x	y	z	Uiso*/Ueq	Occ. (<1)
Cl1A	0.27801 (5)	0.17454 (13)	0.13432 (7)	0.0684 (4)
S1A	0.46207 (4)	0.58226 (11)	0.26409 (5)	0.0415 (3)
O1A	0.43655 (13)	0.6836 (3)	0.29041 (14)	0.0512 (8)
O2A	0.50670 (12)	0.5209 (3)	0.31975 (14)	0.0578 (9)
O3A	0.47678 (12)	0.6192 (3)	0.20454 (14)	0.0538 (8)
C23A	0.32927 (17)	0.2876 (4)	0.17242 (19)	0.0404 (10)
C24A	0.38262 (17)	0.2482 (4)	0.2059 (2)	0.0411 (10)
H24A	0.3915	0.1625	0.2090	0.049*
C25A	0.42288 (17)	0.3380 (4)	0.23497 (18)	0.0388 (9)
H25A	0.4594	0.3127	0.2578	0.047*
C26A	0.40971 (14)	0.4651 (4)	0.23066 (16)	0.0311 (8)
C27A	0.35560 (17)	0.5029 (4)	0.1966 (2)	0.0415 (10)
H27A	0.3467	0.5886	0.1933	0.050*
C28A	0.31469 (17)	0.4142 (5)	0.1674 (2)	0.0483 (11)
H28A	0.2780	0.4389	0.1447	0.058*
N1A	0.45312 (13)	0.3584 (3)	0.01622 (15)	0.0406 (8)
N2A	0.7161 (2)	−0.2368 (5)	0.1056 (2)	0.0799 (15)
C1A	0.41975 (15)	0.4623 (4)	−0.01354 (19)	0.0402 (10)
C2A	0.39663 (18)	0.5404 (5)	0.0243 (2)	0.0529 (12)
H2AA	0.4035	0.5240	0.0716	0.064*
C3A	0.3643 (2)	0.6400 (5)	−0.0077 (3)	0.0632 (13)
H3AA	0.3492	0.6909	0.0183	0.076*
C4A	0.35306 (19)	0.6681 (5)	−0.0783 (3)	0.0570 (12)
H4AA	0.3298	0.7354	−0.0995	0.068*
C5A	0.37609 (17)	0.5973 (5)	−0.1160 (2)	0.0520 (12)
H5AA	0.3695	0.6179	−0.1627	0.062*
C6A	0.41001 (16)	0.4924 (4)	−0.0853 (2)	0.0443 (10)
C7A	0.43683 (17)	0.4199 (5)	−0.12117 (19)	0.0489 (11)
H7AA	0.4310	0.4386	−0.1680	0.059*
C8A	0.47081 (18)	0.3236 (5)	−0.0897 (2)	0.0489 (11)
H8AA	0.4885	0.2782	−0.1148	0.059*
C9A	0.48013 (15)	0.2900 (4)	−0.01798 (18)	0.0388 (9)
C10A	0.51864 (16)	0.1924 (4)	0.01698 (19)	0.0412 (10)
H10A	0.5250	0.1775	0.0643	0.049*
C11A	0.54617 (16)	0.1210 (4)	−0.01445 (19)	0.0435 (10)
H11A	0.5367	0.1329	−0.0626	0.052*
C12A	0.58865 (16)	0.0282 (4)	0.01772 (18)	0.0403 (10)
C13A	0.61718 (17)	−0.0274 (4)	−0.02134 (19)	0.0460 (11)
H13A	0.6074	−0.0054	−0.0685	0.055*
C14A	0.65862 (19)	−0.1123 (5)	0.0065 (2)	0.0515 (12)
H14A	0.6770	−0.1450	−0.0217	0.062*
C15A	0.67463 (19)	−0.1524 (5)	0.0774 (2)	0.0515 (11)
C16A	0.64536 (18)	−0.0960 (4)	0.1171 (2)	0.0488 (11)
H16A	0.6543	−0.1190	0.1640	0.059*
C17A	0.60460 (16)	−0.0093 (4)	0.08862 (19)	0.0443 (10)
H17A	0.5868	0.0261	0.1167	0.053*
C18A	0.7320 (2)	−0.2810 (5)	0.1780 (2)	0.0714 (15)
H18A	0.7491	−0.3639	0.1819	0.086*
H18B	0.6990	−0.2901	0.1899	0.086*
C19A	0.7719 (2)	−0.1921 (6)	0.2300 (2)	0.0733 (16)
H19A	0.7793	−0.2224	0.2770	0.110*
H19B	0.7558	−0.1091	0.2251	0.110*
H19C	0.8059	−0.1882	0.2209	0.110*
C20A	0.7593 (5)	−0.2587 (10)	0.0703 (5)	0.056 (3)	0.66 (2)
H20A	0.7613	−0.1855	0.0424	0.067*	0.66 (2)
H20B	0.7957	−0.2733	0.1055	0.067*	0.66 (2)
C21A	0.7402 (4)	−0.3732 (10)	0.0241 (7)	0.075 (4)	0.66 (2)
H21A	0.7679	−0.3966	0.0050	0.113*	0.66 (2)
H21B	0.7061	−0.3541	−0.0137	0.113*	0.66 (2)
H21C	0.7343	−0.4422	0.0514	0.113*	0.66 (2)
C20X	0.7305 (7)	−0.3315 (18)	0.0610 (10)	0.049 (6)	0.34 (2)
H20C	0.7008	−0.3424	0.0159	0.059*	0.34 (2)
H20D	0.7401	−0.4128	0.0844	0.059*	0.34 (2)
C21X	0.7817 (9)	−0.265 (2)	0.0534 (10)	0.057 (5)	0.34 (2)
H21D	0.7937	−0.3111	0.0209	0.086*	0.34 (2)
H21E	0.8111	−0.2615	0.0984	0.086*	0.34 (2)
H21F	0.7718	−0.1801	0.0361	0.086*	0.34 (2)
C22A	0.45767 (19)	0.3216 (5)	0.0879 (2)	0.0559 (13)
H22A	0.4675	0.2336	0.0953	0.084*
H22B	0.4227	0.3352	0.0936	0.084*
H22C	0.4857	0.3719	0.1216	0.084*
Cl1B	0.22680 (5)	0.59222 (12)	0.37098 (6)	0.0612 (3)
S1B	0.04143 (5)	1.00755 (13)	0.30263 (6)	0.0579 (3)
O1B	−0.00922 (17)	0.9418 (5)	0.3027 (2)	0.0866 (18)	0.893 (7)
O2B	0.0603 (2)	1.0986 (4)	0.35813 (19)	0.0867 (19)	0.893 (7)
O3B	0.03461 (16)	1.0545 (4)	0.23477 (17)	0.0595 (13)	0.893 (7)
O1Y	0.0265 (16)	1.006 (4)	0.359 (2)	0.075 (11)*	0.107 (7)
O2Y	0.075 (2)	1.122 (5)	0.278 (3)	0.113 (17)*	0.107 (7)
O3Y	0.0062 (12)	0.977 (3)	0.2366 (14)	0.048 (9)*	0.107 (7)
C23B	0.17478 (17)	0.7065 (4)	0.35240 (19)	0.0402 (10)
C24B	0.18873 (19)	0.8286 (5)	0.3746 (2)	0.0515 (11)
H24B	0.2254	0.8500	0.3997	0.062*
C25B	0.14773 (19)	0.9191 (4)	0.3592 (2)	0.0501 (11)
H25B	0.1570	1.0021	0.3741	0.060*
C26B	0.09301 (17)	0.8887 (4)	0.32205 (19)	0.0409 (10)
C27B	0.08004 (18)	0.7646 (4)	0.3010 (2)	0.0474 (11)
H27B	0.0433	0.7425	0.2763	0.057*
C28B	0.12075 (18)	0.6726 (4)	0.3161 (2)	0.0449 (10)
H28B	0.1117	0.5892	0.3018	0.054*
N1B	1.03757 (14)	0.8261 (4)	1.05282 (18)	0.0477 (9)
N2B	0.7638 (2)	0.2637 (6)	0.8629 (2)	0.100 (2)
C1B	1.07121 (16)	0.9334 (4)	1.0564 (2)	0.0478 (11)
C2B	1.0951 (2)	1.0019 (5)	1.1184 (3)	0.0644 (14)
H2BA	1.0896	0.9767	1.1592	0.077*
C3B	1.1261 (2)	1.1042 (6)	1.1192 (3)	0.0761 (16)
H3BA	1.1421	1.1485	1.1611	0.091*
C4B	1.1352 (2)	1.1459 (5)	1.0598 (4)	0.0747 (16)
H4BA	1.1571	1.2170	1.0623	0.090*
C5B	1.1124 (2)	1.0837 (5)	0.9981 (3)	0.0654 (14)
H5BA	1.1185	1.1117	0.9581	0.079*
C6B	1.07887 (18)	0.9748 (5)	0.9949 (3)	0.0537 (12)
C7B	1.0522 (2)	0.9091 (5)	0.9319 (3)	0.0593 (13)
H7BA	1.0571	0.9355	0.8909	0.071*
C8B	1.01959 (19)	0.8085 (4)	0.9299 (2)	0.0533 (12)
H8BA	1.0021	0.7671	0.8873	0.064*
C9B	1.01126 (17)	0.7638 (4)	0.9921 (2)	0.0426 (10)
C10B	0.97260 (17)	0.6636 (4)	0.9875 (2)	0.0447 (10)
H10B	0.9677	0.6381	1.0287	0.054*
C11B	0.94348 (18)	0.6051 (4)	0.9283 (2)	0.0486 (11)
H11B	0.9526	0.6256	0.8893	0.058*
C12B	0.89936 (17)	0.5137 (4)	0.9161 (2)	0.0441 (10)
C13B	0.8711 (2)	0.4738 (5)	0.8474 (2)	0.0578 (13)
H13B	0.8823	0.5046	0.8118	0.069*
C14B	0.82772 (19)	0.3919 (5)	0.8300 (2)	0.0562 (13)
H14B	0.8104	0.3683	0.7832	0.067*
C15B	0.8085 (2)	0.3420 (5)	0.8811 (2)	0.0624 (14)
C16B	0.8378 (2)	0.3800 (6)	0.9517 (2)	0.0713 (16)
H16B	0.8274	0.3478	0.9878	0.086*
C17B	0.88144 (19)	0.4641 (5)	0.9675 (2)	0.0527 (12)
H17B	0.8994	0.4884	1.0141	0.063*
C18B	0.7377 (4)	0.2303 (11)	0.9135 (6)	0.039 (4)	0.50 (2)
H18C	0.6995	0.2045	0.8896	0.047*	0.50 (2)
H18D	0.7385	0.3013	0.9441	0.047*	0.50 (2)
C19B	0.7729 (7)	0.1191 (16)	0.9558 (7)	0.059 (4)	0.50 (2)
H19D	0.7571	0.0886	0.9890	0.089*	0.50 (2)
H19E	0.8101	0.1476	0.9806	0.089*	0.50 (2)
H19F	0.7734	0.0519	0.9242	0.089*	0.50 (2)
C18Y	0.7654 (8)	0.1500 (17)	0.9252 (11)	0.073 (5)	0.50 (2)
H18E	0.7575	0.0654	0.9055	0.087*	0.50 (2)
H18F	0.7998	0.1505	0.9655	0.087*	0.50 (2)
C19Y	0.7197 (6)	0.2047 (14)	0.9404 (7)	0.081 (5)	0.50 (2)
H19G	0.7132	0.1565	0.9768	0.122*	0.50 (2)
H19H	0.6870	0.2033	0.8987	0.122*	0.50 (2)
H19I	0.7284	0.2906	0.9558	0.122*	0.50 (2)
C20B	0.7343 (2)	0.2220 (6)	0.7893 (2)	0.0650 (14)
H20E	0.7304	0.2936	0.7580	0.078*
H20F	0.6974	0.1936	0.7845	0.078*
C21B	0.7635 (2)	0.1176 (6)	0.7675 (3)	0.0732 (15)
H21G	0.7438	0.0970	0.7190	0.110*
H21H	0.7652	0.0443	0.7961	0.110*
H21I	0.8005	0.1442	0.7733	0.110*
C22B	1.0325 (2)	0.7835 (5)	1.1179 (2)	0.0666 (14)
H22D	1.0187	0.6982	1.1123	0.100*
H22E	1.0071	0.8377	1.1296	0.100*
H22F	1.0681	0.7865	1.1550	0.100*
O1WA	0.40302 (13)	0.9141 (3)	0.21471 (18)	0.0667 (9)
H1WB	0.9111	0.8460	0.2208	0.100*
H2WB	0.9173	0.7813	0.1665	0.100*
O1WB	0.9093 (2)	0.8517 (5)	0.1784 (3)	0.1310 (19)
H1WA	0.4309	0.9315	0.2043	0.197*
H2WA	0.4077	0.8524	0.2351	0.197*