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. 2021 Sep 14;77(Pt 10):1014–1018. doi: 10.1107/S2056989021009270
x y z Uiso*/Ueq Occ. (<1)
Re1 0.24123 (2) 0.64550 (2) 0.00757 (2) 0.01933 (4)
Re2 0.12119 (2) 0.77460 (2) −0.02794 (2) 0.01862 (4)
O1 0.26345 (18) 0.6591 (2) 0.17414 (18) 0.0402 (8)
O2 0.33004 (14) 0.4665 (2) 0.04457 (16) 0.0282 (6)
O3 0.21798 (18) 0.6155 (2) −0.15832 (16) 0.0395 (8)
O4 0.12446 (17) 0.5083 (3) −0.0062 (3) 0.0723 (15)
O5 0.14525 (17) 0.7926 (3) 0.13868 (17) 0.0467 (9)
O6 0.02877 (15) 0.9489 (2) −0.05934 (19) 0.0360 (7)
O7 0.09872 (16) 0.7518 (2) −0.19407 (16) 0.0298 (6)
O8 0.00308 (15) 0.6418 (2) −0.03953 (18) 0.0344 (7)
C1 0.2553 (2) 0.6594 (3) 0.1126 (2) 0.0259 (8)
C2 0.30013 (19) 0.5380 (3) 0.0300 (2) 0.0222 (7)
C3 0.2273 (2) 0.6311 (3) −0.0977 (2) 0.0265 (8)
C4 0.1656 (2) 0.5633 (3) −0.0026 (3) 0.0436 (13)
C5 0.1390 (2) 0.7867 (3) 0.0783 (2) 0.0284 (8)
C6 0.06388 (19) 0.8834 (3) −0.0472 (2) 0.0265 (8)
C7 0.10950 (19) 0.7595 (3) −0.1328 (2) 0.0203 (7)
C8 0.0477 (2) 0.6912 (3) −0.0359 (2) 0.0240 (7)
Pd1 0.0000 0.73266 (3) 0.2500 0.01708 (8)
N1 0.01104 (15) 0.5294 (2) 0.20006 (16) 0.0208 (6)
N2 0.08671 (16) 0.7599 (2) 0.40944 (16) 0.0207 (6)
N3 0.14126 (16) 0.6837 (3) 0.35200 (18) 0.0264 (7)
C9 0.0000 0.5885 (3) 0.2500 0.0163 (9)
C10 0.0072 (2) 0.4355 (3) 0.2188 (2) 0.0291 (8)
H10 0.0135 0.3810 0.1927 0.035*
C11 0.0244 (2) 0.5602 (3) 0.1342 (2) 0.0280 (8)
H11A −0.0169 0.5553 0.0921 0.042*
H11B 0.0591 0.5194 0.1264 0.042*
H11C 0.0399 0.6266 0.1400 0.042*
C12 0.08194 (18) 0.7269 (3) 0.34247 (19) 0.0197 (7)
C13 0.1480 (2) 0.7374 (3) 0.4598 (2) 0.0272 (8)
H13 0.1630 0.7529 0.5102 0.033*
C14 0.1825 (2) 0.6895 (3) 0.4242 (2) 0.0306 (9)
H14 0.2265 0.6643 0.4445 0.037*
C15 0.0357 (2) 0.8150 (3) 0.4261 (2) 0.0263 (8)
H15A 0.0515 0.8807 0.4381 0.040*
H15B 0.0265 0.7864 0.4678 0.040*
H15C −0.0055 0.8154 0.3837 0.040*
C16 0.1617 (2) 0.6371 (4) 0.2951 (3) 0.0372 (11)
H16A 0.1578 0.5677 0.2988 0.056*
H16B 0.2084 0.6538 0.3015 0.056*
H16C 0.1327 0.6587 0.2471 0.056*
N4 −0.0689 (5) 0.9322 (6) 0.2333 (5) 0.0253 (17) 0.5
N5 0.0364 (4) 0.9444 (6) 0.2548 (5) 0.0250 (16) 0.5
C17 −0.0127 (4) 0.8789 (5) 0.2461 (10) 0.0184 (18) 0.5
C18 −0.0558 (5) 1.0282 (6) 0.2331 (5) 0.038 (2) 0.5
H18 −0.0875 1.0788 0.2239 0.045* 0.5
C19 0.0112 (8) 1.0359 (6) 0.2485 (19) 0.037 (4) 0.5
H19 0.0361 1.0935 0.2541 0.044* 0.5
C20 −0.1373 (5) 0.8957 (8) 0.2173 (6) 0.034 (2) 0.5
H20A −0.1550 0.8755 0.1662 0.051* 0.5
H20B −0.1659 0.9462 0.2261 0.051* 0.5
H20C −0.1367 0.8411 0.2491 0.051* 0.5
C21 0.1067 (6) 0.9243 (7) 0.2723 (6) 0.030 (2) 0.5
H21A 0.1261 0.9091 0.3243 0.045* 0.5
H21B 0.1295 0.9803 0.2612 0.045* 0.5
H21C 0.1126 0.8698 0.2433 0.045* 0.5
O9 0.3252 (14) 0.7269 (9) 0.3616 (17) 0.034 (3) 0.625 (15)
C23 0.3548 (9) 0.5629 (10) 0.3719 (8) 0.038 (3) 0.625 (15)
H23A 0.3132 0.5457 0.3330 0.057* 0.625 (15)
H23B 0.3473 0.5604 0.4191 0.057* 0.625 (15)
H23C 0.3903 0.5177 0.3721 0.057* 0.625 (15)
C22 0.3752 (7) 0.6610 (9) 0.3592 (8) 0.027 (3) 0.625 (15)
H22A 0.4184 0.6774 0.3970 0.033* 0.625 (15)
H22B 0.3815 0.6642 0.3110 0.033* 0.625 (15)
C24 0.3390 (5) 0.8233 (8) 0.3464 (6) 0.032 (2) 0.625 (15)
H24A 0.3523 0.8250 0.3021 0.038* 0.625 (15)
H24B 0.3766 0.8490 0.3877 0.038* 0.625 (15)
C25 0.2780 (5) 0.8827 (7) 0.3352 (5) 0.045 (2) 0.625 (15)
H25A 0.2418 0.8594 0.2924 0.068* 0.625 (15)
H25B 0.2881 0.9493 0.3274 0.068* 0.625 (15)
H25C 0.2639 0.8784 0.3783 0.068* 0.625 (15)
O9A 0.333 (3) 0.7156 (16) 0.371 (3) 0.033 (6) 0.375 (15)
C22A 0.3655 (13) 0.6404 (13) 0.3477 (13) 0.029 (5) 0.375 (15)
H22C 0.4123 0.6592 0.3540 0.035* 0.375 (15)
H22D 0.3422 0.6280 0.2952 0.035* 0.375 (15)
C24A 0.3289 (11) 0.8017 (10) 0.3296 (9) 0.027 (4) 0.375 (15)
H24C 0.2916 0.7966 0.2827 0.032* 0.375 (15)
H24D 0.3712 0.8108 0.3188 0.032* 0.375 (15)
C23A 0.3655 (13) 0.5520 (12) 0.3901 (11) 0.020 (3) 0.375 (15)
H23D 0.3939 0.5037 0.3783 0.030* 0.375 (15)
H23E 0.3195 0.5277 0.3776 0.030* 0.375 (15)
H23F 0.3831 0.5665 0.4424 0.030* 0.375 (15)
C25A 0.3175 (8) 0.8841 (9) 0.3715 (8) 0.037 (4) 0.375 (15)
H25D 0.3118 0.9421 0.3419 0.056* 0.375 (15)
H25E 0.3562 0.8918 0.4161 0.056* 0.375 (15)
H25F 0.2770 0.8731 0.3844 0.056* 0.375 (15)