# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' trop = C9H5O4Rh = tropolone-Rh(CO)2 8 aug 03 3-28 deg' _shelx_refln_list_code 3 _shelx_F_calc_maximum 255.05 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8106 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 3.6830 _cell_length_b 21.8560 _cell_length_c 11.2960 _cell_angle_alpha 90.000 _cell_angle_beta 96.317 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 148.4714 1.6062 144.6141 0.0000 2 0 0 47.3266 1.6889 46.3263 0.0000 3 0 0 11.3533 2.1140 -7.4795 0.0000 4 0 0 14.2196 2.9268 -11.4325 0.0000 1 1 0 9.2619 2.3418 8.0038 0.0000 2 1 0 25.5170 1.4109 -26.3848 0.0000 3 1 0 19.8005 1.7896 -19.1996 0.0000 4 1 0 13.2600 3.9938 -13.3315 0.0000 1 2 0 67.3670 2.7391 71.6178 0.0000 2 2 0 14.1414 1.3412 15.4405 0.0000 3 2 0 9.3819 2.4017 -3.6358 0.0000 4 2 0 2.3956 6.6964 -5.9139 0.0000 1 3 0 58.2168 3.2377 -62.4924 0.0000 2 3 0 55.1965 1.5977 -59.1097 0.0000 3 3 0 38.1482 5.8587 -38.2026 0.0000 4 3 0 20.3552 4.3433 -19.9527 0.0000 0 4 0 154.1091 0.5558 -142.5048 0.0000 1 4 0 31.2774 0.7641 -33.9117 0.0000 2 4 0 32.9022 1.6798 -33.4825 0.0000 3 4 0 0.0000 5.3482 -2.5041 0.0000 4 4 0 6.3538 4.5393 1.6672 0.0000 1 5 0 37.4252 1.5709 39.6155 0.0000 2 5 0 20.3589 1.2044 -19.9164 0.0000 3 5 0 12.6854 2.5690 -14.2942 0.0000 4 5 0 0.0000 6.0038 -4.2909 0.0000 0 6 0 128.7333 0.7492 -117.9641 0.0000 1 6 0 78.0750 2.1970 -80.2234 0.0000 2 6 0 16.8690 2.1538 -19.1039 0.0000 3 6 0 2.9662 5.6772 -2.4729 0.0000 4 6 0 10.3569 3.2978 6.4601 0.0000 1 7 0 42.5981 0.8771 45.1469 0.0000 2 7 0 46.7702 1.1350 50.1506 0.0000 3 7 0 30.1568 2.1504 29.8552 0.0000 4 7 0 9.8132 3.5489 10.8135 0.0000 0 8 0 29.9692 1.1021 -28.0286 0.0000 1 8 0 41.5384 1.0761 -41.8241 0.0000 2 8 0 21.8016 3.7774 -20.5823 0.0000 3 8 0 1.7411 3.6844 -1.3020 0.0000 4 8 0 4.8184 4.9568 4.6558 0.0000 1 9 0 21.1447 1.0607 22.1221 0.0000 2 9 0 58.6167 1.2646 60.5027 0.0000 3 9 0 32.5579 4.2947 30.1997 0.0000 4 9 0 19.0341 2.3316 15.5295 0.0000 0 10 0 76.1684 1.0812 73.3873 0.0000 1 10 0 48.0845 3.0819 48.6244 0.0000 2 10 0 20.8329 2.1404 20.8101 0.0000 3 10 0 0.0000 4.3614 -0.4730 0.0000 4 10 0 4.5794 5.2842 -4.0631 0.0000 1 11 0 5.4871 3.1947 2.4115 0.0000 2 11 0 6.2543 4.2202 -2.6872 0.0000 3 11 0 4.4701 3.8748 0.2338 0.0000 4 11 0 1.4191 5.6692 0.0298 0.0000 0 12 0 83.8339 1.1662 79.6603 0.0000 1 12 0 73.1147 1.4787 74.3776 0.0000 2 12 0 34.5548 3.6259 34.6352 0.0000 3 12 0 7.2373 5.6187 6.1950 0.0000 4 12 0 0.0000 5.3670 -7.6877 0.0000 1 13 0 24.4284 1.6901 -26.5488 0.0000 2 13 0 47.2336 4.3612 -47.3448 0.0000 3 13 0 26.5657 2.5281 -26.7590 0.0000 0 14 0 7.8521 4.6832 -6.6897 0.0000 1 14 0 8.6528 6.2203 -7.8493 0.0000 2 14 0 0.0000 4.6913 -4.4001 0.0000 3 14 0 10.2993 2.5477 1.7776 0.0000 1 15 0 21.0240 1.4558 -21.8857 0.0000 2 15 0 30.4027 1.5128 -31.2321 0.0000 3 15 0 25.7277 3.3507 -23.1842 0.0000 0 16 0 70.9140 1.4749 -65.7265 0.0000 1 16 0 48.6635 1.1310 -49.5095 0.0000 2 16 0 14.7576 2.2214 -13.3799 0.0000 3 16 0 9.8980 3.6356 -2.3626 0.0000 1 17 0 12.0321 3.0562 -10.6639 0.0000 2 17 0 2.7984 6.1952 -2.9012 0.0000 3 17 0 0.0000 6.5302 3.8194 0.0000 0 18 0 27.0098 1.8914 -27.2810 0.0000 1 18 0 18.1703 1.5653 -17.1875 0.0000 2 18 0 13.2189 2.4222 -13.5489 0.0000 3 18 0 2.0501 5.9582 -4.1798 0.0000 1 19 0 17.9600 2.1456 19.0927 0.0000 2 19 0 20.8625 3.8841 22.3788 0.0000 3 19 0 18.1774 3.2889 15.7580 0.0000 0 20 0 3.9741 4.5335 1.0589 0.0000 1 20 0 8.0177 3.8037 5.0940 0.0000 2 20 0 0.0000 4.8182 0.7521 0.0000 3 20 0 7.6159 5.7127 -0.7012 0.0000 1 21 0 7.2501 10.7232 8.5775 0.0000 2 21 0 12.7445 2.9387 15.8536 0.0000 0 22 0 33.1264 1.9077 31.1289 0.0000 1 22 0 20.0117 2.5253 19.4084 0.0000 2 22 0 7.6472 5.5943 10.5676 0.0000 1 23 0 3.1412 5.5804 -3.6545 0.0000 2 23 0 9.0875 3.2777 -6.6863 0.0000 0 24 0 7.4594 6.5317 15.5843 0.0000 1 24 0 0.0000 6.8174 13.6707 0.0000 2 24 0 0.0000 8.1299 8.4427 0.0000 1 25 0 6.9588 5.0943 -10.6780 0.0000 0 26 0 14.3718 4.0602 -12.5734 0.0000 1 26 0 6.5175 7.0917 -10.4126 0.0000 -4 1 1 13.4291 3.0929 15.2390 0.0000 -3 1 1 36.5673 4.0375 35.9488 0.0000 -2 1 1 57.1626 1.0439 56.3921 0.0000 -1 1 1 47.6044 3.0968 58.8209 0.0000 1 1 1 85.4373 2.6301 -87.9240 0.0000 2 1 1 55.4019 2.4702 -57.5157 0.0000 3 1 1 45.4428 1.2745 -44.0460 0.0000 4 1 1 17.6664 2.1491 -15.0671 0.0000 -4 2 1 0.0000 6.3319 8.4923 0.0000 -3 2 1 14.6043 1.9741 -13.8352 0.0000 -2 2 1 40.6351 3.3651 -41.9424 0.0000 -1 2 1 231.1106 9.6678 -255.0370 0.0000 1 2 1 81.4341 3.3178 -83.4150 0.0000 2 2 1 24.5106 1.6126 -24.8932 0.0000 3 2 1 6.3362 4.7760 3.2199 0.0000 4 2 1 10.2873 3.2845 8.6940 0.0000 -4 3 1 0.0000 4.4466 0.3206 0.0000 -3 3 1 2.6299 4.0626 1.5143 0.0000 -2 3 1 5.4370 4.5762 -2.4379 0.0000 -1 3 1 35.8472 2.7089 -39.4670 0.0000 0 3 1 47.4963 3.5582 -46.1507 0.0000 1 3 1 26.0361 0.8315 -27.5475 0.0000 2 3 1 9.2713 2.1736 -8.9682 0.0000 3 3 1 11.9717 2.4326 12.2192 0.0000 4 3 1 0.0000 5.4693 2.8388 0.0000 -4 4 1 0.0000 5.6016 4.4985 0.0000 -3 4 1 2.8560 4.2499 -1.8753 0.0000 -2 4 1 30.2339 3.3794 -35.2887 0.0000 -1 4 1 61.0023 4.6709 -65.6167 0.0000 0 4 1 125.3406 8.5863 -118.1627 0.0000 1 4 1 58.4794 2.0295 -62.3527 0.0000 2 4 1 18.1253 1.3176 -18.8811 0.0000 3 4 1 7.1593 3.5466 8.2990 0.0000 4 4 1 8.3362 5.0123 8.1030 0.0000 -4 5 1 16.7624 5.0509 -16.8687 0.0000 -3 5 1 35.6653 5.5751 -32.5775 0.0000 -2 5 1 43.5244 5.3678 -47.8087 0.0000 -1 5 1 20.7362 0.9611 -20.7433 0.0000 0 5 1 19.2867 1.5185 18.1375 0.0000 1 5 1 54.8341 1.4236 57.4426 0.0000 2 5 1 55.2139 1.1067 57.9730 0.0000 3 5 1 36.0431 1.5983 37.2006 0.0000 4 5 1 14.8707 2.6079 14.4715 0.0000 -4 6 1 0.0000 6.1370 -0.9689 0.0000 -3 6 1 5.6509 5.0992 1.0161 0.0000 -2 6 1 8.5646 2.0014 -8.0826 0.0000 -1 6 1 32.9688 0.7764 32.9166 0.0000 0 6 1 39.5748 1.1712 37.9006 0.0000 1 6 1 5.6807 2.5380 6.8790 0.0000 2 6 1 8.8510 1.7246 6.3136 0.0000 3 6 1 2.6992 5.3960 6.4415 0.0000 4 6 1 2.0521 4.2894 -1.9971 0.0000 -4 7 1 11.6457 4.6514 -10.1250 0.0000 -3 7 1 26.4248 1.9374 -24.0635 0.0000 -2 7 1 9.9132 2.4248 -10.2225 0.0000 -1 7 1 13.4472 1.1486 -12.9231 0.0000 0 7 1 66.5590 2.2314 -61.9633 0.0000 1 7 1 42.6852 2.8243 44.3948 0.0000 2 7 1 46.4862 3.2116 45.4260 0.0000 3 7 1 26.4408 1.5978 25.2180 0.0000 4 7 1 12.1772 3.4395 12.6788 0.0000 -4 8 1 0.0000 5.3164 -4.7651 0.0000 -3 8 1 0.0000 7.3239 0.1966 0.0000 -2 8 1 37.9312 1.7096 40.4425 0.0000 -1 8 1 109.5421 2.2845 110.7516 0.0000 0 8 1 101.4602 2.6445 94.2330 0.0000 1 8 1 49.7325 0.7867 51.6535 0.0000 2 8 1 16.1053 2.3927 16.5908 0.0000 3 8 1 1.9709 4.0337 -2.1557 0.0000 4 8 1 6.9826 4.7460 -5.6443 0.0000 -4 9 1 11.4857 3.5830 8.1102 0.0000 -3 9 1 14.3393 5.3670 12.5884 0.0000 -2 9 1 11.9213 2.1027 14.2152 0.0000 -1 9 1 4.5112 3.8701 8.6588 0.0000 0 9 1 10.0763 1.5222 -10.0927 0.0000 1 9 1 53.0079 1.3812 -52.1742 0.0000 2 9 1 32.7293 4.4538 -32.4535 0.0000 3 9 1 13.4644 2.3236 -11.7123 0.0000 4 9 1 5.9935 6.5436 -1.9986 0.0000 -4 10 1 0.0000 5.8060 -1.5145 0.0000 -3 10 1 8.8574 7.1627 10.4241 0.0000 -2 10 1 33.9698 1.3291 35.2960 0.0000 -1 10 1 62.8998 3.2785 63.7520 0.0000 0 10 1 96.8089 1.3693 89.1615 0.0000 1 10 1 66.5438 2.4901 66.1788 0.0000 2 10 1 16.4882 1.7924 17.4565 0.0000 3 10 1 7.1219 3.1647 -5.6887 0.0000 4 10 1 7.2348 7.2545 -2.9928 0.0000 -4 11 1 14.5146 4.2326 14.0844 0.0000 -3 11 1 39.8528 4.5058 38.3734 0.0000 -2 11 1 42.2575 2.4387 42.7567 0.0000 -1 11 1 20.5712 1.2264 20.9759 0.0000 0 11 1 6.9833 3.1374 7.4560 0.0000 1 11 1 56.3495 1.9519 -57.8362 0.0000 2 11 1 51.9207 3.6536 -52.2472 0.0000 3 11 1 35.3456 2.7692 -32.6372 0.0000 4 11 1 8.3975 5.9451 -11.1042 0.0000 -4 12 1 0.0000 5.6497 2.9228 0.0000 -3 12 1 0.0000 4.6952 -2.6142 0.0000 -2 12 1 7.7659 3.7077 -9.7168 0.0000 -1 12 1 24.4818 1.1218 -24.8626 0.0000 0 12 1 32.6721 1.4793 -31.7024 0.0000 1 12 1 43.9385 1.5636 -44.2149 0.0000 2 12 1 5.4905 4.3490 -6.5867 0.0000 3 12 1 0.0000 6.8288 -3.2680 0.0000 -3 13 1 8.8387 7.6412 13.4600 0.0000 -2 13 1 14.5239 1.8687 12.9090 0.0000 -1 13 1 17.4025 1.3106 18.0114 0.0000 0 13 1 5.6880 4.0817 6.5046 0.0000 1 13 1 8.8305 2.5374 -8.4387 0.0000 2 13 1 26.7869 3.3703 -25.8073 0.0000 3 13 1 10.5532 3.0522 -12.3696 0.0000 -3 14 1 2.9550 4.9403 -5.6609 0.0000 -2 14 1 37.7384 1.5375 -38.7238 0.0000 -1 14 1 67.3657 2.5332 -68.8773 0.0000 0 14 1 83.9090 0.9571 -80.2746 0.0000 1 14 1 51.2294 2.3576 -52.0014 0.0000 2 14 1 28.3300 1.5623 -27.2994 0.0000 3 14 1 0.0000 6.0875 5.7866 0.0000 -3 15 1 11.6844 3.0740 -14.4847 0.0000 -2 15 1 21.4403 3.6562 -17.5667 0.0000 -1 15 1 15.4218 1.9479 -14.9536 0.0000 0 15 1 5.7062 3.4143 -6.3240 0.0000 1 15 1 25.9998 1.1741 26.0554 0.0000 2 15 1 26.4849 2.2115 26.1807 0.0000 3 15 1 8.5255 4.9073 12.3127 0.0000 -3 16 1 0.0000 4.8134 -3.2999 0.0000 -2 16 1 8.0978 3.0705 -5.8972 0.0000 -1 16 1 15.4820 1.5717 -16.0369 0.0000 0 16 1 20.6679 1.3333 -20.0774 0.0000 1 16 1 13.6547 2.0803 -12.0517 0.0000 2 16 1 8.6051 2.9987 -9.2404 0.0000 3 16 1 2.5798 5.0358 5.2433 0.0000 -3 17 1 23.5081 2.4120 -21.7112 0.0000 -2 17 1 25.7218 1.9133 -25.7375 0.0000 -1 17 1 13.8418 2.0477 -14.9026 0.0000 0 17 1 21.2531 2.9424 20.3485 0.0000 1 17 1 34.0255 2.6695 35.2384 0.0000 2 17 1 37.6653 1.6515 36.1995 0.0000 3 17 1 21.8342 2.5666 18.3432 0.0000 -3 18 1 0.0000 5.1404 0.4037 0.0000 -2 18 1 11.2925 3.1121 12.9916 0.0000 -1 18 1 18.1227 1.7855 19.1093 0.0000 0 18 1 25.8986 3.1458 25.9371 0.0000 1 18 1 13.7685 1.9527 14.3849 0.0000 2 18 1 9.0037 4.0416 10.0807 0.0000 3 18 1 0.0000 6.4255 -2.3963 0.0000 -3 19 1 4.6002 7.9606 -9.0195 0.0000 -2 19 1 12.1498 2.8297 -10.7322 0.0000 -1 19 1 0.0000 4.2864 -1.7010 0.0000 0 19 1 14.1751 2.2405 13.8405 0.0000 1 19 1 16.7828 2.1531 19.5605 0.0000 2 19 1 5.3527 5.0811 5.3298 0.0000 3 19 1 0.0000 8.2676 3.0088 0.0000 -3 20 1 8.3623 7.4032 3.6861 0.0000 -2 20 1 5.4797 4.4190 6.6595 0.0000 -1 20 1 23.8204 1.4556 21.2160 0.0000 0 20 1 25.2740 1.3877 24.8007 0.0000 1 20 1 24.7240 1.6116 26.8968 0.0000 2 20 1 20.5793 4.2211 17.6054 0.0000 -2 21 1 2.2754 5.5793 9.2387 0.0000 -1 21 1 3.5454 5.6994 4.7656 0.0000 0 21 1 8.3803 6.1321 -8.0750 0.0000 1 21 1 14.6090 3.2482 -13.9605 0.0000 2 21 1 17.7608 2.2186 -16.7632 0.0000 -2 22 1 6.8617 5.4411 2.9153 0.0000 -1 22 1 4.1166 4.5211 4.9431 0.0000 0 22 1 4.6481 6.8231 4.2739 0.0000 1 22 1 0.0000 7.9459 7.6980 0.0000 2 22 1 0.0000 4.9599 4.6641 0.0000 -2 23 1 12.8741 4.2332 13.4656 0.0000 -1 23 1 10.9283 2.7678 9.0201 0.0000 0 23 1 1.2737 4.3989 -0.7966 0.0000 1 23 1 14.6304 2.7776 -16.4709 0.0000 2 23 1 13.8445 4.2625 -14.3751 0.0000 -2 24 1 10.6101 5.4789 -10.5979 0.0000 -1 24 1 22.0398 2.0620 -23.1999 0.0000 0 24 1 22.7384 1.7187 -21.9530 0.0000 1 24 1 4.1043 9.6292 -12.6866 0.0000 -1 25 1 4.4082 6.0618 -1.1246 0.0000 0 25 1 0.0000 5.8660 -3.7703 0.0000 1 25 1 0.0000 5.6497 -4.5333 0.0000 -1 26 1 14.6342 4.9805 -15.7699 0.0000 0 26 1 21.0412 3.0663 -19.3665 0.0000 1 26 1 6.5503 8.1729 -14.4234 0.0000 -4 0 2 7.2322 3.9581 -0.5854 0.0000 -3 0 2 20.2717 1.7054 -19.2226 0.0000 -2 0 2 144.4988 8.7790 -143.5497 0.0000 -1 0 2 164.5393 1.4279 -160.9832 0.0000 0 0 2 100.6688 0.3740 -95.8121 0.0000 1 0 2 48.3060 1.2581 -50.0050 0.0000 2 0 2 7.6008 2.4625 -6.7569 0.0000 3 0 2 3.9017 5.0223 7.9167 0.0000 4 0 2 9.9933 3.5696 8.7594 0.0000 -4 1 2 10.1548 2.9926 -8.0425 0.0000 -3 1 2 21.0253 3.3618 -20.3507 0.0000 -2 1 2 53.7688 3.0878 -58.4464 0.0000 -1 1 2 87.0715 3.0524 -86.8548 0.0000 0 1 2 37.1139 1.0768 36.8229 0.0000 1 1 2 10.0300 1.7892 10.8640 0.0000 2 1 2 55.9555 2.6504 56.8968 0.0000 3 1 2 24.8828 3.2654 23.9532 0.0000 4 1 2 8.6809 4.7192 9.7512 0.0000 -4 2 2 1.0820 4.6772 2.5399 0.0000 -3 2 2 6.9233 4.3255 -6.2463 0.0000 -2 2 2 31.0096 5.0168 -36.7438 0.0000 -1 2 2 111.0095 2.3843 -114.2341 0.0000 0 2 2 69.5240 1.8750 -66.8112 0.0000 1 2 2 0.0000 2.8422 -4.7785 0.0000 2 2 2 13.4636 1.5601 13.4250 0.0000 3 2 2 9.1762 3.1619 9.5573 0.0000 4 2 2 7.6795 3.8828 7.8265 0.0000 -4 3 2 16.5132 2.5265 -17.6067 0.0000 -3 3 2 36.7406 1.5193 -37.1121 0.0000 -2 3 2 39.4989 1.0622 -40.1557 0.0000 -1 3 2 49.6387 0.8281 -53.0525 0.0000 0 3 2 25.4939 1.9693 25.0725 0.0000 1 3 2 61.0697 1.8948 63.9519 0.0000 2 3 2 80.6317 5.7199 83.5929 0.0000 3 3 2 44.2491 2.8863 41.9035 0.0000 4 3 2 16.9304 2.1223 13.1371 0.0000 -4 4 2 0.0000 6.3348 0.3779 0.0000 -3 4 2 7.2444 5.2268 -1.4163 0.0000 -2 4 2 39.1187 3.7038 44.8723 0.0000 -1 4 2 86.7058 1.2863 89.9080 0.0000 0 4 2 69.9249 3.4498 67.0428 0.0000 1 4 2 53.2983 1.0618 55.9759 0.0000 2 4 2 30.0577 3.5896 30.6128 0.0000 3 4 2 0.0000 5.1825 -0.1842 0.0000 4 4 2 0.0000 6.4842 -6.9736 0.0000 -4 5 2 4.4609 5.4741 -6.2662 0.0000 -3 5 2 7.3610 5.3887 -4.6501 0.0000 -2 5 2 3.2829 3.3366 -2.8496 0.0000 -1 5 2 32.6914 1.5054 -31.6831 0.0000 0 5 2 3.9803 3.1070 4.6831 0.0000 1 5 2 53.0741 1.0538 54.0861 0.0000 2 5 2 13.9132 2.7854 15.5993 0.0000 3 5 2 20.5508 1.6812 20.1777 0.0000 4 5 2 2.0374 5.4818 1.2562 0.0000 -4 6 2 5.0269 5.2140 -4.8065 0.0000 -3 6 2 9.3255 3.2420 12.3415 0.0000 -2 6 2 50.8241 2.8963 54.7652 0.0000 -1 6 2 85.6627 2.2736 86.0038 0.0000 0 6 2 97.5559 7.4553 92.1067 0.0000 1 6 2 71.3272 2.8124 72.5944 0.0000 2 6 2 12.0141 2.1169 10.5473 0.0000 3 6 2 6.3148 3.8375 -6.5845 0.0000 4 6 2 12.1896 3.6458 -11.2694 0.0000 -4 7 2 12.2973 3.3801 10.3739 0.0000 -3 7 2 20.4639 2.1432 21.7576 0.0000 -2 7 2 22.6775 1.3796 24.0298 0.0000 -1 7 2 3.4930 2.8912 -0.9324 0.0000 0 7 2 95.1800 8.3123 -88.0253 0.0000 1 7 2 75.1203 2.1926 -75.3765 0.0000 2 7 2 40.5254 3.5807 -39.7222 0.0000 3 7 2 24.7334 5.3061 -23.1131 0.0000 4 7 2 0.0000 5.0861 -5.8115 0.0000 -4 8 2 8.7516 4.6778 1.8696 0.0000 -3 8 2 0.0000 5.7656 8.1530 0.0000 -2 8 2 18.7999 2.1083 17.9872 0.0000 -1 8 2 16.5422 1.3689 18.1560 0.0000 0 8 2 48.1163 5.1118 43.9061 0.0000 1 8 2 13.5503 1.7875 12.4843 0.0000 2 8 2 5.9516 4.4556 -4.1765 0.0000 3 8 2 0.0000 6.7486 1.6109 0.0000 4 8 2 2.7868 5.1406 0.0603 0.0000 -4 9 2 18.5935 2.4432 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