x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.29355 (9) | 0.21210 (6) | 0.12631 (5) | 0.0349 (2) | |
Br1 | 0.28112 (9) | 0.08631 (6) | 0.19713 (5) | 0.0542 (3) | |
N1 | 0.3062 (6) | 0.3198 (4) | 0.0645 (3) | 0.0357 (14) | |
N2 | 0.4733 (6) | 0.1456 (5) | 0.0635 (4) | 0.0431 (16) | |
N3 | 0.2663 (7) | 0.3099 (5) | 0.2015 (4) | 0.0418 (16) | |
N4 | 0.1495 (6) | 0.2241 (4) | 0.0789 (3) | 0.0337 (13) | |
C1 | 0.3979 (9) | 0.2781 (6) | −0.0032 (4) | 0.046 (2) | |
H1A | 0.4339 | 0.3246 | −0.0260 | 0.055* | |
H1B | 0.3527 | 0.2608 | −0.0340 | 0.055* | |
C2 | 0.5051 (8) | 0.1917 (6) | 0.0084 (5) | 0.046 (2) | |
C3 | 0.6262 (10) | 0.1613 (8) | −0.0350 (6) | 0.063 (3) | |
H3 | 0.6477 | 0.1957 | −0.0734 | 0.076* | |
C4 | 0.7151 (10) | 0.0802 (9) | −0.0217 (8) | 0.080 (4) | |
H4 | 0.7995 | 0.0590 | −0.0506 | 0.096* | |
C5 | 0.6831 (10) | 0.0305 (8) | 0.0323 (7) | 0.069 (3) | |
H5 | 0.7430 | −0.0270 | 0.0405 | 0.082* | |
C6 | 0.5597 (8) | 0.0659 (7) | 0.0757 (5) | 0.051 (2) | |
H6 | 0.5368 | 0.0326 | 0.1146 | 0.061* | |
C7 | 0.3496 (9) | 0.3801 (6) | 0.1005 (4) | 0.0426 (18) | |
H7A | 0.3277 | 0.4429 | 0.0819 | 0.051* | |
H7B | 0.4434 | 0.3530 | 0.0934 | 0.051* | |
C8 | 0.2855 (8) | 0.3877 (6) | 0.1763 (4) | 0.0413 (18) | |
C9 | 0.2535 (10) | 0.4680 (7) | 0.2179 (5) | 0.057 (2) | |
H9 | 0.2657 | 0.5227 | 0.1988 | 0.068* | |
C10 | 0.2035 (11) | 0.4664 (8) | 0.2878 (5) | 0.063 (3) | |
H10 | 0.1798 | 0.5206 | 0.3176 | 0.075* | |
C11 | 0.1881 (11) | 0.3863 (9) | 0.3143 (5) | 0.065 (3) | |
H11 | 0.1563 | 0.3841 | 0.3626 | 0.078* | |
C12 | 0.2189 (10) | 0.3083 (8) | 0.2701 (5) | 0.055 (2) | |
H12 | 0.2065 | 0.2533 | 0.2884 | 0.066* | |
C13 | 0.1770 (8) | 0.3701 (6) | 0.0540 (4) | 0.0396 (17) | |
H13A | 0.1834 | 0.4080 | 0.0131 | 0.048* | |
H13B | 0.1233 | 0.4128 | 0.0949 | 0.048* | |
C14 | 0.1174 (8) | 0.3004 (5) | 0.0431 (4) | 0.0365 (16) | |
C15 | 0.0359 (9) | 0.3132 (7) | 0.0003 (4) | 0.047 (2) | |
H15 | 0.0122 | 0.3689 | −0.0235 | 0.056* | |
C16 | −0.0100 (8) | 0.2432 (7) | −0.0068 (4) | 0.050 (2) | |
H16 | −0.0625 | 0.2485 | −0.0379 | 0.060* | |
C17 | 0.0196 (9) | 0.1657 (7) | 0.0305 (4) | 0.0453 (19) | |
H17 | −0.0135 | 0.1176 | 0.0267 | 0.054* | |
C18 | 0.0975 (8) | 0.1589 (6) | 0.0734 (4) | 0.0407 (18) | |
H18 | 0.1159 | 0.1061 | 0.1005 | 0.049* | |
Cu2 | 0.78574 (9) | 1.03414 (6) | 0.22801 (5) | 0.0341 (2) | |
Br2 | 0.94552 (9) | 0.97310 (6) | 0.12441 (4) | 0.0507 (3) | |
N5 | 0.6517 (6) | 1.0824 (5) | 0.3189 (3) | 0.0366 (14) | |
N6 | 0.7077 (6) | 1.1724 (4) | 0.2059 (3) | 0.0346 (13) | |
N7 | 0.9054 (6) | 1.0078 (4) | 0.2935 (3) | 0.0345 (13) | |
N8 | 0.6826 (7) | 0.9480 (4) | 0.2270 (4) | 0.0428 (16) | |
C19 | 0.6282 (9) | 1.1832 (6) | 0.3303 (5) | 0.046 (2) | |
H19A | 0.6920 | 1.1906 | 0.3528 | 0.055* | |
H19B | 0.5424 | 1.2139 | 0.3615 | 0.055* | |
C20 | 0.6366 (7) | 1.2294 (5) | 0.2629 (4) | 0.0374 (17) | |
C21 | 0.5785 (8) | 1.3247 (6) | 0.2589 (5) | 0.047 (2) | |
H21 | 0.5261 | 1.3640 | 0.2990 | 0.056* | |
C22 | 0.5998 (9) | 1.3609 (6) | 0.1940 (5) | 0.051 (2) | |
H22 | 0.5631 | 1.4263 | 0.1899 | 0.061* | |
C23 | 0.6724 (9) | 1.3040 (6) | 0.1362 (5) | 0.048 (2) | |
H23 | 0.6865 | 1.3288 | 0.0920 | 0.058* | |
C24 | 0.7246 (8) | 1.2095 (6) | 0.1439 (5) | 0.0415 (18) | |
H24 | 0.7743 | 1.1691 | 0.1040 | 0.050* | |
C25 | 0.7049 (8) | 1.0265 (7) | 0.3737 (4) | 0.0457 (19) | |
H25A | 0.6898 | 0.9664 | 0.3753 | 0.055* | |
H25B | 0.6613 | 1.0611 | 0.4194 | 0.055* | |
C26 | 0.8459 (8) | 1.0079 (6) | 0.3590 (4) | 0.0407 (18) | |
C27 | 0.9092 (10) | 0.9863 (7) | 0.4114 (5) | 0.052 (2) | |
H27 | 0.8644 | 0.9841 | 0.4578 | 0.062* | |
C28 | 1.0400 (11) | 0.9678 (8) | 0.3942 (6) | 0.061 (3) | |
H28 | 1.0858 | 0.9550 | 0.4291 | 0.074* | |
C29 | 1.1022 (10) | 0.9683 (7) | 0.3262 (6) | 0.057 (2) | |
H29 | 1.1919 | 0.9542 | 0.3135 | 0.068* | |
C30 | 1.0333 (9) | 0.9894 (6) | 0.2762 (5) | 0.0443 (19) | |
H30 | 1.0761 | 0.9910 | 0.2293 | 0.053* | |
C31 | 0.5351 (8) | 1.0677 (6) | 0.3124 (5) | 0.048 (2) | |
H31A | 0.4885 | 1.1177 | 0.2860 | 0.057* | |
H31B | 0.4784 | 1.0701 | 0.3589 | 0.057* | |
C32 | 0.5716 (8) | 0.9739 (6) | 0.2755 (6) | 0.055 (3) | |
C33 | 0.4913 (10) | 0.9229 (8) | 0.2883 (10) | 0.093 (5) | |
H33 | 0.4125 | 0.9444 | 0.3224 | 0.112* | |
C34 | 0.5301 (13) | 0.8390 (9) | 0.2492 (12) | 0.128 (8) | |
H34 | 0.4785 | 0.8011 | 0.2567 | 0.154* | |
C35 | 0.6430 (12) | 0.8119 (7) | 0.2002 (9) | 0.085 (5) | |
H35 | 0.6709 | 0.7546 | 0.1733 | 0.102* | |
C36 | 0.7173 (11) | 0.8676 (6) | 0.1895 (6) | 0.058 (3) | |
H36 | 0.7951 | 0.8483 | 0.1545 | 0.069* | |
Cu3 | 0.78179 (9) | 0.55333 (7) | 0.25199 (4) | 0.0332 (2) | |
Br3 | 0.84691 (9) | 0.53090 (6) | 0.12962 (4) | 0.0474 (2) | |
N9 | 0.7248 (6) | 0.5733 (5) | 0.3575 (3) | 0.0336 (13) | |
C37 | 0.6067 (11) | 0.5541 (8) | 0.3805 (6) | 0.036 (3) | 0.672 (8) |
H37A | 0.5608 | 0.5841 | 0.4274 | 0.043* | 0.672 (8) |
H37B | 0.6266 | 0.4858 | 0.3830 | 0.043* | 0.672 (8) |
C38 | 0.5254 (6) | 0.5897 (6) | 0.3329 (3) | 0.040 (3) | 0.672 (8) |
C39 | 0.3929 (7) | 0.6198 (7) | 0.3517 (4) | 0.048 (3) | 0.672 (8) |
H39 | 0.3490 | 0.6207 | 0.3987 | 0.058* | 0.672 (8) |
C40 | 0.3247 (6) | 0.6484 (7) | 0.3016 (6) | 0.059 (4) | 0.672 (8) |
H40 | 0.2341 | 0.6690 | 0.3144 | 0.071* | 0.672 (8) |
C41 | 0.3889 (10) | 0.6470 (9) | 0.2328 (5) | 0.073 (9) | 0.672 (8) |
H41 | 0.3423 | 0.6666 | 0.1986 | 0.087* | 0.672 (8) |
C42 | 0.5214 (10) | 0.6170 (8) | 0.2140 (3) | 0.064 (11) | 0.672 (8) |
H42 | 0.5653 | 0.6160 | 0.1670 | 0.077* | 0.672 (8) |
N10 | 0.5897 (6) | 0.5883 (6) | 0.2641 (4) | 0.036 (2) | 0.672 (8) |
C43 | 0.7222 (10) | 0.6622 (8) | 0.3746 (6) | 0.033 (2) | 0.672 (8) |
H43A | 0.7308 | 0.6644 | 0.4226 | 0.040* | 0.672 (8) |
H43B | 0.6388 | 0.7092 | 0.3727 | 0.040* | 0.672 (8) |
C44 | 0.8253 (9) | 0.6864 (6) | 0.3276 (4) | 0.036 (3) | 0.672 (8) |
C45 | 0.8754 (10) | 0.7504 (6) | 0.3455 (5) | 0.047 (3) | 0.672 (8) |
H45 | 0.8435 | 0.7812 | 0.3904 | 0.056* | 0.672 (8) |
C46 | 0.9721 (10) | 0.7694 (7) | 0.2977 (7) | 0.049 (5) | 0.672 (8) |
H46 | 1.0064 | 0.8131 | 0.3099 | 0.059* | 0.672 (8) |
C47 | 1.0188 (10) | 0.7243 (10) | 0.2320 (6) | 0.043 (5) | 0.672 (8) |
H47 | 1.0849 | 0.7373 | 0.1993 | 0.052* | 0.672 (8) |
C48 | 0.9687 (12) | 0.6603 (10) | 0.2141 (4) | 0.043 (5) | 0.672 (8) |
H48 | 1.0005 | 0.6295 | 0.1691 | 0.052* | 0.672 (8) |
N11 | 0.8719 (11) | 0.6413 (7) | 0.2618 (5) | 0.038 (4) | 0.672 (8) |
C49 | 0.8310 (12) | 0.4950 (8) | 0.3817 (6) | 0.035 (2) | 0.672 (8) |
H49A | 0.9063 | 0.5142 | 0.3762 | 0.042* | 0.672 (8) |
H49B | 0.8000 | 0.4871 | 0.4315 | 0.042* | 0.672 (8) |
C50 | 0.8702 (8) | 0.4041 (4) | 0.3422 (3) | 0.036 (3) | 0.672 (8) |
C51 | 0.9133 (9) | 0.3163 (5) | 0.3678 (3) | 0.041 (3) | 0.672 (8) |
H51 | 0.9169 | 0.3109 | 0.4148 | 0.049* | 0.672 (8) |
C52 | 0.9512 (9) | 0.2362 (4) | 0.3246 (5) | 0.046 (3) | 0.672 (8) |
H52 | 0.9807 | 0.1762 | 0.3421 | 0.055* | 0.672 (8) |
C53 | 0.9460 (11) | 0.2441 (5) | 0.2558 (4) | 0.045 (4) | 0.672 (8) |
H53 | 0.9719 | 0.1894 | 0.2263 | 0.053* | 0.672 (8) |
C54 | 0.9028 (12) | 0.3319 (7) | 0.2302 (3) | 0.051 (5) | 0.672 (8) |
H54 | 0.8992 | 0.3373 | 0.1831 | 0.061* | 0.672 (8) |
N12 | 0.8649 (10) | 0.4120 (5) | 0.2734 (4) | 0.031 (2) | 0.672 (8) |
C37A | 0.5973 (18) | 0.6729 (13) | 0.3737 (10) | 0.023 (4)* | 0.328 (8) |
H37C | 0.5488 | 0.6781 | 0.4226 | 0.028* | 0.328 (8) |
H37D | 0.6252 | 0.7275 | 0.3653 | 0.028* | 0.328 (8) |
C38A | 0.5180 (11) | 0.6709 (10) | 0.3282 (6) | 0.025 (4)* | 0.328 (8) |
C39A | 0.3857 (11) | 0.7107 (10) | 0.3429 (6) | 0.040 (6)* | 0.328 (8) |
H39A | 0.3389 | 0.7423 | 0.3867 | 0.048* | 0.328 (8) |
C40A | 0.3221 (9) | 0.7041 (12) | 0.2935 (7) | 0.030 (5)* | 0.328 (8) |
H40A | 0.2317 | 0.7313 | 0.3036 | 0.036* | 0.328 (8) |
C41A | 0.3907 (12) | 0.6578 (13) | 0.2294 (6) | 0.026 (7)* | 0.328 (8) |
H41A | 0.3472 | 0.6534 | 0.1957 | 0.031* | 0.328 (8) |
C42A | 0.5229 (12) | 0.6180 (10) | 0.2147 (5) | 0.012 (8)* | 0.328 (8) |
H42A | 0.5698 | 0.5864 | 0.1709 | 0.015* | 0.328 (8) |
N10A | 0.5866 (9) | 0.6246 (8) | 0.2641 (6) | 0.017 (4)* | 0.328 (8) |
C43A | 0.8177 (18) | 0.6049 (14) | 0.3841 (10) | 0.023 (4)* | 0.328 (8) |
H43C | 0.7719 | 0.6422 | 0.4285 | 0.028* | 0.328 (8) |
H43D | 0.8860 | 0.5489 | 0.3934 | 0.028* | 0.328 (8) |
C44A | 0.8751 (18) | 0.6595 (12) | 0.3373 (8) | 0.032 (6)* | 0.328 (8) |
C45A | 0.9284 (19) | 0.7224 (13) | 0.3536 (7) | 0.026 (5)* | 0.328 (8) |
H45A | 0.9212 | 0.7376 | 0.4006 | 0.031* | 0.328 (8) |
C46A | 0.992 (2) | 0.7630 (15) | 0.3010 (11) | 0.041 (9)* | 0.328 (8) |
H46A | 1.0286 | 0.8060 | 0.3122 | 0.049* | 0.328 (8) |
C47A | 1.003 (2) | 0.7407 (19) | 0.2323 (9) | 0.031 (8)* | 0.328 (8) |
H47A | 1.0463 | 0.7685 | 0.1964 | 0.037* | 0.328 (8) |
C48A | 0.949 (3) | 0.6778 (18) | 0.2160 (7) | 0.019 (6)* | 0.328 (8) |
H48A | 0.9565 | 0.6626 | 0.1690 | 0.023* | 0.328 (8) |
N11A | 0.886 (2) | 0.6372 (13) | 0.2685 (10) | 0.016 (6)* | 0.328 (8) |
C49A | 0.6874 (19) | 0.5069 (14) | 0.3899 (10) | 0.023 (4)* | 0.328 (8) |
H49C | 0.5988 | 0.5162 | 0.3885 | 0.028* | 0.328 (8) |
H49D | 0.6915 | 0.5074 | 0.4389 | 0.028* | 0.328 (8) |
C50A | 0.7774 (15) | 0.4172 (9) | 0.3521 (7) | 0.028 (4)* | 0.328 (8) |
C51A | 0.8117 (16) | 0.3309 (10) | 0.3808 (6) | 0.042 (6)* | 0.328 (8) |
H51A | 0.7801 | 0.3263 | 0.4289 | 0.051* | 0.328 (8) |
C52A | 0.8923 (17) | 0.2511 (8) | 0.3392 (8) | 0.040 (7)* | 0.328 (8) |
H52A | 0.9157 | 0.1920 | 0.3588 | 0.048* | 0.328 (8) |
C53A | 0.9385 (18) | 0.2577 (10) | 0.2688 (8) | 0.027 (6)* | 0.328 (8) |
H53A | 0.9935 | 0.2031 | 0.2403 | 0.032* | 0.328 (8) |
C54A | 0.9041 (17) | 0.3441 (13) | 0.2401 (6) | 0.009 (4)* | 0.328 (8) |
H54A | 0.9357 | 0.3486 | 0.1920 | 0.011* | 0.328 (8) |
N12A | 0.8236 (15) | 0.4238 (10) | 0.2818 (7) | 0.027 (6)* | 0.328 (8) |
Br4 | 0.2753 (9) | 0.6342 (2) | 0.06977 (13) | 0.0424 (9) | 0.80 (4) |
Br4A | 0.320 (5) | 0.626 (2) | 0.0748 (10) | 0.046 (6) | 0.20 (4) |
Br5 | 0.9243 (4) | 0.4418 (2) | 0.53149 (17) | 0.1024 (11) | 0.5 |
Br5A | 0.66590 (18) | 0.18484 (14) | 0.53556 (10) | 0.0538 (5) | 0.5 |
Br6A | 0.6049 (11) | 0.0709 (6) | 0.5606 (3) | 0.083 (4) | 0.136 (3) |
Br6B | 0.3821 (5) | 0.4517 (7) | 0.4322 (2) | 0.085 (3) | 0.171 (3) |
Br6C | 0.8053 (6) | −0.1392 (5) | 0.5725 (4) | 0.059 (2) | 0.167 (3) |
Br6D | 0.7729 (6) | −0.1886 (7) | 0.5463 (3) | 0.090 (3) | 0.198 (3) |
Br6E | 0.4331 (9) | 0.1069 (7) | 0.5323 (4) | 0.053 (3) | 0.107 (3) |
Br6F | 0.5711 (7) | 0.5148 (6) | 0.0703 (4) | 0.051 (2) | 0.125 (3) |
Br6G | 1.0726 (13) | 0.7636 (11) | 0.4667 (8) | 0.078 (4) | 0.096 (3) |