data_2240897 _cell_angle_alpha 90.000 _cell_angle_beta 112.104 _cell_angle_gamma 90.000 _cell_length_a 14.8539 _cell_length_b 8.5969 _cell_length_c 16.4434 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7520 _cod_data_source_file hp2071Isup2.hkl _cod_data_source_block I _shelx_title ' C14 H24 Cl2 N4 Ni S2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.57 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -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 0 469.87 402.63 11.98 o 4 0 0 2229.36 2336.09 52.06 o 6 0 0 2816.02 2971.72 68.93 o 8 0 0 762.29 621.99 28.32 o 10 0 0 1740.16 1642.49 52.08 o 12 0 0 670.94 572.78 46.85 o 14 0 0 1599.54 1492.74 77.53 o 16 0 0 584.55 527.90 58.03 o 18 0 0 4536.05 4903.48 307.94 o 1 1 0 23446.17 29625.08 466.96 o 3 1 0 34211.99 39650.59 554.91 o 5 1 0 1391.30 1403.18 57.07 o 7 1 0 3129.11 2986.00 77.66 o 9 1 0 2748.05 2560.96 68.64 o 11 1 0 110.83 121.10 14.96 o 13 1 0 132.70 124.27 16.53 o 15 1 0 578.01 626.84 41.89 o 17 1 0 2082.69 2204.45 139.99 o 0 2 0 51511.54 57896.23 1043.92 o 2 2 0 6637.37 7753.85 115.64 o 4 2 0 45366.33 48789.79 626.03 o 6 2 0 12189.21 12724.52 174.05 o 8 2 0 9.39 20.10 11.96 o 10 2 0 1355.20 1215.89 30.93 o 12 2 0 2022.49 2004.31 72.68 o 14 2 0 4685.71 4623.63 111.91 o 16 2 0 82.52 67.43 23.52 o 18 2 0 374.77 504.83 52.85 o 1 3 0 22.95 16.88 4.10 o 3 3 0 11549.75 12420.64 184.34 o 5 3 0 5964.75 5942.76 87.70 o 7 3 0 4980.35 4738.82 94.29 o 9 3 0 520.81 564.53 21.20 o 11 3 0 4655.15 4305.02 86.82 o 13 3 0 6862.23 6560.53 140.05 o 15 3 0 401.97 224.93 135.03 o 17 3 0 2.71 -9.55 29.17 o 0 4 0 461.70 451.19 20.77 o 2 4 0 588.48 762.77 25.18 o 4 4 0 3812.60 3829.44 68.36 o 6 4 0 1515.91 1503.33 32.28 o 8 4 0 13103.38 12475.40 341.27 o 10 4 0 10511.70 10145.99 169.29 o 12 4 0 545.60 592.10 31.86 o 14 4 0 498.96 560.33 39.95 o 16 4 0 176.12 205.39 43.29 o 1 5 0 2222.82 2197.86 41.71 o 3 5 0 37.58 41.72 8.66 o 5 5 0 583.96 533.15 19.87 o 7 5 0 12194.76 11499.38 246.02 o 9 5 0 7418.70 7318.99 145.87 o 11 5 0 2365.11 2372.74 69.73 o 13 5 0 101.36 33.76 20.35 o 15 5 0 114.87 176.03 44.41 o 0 6 0 185.79 203.11 19.86 o 2 6 0 2135.46 2069.51 53.40 o 4 6 0 1072.24 1098.41 33.71 o 6 6 0 14.53 8.64 8.65 o 8 6 0 2644.88 2435.56 67.40 o 10 6 0 1450.14 1385.58 66.86 o 12 6 0 358.37 392.56 40.76 o 14 6 0 389.79 399.53 45.37 o 1 7 0 13.22 10.91 8.89 o 3 7 0 3986.14 3741.10 76.16 o 5 7 0 2468.03 2296.55 63.98 o 7 7 0 236.37 277.04 25.94 o 9 7 0 671.12 669.73 49.99 o 11 7 0 365.55 340.89 38.51 o 13 7 0 467.42 462.81 47.22 o 0 8 0 9.74 25.10 13.57 o 2 8 0 2871.18 2697.54 72.02 o 4 8 0 2176.03 2172.41 64.94 o 6 8 0 8.89 1.08 13.50 o 8 8 0 208.98 252.17 33.31 o 10 8 0 472.20 582.44 50.84 o 12 8 0 188.74 222.25 36.09 o 1 9 0 2339.30 2252.89 101.20 o 3 9 0 139.07 117.89 35.94 o 5 9 0 3.28 7.26 17.32 o 7 9 0 5.22 6.19 19.79 o 9 9 0 3.99 18.16 22.96 o 11 9 0 13.01 7.77 28.02 o 0 10 0 647.55 855.94 107.13 o 2 10 0 501.16 490.99 58.08 o 4 10 0 357.91 377.56 52.23 o 6 10 0 8.37 -3.06 56.26 o 8 10 0 614.74 616.62 68.76 o 1 11 0 45.00 19.82 51.87 o 3 11 0 134.86 157.70 174.78 o -17 1 1 2.74 18.57 18.09 o -15 1 1 353.88 254.19 85.18 o -13 1 1 1177.21 1069.52 59.40 o -11 1 1 3110.32 2777.08 61.12 o -9 1 1 11090.97 10867.84 154.75 o -7 1 1 821.90 802.93 20.01 o -5 1 1 1812.48 2061.91 35.62 o -3 1 1 2297.61 2659.96 39.33 o -1 1 1 3572.95 4329.07 71.53 o 1 1 1 2.14 -5.01 5.01 o 3 1 1 4557.52 5179.44 79.96 o 5 1 1 4959.88 5755.76 119.01 o 7 1 1 3681.10 3757.48 61.80 o 9 1 1 4348.49 4269.43 72.14 o 11 1 1 11.17 8.24 7.63 o 13 1 1 10.57 15.40 11.08 o 15 1 1 666.28 677.81 44.79 o 17 1 1 730.44 794.65 52.67 o -18 2 1 17.33 21.86 23.94 o -16 2 1 97.84 99.41 22.11 o -14 2 1 0.57 -0.01 13.44 o -12 2 1 203.86 185.70 17.95 o -10 2 1 4499.93 3943.70 103.31 o -8 2 1 12954.60 12314.09 171.24 o -6 2 1 7091.24 7263.52 112.99 o -4 2 1 1252.75 1387.45 27.58 o -2 2 1 10029.91 11750.90 170.47 o 0 2 1 1272.29 1417.88 24.03 o 2 2 1 82693.76 90230.95 1296.19 o 4 2 1 102.17 95.60 8.35 o 6 2 1 98.63 152.22 10.31 o 8 2 1 3891.20 3700.82 63.48 o 10 2 1 6334.52 6427.97 145.06 o 12 2 1 519.99 444.03 34.83 o 14 2 1 333.39 313.27 30.50 o 16 2 1 103.73 145.36 26.00 o -17 3 1 824.18 900.24 64.44 o -15 3 1 432.30 407.68 42.24 o -13 3 1 506.79 546.53 31.14 o -11 3 1 2206.99 2072.54 88.56 o -9 3 1 544.28 459.84 36.63 o -7 3 1 2715.94 2479.00 44.47 o -5 3 1 20737.04 21897.86 289.27 o -3 3 1 16.52 28.68 5.11 o -1 3 1 2081.55 2106.42 49.55 o 1 3 1 6498.13 6682.15 103.97 o 3 3 1 4262.75 4332.74 65.60 o 5 3 1 48.50 95.14 8.27 o 7 3 1 208.92 243.93 13.89 o 9 3 1 466.11 440.67 19.86 o 11 3 1 2488.36 2320.93 57.71 o 13 3 1 3623.71 3609.75 82.36 o 15 3 1 52.47 30.51 19.76 o 17 3 1 9.02 30.73 25.80 o -16 4 1 5.60 31.56 22.30 o -14 4 1 3705.10 3679.65 97.28 o -12 4 1 403.81 388.00 31.15 o -10 4 1 73.30 85.46 14.18 o -8 4 1 264.35 255.45 14.46 o -6 4 1 7040.20 6814.10 101.67 o -4 4 1 1564.11 1506.42 39.75 o -2 4 1 154.86 246.90 13.32 o 0 4 1 20.31 26.88 5.49 o 2 4 1 915.78 1075.36 36.39 o 4 4 1 31648.25 32254.16 422.79 o 6 4 1 299.16 289.28 15.96 o 8 4 1 1089.68 1027.18 28.85 o 10 4 1 1564.45 1589.10 57.15 o 12 4 1 1827.35 1748.16 51.70 o 14 4 1 1123.00 1234.22 57.04 o 16 4 1 61.85 82.23 33.53 o -15 5 1 1094.21 1173.63 69.82 o -13 5 1 50.78 53.04 18.79 o -11 5 1 180.56 229.03 24.07 o -9 5 1 22.30 27.50 12.73 o -7 5 1 179.38 142.83 15.79 o -5 5 1 1684.99 1770.59 40.63 o -3 5 1 562.13 623.21 33.93 o -1 5 1 9444.35 9157.46 131.52 o 1 5 1 1752.26 1651.13 38.64 o 3 5 1 4542.17 4410.76 80.27 o 5 5 1 158.76 164.44 12.23 o 7 5 1 3644.96 3542.30 73.70 o 9 5 1 45.15 68.10 12.87 o 11 5 1 197.49 175.66 26.94 o 13 5 1 236.16 264.45 34.84 o 15 5 1 56.19 41.06 25.32 o -14 6 1 90.82 96.22 28.14 o -12 6 1 21.32 33.54 19.24 o -10 6 1 2360.40 2100.86 65.05 o -8 6 1 198.37 207.66 21.50 o -6 6 1 1125.47 1100.79 35.19 o -4 6 1 134.99 150.60 14.19 o -2 6 1 6075.02 5925.76 161.53 o 0 6 1 20215.15 19361.38 264.26 o 2 6 1 1888.47 1748.25 52.44 o 4 6 1 3519.29 3380.91 69.14 o 6 6 1 284.78 316.74 18.39 o 8 6 1 3247.67 3210.49 190.89 o 10 6 1 128.82 171.55 26.55 o 12 6 1 1856.20 1814.58 76.84 o 14 6 1 34.46 13.40 25.58 o -13 7 1 49.33 53.84 23.73 o -11 7 1 232.95 277.92 34.97 o -9 7 1 324.14 277.14 33.02 o -7 7 1 64.32 107.76 22.19 o -5 7 1 51.45 45.28 13.61 o -3 7 1 692.31 705.99 29.17 o -1 7 1 8108.35 7694.77 119.33 o 1 7 1 4748.87 4408.79 90.57 o 3 7 1 4420.32 4205.00 122.77 o 5 7 1 325.74 325.27 22.29 o 7 7 1 4573.81 4333.70 101.64 o 9 7 1 22.69 9.92 20.55 o 11 7 1 5.45 -18.18 18.18 o 13 7 1 8.84 4.75 21.04 o -12 8 1 305.92 328.31 41.11 o -10 8 1 5.53 -8.05 18.39 o -8 8 1 4.32 0.17 18.64 o -6 8 1 1595.29 1525.49 54.86 o -4 8 1 4563.77 4470.93 106.21 o -2 8 1 109.82 123.13 19.06 o 0 8 1 645.38 668.84 31.18 o 2 8 1 2157.13 2066.33 53.99 o 4 8 1 3935.12 3764.12 92.85 o 6 8 1 641.98 713.47 44.29 o 8 8 1 169.33 173.09 28.27 o 10 8 1 265.61 354.26 41.21 o 12 8 1 622.82 628.93 57.70 o -11 9 1 522.21 530.20 64.69 o -9 9 1 28.39 65.17 25.65 o -7 9 1 957.95 1050.97 62.92 o -5 9 1 2690.76 2844.20 95.86 o -3 9 1 1144.09 1305.42 62.98 o -1 9 1 40.22 31.02 21.04 o 1 9 1 49.23 69.70 30.96 o 3 9 1 4581.98 4708.60 237.41 o 5 9 1 356.04 463.01 36.82 o 7 9 1 548.43 571.02 49.48 o 9 9 1 9.18 25.01 23.27 o -8 10 1 1271.35 1283.22 96.33 o -6 10 1 714.02 763.47 72.84 o -4 10 1 1073.87 1242.17 70.08 o -2 10 1 56.43 68.51 67.45 o 0 10 1 635.28 794.14 101.42 o 2 10 1 90.99 91.98 35.94 o 4 10 1 12.68 28.94 30.66 o 6 10 1 698.13 690.07 69.83 o 8 10 1 928.28 919.50 66.99 o -5 11 1 34.56 61.41 54.51 o -3 11 1 408.04 519.82 66.36 o -1 11 1 1228.90 1429.88 100.65 o 1 11 1 16.61 15.82 35.76 o 3 11 1 2.55 8.32 32.93 o -18 0 2 2277.69 2625.48 319.94 o -16 0 2 3396.95 3477.08 136.58 o -14 0 2 214.21 192.49 33.71 o -12 0 2 2487.45 2208.42 241.24 o -10 0 2 13535.02 12834.31 254.40 o -8 0 2 3069.99 3321.33 92.00 o -4 0 2 142.43 264.04 76.00 o -2 0 2 40608.93 45349.45 1582.68 o 2 0 2 34006.83 40373.93 889.21 o 4 0 2 27217.21 29357.82 539.59 o 6 0 2 23492.43 22685.04 425.99 o 8 0 2 17213.93 17747.52 343.51 o 10 0 2 416.95 401.30 36.22 o 12 0 2 3189.35 3191.47 91.24 o 14 0 2 294.38 318.24 45.09 o 16 0 2 1587.83 1687.25 97.03 o -17 1 2 1118.42 1296.12 61.53 o -15 1 2 5552.36 5592.39 129.26 o -13 1 2 221.40 178.20 22.43 o -11 1 2 10088.11 10067.82 164.80 o -9 1 2 101.99 150.76 14.12 o -7 1 2 1119.57 1168.90 24.55 o -5 1 2 590.52 689.86 18.41 o -3 1 2 1065.12 1058.77 23.45 o -1 1 2 67655.95 80464.52 1024.75 o 1 1 2 3815.37 4718.15 65.95 o 3 1 2 51493.36 57394.46 734.07 o 5 1 2 2543.45 2301.73 40.71 o 7 1 2 17269.23 18123.30 348.96 o 9 1 2 1571.28 1520.66 35.99 o 11 1 2 386.53 380.34 21.68 o 13 1 2 245.85 322.23 27.62 o 15 1 2 153.22 148.94 24.26 o 17 1 2 809.71 869.86 55.42 o -18 2 2 27.14 46.98 24.24 o -16 2 2 1987.81 2031.31 82.42 o -14 2 2 3608.65 3719.59 94.59 o -12 2 2 1690.09 1659.73 53.61 o -10 2 2 70.67 49.53 10.20 o -8 2 2 2690.72 2668.20 46.40 o -6 2 2 7473.51 7476.77 105.53 o -4 2 2 22217.04 24592.95 348.99 o -2 2 2 2000.40 2172.45 37.12 o 0 2 2 81.72 131.79 7.28 o 2 2 2 43222.24 49391.50 698.07 o 4 2 2 13030.01 13401.50 198.38 o 6 2 2 1193.58 971.66 30.04 o 8 2 2 400.01 449.51 41.88 o 10 2 2 5066.67 4580.27 112.83 o 12 2 2 2723.47 2448.34 81.59 o 14 2 2 1135.70 1177.16 53.13 o 16 2 2 3.53 -18.68 18.68 o -17 3 2 194.66 183.81 31.97 o -15 3 2 2069.52 2045.81 95.28 o -13 3 2 312.49 332.66 40.07 o -11 3 2 1932.56 1958.94 49.84 o -9 3 2 929.89 901.03 31.86 o -7 3 2 23612.06 23853.43 345.62 o -5 3 2 22488.38 22708.07 326.74 o -3 3 2 1270.35 1205.59 25.73 o -1 3 2 1643.88 1594.02 40.43 o 1 3 2 1489.84 1866.25 53.30 o 3 3 2 21655.04 22704.20 327.08 o 5 3 2 870.16 879.02 31.05 o 7 3 2 762.66 743.45 23.18 o 9 3 2 363.61 394.28 19.89 o 11 3 2 7355.92 6982.19 127.88 o 13 3 2 2619.16 2730.94 69.89 o 15 3 2 93.58 91.85 25.29 o -16 4 2 25.74 28.97 23.61 o -14 4 2 15.74 3.97 14.44 o -12 4 2 1266.76 1267.19 59.38 o -10 4 2 2833.29 2892.11 63.65 o -8 4 2 7828.72 7753.35 115.50 o -6 4 2 7083.03 6773.11 100.72 o -4 4 2 15482.34 16074.91 266.95 o -2 4 2 7893.41 7471.58 117.11 o 0 4 2 4389.71 4622.81 70.87 o 2 4 2 50.35 59.72 8.41 o 4 4 2 4996.93 5177.88 80.45 o 6 4 2 2278.73 2145.11 42.74 o 8 4 2 1546.14 1604.20 37.40 o 10 4 2 3051.25 2915.61 67.20 o 12 4 2 1681.89 1666.22 51.37 o 14 4 2 2568.94 2672.87 96.79 o 16 4 2 1249.76 1275.18 123.62 o -17 5 2 32.12 63.47 33.89 o -15 5 2 161.87 234.29 29.19 o -13 5 2 94.65 100.60 30.04 o -11 5 2 3196.69 2859.87 77.88 o -9 5 2 8235.46 7864.24 198.32 o -7 5 2 3082.92 2890.15 72.05 o -5 5 2 1081.55 1004.39 28.41 o -3 5 2 8255.58 8315.82 150.49 o -1 5 2 13770.25 13218.73 183.20 o 1 5 2 22.38 29.11 7.91 o 3 5 2 1656.22 1582.50 37.65 o 5 5 2 74.19 94.86 10.60 o 7 5 2 5422.34 5165.03 85.95 o 9 5 2 1329.46 1309.00 46.61 o 11 5 2 552.54 527.54 45.35 o 13 5 2 428.05 505.74 47.45 o 15 5 2 1775.74 1842.31 87.43 o -16 6 2 26.29 54.47 27.71 o -14 6 2 110.50 104.52 26.37 o -12 6 2 763.01 831.83 47.15 o -10 6 2 526.43 600.08 50.38 o -8 6 2 3406.43 3249.92 81.37 o -6 6 2 1630.83 1525.26 47.43 o -4 6 2 1626.06 1582.68 39.53 o -2 6 2 765.22 697.96 27.64 o 0 6 2 3067.28 3279.35 65.60 o 2 6 2 107.05 129.57 13.93 o 4 6 2 4.03 10.05 8.33 o 6 6 2 4894.91 4611.14 89.20 o 8 6 2 4.88 12.33 11.03 o 10 6 2 614.60 676.77 61.18 o 12 6 2 321.16 308.87 38.65 o 14 6 2 209.12 232.52 37.03 o -15 7 2 788.16 814.04 64.32 o -13 7 2 1685.54 1854.32 82.53 o -11 7 2 32.58 46.75 22.39 o -9 7 2 282.63 316.40 35.27 o -7 7 2 223.58 262.53 24.29 o -5 7 2 2998.27 2812.79 72.53 o -3 7 2 178.81 188.49 19.75 o -1 7 2 197.63 187.76 17.74 o 1 7 2 2780.46 2859.93 63.40 o 3 7 2 5722.29 5609.00 167.06 o 5 7 2 422.39 454.56 26.72 o 7 7 2 9.87 20.60 14.17 o 9 7 2 20.05 47.14 20.62 o 11 7 2 676.44 758.14 57.24 o 13 7 2 579.80 646.01 56.74 o -12 8 2 280.25 255.25 38.03 o -10 8 2 516.79 482.83 48.40 o -8 8 2 18.76 5.68 19.08 o -6 8 2 131.42 53.89 18.94 o -4 8 2 3.08 12.78 13.52 o -2 8 2 224.25 208.26 28.02 o 0 8 2 1004.49 847.19 40.65 o 2 8 2 1808.12 1796.10 50.25 o 4 8 2 3663.70 3732.32 92.55 o 6 8 2 1655.55 1594.18 57.56 o 8 8 2 933.69 835.91 57.27 o 10 8 2 369.04 402.13 46.69 o 12 8 2 201.44 231.57 37.70 o -11 9 2 148.78 220.42 36.92 o -9 9 2 111.03 45.51 24.52 o -7 9 2 434.87 497.42 58.40 o -5 9 2 248.80 303.79 36.33 o -3 9 2 4.50 14.27 18.15 o -1 9 2 272.64 257.47 31.33 o 1 9 2 886.10 972.45 55.89 o 3 9 2 458.56 427.13 34.24 o 5 9 2 347.56 420.43 35.55 o 7 9 2 1003.68 1077.17 66.17 o 9 9 2 368.80 344.20 42.47 o -8 10 2 0.63 6.29 31.14 o -6 10 2 641.59 754.36 74.71 o -4 10 2 133.03 197.12 34.37 o -2 10 2 725.72 845.64 75.05 o 0 10 2 1244.29 1267.27 88.07 o 2 10 2 349.72 401.64 52.80 o 4 10 2 13.94 58.33 33.36 o 6 10 2 560.04 609.04 111.29 o 8 10 2 269.70 360.88 57.56 o -5 11 2 0.28 28.44 59.24 o -3 11 2 11.52 17.39 38.03 o -1 11 2 1.56 -4.28 34.65 o 1 11 2 47.31 85.50 58.95 o 3 11 2 4.23 59.21 36.02 o -19 1 3 334.36 360.95 45.15 o -17 1 3 4.54 -5.97 16.58 o -15 1 3 2942.47 2914.00 82.49 o -13 1 3 1323.78 1186.22 57.69 o -11 1 3 1762.51 1787.24 85.84 o -9 1 3 519.54 436.21 20.40 o -7 1 3 988.89 1214.45 29.33 o -5 1 3 1979.39 2123.36 39.64 o -3 1 3 15484.54 18476.24 262.21 o -1 1 3 12089.64 14821.97 273.26 o 1 1 3 7021.78 8581.47 126.90 o 3 1 3 13475.17 15046.01 200.81 o 5 1 3 735.44 787.12 20.87 o 7 1 3 2628.34 2705.05 50.41 o 9 1 3 0.09 7.90 7.02 o 11 1 3 1185.16 1125.63 35.09 o 13 1 3 285.37 297.53 25.82 o 15 1 3 1289.21 1452.25 64.50 o 17 1 3 237.19 382.71 39.86 o -18 2 3 20.72 2.01 23.14 o -16 2 3 221.93 204.18 32.04 o -14 2 3 2281.94 2209.92 67.19 o -12 2 3 243.90 216.77 18.79 o -10 2 3 798.83 845.58 29.67 o -8 2 3 489.34 494.35 20.78 o -6 2 3 323.60 304.11 13.90 o -4 2 3 20221.80 23430.99 372.06 o -2 2 3 18191.89 21219.65 301.45 o 0 2 3 2830.40 3049.68 51.64 o 2 2 3 198.59 205.48 11.39 o 4 2 3 11244.12 12195.47 167.51 o 6 2 3 11.11 22.84 9.45 o 8 2 3 40.59 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