data_1529412 _cell_angle_alpha 90.000 _cell_angle_beta 111.392 _cell_angle_gamma 90.000 _cell_length_a 13.4910 _cell_length_b 11.0459 _cell_length_c 16.2990 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 1.0056 _cod_data_source_file cfH3CuCl4H2O.fcf _cod_data_source_block a _shelx_title ' CuCfH+Cl3 P21/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 221.74 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' 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 19.0621 0.3776 -19.3033 0.0000 2 0 0 90.0394 0.3792 -99.8984 0.0000 3 0 0 208.5638 0.4799 -221.7098 0.0000 4 0 0 39.0817 0.4983 -38.7857 0.0000 5 0 0 66.3861 0.5106 70.6933 0.0000 6 0 0 68.8516 0.9769 71.8575 0.0000 7 0 0 16.9274 0.3182 -17.5286 0.0000 8 0 0 127.6187 0.6714 -131.6618 0.0000 9 0 0 39.6660 1.0096 -40.1321 0.0000 10 0 0 12.0092 0.3458 12.3260 0.0000 11 0 0 9.1911 0.6551 -8.5613 0.0000 12 0 0 7.7369 1.4290 -6.8875 0.0000 1 1 0 90.6800 1.3640 84.3043 0.0000 2 1 0 64.3338 0.5629 62.0965 0.0000 3 1 0 47.5005 1.8705 -50.2875 0.0000 4 1 0 11.2172 0.7853 7.7718 0.0000 5 1 0 12.6370 0.2871 -12.9004 0.0000 6 1 0 3.0028 2.3916 4.3478 0.0000 7 1 0 112.7402 1.4920 113.7643 0.0000 8 1 0 12.9437 0.5559 -15.1701 0.0000 9 1 0 65.4486 0.7194 -66.1725 0.0000 10 1 0 28.8812 1.0232 -29.0314 0.0000 11 1 0 5.3035 1.8329 -0.7350 0.0000 12 1 0 6.2285 1.7799 6.2042 0.0000 0 2 0 43.2797 0.4400 -39.7882 0.0000 1 2 0 72.2201 0.3711 -70.2644 0.0000 2 2 0 69.3677 0.9740 69.8395 0.0000 3 2 0 57.5750 0.4311 -55.0381 0.0000 4 2 0 84.5368 1.2856 -81.6734 0.0000 5 2 0 73.0827 0.6602 -67.6161 0.0000 6 2 0 6.0035 1.7936 1.8733 0.0000 7 2 0 91.8498 2.2959 95.5228 0.0000 8 2 0 98.4423 0.6946 99.4476 0.0000 9 2 0 17.5464 0.6665 16.7159 0.0000 10 2 0 27.3982 0.5583 -29.1102 0.0000 11 2 0 48.2672 1.0512 -49.5676 0.0000 12 2 0 15.6057 0.5110 15.2849 0.0000 1 3 0 128.8173 0.6238 -123.5411 0.0000 2 3 0 111.8788 1.1624 -110.2002 0.0000 3 3 0 62.2854 0.7981 -62.2361 0.0000 4 3 0 71.4691 0.9598 71.8886 0.0000 5 3 0 14.4885 0.3952 -13.3745 0.0000 6 3 0 35.3323 0.8622 -35.2353 0.0000 7 3 0 30.6442 0.6456 -31.6814 0.0000 8 3 0 11.8125 0.4592 -12.1674 0.0000 9 3 0 46.2573 0.7761 47.1085 0.0000 10 3 0 12.3210 0.8003 12.8365 0.0000 11 3 0 10.5165 1.6011 9.8939 0.0000 12 3 0 14.3876 0.3688 14.1922 0.0000 0 4 0 90.8890 0.6111 86.1040 0.0000 1 4 0 93.6448 0.6226 91.2825 0.0000 2 4 0 85.5019 1.1599 85.0821 0.0000 3 4 0 49.6630 0.5011 -48.7633 0.0000 4 4 0 80.1482 0.8935 -77.8204 0.0000 5 4 0 19.2624 0.5032 -18.9647 0.0000 6 4 0 25.4657 2.2210 23.4711 0.0000 7 4 0 0.0000 3.0675 -2.6884 0.0000 8 4 0 3.6054 2.7806 -4.4159 0.0000 9 4 0 33.9789 1.1534 -33.5503 0.0000 10 4 0 43.2158 1.0360 -42.5273 0.0000 11 4 0 11.5329 0.3763 -11.9456 0.0000 1 5 0 52.5760 0.6912 -53.1753 0.0000 2 5 0 24.1919 0.9690 23.4580 0.0000 3 5 0 18.0592 0.3963 20.1559 0.0000 4 5 0 19.5802 0.4891 20.6635 0.0000 5 5 0 55.0187 1.3432 55.8913 0.0000 6 5 0 11.2933 1.4119 12.5201 0.0000 7 5 0 1.2070 3.1552 -0.2563 0.0000 8 5 0 26.1432 0.9274 -26.4287 0.0000 9 5 0 22.4362 0.4133 22.3629 0.0000 10 5 0 32.4970 0.6373 -34.1760 0.0000 11 5 0 1.2474 2.7974 0.6447 0.0000 0 6 0 104.9300 0.8050 106.4230 0.0000 1 6 0 4.2685 2.9051 5.4956 0.0000 2 6 0 100.3493 0.5902 -100.8659 0.0000 3 6 0 52.1150 0.6223 -54.8125 0.0000 4 6 0 8.6487 0.3846 -9.7516 0.0000 5 6 0 12.9966 3.5668 11.0788 0.0000 6 6 0 56.1078 2.3763 58.1750 0.0000 7 6 0 35.1099 0.7807 35.3780 0.0000 8 6 0 22.1180 0.5781 -22.7837 0.0000 9 6 0 5.5530 4.4664 3.7272 0.0000 10 6 0 22.6371 0.4500 22.2389 0.0000 1 7 0 29.8942 0.5812 30.6066 0.0000 2 7 0 5.3960 1.7208 -5.2079 0.0000 3 7 0 63.5296 0.6835 -63.2544 0.0000 4 7 0 55.4946 0.7264 -56.8123 0.0000 5 7 0 37.2457 0.7172 -37.8488 0.0000 6 7 0 5.3643 4.0616 -2.6002 0.0000 7 7 0 53.9328 0.9809 54.2945 0.0000 8 7 0 14.3835 0.6980 -12.6666 0.0000 9 7 0 24.2481 0.4715 -23.8699 0.0000 0 8 0 28.3830 0.8579 -28.1512 0.0000 1 8 0 22.5212 0.4566 22.3425 0.0000 2 8 0 52.7287 0.7403 52.1836 0.0000 3 8 0 10.4440 0.3915 10.5606 0.0000 4 8 0 9.2258 1.0520 -8.1038 0.0000 5 8 0 63.5692 1.4249 -64.0248 0.0000 6 8 0 13.8883 0.9454 -14.6677 0.0000 7 8 0 13.1004 0.9812 11.3179 0.0000 8 8 0 42.3190 0.8803 42.4166 0.0000 1 9 0 38.8539 0.7939 -38.5367 0.0000 2 9 0 24.1674 0.8739 -26.5389 0.0000 3 9 0 41.9873 0.8331 41.8169 0.0000 4 9 0 23.7132 0.5913 23.7439 0.0000 5 9 0 57.0992 1.5150 59.5051 0.0000 6 9 0 22.9462 0.8869 -22.5037 0.0000 7 9 0 24.6353 0.4044 -24.7189 0.0000 0 10 0 33.4683 1.0396 33.7109 0.0000 1 10 0 15.1162 0.3650 14.9196 0.0000 2 10 0 35.9736 0.7184 -36.4540 0.0000 3 10 0 48.6853 1.1317 -49.5793 0.0000 4 10 0 20.4725 0.4247 -21.5065 0.0000 5 10 0 23.6294 0.4124 24.4419 0.0000 -12 1 1 11.5300 0.4886 11.2566 0.0000 -11 1 1 7.0355 1.8646 -5.5306 0.0000 -10 1 1 13.0950 0.4440 -13.1666 0.0000 -9 1 1 17.4704 0.4704 17.9765 0.0000 -8 1 1 7.1865 1.7925 7.7405 0.0000 -7 1 1 32.9240 0.8841 32.5862 0.0000 -6 1 1 46.0928 0.7932 -46.0530 0.0000 -5 1 1 18.6684 0.5854 18.2568 0.0000 -4 1 1 119.9966 0.6846 -123.4727 0.0000 -3 1 1 25.5639 0.7001 -27.8649 0.0000 -2 1 1 25.1122 0.7650 22.5691 0.0000 -1 1 1 73.6323 0.5516 74.8011 0.0000 0 1 1 14.1661 0.4289 -12.7670 0.0000 1 1 1 41.4016 0.4201 41.9304 0.0000 2 1 1 4.8519 2.6193 6.2524 0.0000 4 1 1 83.9937 0.7333 86.0960 0.0000 5 1 1 67.0182 0.7708 68.8956 0.0000 6 1 1 11.6315 0.4020 -11.8244 0.0000 7 1 1 8.2853 0.5424 7.6848 0.0000 8 1 1 45.1070 0.9919 -46.4556 0.0000 9 1 1 15.5027 0.4526 -15.5766 0.0000 10 1 1 7.0509 2.0643 -3.0960 0.0000 11 1 1 17.3997 0.5239 17.6296 0.0000 12 1 1 10.1285 0.5384 -9.9706 0.0000 -12 2 1 4.3320 3.0732 0.8612 0.0000 -11 2 1 12.5932 0.4903 13.1666 0.0000 -10 2 1 19.6562 0.5494 19.6522 0.0000 -9 2 1 0.8197 2.8516 -2.7715 0.0000 -8 2 1 13.2050 0.4131 13.2668 0.0000 -7 2 1 37.0151 0.9176 -39.9866 0.0000 -6 2 1 65.4499 0.8368 -66.2608 0.0000 -5 2 1 132.6918 0.8472 131.4753 0.0000 -4 2 1 112.9565 0.8809 103.6868 0.0000 -3 2 1 51.8689 0.6967 -50.6788 0.0000 -2 2 1 185.9268 0.6045 -187.5393 0.0000 -1 2 1 54.0581 0.4987 52.3861 0.0000 0 2 1 87.1346 0.4563 87.5623 0.0000 1 2 1 83.5014 0.4653 83.6385 0.0000 2 2 1 32.2465 0.5969 30.7569 0.0000 3 2 1 164.6494 0.6491 -160.8816 0.0000 4 2 1 53.0640 0.8016 -51.6483 0.0000 5 2 1 9.4316 0.6928 11.0051 0.0000 6 2 1 58.4311 0.9141 60.6342 0.0000 7 2 1 4.9209 2.6412 1.5150 0.0000 8 2 1 28.4339 0.7445 -28.6300 0.0000 9 2 1 22.7121 0.6900 -22.8001 0.0000 10 2 1 8.9198 2.1764 -9.1108 0.0000 11 2 1 69.8170 1.1169 69.1757 0.0000 -12 3 1 27.7617 0.8052 -26.9704 0.0000 -11 3 1 30.0006 0.8663 -31.5137 0.0000 -10 3 1 34.3284 1.0388 35.5022 0.0000 -9 3 1 26.2809 0.6700 26.9859 0.0000 -8 3 1 51.7890 1.0045 54.1614 0.0000 -7 3 1 33.2577 0.9260 33.7075 0.0000 -6 3 1 100.5037 0.9699 -99.6962 0.0000 -5 3 1 53.9958 1.0519 -51.4381 0.0000 -4 3 1 34.6003 0.8784 34.2794 0.0000 -3 3 1 27.3343 0.7477 27.5876 0.0000 -2 3 1 9.5866 0.4128 -10.5550 0.0000 -1 3 1 12.3552 0.4126 11.6025 0.0000 0 3 1 84.4606 0.5421 -85.8241 0.0000 1 3 1 47.4781 0.5659 -46.8806 0.0000 2 3 1 82.8030 0.5831 82.5024 0.0000 3 3 1 30.0662 0.6999 29.3247 0.0000 4 3 1 77.1899 0.7433 -78.6805 0.0000 5 3 1 31.8871 0.9145 -31.1051 0.0000 7 3 1 38.4781 1.1166 38.2786 0.0000 8 3 1 20.7001 0.5974 21.3353 0.0000 9 3 1 18.1369 0.5125 -16.7139 0.0000 10 3 1 71.3908 1.1256 -70.0843 0.0000 11 3 1 2.8993 3.3374 0.6041 0.0000 -11 4 1 29.2679 0.8073 -29.2852 0.0000 -10 4 1 17.2436 0.5426 -17.6359 0.0000 -9 4 1 15.8265 0.4319 -15.4189 0.0000 -8 4 1 0.0000 3.1883 4.1254 0.0000 -7 4 1 32.0737 0.9694 34.1959 0.0000 -6 4 1 11.0233 0.6578 10.2781 0.0000 -5 4 1 127.4244 0.9946 -122.9998 0.0000 -4 4 1 90.2729 0.8197 -90.2787 0.0000 -3 4 1 87.7454 0.7292 88.2461 0.0000 -2 4 1 93.2450 0.6750 93.7150 0.0000 -1 4 1 9.5622 0.3950 10.2850 0.0000 0 4 1 20.6428 0.5417 -21.7117 0.0000 1 4 1 84.7523 0.6335 -87.0142 0.0000 2 4 1 62.0462 0.6616 59.6760 0.0000 3 4 1 153.6337 0.7315 149.2515 0.0000 4 4 1 44.0471 0.8058 48.6617 0.0000 5 4 1 72.3332 0.8826 -72.7716 0.0000 6 4 1 65.6281 1.0817 -67.0628 0.0000 7 4 1 3.9220 4.3319 -5.8643 0.0000 8 4 1 24.1825 0.7424 22.9439 0.0000 9 4 1 48.0871 1.1633 51.3230 0.0000 10 4 1 11.3735 0.5690 -10.6041 0.0000 11 4 1 52.6107 1.1245 -52.0001 0.0000 -11 5 1 15.6395 0.4410 16.7157 0.0000 -10 5 1 20.5147 0.5997 -21.1615 0.0000 -9 5 1 16.5452 0.4459 -17.1317 0.0000 -8 5 1 12.6732 0.5108 12.2291 0.0000 -7 5 1 0.0000 3.5941 0.9016 0.0000 -6 5 1 62.8762 1.2584 60.1282 0.0000 -5 5 1 35.3689 1.0021 -34.2466 0.0000 -4 5 1 113.4433 0.8884 -112.5808 0.0000 -3 5 1 60.8967 0.8024 -60.2640 0.0000 -2 5 1 56.1000 0.7648 56.3274 0.0000 -1 5 1 92.2854 0.7281 92.9059 0.0000 0 5 1 89.4258 0.7182 88.2542 0.0000 1 5 1 11.2947 0.3714 9.6415 0.0000 2 5 1 138.8283 0.7619 -136.9446 0.0000 3 5 1 52.6539 0.7960 -51.2235 0.0000 4 5 1 97.8340 0.8504 99.0929 0.0000 5 5 1 77.7345 0.9330 77.5261 0.0000 6 5 1 21.2427 0.6359 22.0480 0.0000 7 5 1 25.6772 0.8026 -25.8385 0.0000 8 5 1 46.0514 1.3333 -46.8718 0.0000 9 5 1 13.1127 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1.5387 3.6179 -6.3362 0.0000 6 8 1 9.8311 2.6033 -12.6834 0.0000 7 8 1 20.6366 0.6021 -21.8852 0.0000 8 8 1 8.4354 3.1320 -7.2401 0.0000 -7 9 1 16.1344 0.6058 15.9486 0.0000 -6 9 1 35.9469 1.0049 -33.9903 0.0000 -5 9 1 6.2619 3.1665 -4.9363 0.0000 -4 9 1 14.6487 0.5402 -13.5576 0.0000 -3 9 1 25.1849 0.6224 -24.2872 0.0000 -2 9 1 0.0000 3.4004 -3.2044 0.0000 -1 9 1 34.2992 0.8948 32.2982 0.0000 0 9 1 7.4421 0.7567 7.1516 0.0000 1 9 1 11.1662 0.5797 -12.1370 0.0000 2 9 1 6.5861 2.6833 -6.8470 0.0000 3 9 1 4.5626 3.5825 5.7059 0.0000 4 9 1 29.1415 0.8251 -28.4749 0.0000 5 9 1 37.7321 1.0462 37.3039 0.0000 6 9 1 40.2253 1.1558 38.8687 0.0000 -5 10 1 15.8712 0.5516 -15.9274 0.0000 -4 10 1 16.0940 0.5216 -15.9340 0.0000 -3 10 1 24.1314 0.6373 25.9048 0.0000 -2 10 1 8.2854 2.0897 7.6957 0.0000 -1 10 1 12.5826 0.5431 -12.9909 0.0000 0 10 1 5.6495 3.3189 -6.0591 0.0000 1 10 1 36.4656 1.0402 -34.3847 0.0000 2 10 1 26.9592 0.7376 -26.0181 0.0000 3 10 1 49.0458 1.1962 49.4165 0.0000 4 10 1 11.2323 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11.1638 0.5046 10.6613 0.0000 -10 1 2 10.4901 0.5141 10.5604 0.0000 -9 1 2 75.0692 0.9797 -75.0469 0.0000 -8 1 2 26.6492 0.7518 -29.0366 0.0000 -7 1 2 20.7616 0.5930 21.4772 0.0000 -6 1 2 90.0227 0.7765 91.5827 0.0000 -5 1 2 84.5671 0.7217 87.8171 0.0000 -4 1 2 70.9787 0.6770 74.0924 0.0000 -3 1 2 27.5671 0.7375 -29.3223 0.0000 -2 1 2 33.2618 0.7096 -31.9342 0.0000 -1 1 2 76.6032 0.4184 75.2889 0.0000 0 1 2 177.6929 1.2596 169.5806 0.0000 1 1 2 65.1469 0.5380 -65.9745 0.0000 2 1 2 93.3925 0.7831 -93.3304 0.0000 3 1 2 118.2080 0.7113 -122.4360 0.0000 4 1 2 63.7587 0.7406 -63.6450 0.0000 5 1 2 42.4995 0.8130 46.0499 0.0000 6 1 2 25.4436 0.7826 27.3271 0.0000 7 1 2 83.0421 0.9219 -85.0098 0.0000 8 1 2 45.4029 1.0171 -46.3965 0.0000 9 1 2 16.7146 0.4808 16.6779 0.0000 10 1 2 25.8260 0.7025 25.8791 0.0000 11 1 2 35.9543 0.9933 35.1018 0.0000 -12 2 2 11.5005 0.5106 -10.8563 0.0000 -11 2 2 2.5229 3.1882 0.8899 0.0000 -10 2 2 38.2889 1.0462 39.6466 0.0000 -9 2 2 37.1381 1.0443 37.9803 0.0000 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