# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' CU(phent)2(2phenea)2_336_PF' _shelx_refln_list_code 3 _shelx_F_calc_maximum 176.62 _exptl_crystal_F_000 846.00 _reflns_d_resolution_high 0.7694 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 11.0498 _cell_length_b 18.5023 _cell_length_c 9.9161 _cell_angle_alpha 90.000 _cell_angle_beta 95.076 _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 27.5225 0.4646 31.8228 0.0000 3 0 0 72.0271 1.7279 -74.0061 0.0000 4 0 0 66.7369 1.7599 68.1585 0.0000 5 0 0 26.9352 0.5234 -26.8475 0.0000 6 0 0 9.5702 0.3797 -10.0916 0.0000 7 0 0 2.3930 1.9258 1.8049 0.0000 8 0 0 13.2183 0.5179 13.3477 0.0000 9 0 0 23.4293 0.5168 -23.4886 0.0000 10 0 0 3.7177 2.1123 4.5000 0.0000 11 0 0 7.2657 0.7122 -6.9324 0.0000 12 0 0 0.0000 2.7016 3.4611 0.0000 13 0 0 0.0000 2.4210 2.3775 0.0000 14 0 0 4.6531 1.4545 5.4673 0.0000 2 1 0 65.0258 1.0424 64.3915 0.0000 3 1 0 6.2244 0.3349 -4.6336 0.0000 4 1 0 23.8185 0.3774 23.1335 0.0000 5 1 0 19.9278 0.3702 19.8910 0.0000 6 1 0 27.6314 0.5769 -27.9846 0.0000 7 1 0 15.8181 0.4177 -15.3136 0.0000 8 1 0 6.6922 0.5258 5.8062 0.0000 9 1 0 12.4899 0.5176 13.0062 0.0000 10 1 0 6.1097 0.8965 7.1251 0.0000 11 1 0 6.7904 0.7630 -5.8331 0.0000 12 1 0 0.0000 2.1989 0.0792 0.0000 13 1 0 3.7733 1.5576 4.2446 0.0000 14 1 0 4.9599 1.2992 3.6991 0.0000 1 2 0 64.9382 1.6190 -65.1003 0.0000 2 2 0 132.2439 0.5823 133.0356 0.0000 3 2 0 35.2799 0.1978 -34.6529 0.0000 4 2 0 42.8705 0.6185 44.2200 0.0000 5 2 0 8.2170 0.3565 -8.9800 0.0000 6 2 0 6.9101 0.7731 7.8242 0.0000 7 2 0 4.1199 0.7379 -5.0480 0.0000 8 2 0 4.1519 1.0820 4.8476 0.0000 9 2 0 17.2671 0.4996 -18.1586 0.0000 10 2 0 6.6803 1.6339 -6.3620 0.0000 11 2 0 8.6771 0.6195 -8.1344 0.0000 12 2 0 12.3453 0.5261 12.4978 0.0000 13 2 0 2.7971 2.4416 -1.4986 0.0000 14 2 0 2.6745 2.5103 2.9320 0.0000 1 3 0 74.6492 0.9987 75.3294 0.0000 2 3 0 105.3860 2.9062 -103.6862 0.0000 3 3 0 13.4010 0.8347 -12.2396 0.0000 4 3 0 24.2907 0.2532 -23.9692 0.0000 5 3 0 42.4667 0.2450 39.2476 0.0000 6 3 0 15.3192 0.3886 15.7465 0.0000 7 3 0 2.4843 2.1892 -3.7963 0.0000 8 3 0 1.7603 2.3204 -0.1179 0.0000 9 3 0 7.7025 0.6073 6.5574 0.0000 10 3 0 10.4756 0.7804 9.4932 0.0000 11 3 0 8.6714 0.6209 9.4169 0.0000 12 3 0 3.3463 2.1896 0.6218 0.0000 13 3 0 0.0000 2.4753 -0.2851 0.0000 14 3 0 3.0036 2.5887 2.3168 0.0000 0 4 0 146.6887 0.5125 149.8031 0.0000 1 4 0 74.0752 1.1317 -74.6119 0.0000 2 4 0 58.4243 1.7686 58.8962 0.0000 3 4 0 76.5962 2.4764 -77.4259 0.0000 4 4 0 13.9014 0.3608 -9.6532 0.0000 5 4 0 16.7898 0.3559 -18.1663 0.0000 6 4 0 24.2806 0.7727 26.8394 0.0000 7 4 0 12.1998 1.2563 -14.3488 0.0000 8 4 0 8.5133 0.4463 9.0894 0.0000 9 4 0 27.1538 0.4073 -26.8034 0.0000 10 4 0 9.3556 0.5225 7.7537 0.0000 11 4 0 1.4918 2.5267 -1.4331 0.0000 12 4 0 12.6703 1.2175 11.6914 0.0000 13 4 0 1.7345 2.5117 -2.5450 0.0000 14 4 0 3.5503 2.6033 3.6812 0.0000 1 5 0 59.1794 0.5866 60.8997 0.0000 2 5 0 61.2635 1.6543 -60.8589 0.0000 3 5 0 11.6716 6.3506 13.5749 0.0000 4 5 0 10.0331 0.8934 -9.9961 0.0000 5 5 0 43.9450 1.0416 41.2499 0.0000 6 5 0 8.2248 0.4071 -7.3638 0.0000 7 5 0 0.0000 2.0035 -2.1813 0.0000 8 5 0 9.2541 0.8165 9.1404 0.0000 9 5 0 4.4710 1.0309 1.4084 0.0000 10 5 0 0.0000 2.3971 -1.7299 0.0000 11 5 0 0.0000 2.5503 -4.2819 0.0000 12 5 0 9.0903 0.5633 9.7192 0.0000 13 5 0 0.0000 2.5432 4.2914 0.0000 0 6 0 50.2358 0.2542 53.0626 0.0000 1 6 0 104.3899 1.2997 -107.5520 0.0000 2 6 0 64.9271 1.2348 68.3064 0.0000 3 6 0 80.1208 2.5413 -78.1288 0.0000 4 6 0 13.3054 0.4017 -10.4661 0.0000 5 6 0 29.1841 0.2868 -28.4913 0.0000 6 6 0 35.1872 0.7040 36.1564 0.0000 7 6 0 12.3696 0.8539 -11.4326 0.0000 8 6 0 1.4561 2.5605 1.7182 0.0000 9 6 0 12.1230 0.4862 -12.1963 0.0000 10 6 0 11.8652 0.5365 11.5145 0.0000 11 6 0 7.2033 0.7472 -7.2563 0.0000 12 6 0 2.4253 2.4235 2.0679 0.0000 13 6 0 3.4463 2.5558 -3.5886 0.0000 1 7 0 10.5185 1.0381 14.2254 0.0000 2 7 0 54.7909 0.9318 -53.3662 0.0000 3 7 0 16.3194 0.6443 14.5194 0.0000 4 7 0 13.2614 0.3999 13.7968 0.0000 5 7 0 3.0402 1.6678 2.7032 0.0000 6 7 0 4.7787 1.3223 -4.4338 0.0000 7 7 0 7.2161 1.1949 -6.6921 0.0000 8 7 0 12.1804 0.5519 12.5745 0.0000 9 7 0 9.3833 1.0289 -8.6239 0.0000 10 7 0 0.0000 2.3883 1.5413 0.0000 11 7 0 5.0207 1.0664 5.9361 0.0000 12 7 0 2.3875 2.4327 1.1693 0.0000 13 7 0 5.1534 1.8482 -6.8199 0.0000 0 8 0 84.2819 0.2837 85.6543 0.0000 1 8 0 48.4372 0.5105 -49.7554 0.0000 2 8 0 49.4004 0.8562 51.5191 0.0000 3 8 0 67.2286 1.7436 -67.6159 0.0000 4 8 0 11.6126 0.6208 14.1098 0.0000 5 8 0 10.0211 0.5441 -10.9510 0.0000 6 8 0 11.0100 0.4029 10.8586 0.0000 7 8 0 20.9026 0.8337 -20.1214 0.0000 8 8 0 7.8581 0.5452 8.1332 0.0000 9 8 0 7.0765 0.6430 -7.8170 0.0000 10 8 0 5.8801 0.9452 4.5745 0.0000 11 8 0 2.7236 2.8579 -3.5683 0.0000 12 8 0 8.4122 0.6039 7.2101 0.0000 13 8 0 0.0000 3.2615 -0.6054 0.0000 1 9 0 0.0000 8.5281 3.7648 0.0000 2 9 0 11.6473 1.2212 -14.6945 0.0000 3 9 0 27.3720 0.3004 28.1375 0.0000 4 9 0 0.0000 1.8869 -0.7133 0.0000 5 9 0 3.7186 2.4427 -1.6412 0.0000 6 9 0 4.3881 1.2912 3.8838 0.0000 7 9 0 8.5983 0.7124 -7.4590 0.0000 8 9 0 2.6201 1.9875 -1.7250 0.0000 9 9 0 3.0512 2.3185 -3.5985 0.0000 10 9 0 1.2785 2.4149 1.6407 0.0000 11 9 0 0.0000 2.3423 -1.2669 0.0000 12 9 0 0.0000 2.4805 0.1677 0.0000 13 9 0 0.0000 2.5812 -2.0621 0.0000 0 10 0 4.6511 0.7918 8.4707 0.0000 1 10 0 41.1914 0.3704 -43.9617 0.0000 2 10 0 87.2366 0.4468 87.8099 0.0000 3 10 0 43.0785 0.8422 -43.7180 0.0000 4 10 0 30.9736 1.1696 32.4922 0.0000 5 10 0 21.1448 2.8519 -22.2857 0.0000 6 10 0 25.3517 1.0329 25.8138 0.0000 7 10 0 24.6612 1.0344 -24.0464 0.0000 8 10 0 2.5086 2.5274 3.2928 0.0000 9 10 0 12.0679 0.5200 -11.5718 0.0000 10 10 0 0.0000 2.4417 1.0498 0.0000 11 10 0 4.9015 2.8903 -4.4287 0.0000 12 10 0 10.4168 0.5486 9.6647 0.0000 13 10 0 2.3533 2.5913 -2.9767 0.0000 1 11 0 0.0000 6.3539 -10.0998 0.0000 2 11 0 33.5836 1.0742 -34.9832 0.0000 3 11 0 30.9074 0.5558 31.7022 0.0000 4 11 0 34.4351 1.0907 -34.2612 0.0000 5 11 0 7.9797 0.4760 6.4209 0.0000 6 11 0 20.4541 0.4394 20.7843 0.0000 7 11 0 0.0000 2.2854 1.1286 0.0000 8 11 0 7.9448 0.5767 -6.5198 0.0000 9 11 0 1.2069 2.4033 -4.2731 0.0000 10 11 0 0.7544 2.2866 0.8663 0.0000 11 11 0 0.0000 2.3823 -0.3960 0.0000 12 11 0 1.4511 2.3066 3.1298 0.0000 0 12 0 63.0655 0.3661 63.2515 0.0000 1 12 0 14.9173 0.4318 -16.4540 0.0000 2 12 0 32.6401 0.3628 34.2063 0.0000 3 12 0 30.7771 1.0639 -32.5524 0.0000 4 12 0 14.5641 0.5247 14.6870 0.0000 5 12 0 14.8185 0.5278 -14.9728 0.0000 6 12 0 14.4449 0.5895 14.1890 0.0000 7 12 0 13.2599 0.7555 -12.9357 0.0000 8 12 0 6.8105 0.7077 7.3515 0.0000 9 12 0 8.1155 0.6261 -9.3028 0.0000 10 12 0 1.9407 2.3317 2.5622 0.0000 11 12 0 3.7338 1.5870 -3.4641 0.0000 12 12 0 2.1958 2.5823 2.7397 0.0000 1 13 0 0.0000 5.1527 -0.9695 0.0000 2 13 0 13.7626 4.5546 -16.3156 0.0000 3 13 0 19.3775 1.0118 20.4957 0.0000 4 13 0 15.6686 0.5451 -15.7620 0.0000 5 13 0 5.9588 0.7271 4.7524 0.0000 6 13 0 23.5120 2.0701 -23.5583 0.0000 7 13 0 7.7525 0.7561 8.0376 0.0000 8 13 0 4.8739 1.1851 6.0872 0.0000 9 13 0 0.0000 3.1401 1.8495 0.0000 10 13 0 4.3945 1.2502 2.9408 0.0000 11 13 0 0.0000 2.4323 0.0886 0.0000 12 13 0 5.2513 1.0302 4.2230 0.0000 0 14 0 24.6154 0.5011 25.6474 0.0000 1 14 0 15.7745 0.4551 -15.5457 0.0000 2 14 0 15.6645 2.1439 16.8860 0.0000 3 14 0 23.5835 0.5434 -24.2144 0.0000 4 14 0 35.5317 0.6876 36.0603 0.0000 5 14 0 27.1257 0.9147 -27.2607 0.0000 6 14 0 9.2649 0.6406 9.5642 0.0000 7 14 0 11.8448 0.5336 -10.8571 0.0000 8 14 0 2.8490 2.4157 1.3680 0.0000 9 14 0 5.6087 0.7986 -5.2351 0.0000 10 14 0 0.0000 2.4061 2.5709 0.0000 11 14 0 3.8954 2.3900 -5.0294 0.0000 1 15 0 0.0000 6.3242 -0.2071 0.0000 2 15 0 8.2323 3.2333 -9.8615 0.0000 3 15 0 13.2805 2.3624 14.1267 0.0000 4 15 0 17.1893 1.0520 -16.9727 0.0000 5 15 0 3.3375 2.4781 -5.4231 0.0000 6 15 0 5.9682 1.2744 6.5376 0.0000 7 15 0 6.7288 2.2203 -7.2261 0.0000 8 15 0 0.0000 2.3172 0.2558 0.0000 9 15 0 3.8649 2.0358 2.7058 0.0000 10 15 0 0.0000 2.4252 1.2022 0.0000 11 15 0 0.0000 2.6017 -2.5006 0.0000 0 16 0 12.5807 0.8227 13.3235 0.0000 1 16 0 15.3858 0.5098 -14.7669 0.0000 2 16 0 1.2816 2.2608 6.0096 0.0000 3 16 0 13.4633 0.7997 -14.8311 0.0000 4 16 0 19.1391 0.6689 20.0357 0.0000 5 16 0 10.7238 0.5034 -10.1623 0.0000 6 16 0 13.7165 0.6867 13.3511 0.0000 7 16 0 15.2585 0.6675 -13.5749 0.0000 8 16 0 13.9926 1.3620 12.5943 0.0000 9 16 0 8.8340 0.7988 -7.2089 0.0000 10 16 0 2.8967 2.5327 3.7825 0.0000 1 17 0 0.0000 4.0240 -1.0092 0.0000 2 17 0 0.0000 2.2360 -0.8398 0.0000 3 17 0 0.0000 4.9984 -7.9085 0.0000 4 17 0 11.8047 2.0157 -12.7332 0.0000 5 17 0 0.0000 2.5204 1.0533 0.0000 6 17 0 0.0000 2.5623 3.7590 0.0000 7 17 0 0.0000 2.3544 0.1626 0.0000 8 17 0 5.4199 0.8857 -4.2434 0.0000 9 17 0 0.0000 2.6762 -0.3522 0.0000 10 17 0 3.5968 2.1310 5.3156 0.0000 0 18 0 18.0358 0.7385 17.7611 0.0000 1 18 0 0.0000 5.7803 -2.5946 0.0000 2 18 0 0.0000 2.3320 1.9729 0.0000 3 18 0 11.3625 0.8902 -12.3411 0.0000 4 18 0 12.9077 0.6847 14.5812 0.0000 5 18 0 22.7106 0.8189 -21.5635 0.0000 6 18 0 19.3682 0.9482 19.0542 0.0000 7 18 0 0.0000 2.3779 0.1883 0.0000 8 18 0 3.0936 2.4385 2.9287 0.0000 9 18 0 7.6813 0.7121 -7.4610 0.0000 1 19 0 0.0000 7.7082 8.7144 0.0000 2 19 0 0.0000 3.2980 1.1512 0.0000 3 19 0 0.0000 3.1082 1.1455 0.0000 4 19 0 0.0000 4.5118 -3.9620 0.0000 5 19 0 0.0000 4.0712 -0.8510 0.0000 6 19 0 0.0000 2.6927 -4.4761 0.0000 7 19 0 0.0000 2.4372 -0.2382 0.0000 8 19 0 1.3473 2.5059 1.4628 0.0000 0 20 0 10.8693 0.7173 10.1669 0.0000 1 20 0 10.0902 2.9151 -11.7452 0.0000 2 20 0 17.2120 0.5313 17.5530 0.0000 3 20 0 11.4770 1.2521 -11.5180 0.0000 4 20 0 13.2442 0.6518 11.4673 0.0000 5 20 0 11.4554 0.4998 -10.7600 0.0000 6 20 0 13.6779 1.3564 13.5377 0.0000 7 20 0 2.7930 2.4961 -2.5258 0.0000 1 21 0 0.0000 7.5223 0.6977 0.0000 2 21 0 0.0000 2.6020 -1.3089 0.0000 3 21 0 0.0000 2.5213 -2.0326 0.0000 4 21 0 0.0000 2.5028 4.6836 0.0000 5 21 0 0.0000 2.9166 -1.6685 0.0000 6 21 0 0.0000 2.5915 -5.8865 0.0000 0 22 0 16.1288 0.8419 15.6058 0.0000 1 22 0 0.0000 2.3979 -2.4057 0.0000 2 22 0 0.0000 2.4226 3.6954 0.0000 3 22 0 9.5131 0.5279 -9.6252 0.0000 4 22 0 9.1890 0.5661 9.0504 0.0000 5 22 0 6.8633 1.3155 -7.0565 0.0000 1 23 0 2.3876 2.4189 2.6531 0.0000 2 23 0 0.0000 2.4589 1.8653 0.0000 3 23 0 0.0000 2.6951 -0.4056 0.0000 4 23 0 0.0000 3.5227 -0.0623 0.0000 -14 1 1 0.0000 3.0957 3.8781 0.0000 -13 1 1 6.3708 1.1347 -6.4668 0.0000 -12 1 1 0.0000 2.9052 0.5129 0.0000 -11 1 1 17.5434 0.8882 -17.2916 0.0000 -10 1 1 3.9537 2.9347 6.0971 0.0000 -9 1 1 0.0000 2.7383 -2.2071 0.0000 -8 1 1 19.0932 0.5958 18.3041 0.0000 -7 1 1 41.0127 0.4148 -40.0287 0.0000 -6 1 1 5.1416 0.8052 6.0853 0.0000 -5 1 1 45.8678 1.2912 -46.0706 0.0000 -4 1 1 67.0660 0.7262 68.3477 0.0000 -3 1 1 57.6636 0.5029 -59.0989 0.0000 -2 1 1 59.1782 0.3441 60.9523 0.0000 -1 1 1 10.1640 0.3799 -11.9813 0.0000 1 1 1 176.9796 6.6813 -176.6010 0.0000 2 1 1 37.5381 0.8028 38.1453 0.0000 3 1 1 60.8514 1.2543 -60.2816 0.0000 4 1 1 65.4894 1.4633 64.4025 0.0000 5 1 1 36.5404 0.8900 -35.3330 0.0000 6 1 1 29.4275 0.4089 28.9759 0.0000 7 1 1 13.0101 0.6770 -13.6972 0.0000 8 1 1 15.7298 0.6722 17.4543 0.0000 9 1 1 7.5748 0.7974 -7.8489 0.0000 10 1 1 25.8684 0.6433 26.7824 0.0000 11 1 1 8.6812 0.8715 -8.5699 0.0000 12 1 1 19.6517 0.7415 20.2495 0.0000 13 1 1 10.0814 0.7505 -10.3539 0.0000 14 1 1 0.0000 2.9988 1.4137 0.0000 -14 2 1 0.0000 3.0895 0.8899 0.0000 -13 2 1 0.0000 2.9584 -1.4664 0.0000 -12 2 1 0.0000 2.8902 0.6924 0.0000 -11 2 1 8.2099 0.9622 6.6935 0.0000 -10 2 1 4.6289 2.5549 4.0325 0.0000 -9 2 1 2.1006 2.7879 -1.3126 0.0000 -8 2 1 8.2616 0.7012 8.2043 0.0000 -7 2 1 3.7257 2.2485 -4.2153 0.0000 -6 2 1 16.7952 0.5535 -15.8539 0.0000 -5 2 1 11.6351 0.4352 -11.4331 0.0000 -4 2 1 13.7143 0.6125 -13.8141 0.0000 -3 2 1 11.7525 0.6057 -10.9900 0.0000 -2 2 1 136.2183 5.3918 -137.6748 0.0000 -1 2 1 8.5573 0.4272 9.3921 0.0000 0 2 1 51.5630 2.8326 52.5171 0.0000 1 2 1 14.7582 0.3118 -13.0372 0.0000 2 2 1 108.4727 0.7504 -106.8491 0.0000 3 2 1 18.2614 0.2660 18.9956 0.0000 4 2 1 5.0969 0.4711 -5.9815 0.0000 5 2 1 1.3859 1.8335 -0.7147 0.0000 6 2 1 21.2956 0.4602 -21.2764 0.0000 7 2 1 3.6021 2.1254 -1.5284 0.0000 8 2 1 9.6507 0.5639 9.6008 0.0000 9 2 1 0.0000 2.6618 1.9120 0.0000 10 2 1 6.9874 0.9815 4.0947 0.0000 11 2 1 10.2692 0.7728 -10.6987 0.0000 12 2 1 7.0315 0.9920 -5.3850 0.0000 13 2 1 4.1434 2.9444 2.8967 0.0000 14 2 1 1.3179 3.0290 0.3949 0.0000 -14 3 1 4.6554 3.0689 4.6616 0.0000 -13 3 1 0.0000 2.9806 -2.9365 0.0000 -12 3 1 5.6361 1.2494 5.6501 0.0000 -11 3 1 17.0935 0.9040 -16.3142 0.0000 -10 3 1 0.0000 2.9052 2.5347 0.0000 -9 3 1 14.4151 0.8359 -13.1679 0.0000 -8 3 1 27.7872 0.5402 27.6619 0.0000 -7 3 1 19.9661 0.5896 -20.6510 0.0000 -6 3 1 32.8919 0.4221 34.6586 0.0000 -5 3 1 77.3134 0.2298 -77.4868 0.0000 -4 3 1 56.7389 0.4363 58.0559 0.0000 -3 3 1 17.5304 0.9829 15.8241 0.0000 -2 3 1 11.0552 1.2223 10.7664 0.0000 -1 3 1 32.0341 0.5502 34.6513 0.0000 0 3 1 23.1584 1.2923 23.1584 0.0000 1 3 1 85.3105 3.4258 -84.0982 0.0000 2 3 1 35.5952 0.6850 37.8412 0.0000 3 3 1 10.5332 0.3857 7.7670 0.0000 4 3 1 65.0175 0.2158 65.2757 0.0000 5 3 1 50.9836 0.4787 -52.5692 0.0000 6 3 1 0.0000 2.1930 -0.2719 0.0000 7 3 1 27.4511 0.4612 -28.6163 0.0000 8 3 1 13.0123 0.7718 13.5144 0.0000 9 3 1 11.7887 0.6636 -11.4840 0.0000 10 3 1 35.9744 0.5688 36.3980 0.0000 11 3 1 16.0052 0.9358 -16.1139 0.0000 12 3 1 9.6601 0.7521 9.5861 0.0000 13 3 1 7.2164 1.0295 -7.6068 0.0000 14 3 1 4.9497 2.6591 5.2836 0.0000 -14 4 1 3.5088 3.1840 -3.1984 0.0000 -13 4 1 0.0000 3.0336 1.8626 0.0000 -12 4 1 5.9872 1.1995 6.8216 0.0000 -11 4 1 6.1612 1.2665 3.9560 0.0000 -10 4 1 2.8091 2.9146 -3.6123 0.0000 -9 4 1 4.9273 1.2895 -2.3103 0.0000 -8 4 1 3.5768 2.6662 4.3957 0.0000 -7 4 1 6.4230 0.7683 4.5324 0.0000 -6 4 1 0.0000 2.3358 0.8426 0.0000 -5 4 1 49.4067 0.2463 -48.5632 0.0000 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