3177.02 200.53 o 7 -1 1 111.24 700.21 208.83 o 8 -1 1 83.80 102.87 211.34 o 9 -1 1 9.60 214.43 199.95 o 10 -1 1 2100.82 2322.98 451.43 o -10 0 1 1096.51 1109.96 320.00 o -9 0 1 109.59 363.42 165.36 o -8 0 1 2655.82 2684.03 213.10 o -7 0 1 5415.22 5696.60 356.48 o -6 0 1 2211.31 2012.32 162.03 o -5 0 1 2632.49 2674.12 320.77 o -4 0 1 23406.07 22906.89 724.66 o -3 0 1 9801.74 9614.13 204.10 o 1 0 1 5111.34 5657.59 107.52 o 2 0 1 767.88 1082.29 65.80 o 3 0 1 3582.97 3715.73 126.41 o 4 0 1 6698.87 6479.98 237.88 o 5 0 1 37.51 54.27 116.81 o 6 0 1 18646.28 18571.69 998.21 o 7 0 1 7633.64 7501.02 348.48 o 8 0 1 130.70 466.49 194.35 o 9 0 1 2337.40 2291.52 331.77 o 10 0 1 1076.75 1341.37 365.16 o -11 1 1 2161.74 2126.70 477.88 o -10 1 1 1069.79 922.94 234.31 o -9 1 1 834.13 897.66 215.39 o -8 1 1 1792.98 1787.40 328.59 o -7 1 1 326.62 573.24 135.87 o -6 1 1 24.39 182.21 115.13 o -5 1 1 18502.88 17603.75 356.61 o -4 1 1 2801.78 2642.94 80.60 o -3 1 1 12819.07 12400.33 162.87 o -2 1 1 29215.23 29148.77 259.94 o -1 1 1 5340.94 5482.31 104.65 o 0 1 1 140.87 247.09 23.28 o 1 1 1 3099.99 3176.16 48.81 o 2 1 1 11281.57 10808.80 287.00 o 3 1 1 9090.04 8540.38 288.73 o 4 1 1 16706.16 16917.79 731.29 o 5 1 1 475.96 646.89 193.68 o 6 1 1 11775.05 12145.61 773.17 o 7 1 1 17237.97 17610.74 918.48 o 8 1 1 300.76 245.31 142.63 o 9 1 1 1345.80 1189.67 300.12 o 10 1 1 883.12 850.37 328.49 o -11 2 1 300.69 288.35 241.06 o -10 2 1 1173.50 921.01 217.51 o -9 2 1 449.58 778.38 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