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. 2021 Dec 2;6(Pt 12):x211259. doi: 10.1107/S2414314621012591
x y z Uiso*/Ueq
C1 0.9475 (5) 0.2043 (4) 0.3616 (4) 0.0200 (12)
C2 0.8727 (5) 0.2354 (4) 0.3038 (4) 0.0182 (11)
H2 0.8617 0.1993 0.256 0.022*
C3 0.8146 (5) 0.3197 (4) 0.3169 (4) 0.0223 (13)
H3 0.7666 0.3407 0.2766 0.027*
C4 0.8250 (5) 0.3741 (4) 0.3878 (4) 0.0228 (13)
C5 0.8988 (5) 0.3408 (4) 0.4470 (4) 0.0211 (12)
H5 0.908 0.376 0.4954 0.025*
C6 0.9574 (5) 0.2576 (4) 0.4346 (4) 0.0205 (12)
H6 1.0045 0.2361 0.4752 0.025*
C7 1.0125 (5) 0.3287 (4) 0.1271 (3) 0.0172 (11)
C8 1.1043 (5) 0.3261 (4) 0.0816 (4) 0.0222 (12)
H8 1.1598 0.3723 0.0913 0.027*
C9 1.1166 (6) 0.2571 (5) 0.0220 (4) 0.0274 (14)
H9 1.1793 0.2574 −0.0092 0.033*
C10 1.0370 (6) 0.1878 (5) 0.0083 (4) 0.0271 (14)
C11 0.9439 (6) 0.1888 (5) 0.0538 (4) 0.0260 (14)
H11 0.8895 0.1413 0.0451 0.031*
C12 0.9318 (5) 0.2589 (5) 0.1109 (4) 0.0219 (12)
H12 0.8674 0.2604 0.1402 0.026*
C13 0.8761 (5) 0.4836 (4) 0.1781 (4) 0.0186 (11)
C14 0.8191 (5) 0.4697 (4) 0.1067 (4) 0.0210 (12)
H14 0.8367 0.418 0.0722 0.025*
C15 0.7368 (6) 0.5309 (5) 0.0856 (4) 0.0258 (13)
H15 0.6986 0.5211 0.0368 0.031*
C16 0.7102 (5) 0.6067 (4) 0.1358 (4) 0.0240 (13)
C17 0.7668 (5) 0.6216 (4) 0.2071 (4) 0.0238 (13)
H17 0.7493 0.6736 0.2413 0.029*
C18 0.8488 (5) 0.5601 (5) 0.2276 (4) 0.0226 (12)
H18 0.8871 0.5703 0.2763 0.027*
C19 1.0993 (5) 0.5078 (4) 0.1843 (4) 0.0203 (12)
C20 1.0782 (5) 0.5693 (5) 0.1217 (4) 0.0232 (13)
H20 1.0116 0.5632 0.0933 0.028*
C21 1.1521 (5) 0.6388 (4) 0.1003 (4) 0.0222 (12)
H21 1.1359 0.6796 0.0579 0.027*
C22 1.2496 (5) 0.6478 (4) 0.1415 (4) 0.0215 (12)
C23 1.2724 (5) 0.5878 (5) 0.2036 (4) 0.0230 (13)
H23 1.3393 0.5941 0.2317 0.028*
C24 1.1978 (5) 0.5184 (5) 0.2251 (4) 0.0231 (12)
H24 1.2141 0.478 0.2679 0.028*
C25 0.7616 (6) 0.4622 (5) 0.4029 (5) 0.0322 (16)
H25A 0.7462 0.4932 0.3527 0.048*
H25B 0.8032 0.506 0.438 0.048*
H25C 0.6936 0.4453 0.4278 0.048*
C26 1.0125 (5) 0.1142 (4) 0.3513 (4) 0.0207 (12)
H26 1.0865 0.1269 0.3739 0.025*
C27 0.9588 (6) 0.0383 (5) 0.4007 (4) 0.0280 (14)
H27A 0.9638 0.0577 0.4567 0.042*
H27B 0.9954 −0.0227 0.3927 0.042*
H27C 0.8828 0.0312 0.3844 0.042*
C28 1.0233 (6) 0.0813 (5) 0.2656 (4) 0.0278 (14)
H28A 0.9523 0.0624 0.2437 0.042*
H28B 1.0719 0.0268 0.2628 0.042*
H28C 1.0528 0.1336 0.235 0.042*
C29 1.1271 (9) 0.1161 (7) −0.0998 (5) 0.049 (2)
H29A 1.1253 0.1741 −0.1309 0.073*
H29B 1.1218 0.06 −0.1354 0.073*
H29C 1.1949 0.1144 −0.0692 0.073*
C30 0.5940 (7) 0.7367 (5) 0.1615 (6) 0.0390 (19)
H30A 0.5683 0.7091 0.2103 0.058*
H30B 0.5354 0.7718 0.1362 0.058*
H30C 0.6545 0.7804 0.1739 0.058*
C31 1.3045 (6) 0.7780 (5) 0.0639 (5) 0.0304 (15)
H31A 1.2944 0.7418 0.014 0.046*
H31B 1.3646 0.8233 0.0594 0.046*
H31C 1.2385 0.813 0.0757 0.046*
C32 0.4449 (5) 0.2814 (4) 0.1359 (4) 0.0190 (12)
C33 0.3718 (5) 0.2540 (4) 0.1934 (4) 0.0183 (11)
H33 0.3641 0.292 0.2402 0.022*
C34 0.3089 (5) 0.1683 (4) 0.1812 (4) 0.0210 (12)
H34 0.2632 0.148 0.2221 0.025*
C35 0.3126 (5) 0.1135 (4) 0.1110 (4) 0.0212 (12)
C36 0.3841 (5) 0.1456 (5) 0.0516 (4) 0.0226 (12)
H36 0.3881 0.1106 0.003 0.027*
C37 0.4476 (5) 0.2269 (5) 0.0639 (4) 0.0214 (12)
H37 0.494 0.2467 0.0233 0.026*
C38 0.5152 (5) 0.1593 (4) 0.3719 (3) 0.0185 (11)
C39 0.6095 (6) 0.1654 (5) 0.4173 (4) 0.0250 (13)
H39 0.6641 0.1195 0.4087 0.03*
C40 0.6268 (6) 0.2363 (5) 0.4749 (4) 0.0281 (14)
H40 0.6913 0.2376 0.5062 0.034*
C41 0.5486 (7) 0.3059 (5) 0.4864 (4) 0.0299 (15)
C42 0.4540 (6) 0.3013 (5) 0.4414 (4) 0.0280 (14)
H42 0.4006 0.3485 0.4492 0.034*
C43 0.4362 (5) 0.2290 (4) 0.3853 (3) 0.0214 (12)
H43 0.3703 0.2263 0.3557 0.026*
C44 0.5937 (5) −0.0197 (4) 0.3173 (4) 0.0189 (11)
C45 0.5752 (5) −0.0781 (5) 0.3822 (4) 0.0228 (13)
H45 0.5114 −0.0699 0.4116 0.027*
C46 0.6487 (5) −0.1481 (5) 0.4044 (4) 0.0235 (13)
H46 0.6348 −0.1869 0.4483 0.028*
C47 0.7417 (5) −0.1600 (4) 0.3618 (4) 0.0220 (12)
C48 0.7613 (5) −0.1022 (5) 0.2979 (4) 0.0238 (13)
H48 0.8256 −0.1102 0.2692 0.029*
C49 0.6883 (5) −0.0329 (4) 0.2755 (4) 0.0209 (12)
H49 0.7029 0.0057 0.2316 0.025*
C50 0.3715 (5) 0.0036 (4) 0.3202 (4) 0.0200 (12)
C51 0.3168 (5) 0.0175 (5) 0.3909 (4) 0.0221 (12)
H51 0.3372 0.0691 0.4257 0.027*
C52 0.2334 (5) −0.0431 (5) 0.4106 (4) 0.0255 (13)
H52 0.1972 −0.0331 0.4589 0.031*
C53 0.2024 (5) −0.1183 (5) 0.3603 (4) 0.0252 (14)
C54 0.2562 (5) −0.1337 (4) 0.2897 (4) 0.0236 (13)
H54 0.2357 −0.1855 0.2551 0.028*
C55 0.3400 (5) −0.0729 (5) 0.2706 (4) 0.0226 (12)
H55 0.3767 −0.0836 0.2225 0.027*
C56 0.2434 (6) 0.0267 (5) 0.0959 (5) 0.0296 (15)
H56A 0.2352 −0.0074 0.1452 0.044*
H56B 0.2772 −0.0151 0.0566 0.044*
H56C 0.1723 0.0459 0.0759 0.044*
C57 0.5140 (6) 0.3707 (4) 0.1460 (4) 0.0242 (13)
H57 0.5865 0.3565 0.1241 0.029*
C58 0.4621 (6) 0.4480 (5) 0.0951 (4) 0.0269 (14)
H58A 0.4603 0.4265 0.0396 0.04*
H58B 0.5046 0.5072 0.1009 0.04*
H58C 0.3884 0.4595 0.1126 0.04*
C59 0.5305 (6) 0.4050 (5) 0.2319 (4) 0.0297 (15)
H59A 0.4615 0.4258 0.2531 0.045*
H59B 0.5821 0.4584 0.2344 0.045*
H59C 0.5585 0.3526 0.2633 0.045*
C60 0.6452 (9) 0.3841 (7) 0.5933 (6) 0.053 (2)
H60A 0.6483 0.3251 0.6231 0.079*
H60B 0.6376 0.4386 0.63 0.079*
H60C 0.7117 0.3915 0.5637 0.079*
C61 0.7966 (6) −0.2890 (5) 0.4415 (5) 0.0300 (15)
H61A 0.7958 −0.2524 0.4916 0.045*
H61B 0.8528 −0.3374 0.4442 0.045*
H61C 0.7263 −0.3202 0.432 0.045*
C62 0.0789 (7) −0.2475 (5) 0.3309 (6) 0.041 (2)
H62A 0.0605 −0.2194 0.28 0.062*
H62B 0.0144 −0.277 0.3526 0.062*
H62C 0.1342 −0.2961 0.3233 0.062*
P1 0.99715 (12) 0.41789 (10) 0.20650 (9) 0.0166 (3)
P2 0.49275 (13) 0.06929 (10) 0.29344 (9) 0.0169 (3)
Cl1 1.17183 (12) 0.30968 (11) 0.32444 (10) 0.0246 (3)
Cl2 1.04584 (14) 0.50981 (11) 0.38312 (9) 0.0242 (3)
Cl3 0.66582 (12) 0.17348 (11) 0.17376 (10) 0.0254 (3)
Cl4 0.52593 (13) −0.02586 (10) 0.11852 (8) 0.0211 (3)
Ru1 0.98521 (4) 0.35528 (3) 0.33430 (3) 0.01596 (11)
Ru2 0.47608 (4) 0.13050 (3) 0.16486 (3) 0.01558 (11)
O1 1.0393 (5) 0.1160 (4) −0.0478 (3) 0.0378 (13)
O2 0.6284 (4) 0.6629 (3) 0.1096 (3) 0.0314 (11)
O3 1.3276 (4) 0.7138 (3) 0.1262 (3) 0.0269 (10)
O4 0.5567 (6) 0.3797 (4) 0.5406 (3) 0.0430 (14)
O5 0.8184 (4) −0.2262 (3) 0.3785 (3) 0.0266 (10)
O6 0.1193 (4) −0.1746 (3) 0.3846 (3) 0.0321 (12)