data_2105994 _cell_angle_alpha 90.000 _cell_angle_beta 110.092 _cell_angle_gamma 90.000 _cell_length_a 24.8611 _cell_length_b 16.5028 _cell_length_c 30.8503 _exptl_crystal_F_000 4851.86 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file pi5020cr7nisup5.hkl _[local]_cod_data_source_block cr7ni _shelx_title ' GT42d-04_CrNi_APEX2_100K in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 498.20 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 5 0 0 253.4525 1.2668 -253.9646 0.0000 6 0 0 311.8185 1.5128 306.3176 0.0000 7 0 0 195.0100 1.0088 196.0109 0.0000 8 0 0 9.3817 2.0800 -5.4269 0.0000 9 0 0 44.9778 0.7665 -46.2485 0.0000 10 0 0 2.3634 4.4024 1.5065 0.0000 11 0 0 46.8325 0.9019 -50.8216 0.0000 12 0 0 179.3861 1.1883 187.1742 0.0000 13 0 0 31.4961 1.1907 25.4097 0.0000 14 0 0 47.0356 1.0141 -48.0079 0.0000 15 0 0 64.9975 1.0213 78.6044 0.0000 16 0 0 42.9119 1.1790 -37.7797 0.0000 17 0 0 153.0170 1.2899 -149.6708 0.0000 18 0 0 118.4166 1.2057 121.5309 0.0000 19 0 0 34.1141 1.5757 33.0722 0.0000 20 0 0 56.6242 1.3827 59.2162 0.0000 21 0 0 0.0000 5.8650 2.9257 0.0000 22 0 0 23.4488 2.4265 -20.8400 0.0000 23 0 0 31.5729 1.9838 -35.6112 0.0000 24 0 0 38.0270 1.8046 33.8125 0.0000 25 0 0 2.1579 6.3751 10.0460 0.0000 26 0 0 7.7552 6.3323 4.1725 0.0000 27 0 0 0.0000 6.3437 -2.8546 0.0000 28 0 0 4.1102 6.4296 2.5112 0.0000 29 0 0 24.5397 2.6256 27.7572 0.0000 4 1 0 61.7743 0.3706 65.7625 0.0000 5 1 0 120.7128 0.4905 -109.7952 0.0000 6 1 0 168.5331 0.6363 164.8585 0.0000 7 1 0 62.2431 0.4820 -67.1650 0.0000 8 1 0 37.5895 0.5443 -47.9007 0.0000 9 1 0 60.6478 0.5120 -62.4848 0.0000 10 1 0 198.8718 0.8238 205.9870 0.0000 11 1 0 28.1030 0.8274 -21.0321 0.0000 12 1 0 81.1874 0.6305 -82.2554 0.0000 13 1 0 55.0483 0.6824 55.6048 0.0000 14 1 0 40.3269 0.7945 -40.4494 0.0000 15 1 0 112.3581 0.7320 -118.0562 0.0000 16 1 0 68.4970 0.7550 71.2221 0.0000 17 1 0 110.6897 0.7727 114.8432 0.0000 18 1 0 77.9074 0.7930 -75.5832 0.0000 19 1 0 37.7240 1.0238 -36.3608 0.0000 20 1 0 0.0000 4.7628 4.2084 0.0000 21 1 0 117.0533 0.9499 110.7194 0.0000 22 1 0 55.2924 1.0400 49.3149 0.0000 23 1 0 121.1434 0.9776 -121.9363 0.0000 24 1 0 40.6260 1.2438 -33.7824 0.0000 25 1 0 85.0365 1.0205 88.9137 0.0000 26 1 0 11.6876 3.5526 2.5316 0.0000 27 1 0 22.0415 2.0313 -25.1349 0.0000 28 1 0 44.2129 1.2440 42.0277 0.0000 29 1 0 0.0000 5.7375 -6.5339 0.0000 3 2 0 213.3088 0.7464 225.8872 0.0000 4 2 0 143.4438 0.5596 -131.3231 0.0000 5 2 0 98.7995 0.4728 97.8197 0.0000 6 2 0 116.7669 0.5127 114.4609 0.0000 7 2 0 18.5741 0.8221 15.8819 0.0000 8 2 0 51.9769 0.5076 39.7540 0.0000 9 2 0 97.4731 0.5535 -83.9008 0.0000 10 2 0 71.0037 0.5717 -72.0277 0.0000 11 2 0 6.9616 2.7067 -8.2093 0.0000 12 2 0 55.1898 0.6342 -52.9872 0.0000 13 2 0 21.0774 1.1250 -25.6796 0.0000 14 2 0 122.7141 0.7292 127.4049 0.0000 15 2 0 10.7171 2.2935 14.1978 0.0000 16 2 0 130.9734 0.7736 -130.5688 0.0000 17 2 0 132.2377 0.8060 131.9221 0.0000 18 2 0 17.7230 1.6761 12.2580 0.0000 19 2 0 45.1789 0.9815 -44.1255 0.0000 20 2 0 28.7011 1.3484 29.1987 0.0000 21 2 0 5.2481 4.9270 7.1492 0.0000 22 2 0 26.3043 1.5207 -25.9683 0.0000 23 2 0 21.3113 1.8483 19.9255 0.0000 24 2 0 21.3081 2.0197 -13.9823 0.0000 25 2 0 45.9803 1.2120 46.3734 0.0000 26 2 0 86.2342 1.0292 86.1109 0.0000 27 2 0 31.4734 1.5595 -26.8928 0.0000 28 2 0 48.6598 1.4238 -48.7258 0.0000 29 2 0 10.7594 4.4064 -14.2810 0.0000 1 3 0 214.0199 0.7655 -209.0779 0.0000 2 3 0 7.8092 1.1517 -5.7085 0.0000 3 3 0 95.9168 0.4863 94.3806 0.0000 4 3 0 274.8231 0.9863 -277.0594 0.0000 5 3 0 86.9757 0.4758 -88.4771 0.0000 6 3 0 45.0239 0.5436 43.3705 0.0000 7 3 0 40.6631 0.5614 37.2150 0.0000 8 3 0 74.6444 0.5341 -67.6280 0.0000 9 3 0 11.3535 1.6324 -2.2434 0.0000 10 3 0 137.4863 0.6604 -118.5180 0.0000 11 3 0 44.7579 0.6571 -41.4421 0.0000 12 3 0 113.5483 0.6605 115.2611 0.0000 13 3 0 49.3710 0.7329 -44.8452 0.0000 14 3 0 101.3558 0.7400 97.5019 0.0000 15 3 0 175.9184 0.8864 178.9071 0.0000 16 3 0 192.9818 0.9478 -194.8080 0.0000 17 3 0 88.1646 0.7806 -84.2621 0.0000 18 3 0 64.7844 0.8521 62.1196 0.0000 19 3 0 15.8246 2.1117 17.0477 0.0000 20 3 0 18.7596 1.8812 -22.0124 0.0000 21 3 0 5.5349 4.8986 6.5390 0.0000 22 3 0 87.9281 0.9219 -86.2642 0.0000 23 3 0 4.9345 5.1233 -1.7717 0.0000 24 3 0 63.7116 1.0141 66.6221 0.0000 25 3 0 10.2134 3.9141 4.3756 0.0000 26 3 0 0.0000 5.4202 -5.3645 0.0000 27 3 0 18.5364 2.7643 22.1793 0.0000 28 3 0 34.1857 1.6859 -36.5679 0.0000 0 4 0 23.7986 0.8993 31.1773 0.0000 1 4 0 93.7632 0.4624 105.6982 0.0000 2 4 0 73.8983 0.4977 -52.9499 0.0000 3 4 0 275.0508 1.0429 284.1616 0.0000 4 4 0 85.1631 0.5130 86.6668 0.0000 5 4 0 29.1026 0.6357 27.6509 0.0000 6 4 0 64.7577 0.5182 -51.0749 0.0000 7 4 0 243.2163 0.9360 -242.6157 0.0000 8 4 0 185.1351 0.8138 -183.8709 0.0000 9 4 0 206.4018 0.8893 214.9974 0.0000 10 4 0 108.5805 0.6362 98.2075 0.0000 11 4 0 0.0000 3.8214 -0.7549 0.0000 12 4 0 188.7558 0.8749 181.8598 0.0000 13 4 0 16.1502 1.5762 -14.9906 0.0000 14 4 0 201.1210 0.9814 -197.5049 0.0000 15 4 0 12.6530 2.2484 11.9108 0.0000 16 4 0 35.0519 1.0173 -33.1736 0.0000 17 4 0 67.4858 0.8053 62.7747 0.0000 18 4 0 85.3272 0.8204 89.2239 0.0000 19 4 0 45.1700 1.0123 45.8731 0.0000 20 4 0 63.7129 0.9376 -62.4478 0.0000 21 4 0 34.3252 1.2459 -29.8764 0.0000 22 4 0 33.0890 1.4475 -33.4447 0.0000 23 4 0 0.0000 5.2258 3.9438 0.0000 24 4 0 55.5749 1.1330 53.2865 0.0000 25 4 0 0.0000 5.3027 -3.2331 0.0000 26 4 0 49.8834 1.3532 -49.5445 0.0000 27 4 0 1.6472 5.7602 10.2032 0.0000 28 4 0 7.8028 6.9705 -6.6585 0.0000 1 5 0 229.0406 0.8675 231.3021 0.0000 2 5 0 72.2326 0.5137 72.1844 0.0000 3 5 0 94.5264 0.5554 -91.6275 0.0000 4 5 0 59.0079 0.5597 56.4280 0.0000 5 5 0 195.5099 0.8177 -203.4789 0.0000 6 5 0 60.7931 0.5649 -70.1914 0.0000 7 5 0 44.9217 0.6049 46.8272 0.0000 8 5 0 154.0302 0.7347 157.3773 0.0000 9 5 0 114.4718 0.6552 119.9376 0.0000 10 5 0 101.5879 0.6412 100.9570 0.0000 11 5 0 119.4700 0.7104 -133.3194 0.0000 12 5 0 84.9916 0.7029 -91.4741 0.0000 13 5 0 65.2292 0.7353 62.4892 0.0000 14 5 0 34.2759 1.0097 -32.7979 0.0000 15 5 0 122.2806 0.8340 118.5582 0.0000 16 5 0 45.1678 0.9672 47.6559 0.0000 17 5 0 89.6197 0.8707 -90.8520 0.0000 18 5 0 49.5486 1.0636 -50.6939 0.0000 19 5 0 40.5593 1.1582 -36.5854 0.0000 20 5 0 62.9399 0.9962 61.2629 0.0000 21 5 0 5.5668 5.2338 -12.5907 0.0000 22 5 0 32.4112 1.4433 33.7964 0.0000 23 5 0 36.3338 1.3726 37.0550 0.0000 24 5 0 53.2316 1.1420 -53.0035 0.0000 25 5 0 18.6251 2.6995 -19.3019 0.0000 26 5 0 30.1949 2.0404 26.8634 0.0000 27 5 0 21.9507 2.5270 24.9948 0.0000 28 5 0 21.4341 4.0334 -17.3294 0.0000 0 6 0 184.5242 1.0554 184.8156 0.0000 1 6 0 43.2834 0.5624 -27.7713 0.0000 2 6 0 134.9944 0.6336 -136.4986 0.0000 3 6 0 89.1067 0.5863 80.2561 0.0000 4 6 0 20.6064 1.0176 -15.2705 0.0000 5 6 0 82.1131 0.5961 85.3138 0.0000 6 6 0 140.4058 0.6982 146.5864 0.0000 7 6 0 129.3359 0.6613 133.2584 0.0000 8 6 0 134.1679 0.7159 137.4304 0.0000 9 6 0 48.8435 0.6883 -44.1566 0.0000 10 6 0 191.7941 0.9022 -188.3021 0.0000 11 6 0 33.7990 0.8954 39.2144 0.0000 12 6 0 28.9909 1.0133 -25.3838 0.0000 13 6 0 7.8077 3.3521 4.0035 0.0000 14 6 0 61.2474 0.8476 62.7925 0.0000 15 6 0 14.2364 2.1508 -13.9565 0.0000 16 6 0 38.5007 1.0612 35.6992 0.0000 17 6 0 42.6362 1.1141 -42.9039 0.0000 18 6 0 26.9711 1.5439 32.1746 0.0000 19 6 0 57.2843 1.0429 -55.3995 0.0000 20 6 0 43.9279 1.2072 40.9341 0.0000 21 6 0 57.5807 1.0775 56.9172 0.0000 22 6 0 63.5137 1.0690 -60.6748 0.0000 23 6 0 17.0036 2.4087 16.6866 0.0000 24 6 0 0.0000 5.4318 2.7159 0.0000 25 6 0 51.8667 1.4638 -47.6954 0.0000 26 6 0 58.6651 1.7484 53.4805 0.0000 27 6 0 1.3053 7.7047 -5.6391 0.0000 1 7 0 189.2174 0.7858 174.2796 0.0000 2 7 0 10.6563 1.5960 -15.4277 0.0000 3 7 0 129.3553 0.6816 124.9140 0.0000 4 7 0 16.0933 1.2784 -14.4997 0.0000 5 7 0 15.8483 1.3326 18.8510 0.0000 6 7 0 82.2214 0.6634 82.0402 0.0000 7 7 0 99.0187 0.6977 -98.6706 0.0000 8 7 0 39.2120 0.8456 -38.4677 0.0000 9 7 0 103.7168 0.6914 104.7110 0.0000 10 7 0 43.6213 0.7768 -41.5278 0.0000 11 7 0 129.9877 0.7693 -126.5590 0.0000 12 7 0 65.4270 0.7793 -62.0634 0.0000 13 7 0 88.7497 0.7910 91.3477 0.0000 14 7 0 169.2604 0.9446 171.7668 0.0000 15 7 0 13.1164 2.5296 -17.3526 0.0000 16 7 0 6.4445 4.8249 -5.0999 0.0000 17 7 0 20.3372 1.9165 -20.5131 0.0000 18 7 0 105.7223 0.9646 -110.2968 0.0000 19 7 0 23.0872 1.8871 -19.9527 0.0000 20 7 0 0.0000 5.1658 2.0449 0.0000 21 7 0 85.6753 0.9975 85.3013 0.0000 22 7 0 0.0000 5.1959 -2.6673 0.0000 23 7 0 57.4169 1.2490 -54.9117 0.0000 24 7 0 54.4083 1.5926 52.4029 0.0000 25 7 0 4.2365 6.7951 -2.4016 0.0000 26 7 0 16.9022 5.1981 -21.1145 0.0000 27 7 0 49.2797 2.3284 48.9469 0.0000 0 8 0 26.8878 1.2925 -32.1324 0.0000 1 8 0 97.1608 0.6094 96.2870 0.0000 2 8 0 104.2321 0.6691 101.5730 0.0000 3 8 0 1.1918 3.9360 -2.1079 0.0000 4 8 0 89.5903 0.6646 -88.1188 0.0000 5 8 0 144.0574 0.7627 -139.9026 0.0000 6 8 0 91.4790 0.6825 92.2834 0.0000 7 8 0 7.8049 2.3890 0.6784 0.0000 8 8 0 11.1353 2.2730 -13.9878 0.0000 9 8 0 123.0321 0.7968 126.6526 0.0000 10 8 0 0.0000 4.3887 2.2533 0.0000 11 8 0 103.6557 0.7426 -98.3384 0.0000 12 8 0 29.3812 1.0943 -19.2305 0.0000 13 8 0 43.0498 0.9384 -45.2899 0.0000 14 8 0 84.2553 0.8223 80.7358 0.0000 15 8 0 46.1224 1.0299 44.5751 0.0000 16 8 0 40.1713 1.1907 -37.9232 0.0000 17 8 0 10.6828 3.4452 -8.0412 0.0000 18 8 0 22.6353 1.8783 22.1471 0.0000 19 8 0 17.5282 2.3963 -14.7764 0.0000 20 8 0 23.6326 2.0089 24.4119 0.0000 21 8 0 33.4346 1.7966 31.0062 0.0000 22 8 0 34.5640 1.6427 36.6350 0.0000 23 8 0 16.8263 3.2450 -21.9220 0.0000 24 8 0 57.6544 1.6113 -58.9495 0.0000 25 8 0 17.1322 4.0300 19.6526 0.0000 26 8 0 21.9300 4.2095 21.2720 0.0000 1 9 0 145.5483 0.7097 -149.7948 0.0000 2 9 0 38.9842 0.8253 -37.3599 0.0000 3 9 0 55.8278 0.7342 57.5037 0.0000 4 9 0 7.9743 2.8943 -9.4922 0.0000 5 9 0 70.5454 0.7470 -74.5320 0.0000 6 9 0 114.5937 0.7579 113.4053 0.0000 7 9 0 205.1336 0.9814 211.4992 0.0000 8 9 0 71.3503 0.8253 -74.8632 0.0000 9 9 0 60.3816 0.8357 -64.9536 0.0000 10 9 0 17.1233 1.7909 13.8353 0.0000 11 9 0 73.8942 0.8218 -77.9219 0.0000 12 9 0 24.3426 1.4463 22.9924 0.0000 13 9 0 60.7556 0.8263 62.5324 0.0000 14 9 0 0.0000 4.6311 1.6815 0.0000 15 9 0 31.1497 1.3856 32.0252 0.0000 16 9 0 86.7625 0.9828 -87.6723 0.0000 17 9 0 111.8916 1.1407 -111.8684 0.0000 18 9 0 93.6734 1.1006 94.5503 0.0000 19 9 0 93.3002 1.1960 96.3617 0.0000 20 9 0 13.6996 3.6374 15.0456 0.0000 21 9 0 38.3800 1.6474 -42.2601 0.0000 22 9 0 64.5225 1.3297 -66.9664 0.0000 23 9 0 34.0984 2.2749 -36.0791 0.0000 24 9 0 22.4675 3.0452 26.9624 0.0000 25 9 0 0.0000 7.9584 11.6939 0.0000 26 9 0 20.7651 4.6804 24.2332 0.0000 0 10 0 11.4142 2.7650 -13.5473 0.0000 1 10 0 20.5755 1.2352 17.2545 0.0000 2 10 0 20.1894 1.3579 -28.6831 0.0000 3 10 0 86.0488 0.7554 76.9500 0.0000 4 10 0 130.4721 0.7715 120.0820 0.0000 5 10 0 112.7991 0.7874 110.2505 0.0000 6 10 0 25.8555 1.3209 27.2340 0.0000 7 10 0 108.2216 0.8025 -112.9809 0.0000 8 10 0 35.3264 1.0765 -41.1218 0.0000 9 10 0 6.0104 4.2683 8.5283 0.0000 10 10 0 48.3622 0.9509 45.0435 0.0000 11 10 0 23.2693 1.5299 26.8018 0.0000 12 10 0 8.0146 4.2991 -1.2867 0.0000 13 10 0 47.9332 1.0953 46.7929 0.0000 14 10 0 88.9818 1.0618 -89.5874 0.0000 15 10 0 50.5172 1.2255 -48.1279 0.0000 16 10 0 111.5473 1.2445 113.1447 0.0000 17 10 0 77.2352 1.2837 78.7873 0.0000 18 10 0 26.8171 2.2520 -32.7473 0.0000 19 10 0 0.0000 5.9227 1.6276 0.0000 20 10 0 0.0000 5.9929 -3.4097 0.0000 21 10 0 32.7395 1.8991 -36.7323 0.0000 22 10 0 35.7926 1.7996 -33.8728 0.0000 23 10 0 56.6868 1.8245 55.5421 0.0000 24 10 0 80.9737 1.7957 75.6974 0.0000 25 10 0 47.2400 2.7186 -45.4715 0.0000 1 11 0 142.1693 0.7543 146.8532 0.0000 2 11 0 44.2946 0.9313 -24.6751 0.0000 3 11 0 103.3154 0.8024 -105.0737 0.0000 4 11 0 111.7867 0.7887 108.9118 0.0000 5 11 0 72.7214 0.8387 73.4832 0.0000 6 11 0 45.2573 1.0118 -47.1293 0.0000 7 11 0 91.7694 0.8503 -88.3481 0.0000 8 11 0 41.7393 1.0388 -32.0717 0.0000 9 11 0 75.3432 0.9213 72.8752 0.0000 10 11 0 0.0000 4.9109 8.2135 0.0000 11 11 0 14.0213 2.6915 -18.2427 0.0000 12 11 0 20.4818 2.1596 27.2233 0.0000 13 11 0 24.7952 2.0668 -23.4144 0.0000 14 11 0 23.4344 2.2140 -23.8124 0.0000 15 11 0 30.2727 1.9988 29.1763 0.0000 16 11 0 74.6442 1.3389 70.0804 0.0000 17 11 0 13.2288 4.3513 9.0826 0.0000 18 11 0 20.5260 2.8858 -22.4693 0.0000 19 11 0 62.6056 1.4303 -62.6831 0.0000 20 11 0 17.6775 3.1680 -16.3800 0.0000 21 11 0 65.0960 1.4443 65.1440 0.0000 22 11 0 0.0000 6.1231 12.3346 0.0000 23 11 0 0.0000 7.0719 -10.3314 0.0000 24 11 0 18.2259 4.5488 -13.7591 0.0000 0 12 0 122.4848 1.0850 -116.3640 0.0000 1 12 0 82.8259 0.7538 -86.4730 0.0000 2 12 0 129.3768 0.8137 122.2191 0.0000 3 12 0 168.6954 0.9126 167.2374 0.0000 4 12 0 23.1887 1.5344 18.5504 0.0000 5 12 0 109.3488 0.8484 -110.7365 0.0000 6 12 0 128.0984 0.9040 -130.5592 0.0000 7 12 0 28.3821 1.4089 -26.2408 0.0000 8 12 0 62.3701 0.9620 64.4526 0.0000 9 12 0 47.3782 1.1845 47.3387 0.0000 10 12 0 3.2700 5.5336 3.4826 0.0000 11 12 0 2.7076 5.7001 -8.2271 0.0000 12 12 0 49.8589 1.5083 -47.2711 0.0000 13 12 0 30.8632 2.0444 -28.6849 0.0000 14 12 0 55.3134 1.5201 55.8949 0.0000 15 12 0 11.0215 5.1630 14.1260 0.0000 16 12 0 0.0000 6.1945 3.9550 0.0000 17 12 0 0.0000 6.3072 6.0579 0.0000 18 12 0 0.0000 6.2773 0.4053 0.0000 19 12 0 30.7542 2.2035 -29.0009 0.0000 20 12 0 4.0538 6.3028 -5.7501 0.0000 21 12 0 17.4363 3.4481 19.3899 0.0000 22 12 0 20.6195 3.2399 25.6019 0.0000 23 12 0 0.0000 7.0521 -6.7772 0.0000 1 13 0 64.0196 0.9465 60.9401 0.0000 2 13 0 12.3479 3.0882 14.3046 0.0000 3 13 0 0.0000 4.8705 -6.9585 0.0000 4 13 0 83.2359 0.9588 -80.4727 0.0000 5 13 0 131.6346 0.9746 -133.2422 0.0000 6 13 0 25.0192 2.0798 26.9644 0.0000 7 13 0 64.4204 1.2603 66.6227 0.0000 8 13 0 65.0303 1.2444 62.6632 0.0000 9 13 0 28.5126 2.0461 33.8814 0.0000 10 13 0 50.9088 1.5211 -45.3008 0.0000 11 13 0 26.9514 2.3442 -29.2695 0.0000 12 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