data_2105995 _cell_angle_alpha 90.000 _cell_angle_beta 109.970 _cell_angle_gamma 90.000 _cell_length_a 24.9406 _cell_length_b 16.5491 _cell_length_c 30.8713 _exptl_crystal_F_000 4868.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file pi5020cr7znsup6.hkl _[local]_cod_data_source_block cr7zn _shelx_title ' GT42d-04_CrZN_100K_APEX2 in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 489.55 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 0 252.4718 2.5399 -253.1636 0.0000 6 0 0 292.9359 3.2569 286.8296 0.0000 7 0 0 206.5275 2.6914 207.6838 0.0000 8 0 0 20.6574 0.8545 20.7936 0.0000 9 0 0 32.3271 0.8596 -30.6836 0.0000 10 0 0 27.2877 0.9172 -33.6142 0.0000 11 0 0 37.0895 0.9206 -42.9692 0.0000 12 0 0 185.4396 2.4429 187.7257 0.0000 13 0 0 12.2415 1.6000 9.2070 0.0000 14 0 0 36.3875 1.0450 -37.0318 0.0000 15 0 0 61.9392 1.0866 74.1660 0.0000 16 0 0 51.5960 1.0732 -45.0510 0.0000 17 0 0 166.6692 2.2371 -165.7776 0.0000 18 0 0 111.8612 1.6005 115.5415 0.0000 19 0 0 44.4398 1.5476 47.0522 0.0000 20 0 0 48.3432 2.4480 51.5136 0.0000 21 0 0 0.0000 5.2444 3.0265 0.0000 22 0 0 31.3795 1.5608 -26.1126 0.0000 23 0 0 14.3766 3.0230 -18.8137 0.0000 24 0 0 26.6821 3.0441 25.4083 0.0000 25 0 0 0.0000 6.9582 -4.0933 0.0000 26 0 0 9.3444 8.3355 10.7313 0.0000 27 0 0 8.4152 8.5210 13.0882 0.0000 28 0 0 12.2538 8.6948 -10.9092 0.0000 29 0 0 0.0000 9.1964 12.3301 0.0000 4 1 0 54.4495 0.4692 56.3542 0.0000 5 1 0 133.5181 1.0637 -123.1816 0.0000 6 1 0 167.5494 1.2781 165.4645 0.0000 7 1 0 50.0893 0.4989 -56.7140 0.0000 8 1 0 46.0166 0.4739 -58.2523 0.0000 9 1 0 58.0676 0.5342 -62.3288 0.0000 10 1 0 193.5455 1.6085 196.8746 0.0000 11 1 0 40.1891 0.6121 -33.7175 0.0000 12 1 0 58.9013 1.3325 -59.0065 0.0000 13 1 0 48.1046 0.6987 50.5821 0.0000 14 1 0 54.0034 0.7194 -53.8469 0.0000 15 1 0 101.4114 1.0306 -104.7758 0.0000 16 1 0 68.8171 0.8218 69.5795 0.0000 17 1 0 87.1190 0.9432 94.8594 0.0000 18 1 0 62.5856 0.8113 -63.3718 0.0000 19 1 0 21.5978 1.0821 -19.3507 0.0000 20 1 0 8.6165 3.0507 4.9569 0.0000 21 1 0 97.5594 1.4372 89.1856 0.0000 22 1 0 54.7380 1.2889 51.3678 0.0000 23 1 0 107.8565 1.5436 -107.4622 0.0000 24 1 0 30.4248 1.4333 -32.0090 0.0000 25 1 0 76.9941 1.8482 76.0737 0.0000 26 1 0 10.3450 6.0253 -2.9146 0.0000 27 1 0 23.5029 3.0742 -23.0922 0.0000 28 1 0 38.2410 2.8757 40.2033 0.0000 29 1 0 0.0000 7.9258 0.3634 0.0000 3 2 0 195.6064 1.3564 210.7081 0.0000 4 2 0 145.8546 1.0616 -133.9792 0.0000 5 2 0 78.7224 0.6150 82.1540 0.0000 6 2 0 126.5241 0.9298 126.2606 0.0000 7 2 0 21.4160 0.5208 15.5180 0.0000 8 2 0 44.7981 0.5460 34.8623 0.0000 9 2 0 97.2480 0.7883 -84.2425 0.0000 10 2 0 59.0479 0.6162 -61.7610 0.0000 11 2 0 11.9922 1.0228 -15.2305 0.0000 12 2 0 68.0720 0.6585 -65.0126 0.0000 13 2 0 10.5306 1.1813 -15.2224 0.0000 14 2 0 114.5961 1.0816 116.8433 0.0000 15 2 0 13.1319 1.2757 5.1575 0.0000 16 2 0 109.1341 1.2006 -112.4383 0.0000 17 2 0 120.0614 1.2955 119.2864 0.0000 18 2 0 6.6341 3.2951 6.4618 0.0000 19 2 0 43.7280 1.2386 -43.7328 0.0000 20 2 0 29.5586 1.4334 29.0760 0.0000 21 2 0 11.2344 3.2070 13.8019 0.0000 22 2 0 15.2545 2.4642 -16.0672 0.0000 23 2 0 10.9939 3.4609 7.4534 0.0000 24 2 0 27.8295 1.6594 -23.3702 0.0000 25 2 0 41.4489 1.4136 40.3118 0.0000 26 2 0 77.0969 1.5341 78.0988 0.0000 27 2 0 19.9117 3.6198 -20.5113 0.0000 28 2 0 25.5909 3.5666 -29.4330 0.0000 29 2 0 0.0000 7.6308 -7.9845 0.0000 1 3 0 226.5850 1.7488 -228.4605 0.0000 2 3 0 21.9557 0.9407 -21.8611 0.0000 3 3 0 92.4213 0.7344 88.2348 0.0000 4 3 0 275.6213 2.0522 -276.1187 0.0000 5 3 0 89.8528 0.7308 -88.8189 0.0000 6 3 0 51.6437 0.5412 50.1275 0.0000 7 3 0 52.0082 0.7953 44.4593 0.0000 8 3 0 79.6323 0.6986 -77.5337 0.0000 9 3 0 26.5622 0.5603 -20.6731 0.0000 10 3 0 138.0567 1.1193 -124.1343 0.0000 11 3 0 49.1014 0.5716 -44.2398 0.0000 12 3 0 90.9605 0.7685 100.7655 0.0000 13 3 0 53.1809 0.6424 -50.9504 0.0000 14 3 0 115.0921 1.2673 104.1356 0.0000 15 3 0 172.2547 1.3267 177.7042 0.0000 16 3 0 180.4034 1.5257 -180.2262 0.0000 17 3 0 88.5611 0.9714 -85.3260 0.0000 18 3 0 53.1770 1.0222 50.7710 0.0000 19 3 0 22.7685 1.7775 23.2160 0.0000 20 3 0 9.8590 3.7633 -15.6038 0.0000 21 3 0 14.0610 2.6760 13.1725 0.0000 22 3 0 76.4935 1.3595 -72.8217 0.0000 23 3 0 0.0000 5.4463 -8.1780 0.0000 24 3 0 40.9706 1.4700 44.5514 0.0000 25 3 0 0.0000 5.6079 7.8134 0.0000 26 3 0 4.7617 5.7135 6.3234 0.0000 27 3 0 15.8142 3.0529 18.4728 0.0000 28 3 0 29.8005 2.8558 -31.1234 0.0000 0 4 0 11.5425 1.4544 7.1216 0.0000 1 4 0 90.9638 0.8547 105.8892 0.0000 2 4 0 67.0177 0.6535 -45.0417 0.0000 3 4 0 300.5205 2.3217 306.9262 0.0000 4 4 0 93.2970 0.7347 97.8570 0.0000 5 4 0 23.0416 0.6918 22.6297 0.0000 6 4 0 72.3400 0.6479 -59.9607 0.0000 7 4 0 229.5022 1.9079 -231.5671 0.0000 8 4 0 184.1326 1.3972 -182.9308 0.0000 9 4 0 206.6664 1.6242 213.6568 0.0000 10 4 0 112.4301 0.9340 106.6684 0.0000 11 4 0 6.8637 2.0159 -2.3451 0.0000 12 4 0 187.9195 1.4961 180.8983 0.0000 13 4 0 27.5630 0.6818 -23.9063 0.0000 14 4 0 190.3116 1.5327 -188.1279 0.0000 15 4 0 25.4256 0.9860 24.3285 0.0000 16 4 0 36.9799 1.0607 -32.5887 0.0000 17 4 0 57.9767 0.7806 53.0807 0.0000 18 4 0 77.9299 0.9083 84.2378 0.0000 19 4 0 48.2442 1.0621 47.9281 0.0000 20 4 0 61.4916 1.3222 -63.3636 0.0000 21 4 0 25.9176 1.8147 -22.3072 0.0000 22 4 0 34.0232 1.5220 -34.4154 0.0000 23 4 0 0.0000 5.3867 -7.9593 0.0000 24 4 0 55.3094 1.5613 56.6943 0.0000 25 4 0 0.0000 5.6706 -1.2301 0.0000 26 4 0 43.4074 2.3313 -47.4052 0.0000 27 4 0 16.5135 4.9985 17.2771 0.0000 28 4 0 0.0000 7.0053 -2.2290 0.0000 1 5 0 234.3111 1.8208 237.9285 0.0000 2 5 0 71.7634 0.7386 74.3480 0.0000 3 5 0 101.4098 0.8725 -99.4210 0.0000 4 5 0 52.1051 0.6536 51.5582 0.0000 5 5 0 191.1999 1.4556 -203.6122 0.0000 6 5 0 61.4362 0.6586 -73.9223 0.0000 7 5 0 41.6232 0.6157 36.8835 0.0000 8 5 0 140.4760 1.0502 140.4740 0.0000 9 5 0 134.8607 1.1017 140.1519 0.0000 10 5 0 107.0077 0.9923 105.8843 0.0000 11 5 0 139.8251 1.1429 -147.5684 0.0000 12 5 0 76.6330 0.7885 -83.4943 0.0000 13 5 0 65.5442 0.7298 64.6634 0.0000 14 5 0 37.7220 0.7022 -37.7938 0.0000 15 5 0 108.1435 0.9617 106.0512 0.0000 16 5 0 49.6176 0.7587 56.9127 0.0000 17 5 0 79.4538 0.8904 -83.1638 0.0000 18 5 0 49.2706 1.0105 -51.0162 0.0000 19 5 0 30.2430 0.9303 -28.2426 0.0000 20 5 0 50.5016 1.5950 45.7082 0.0000 21 5 0 3.1836 5.5253 -11.5272 0.0000 22 5 0 33.8334 1.7095 39.3655 0.0000 23 5 0 32.6804 1.8307 31.0995 0.0000 24 5 0 38.5418 2.3462 -37.2536 0.0000 25 5 0 0.0000 5.8406 -7.9442 0.0000 26 5 0 11.9391 4.2429 2.6149 0.0000 27 5 0 28.8078 3.4318 28.0875 0.0000 28 5 0 0.0000 6.1603 -5.0034 0.0000 0 6 0 151.5158 1.8148 150.9583 0.0000 1 6 0 61.9787 0.7448 -47.1052 0.0000 2 6 0 105.3795 1.0523 -105.0591 0.0000 3 6 0 103.4706 0.9409 92.9062 0.0000 4 6 0 16.2957 0.9903 -5.1317 0.0000 5 6 0 78.3706 0.7510 78.5551 0.0000 6 6 0 120.9169 1.2044 128.8324 0.0000 7 6 0 114.8744 1.3485 117.8616 0.0000 8 6 0 100.0636 0.8844 108.0283 0.0000 9 6 0 32.2532 0.6418 -28.4645 0.0000 10 6 0 150.6267 1.2929 -146.7869 0.0000 11 6 0 30.6347 0.6848 39.9314 0.0000 12 6 0 41.1413 0.7402 -40.8245 0.0000 13 6 0 14.6426 1.3880 -13.3546 0.0000 14 6 0 50.8264 1.0308 50.7544 0.0000 15 6 0 0.0000 3.6891 -0.6784 0.0000 16 6 0 48.7966 0.7785 48.8835 0.0000 17 6 0 24.9853 1.2032 -26.3116 0.0000 18 6 0 22.5182 1.2944 26.6169 0.0000 19 6 0 54.2518 0.9570 -52.7905 0.0000 20 6 0 29.6483 1.3139 24.3814 0.0000 21 6 0 36.9205 0.9404 34.3649 0.0000 22 6 0 41.6377 1.5914 -38.1634 0.0000 23 6 0 26.3161 2.1661 23.4448 0.0000 24 6 0 1.1619 6.0351 -6.5743 0.0000 25 6 0 45.1978 1.6882 -41.0952 0.0000 26 6 0 48.6119 1.7365 44.2550 0.0000 27 6 0 10.3061 6.2270 -7.9399 0.0000 28 6 0 17.4785 4.6853 -17.0677 0.0000 1 7 0 211.0444 1.8279 199.2155 0.0000 2 7 0 5.9847 2.9910 -3.9995 0.0000 3 7 0 121.1038 1.1327 115.0368 0.0000 4 7 0 2.4810 3.3518 -2.5761 0.0000 5 7 0 0.0000 3.4587 0.6922 0.0000 6 7 0 55.6557 0.7268 56.8563 0.0000 7 7 0 96.7674 0.8792 -96.4676 0.0000 8 7 0 28.4708 0.7606 -24.3339 0.0000 9 7 0 105.7648 0.9384 114.0971 0.0000 10 7 0 13.0045 1.3670 -11.1212 0.0000 11 7 0 110.5274 1.0166 -111.0903 0.0000 12 7 0 79.3343 0.7961 -76.5373 0.0000 13 7 0 49.9746 0.8290 55.3162 0.0000 14 7 0 149.4100 1.2950 150.1766 0.0000 15 7 0 0.0000 4.0648 -4.0196 0.0000 16 7 0 14.1432 1.8022 10.1868 0.0000 17 7 0 10.1524 2.9640 -10.4327 0.0000 18 7 0 99.7291 1.2085 -102.1424 0.0000 19 7 0 32.0298 1.1448 -27.9904 0.0000 20 7 0 0.0000 4.5432 -6.5451 0.0000 21 7 0 71.4796 1.0577 72.1628 0.0000 22 7 0 6.2421 4.4376 5.3167 0.0000 23 7 0 36.2211 2.6972 -36.3066 0.0000 24 7 0 43.2600 2.0126 44.3428 0.0000 25 7 0 13.8955 4.6892 -11.7560 0.0000 26 7 0 12.8294 5.2107 -19.4618 0.0000 27 7 0 38.2998 2.2473 39.9765 0.0000 0 8 0 4.9814 4.6139 -9.0846 0.0000 1 8 0 90.7656 0.9445 93.2347 0.0000 2 8 0 89.0049 0.9383 89.8451 0.0000 3 8 0 6.7138 2.9024 -3.1779 0.0000 4 8 0 69.2678 0.8628 -71.1970 0.0000 5 8 0 136.8285 1.2035 -132.4387 0.0000 6 8 0 64.5980 0.7689 69.9574 0.0000 7 8 0 19.7912 1.0630 16.6102 0.0000 8 8 0 23.1336 0.9638 12.4610 0.0000 9 8 0 121.7794 1.0508 128.0894 0.0000 10 8 0 1.4377 4.1196 3.4373 0.0000 11 8 0 95.2269 0.9413 -92.0261 0.0000 12 8 0 46.0095 0.8196 -44.2142 0.0000 13 8 0 59.9719 0.8100 -63.5876 0.0000 14 8 0 89.8730 1.0658 83.1614 0.0000 15 8 0 61.4780 1.1236 57.7251 0.0000 16 8 0 26.9108 1.3066 -25.6309 0.0000 17 8 0 1.0173 4.6760 -1.3239 0.0000 18 8 0 13.8342 2.3591 -7.7216 0.0000 19 8 0 32.3221 1.2525 -26.9326 0.0000 20 8 0 35.3537 1.5006 34.1995 0.0000 21 8 0 46.1709 1.1949 44.1056 0.0000 22 8 0 33.3377 1.4053 38.6609 0.0000 23 8 0 23.1378 2.1667 -20.5454 0.0000 24 8 0 53.8316 1.2367 -55.6441 0.0000 25 8 0 11.7081 5.7475 11.1714 0.0000 26 8 0 19.2853 3.8295 18.6586 0.0000 27 8 0 5.3434 6.9874 8.6699 0.0000 1 9 0 162.8271 1.4654 -169.1057 0.0000 2 9 0 28.6068 0.9565 -31.2129 0.0000 3 9 0 58.5266 0.8634 62.5519 0.0000 4 9 0 25.2352 1.0715 -23.4937 0.0000 5 9 0 75.2216 0.9033 -79.0057 0.0000 6 9 0 119.1931 1.1475 122.5159 0.0000 7 9 0 205.3650 2.0416 217.2100 0.0000 8 9 0 62.6347 1.1848 -71.9654 0.0000 9 9 0 60.3602 1.1834 -68.2943 0.0000 10 9 0 25.0152 1.6894 21.4089 0.0000 11 9 0 63.9498 1.0615 -70.2284 0.0000 12 9 0 22.9584 1.2160 18.0378 0.0000 13 9 0 52.1752 0.8748 54.8700 0.0000 14 9 0 0.0000 3.8997 4.9457 0.0000 15 9 0 38.2806 1.3471 37.0321 0.0000 16 9 0 89.2839 1.3513 -91.0657 0.0000 17 9 0 108.2701 1.5125 -106.8241 0.0000 18 9 0 93.0751 1.3207 94.5467 0.0000 19 9 0 80.4952 1.2579 80.6107 0.0000 20 9 0 9.0519 4.6014 11.0533 0.0000 21 9 0 22.0851 2.0150 -24.2044 0.0000 22 9 0 47.5068 1.3563 -49.5283 0.0000 23 9 0 41.0040 1.3705 -44.4724 0.0000 24 9 0 17.6944 3.1701 15.3678 0.0000 25 9 0 18.8559 2.0539 21.3495 0.0000 26 9 0 20.7517 3.7411 21.5000 0.0000 0 10 0 0.0000 4.8858 1.6707 0.0000 1 10 0 15.0146 1.7077 14.4673 0.0000 2 10 0 18.8381 1.4367 -23.6205 0.0000 3 10 0 95.6831 1.0365 89.9752 0.0000 4 10 0 114.2658 1.2003 109.6038 0.0000 5 10 0 90.7938 1.0098 91.0933 0.0000 6 10 0 38.8497 0.9464 38.5649 0.0000 7 10 0 81.2904 0.9668 -83.7585 0.0000 8 10 0 39.3253 1.1100 -45.3806 0.0000 9 10 0 0.0000 4.1847 -5.0813 0.0000 10 10 0 54.7982 0.9018 52.5078 0.0000 11 10 0 16.7978 1.6002 17.1580 0.0000 12 10 0 21.3424 1.3685 -11.2955 0.0000 13 10 0 49.5774 1.1540 50.2266 0.0000 14 10 0 89.0751 1.1859 -89.2320 0.0000 15 10 0 49.9561 1.1872 -53.7472 0.0000 16 10 0 100.5734 1.5855 99.8137 0.0000 17 10 0 62.8971 1.6575 64.3452 0.0000 18 10 0 22.5636 2.2228 -22.6551 0.0000 19 10 0 5.2671 5.4077 10.1385 0.0000 20 10 0 0.0000 5.3964 -3.3585 0.0000 21 10 0 32.5077 1.6301 -35.3077 0.0000 22 10 0 31.1034 1.6655 -25.8172 0.0000 23 10 0 39.7543 1.9501 37.2224 0.0000 24 10 0 68.7093 1.6673 63.0977 0.0000 25 10 0 38.1394 1.7892 -33.8163 0.0000 1 11 0 113.7583 1.2248 115.2201 0.0000 2 11 0 93.4042 1.0544 -81.5908 0.0000 3 11 0 110.7419 1.1477 -114.0953 0.0000 4 11 0 148.3423 1.4714 141.7325 0.0000 5 11 0 94.8454 1.2496 99.2478 0.0000 6 11 0 23.3709 1.3806 -26.7808 0.0000 7 11 0 92.4831 1.0482 -91.3495 0.0000 8 11 0 73.0644 0.9919 -68.7130 0.0000 9 11 0 46.7140 1.0297 43.6317 0.0000 10 11 0 18.4484 2.4959 14.8841 0.0000 11 11 0 0.0000 4.4373 -9.9349 0.0000 12 11 0 18.9389 1.9398 21.0895 0.0000 13 11 0 2.2579 5.3762 -9.2512 0.0000 14 11 0 39.0549 1.2970 -36.4340 0.0000 15 11 0 4.0049 4.6322 -0.8619 0.0000 16 11 0 78.9876 1.5029 76.4402 0.0000 17 11 0 29.4658 3.0266 26.8107 0.0000 18 11 0 17.9139 3.2498 -20.8868 0.0000 19 11 0 46.4218 1.4149 -42.6467 0.0000 20 11 0 6.1045 5.6536 -8.1835 0.0000 21 11 0 43.0797 1.7550 42.0503 0.0000 22 11 0 0.0000 5.7080 5.0008 0.0000 23 11 0 2.7944 5.7606 -9.2600 0.0000 24 11 0 0.0000 6.2557 -3.4772 0.0000 0 12 0 182.2000 2.4755 -177.1458 0.0000 1 12 0 77.8656 1.1726 -87.6857 0.0000 2 12 0 153.2512 1.4401 150.3811 0.0000 3 12 0 142.3403 1.3616 147.6898 0.0000 4 12 0 28.4277 1.2754 20.2019 0.0000 5 12 0 87.0000 1.1023 -91.5107 0.0000 6 12 0 136.7384 1.3234 -139.7515 0.0000 7 12 0 49.0614 1.0225 -49.5898 0.0000 8 12 0 48.1393 1.0419 48.3112 0.0000 9 12 0 48.8767 1.1078 51.9856 0.0000 10 12 0 18.5343 1.8299 21.3074 0.0000 11 12 0 0.0000 4.5753 -4.5954 0.0000 12 12 0 51.7555 1.1764 -51.1724 0.0000 13 12 0 37.9969 1.7027 -35.5065 0.0000 14 12 0 48.1337 1.3300 47.8246 0.0000 15 12 0 0.0000 4.8396 1.2803 0.0000 16 12 0 0.0000 4.6295 2.2198 0.0000 17 12 0 17.5700 3.4887 24.9827 0.0000 18 12 0 0.0000 7.4070 -1.0058 0.0000 19 12 0 35.7731 1.7005 -37.3980 0.0000 20 12 0 12.2306 4.1137 -6.4202 0.0000 21 12 0 0.0000 5.8927 5.7173 0.0000 22 12 0 12.2927 5.4936 18.0616 0.0000 23 12 0 0.0000 5.9368 9.7159 0.0000 1 13 0 24.3625 1.5661 24.6140 0.0000 2 13 0 11.9607 2.8890 5.9070 0.0000 3 13 0 11.4184 3.1369 8.0763 0.0000 4 13 0 68.0494 1.1205 -64.7929 0.0000 5 13 0 106.8328 1.2363 -110.7014 0.0000 6 13 0 26.7456 1.4649 25.5280 0.0000 7 13 0 40.7141 1.2315 43.8205 0.0000 8 13 0 58.1524 1.1872 57.7423 0.0000 9 13 0 33.1454 1.3348 33.3192 0.0000 10 13 0 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