# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' cdnh3fe in P 21/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 141.07 _exptl_crystal_F_000 590.00 _reflns_d_resolution_high 0.7570 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.4720 _cell_length_b 10.2339 _cell_length_c 14.5180 _cell_angle_alpha 90.000 _cell_angle_beta 99.051 _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 2 0 0 124.8043 0.6072 121.6178 0.0000 4 0 0 38.7126 0.2818 39.0357 0.0000 6 0 0 35.0531 0.3803 34.4971 0.0000 8 0 0 28.7443 0.2532 28.4595 0.0000 10 0 0 14.9789 0.3642 14.3066 0.0000 12 0 0 6.1189 0.8376 6.5357 0.0000 1 1 0 12.9340 0.5819 -10.8925 0.0000 2 1 0 3.3745 1.6205 -1.3416 0.0000 3 1 0 25.9571 0.2834 -25.7774 0.0000 4 1 0 23.1104 0.2373 22.2135 0.0000 5 1 0 11.9625 0.3108 -13.6921 0.0000 6 1 0 0.7730 1.5939 0.5179 0.0000 7 1 0 27.2389 0.3962 -26.9246 0.0000 8 1 0 4.2446 0.8667 -4.3558 0.0000 9 1 0 29.9308 0.2967 -29.7242 0.0000 10 1 0 2.5858 1.2762 -0.9596 0.0000 11 1 0 12.1445 0.4761 -12.5783 0.0000 12 1 0 2.2925 1.5514 -0.3716 0.0000 13 1 0 6.8067 0.7041 -6.9293 0.0000 0 2 0 118.2098 0.5627 117.2045 0.0000 1 2 0 9.8944 0.6372 -8.0574 0.0000 2 2 0 127.8596 1.7453 123.4592 0.0000 3 2 0 46.0176 0.4688 44.1208 0.0000 4 2 0 38.9151 0.2425 40.3243 0.0000 5 2 0 5.1446 0.8325 -4.9785 0.0000 6 2 0 25.5544 0.2165 26.1221 0.0000 7 2 0 0.2946 1.6911 -0.4507 0.0000 8 2 0 19.7079 0.2308 19.5144 0.0000 9 2 0 4.6965 0.8424 -4.3104 0.0000 10 2 0 7.8134 0.5078 7.2300 0.0000 11 2 0 1.0445 1.6046 0.3577 0.0000 12 2 0 7.7697 0.5375 8.5758 0.0000 13 2 0 0.8314 1.6540 -1.7210 0.0000 1 3 0 13.0257 0.4243 13.8681 0.0000 2 3 0 66.0896 0.6849 64.3429 0.0000 3 3 0 60.8629 0.5820 -61.6154 0.0000 4 3 0 14.3673 0.3555 14.3908 0.0000 5 3 0 36.0384 0.3784 -36.1082 0.0000 6 3 0 4.4230 0.9785 4.1979 0.0000 7 3 0 28.9745 0.1962 -29.5571 0.0000 8 3 0 4.8816 0.8134 5.0377 0.0000 9 3 0 13.4154 0.3054 -13.0559 0.0000 10 3 0 1.0435 1.5613 -1.1013 0.0000 11 3 0 11.3545 0.3962 -11.2397 0.0000 12 3 0 2.0501 1.6072 1.0097 0.0000 13 3 0 5.1084 0.7935 -5.8244 0.0000 0 4 0 20.8395 0.5546 -20.0556 0.0000 1 4 0 21.3762 0.2844 21.2484 0.0000 2 4 0 28.4013 0.2268 28.8984 0.0000 3 4 0 11.1952 0.3683 10.8095 0.0000 4 4 0 49.2566 0.5619 50.6949 0.0000 5 4 0 1.1504 1.6342 -0.5638 0.0000 6 4 0 40.3874 0.5304 41.0370 0.0000 7 4 0 11.1935 0.3694 11.1781 0.0000 8 4 0 1.8056 1.6617 1.1415 0.0000 9 4 0 5.8393 0.6254 5.3706 0.0000 10 4 0 6.0632 0.6271 5.5746 0.0000 11 4 0 2.0297 1.7541 0.4891 0.0000 12 4 0 4.8921 0.9631 5.0602 0.0000 13 4 0 1.4564 1.8644 0.7523 0.0000 1 5 0 16.2211 0.2971 14.9520 0.0000 2 5 0 31.5662 0.2125 30.5801 0.0000 3 5 0 12.2749 0.3714 -12.8165 0.0000 4 5 0 19.0428 0.3101 19.0223 0.0000 5 5 0 30.2463 0.2644 -30.6229 0.0000 6 5 0 7.7534 0.5308 7.7314 0.0000 7 5 0 4.9014 0.8227 4.8323 0.0000 8 5 0 5.7244 0.7753 6.0949 0.0000 9 5 0 12.0631 0.5066 -11.4646 0.0000 10 5 0 0.6994 1.6787 0.4142 0.0000 11 5 0 4.0891 1.0157 -4.0253 0.0000 12 5 0 1.5781 1.7079 2.0590 0.0000 0 6 0 14.5330 0.4611 14.8620 0.0000 1 6 0 11.5712 0.3846 11.4126 0.0000 2 6 0 18.8190 0.2829 18.7674 0.0000 3 6 0 2.3236 1.7550 -0.4430 0.0000 4 6 0 27.2090 0.2572 27.5473 0.0000 5 6 0 6.1046 0.6915 6.3387 0.0000 6 6 0 23.7089 0.4873 23.1203 0.0000 7 6 0 6.3573 0.6363 6.6335 0.0000 8 6 0 9.3153 0.4933 8.7139 0.0000 9 6 0 1.5646 1.7164 1.2376 0.0000 10 6 0 5.1007 0.8200 4.1832 0.0000 11 6 0 2.1249 1.8648 -0.7258 0.0000 12 6 0 3.3634 1.4131 3.9947 0.0000 1 7 0 19.9661 0.2812 -19.9530 0.0000 2 7 0 1.5537 1.7546 -1.3069 0.0000 3 7 0 10.7749 0.4068 -10.5328 0.0000 4 7 0 7.3957 0.6034 -7.3014 0.0000 5 7 0 7.2550 0.7660 6.7941 0.0000 6 7 0 5.2629 1.0479 5.7125 0.0000 7 7 0 10.9092 0.8006 -9.9910 0.0000 8 7 0 0.0000 2.0333 -0.2497 0.0000 9 7 0 5.8378 0.8718 -5.3555 0.0000 10 7 0 1.3186 2.0360 0.9699 0.0000 11 7 0 2.8639 2.0326 -3.1311 0.0000 0 8 0 17.2782 0.3988 17.1831 0.0000 1 8 0 7.2233 0.5885 6.5838 0.0000 2 8 0 14.0268 0.4414 14.0969 0.0000 3 8 0 7.5335 0.5464 6.6549 0.0000 4 8 0 0.2245 1.8412 -0.0651 0.0000 5 8 0 0.0000 1.7872 -0.0897 0.0000 6 8 0 8.8682 0.7132 7.9227 0.0000 7 8 0 2.9664 1.6038 0.3314 0.0000 8 8 0 9.9071 0.6257 9.8858 0.0000 9 8 0 0.0000 1.8963 0.8440 0.0000 10 8 0 3.4537 1.5045 4.5179 0.0000 11 8 0 1.0899 2.1877 -0.9610 0.0000 1 9 0 21.3400 0.2472 -21.0706 0.0000 2 9 0 5.8529 0.6508 -5.5995 0.0000 3 9 0 8.2860 0.6600 -7.5873 0.0000 4 9 0 5.2918 0.9179 -6.0147 0.0000 5 9 0 6.2764 1.3555 -5.0379 0.0000 6 9 0 2.6189 1.7706 -0.9068 0.0000 7 9 0 7.7271 0.7329 -7.6270 0.0000 8 9 0 4.6012 1.3299 4.6598 0.0000 9 9 0 5.9759 1.0959 -5.9815 0.0000 10 9 0 1.2501 2.2255 -0.8421 0.0000 0 10 0 17.1444 0.4018 16.3953 0.0000 1 10 0 4.2889 0.9991 4.0961 0.0000 2 10 0 5.0919 0.9132 4.9697 0.0000 3 10 0 1.4522 1.6519 -0.4084 0.0000 4 10 0 7.9491 1.0753 7.9932 0.0000 5 10 0 2.1461 1.8874 1.9876 0.0000 6 10 0 6.1895 1.0044 5.1385 0.0000 7 10 0 1.8137 1.8926 3.1481 0.0000 8 10 0 6.7686 0.9744 6.0953 0.0000 9 10 0 3.5017 1.9779 2.5130 0.0000 1 11 0 5.9360 0.7975 -5.6645 0.0000 2 11 0 3.2948 1.3098 2.4189 0.0000 3 11 0 7.3644 0.6924 -7.3361 0.0000 4 11 0 0.0000 2.0816 -1.2707 0.0000 5 11 0 6.5550 0.7868 -6.7263 0.0000 6 11 0 2.6358 2.4924 -1.3430 0.0000 7 11 0 2.9608 2.1886 -3.3765 0.0000 0 12 0 3.4643 1.8893 5.1521 0.0000 1 12 0 2.6055 1.7286 -3.0961 0.0000 2 12 0 7.9284 0.6538 8.5377 0.0000 3 12 0 0.0000 1.9458 -0.3136 0.0000 4 12 0 7.9966 0.7257 8.6434 0.0000 5 12 0 1.4391 1.9257 -0.2628 0.0000 6 12 0 4.4076 1.8011 4.0247 0.0000 1 13 0 3.2517 1.6541 -3.6013 0.0000 2 13 0 2.5543 1.9729 2.0335 0.0000 3 13 0 5.0843 1.3843 -5.1351 0.0000 -13 0 1 5.0813 1.1152 5.8586 0.0000 -11 0 1 1.9220 2.0223 2.3746 0.0000 -9 0 1 13.1219 0.4408 12.9168 0.0000 -7 0 1 27.9757 0.3180 28.0553 0.0000 -5 0 1 80.9481 0.4014 80.9947 0.0000 -3 0 1 70.8439 0.2974 71.1097 0.0000 -1 0 1 54.4687 0.5829 51.2605 0.0000 1 0 1 62.7378 0.6154 60.9990 0.0000 3 0 1 22.9883 0.3722 -22.8798 0.0000 5 0 1 76.8124 0.4893 78.1112 0.0000 7 0 1 29.3953 0.2501 28.7316 0.0000 9 0 1 22.0979 0.7757 20.9745 0.0000 11 0 1 3.3280 1.7260 2.7634 0.0000 13 0 1 5.4459 1.0573 6.1678 0.0000 -13 1 1 1.2802 1.6096 1.3141 0.0000 -12 1 1 6.0855 0.6648 -6.5986 0.0000 -11 1 1 4.5967 0.8329 4.5087 0.0000 -10 1 1 15.7523 0.2996 -15.8801 0.0000 -9 1 1 2.1599 1.6658 -0.8069 0.0000 -8 1 1 34.7485 0.3274 -35.0038 0.0000 -7 1 1 8.9060 0.3967 -9.0987 0.0000 -6 1 1 52.3848 0.1659 -53.6135 0.0000 -5 1 1 14.8248 0.3200 -14.5197 0.0000 -4 1 1 54.5676 0.1957 -54.1816 0.0000 -3 1 1 27.0168 0.2614 26.2565 0.0000 -2 1 1 76.4430 0.7568 -75.5148 0.0000 -1 1 1 12.5895 0.7708 -13.0614 0.0000 0 1 1 61.1709 0.6882 -58.5745 0.0000 1 1 1 8.7018 0.7258 -10.2371 0.0000 2 1 1 10.2009 0.6155 -10.5639 0.0000 3 1 1 31.9247 0.2323 30.9758 0.0000 4 1 1 47.4519 0.1774 -48.6330 0.0000 5 1 1 8.8792 0.4189 -7.8638 0.0000 6 1 1 35.4919 0.2902 -35.9426 0.0000 7 1 1 6.2313 0.5413 -6.1693 0.0000 8 1 1 22.5269 0.5035 -22.2424 0.0000 9 1 1 2.2724 1.5755 1.6237 0.0000 10 1 1 5.7129 0.6982 -5.0827 0.0000 11 1 1 1.3726 1.5486 -1.3519 0.0000 12 1 1 0.0000 1.7551 1.2054 0.0000 13 1 1 0.0000 1.6738 -0.7519 0.0000 -13 2 1 5.7057 0.8750 5.5365 0.0000 -12 2 1 4.0171 1.1299 -4.1068 0.0000 -11 2 1 9.3655 0.4164 9.2670 0.0000 -10 2 1 3.3453 1.1329 -2.5612 0.0000 -9 2 1 1.6796 1.4176 -1.2230 0.0000 -8 2 1 10.0153 0.4218 -9.9898 0.0000 -7 2 1 16.1823 0.2675 16.4272 0.0000 -6 2 1 24.0829 0.3270 -24.1703 0.0000 -5 2 1 29.5373 0.1953 29.5013 0.0000 -4 2 1 8.1400 0.4786 -7.8539 0.0000 -3 2 1 65.3385 0.4576 63.6426 0.0000 -2 2 1 43.6251 0.9223 -43.4499 0.0000 -1 2 1 10.1268 0.8336 8.7573 0.0000 0 2 1 39.9909 0.3641 -39.7517 0.0000 1 2 1 78.7747 0.7705 79.8924 0.0000 2 2 1 55.7527 0.7626 -56.2848 0.0000 3 2 1 50.5399 0.3401 50.0311 0.0000 4 2 1 0.0000 1.6625 0.2368 0.0000 5 2 1 11.9543 0.3182 12.6673 0.0000 6 2 1 18.4865 0.2624 -17.8540 0.0000 7 2 1 41.6131 0.5437 41.4130 0.0000 8 2 1 5.5441 0.6603 -5.4522 0.0000 9 2 1 16.8807 0.2698 16.5715 0.0000 10 2 1 9.2492 0.4574 -8.7540 0.0000 11 2 1 10.4499 0.3539 10.7462 0.0000 12 2 1 2.7185 1.6423 -2.0390 0.0000 13 2 1 7.6625 0.5551 8.8630 0.0000 -13 3 1 4.1523 1.1786 3.7029 0.0000 -12 3 1 12.2138 0.4906 -12.9592 0.0000 -11 3 1 4.3731 1.0026 3.4465 0.0000 -10 3 1 17.4910 0.2543 -17.5301 0.0000 -9 3 1 2.1430 1.5841 1.7642 0.0000 -8 3 1 33.0839 0.4008 -33.5550 0.0000 -7 3 1 13.9036 0.3281 -13.8940 0.0000 -6 3 1 31.1163 0.2542 -31.7547 0.0000 -5 3 1 2.4937 1.7650 3.9895 0.0000 -4 3 1 41.6178 0.4809 -40.4412 0.0000 -3 3 1 21.1837 0.3058 19.8750 0.0000 -2 3 1 99.5707 1.4969 -99.1670 0.0000 -1 3 1 48.4439 0.2479 49.4454 0.0000 0 3 1 20.5611 0.3118 -22.3658 0.0000 1 3 1 51.7231 0.3170 51.5018 0.0000 2 3 1 64.2978 0.8799 -64.0493 0.0000 3 3 1 22.0062 0.2843 21.2547 0.0000 4 3 1 35.2352 0.3575 -35.1754 0.0000 5 3 1 3.3029 1.1159 4.4742 0.0000 6 3 1 4.7116 0.7829 -5.3233 0.0000 7 3 1 3.9537 0.9133 2.6641 0.0000 8 3 1 6.6982 0.5558 6.8799 0.0000 9 3 1 2.4811 1.3304 2.3092 0.0000 10 3 1 6.8794 0.5512 -6.6968 0.0000 11 3 1 2.0850 1.6557 -1.1008 0.0000 12 3 1 5.7934 0.7938 -6.2066 0.0000 13 3 1 2.3790 1.6778 0.4210 0.0000 -13 4 1 2.7062 1.8298 2.4716 0.0000 -12 4 1 1.9733 1.7898 0.5121 0.0000 -11 4 1 13.8055 0.4837 13.9531 0.0000 -10 4 1 3.3084 1.1483 -2.9700 0.0000 -9 4 1 9.2447 0.4159 9.2347 0.0000 -8 4 1 0.8488 1.7071 -0.1485 0.0000 -7 4 1 9.5556 0.4357 -9.4352 0.0000 -6 4 1 18.4574 0.3352 -18.2006 0.0000 -5 4 1 8.2280 0.5217 8.8645 0.0000 -4 4 1 19.0319 0.2951 -19.6150 0.0000 -3 4 1 5.5798 1.0696 -3.8314 0.0000 -2 4 1 11.6417 0.3783 -10.9892 0.0000 -1 4 1 45.4674 0.3586 46.2900 0.0000 0 4 1 13.8615 0.3641 -13.2512 0.0000 1 4 1 43.3525 0.3717 45.2807 0.0000 2 4 1 3.0159 1.4797 2.3013 0.0000 3 4 1 48.8084 0.3290 47.6741 0.0000 4 4 1 5.4703 0.7876 4.2701 0.0000 5 4 1 23.1491 0.2451 22.9482 0.0000 6 4 1 0.0000 1.6023 0.0595 0.0000 7 4 1 16.6125 0.2997 16.6683 0.0000 8 4 1 8.3723 0.4757 -8.3729 0.0000 9 4 1 15.4940 0.2945 14.9664 0.0000 10 4 1 8.1633 0.5202 -8.1013 0.0000 11 4 1 15.8592 0.2918 15.6501 0.0000 12 4 1 1.7346 1.7123 0.0706 0.0000 -12 5 1 4.2581 1.0171 -4.9433 0.0000 -11 5 1 1.5638 1.8070 1.8932 0.0000 -10 5 1 12.6415 0.3877 -12.1021 0.0000 -9 5 1 1.9519 1.7733 0.3785 0.0000 -8 5 1 15.3597 0.3284 -14.9300 0.0000 -7 5 1 4.1034 1.0410 -3.6270 0.0000 -6 5 1 17.3361 0.5002 -16.7380 0.0000 -5 5 1 1.7194 1.9573 0.3085 0.0000 -4 5 1 38.3646 0.2353 -37.8047 0.0000 -3 5 1 10.5888 0.5806 11.3223 0.0000 -2 5 1 17.7502 0.2679 -17.6527 0.0000 -1 5 1 19.9676 0.2733 20.4107 0.0000 0 5 1 55.5700 0.4641 -56.7657 0.0000 1 5 1 7.2716 0.6071 7.0289 0.0000 2 5 1 23.5821 0.2425 -25.0146 0.0000 3 5 1 17.7631 0.2514 17.5272 0.0000 4 5 1 29.1241 0.2439 -30.0573 0.0000 5 5 1 4.5454 0.8195 -4.3508 0.0000 6 5 1 3.6044 1.1730 2.7090 0.0000 7 5 1 2.3800 1.7622 1.8200 0.0000 8 5 1 2.3679 1.5449 1.8453 0.0000 9 5 1 2.4712 1.6269 2.5344 0.0000 10 5 1 12.4734 0.4295 -12.3248 0.0000 11 5 1 0.8234 1.6975 -0.1750 0.0000 12 5 1 4.4546 0.8839 -5.0954 0.0000 -12 6 1 1.3727 1.8176 -0.1318 0.0000 -11 6 1 4.4123 1.1053 5.5392 0.0000 -10 6 1 3.4315 1.1910 3.5477 0.0000 -9 6 1 16.1279 0.7801 15.5115 0.0000 -8 6 1 6.2355 0.7182 -5.6565 0.0000 -7 6 1 8.1622 0.7157 7.9978 0.0000 -6 6 1 11.9482 0.4477 -12.3472 0.0000 -5 6 1 4.6877 0.8480 5.6067 0.0000 -4 6 1 7.4515 0.5824 -7.0252 0.0000 -3 6 1 4.5099 1.1079 -3.6344 0.0000 -2 6 1 13.9055 0.3188 -13.4133 0.0000 -1 6 1 19.6444 0.2824 20.2732 0.0000 0 6 1 14.6292 0.3274 -13.9539 0.0000 1 6 1 23.1255 0.2284 23.1277 0.0000 2 6 1 5.5551 0.7944 5.8288 0.0000 3 6 1 22.3923 0.2474 22.7793 0.0000 4 6 1 5.7321 0.7044 -5.4704 0.0000 5 6 1 16.4007 0.2585 16.1803 0.0000 6 6 1 11.3998 0.3770 -12.0275 0.0000 7 6 1 18.6431 0.4077 18.1187 0.0000 8 6 1 4.2461 1.0670 -4.3829 0.0000 9 6 1 13.2669 0.3853 12.5503 0.0000 10 6 1 2.2757 1.8285 2.2691 0.0000 11 6 1 3.8124 1.3110 4.5231 0.0000 12 6 1 0.0000 1.8175 -0.4443 0.0000 -11 7 1 2.2711 1.8680 0.7393 0.0000 -10 7 1 0.0000 2.3751 -0.4146 0.0000 -9 7 1 3.5028 1.6783 4.1341 0.0000 -8 7 1 16.0030 0.4023 -15.2885 0.0000 -7 7 1 0.0000 1.7921 0.3425 0.0000 -6 7 1 12.7232 0.3534 -13.4360 0.0000 -5 7 1 13.4773 0.3819 -14.0461 0.0000 -4 7 1 14.7610 0.3727 -14.4140 0.0000 -3 7 1 5.3840 0.8034 -4.1779 0.0000 -2 7 1 29.8573 0.2066 -29.9314 0.0000 -1 7 1 26.3711 0.2310 -26.4142 0.0000 0 7 1 16.3596 0.3659 -16.3775 0.0000 1 7 1 9.0414 0.5106 -8.5232 0.0000 2 7 1 16.4638 0.3123 -17.1812 0.0000 3 7 1 6.6114 0.6187 -6.0820 0.0000 4 7 1 8.0703 0.6057 -8.1625 0.0000 5 7 1 5.6077 0.8886 -5.6404 0.0000 6 7 1 9.7573 0.4865 -9.4568 0.0000 7 7 1 4.5106 1.0509 -4.6918 0.0000 8 7 1 11.2428 0.4992 -10.7355 0.0000 9 7 1 4.4473 0.8856 -4.6337 0.0000 10 7 1 3.5908 1.1232 -3.8520 0.0000 11 7 1 1.5900 1.9195 -1.4098 0.0000 -11 8 1 3.9707 2.5823 2.4848 0.0000 -10 8 1 0.3968 2.1154 0.1867 0.0000 -9 8 1 3.0362 1.4584 2.4361 0.0000 -8 8 1 2.6688 1.7506 -3.1188 0.0000 -7 8 1 12.4213 0.7495 12.1244 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