x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.47788 (14)	0.28188 (13)	1.04840 (11)	0.0234 (4)
H1A	0.491216	0.223269	1.039509	0.035*
H1B	0.440589	0.281503	1.084026	0.035*
H1C	0.538343	0.325565	1.066878	0.035*
C2	0.35372 (12)	0.40497 (12)	0.91731 (10)	0.0163 (3)
C3	0.39956 (13)	0.38428 (12)	0.98574 (10)	0.0173 (3)
C4	0.41594 (13)	0.44118 (13)	1.04845 (10)	0.0202 (4)
H4	0.447296	0.425959	1.093454	0.024*
C5	0.38637 (14)	0.52140 (13)	1.04576 (11)	0.0226 (4)
H5	0.395746	0.559797	1.089062	0.027*
C6	0.34397 (13)	0.54428 (12)	0.98067 (11)	0.0203 (4)
H6	0.323774	0.598652	0.979282	0.024*
C7	0.32954 (12)	0.48859 (12)	0.91529 (10)	0.0175 (3)
C8	0.29304 (13)	0.52442 (12)	0.85001 (10)	0.0192 (4)
H8	0.266496	0.574909	0.854613	0.023*
C9	0.26062 (14)	0.53571 (13)	0.72522 (11)	0.0231 (4)
C10	0.25789 (18)	0.62528 (15)	0.72943 (13)	0.0338 (5)
H10	0.277159	0.661216	0.775038	0.041*
C11	0.2271 (2)	0.66125 (16)	0.66710 (14)	0.0393 (6)
H11	0.226179	0.722250	0.669859	0.047*
C12	0.19754 (18)	0.60888 (16)	0.60061 (13)	0.0352 (5)
H12	0.174177	0.633715	0.558188	0.042*
C13	0.20176 (16)	0.52053 (15)	0.59538 (12)	0.0291 (4)
H13	0.181865	0.485229	0.549469	0.035*
C14	0.23524 (14)	0.48334 (13)	0.65759 (11)	0.0225 (4)
C15	0.21799 (14)	0.33654 (14)	0.60309 (10)	0.0230 (4)
H15	0.186779	0.353629	0.558842	0.028*
C16	0.22727 (14)	0.24583 (13)	0.60267 (10)	0.0213 (4)
C17	0.20302 (15)	0.19239 (15)	0.53515 (10)	0.0253 (4)
H17	0.185879	0.217950	0.492077	0.030*
C18	0.20380 (15)	0.10436 (15)	0.53072 (11)	0.0260 (4)
H18	0.188572	0.069887	0.484727	0.031*
C19	0.22688 (14)	0.06467 (13)	0.59352 (10)	0.0218 (4)
H19	0.227046	0.003518	0.590431	0.026*
C20	0.24932 (13)	0.11582 (12)	0.65979 (10)	0.0181 (3)
C21	0.25185 (13)	0.20688 (12)	0.66623 (10)	0.0178 (3)
C22	0.27917 (16)	−0.00449 (13)	0.72560 (11)	0.0246 (4)
H22A	0.299045	−0.016821	0.775448	0.037*
H22B	0.328112	−0.012850	0.700909	0.037*
H22C	0.218325	−0.044851	0.700303	0.037*
C31	0.32608 (16)	0.03342 (14)	0.96039 (12)	0.0272 (4)
H31A	0.334181	0.013293	0.913207	0.041*
H31B	0.281165	−0.012632	0.974032	0.041*
H31C	0.388050	0.045749	0.996648	0.041*
C32	0.23365 (13)	0.22423 (12)	1.00721 (10)	0.0173 (3)
C33	0.27561 (13)	0.15082 (13)	1.01867 (10)	0.0194 (4)
C34	0.30241 (14)	0.12524 (14)	1.08608 (11)	0.0237 (4)
H34	0.327948	0.073914	1.091930	0.028*
C35	0.29158 (15)	0.17583 (15)	1.14596 (11)	0.0266 (4)
H35	0.308912	0.158332	1.192586	0.032*
C36	0.25608 (14)	0.25030 (14)	1.13726 (10)	0.0254 (4)
H36	0.251603	0.285339	1.178524	0.030*
C37	0.22583 (13)	0.27649 (13)	1.06822 (10)	0.0202 (4)
C38	0.19608 (14)	0.35980 (13)	1.06429 (10)	0.0226 (4)
H38	0.210236	0.399065	1.107828	0.027*
C39	0.13107 (13)	0.46871 (13)	1.00127 (11)	0.0219 (4)
C40	0.14305 (15)	0.53108 (14)	1.06130 (13)	0.0288 (4)
H40	0.164081	0.516947	1.108763	0.035*
C41	0.12407 (16)	0.61338 (15)	1.05102 (14)	0.0337 (5)
H41	0.131615	0.655590	1.091666	0.040*
C42	0.09435 (16)	0.63475 (15)	0.98244 (14)	0.0345 (5)
H42	0.083192	0.692073	0.976254	0.041*
C43	0.08054 (15)	0.57354 (14)	0.92236 (13)	0.0295 (4)
H43	0.059203	0.588534	0.875224	0.035*
C44	0.09821 (13)	0.48952 (13)	0.93150 (11)	0.0225 (4)
C45	0.06749 (14)	0.43569 (13)	0.80713 (11)	0.0230 (4)
H45	0.065584	0.494387	0.797918	0.028*
C46	0.05095 (14)	0.36976 (13)	0.74565 (11)	0.0220 (4)
C47	0.00884 (16)	0.39196 (15)	0.67714 (12)	0.0292 (4)
H47	−0.001569	0.449921	0.673269	0.035*
C48	−0.01701 (16)	0.33123 (17)	0.61657 (12)	0.0332 (5)
H48	−0.045509	0.347113	0.571068	0.040*
C49	−0.00170 (15)	0.24575 (16)	0.62125 (11)	0.0290 (4)
H49	−0.021575	0.203148	0.579247	0.035*
C50	0.04234 (14)	0.22333 (14)	0.68703 (10)	0.0222 (4)
C51	0.07168 (13)	0.28513 (13)	0.75038 (10)	0.0186 (4)
C52	0.01779 (16)	0.07149 (16)	0.64128 (13)	0.0334 (5)
H52A	0.041190	0.083384	0.598912	0.050*
H52B	−0.051725	0.065734	0.628769	0.050*
H52C	0.033356	0.016528	0.656932	0.050*
C61	0.5946 (2)	1.04315 (18)	0.77533 (12)	0.0451 (7)
H61A	0.651492	1.087975	0.776329	0.068*
H61B	0.613469	0.998703	0.805712	0.068*
H61C	0.549523	1.071190	0.793689	0.068*
C62	0.45184 (14)	1.00189 (13)	0.58964 (10)	0.0207 (4)
C63	0.51311 (14)	1.05321 (14)	0.65420 (11)	0.0239 (4)
C64	0.53124 (15)	1.14368 (14)	0.66317 (12)	0.0271 (4)
H64	0.569312	1.176545	0.707936	0.033*
C65	0.49331 (16)	1.18724 (14)	0.60597 (12)	0.0285 (4)
H65	0.504546	1.249856	0.612180	0.034*
C66	0.43987 (15)	1.13970 (14)	0.54088 (12)	0.0261 (4)
H66	0.418122	1.169986	0.501405	0.031*
C67	0.41665 (14)	1.04641 (13)	0.53161 (11)	0.0215 (4)
C68	0.35884 (14)	1.00181 (13)	0.46112 (11)	0.0222 (4)
H68	0.351414	1.035837	0.422254	0.027*
C69	0.26370 (14)	0.87812 (14)	0.37728 (10)	0.0226 (4)
C70	0.22243 (16)	0.92248 (16)	0.32200 (11)	0.0293 (4)
H70	0.229898	0.984743	0.329941	0.035*
C71	0.17050 (17)	0.87523 (17)	0.25547 (12)	0.0344 (5)
H71	0.142465	0.905339	0.217773	0.041*
C72	0.15917 (16)	0.78435 (16)	0.24355 (12)	0.0319 (5)
H72	0.123988	0.752733	0.197577	0.038*
C73	0.19858 (14)	0.73949 (15)	0.29790 (11)	0.0265 (4)
H73	0.190194	0.677168	0.289380	0.032*
C74	0.25078 (14)	0.78568 (14)	0.36542 (10)	0.0224 (4)
C75	0.30916 (14)	0.66808 (14)	0.41934 (11)	0.0244 (4)
H75	0.294017	0.637218	0.371930	0.029*
C76	0.35154 (15)	0.62422 (14)	0.47861 (11)	0.0244 (4)
C77	0.35354 (16)	0.53432 (15)	0.46215 (12)	0.0304 (5)
H77	0.327367	0.505985	0.413826	0.036*
C78	0.39237 (17)	0.48743 (15)	0.51437 (13)	0.0343 (5)
H78	0.390680	0.426635	0.502367	0.041*
C79	0.43454 (16)	0.52873 (14)	0.58538 (13)	0.0302 (5)
H79	0.462072	0.496328	0.621501	0.036*
C80	0.43585 (15)	0.61642 (14)	0.60247 (11)	0.0257 (4)
C81	0.39344 (14)	0.66613 (13)	0.55010 (11)	0.0239 (4)
C82	0.52080 (18)	0.62428 (16)	0.72639 (13)	0.0365 (5)
H82A	0.573459	0.602533	0.713608	0.055*
H82B	0.474809	0.574719	0.734843	0.055*
H82C	0.546158	0.667221	0.770334	0.055*
C91	0.48768 (15)	0.21332 (13)	0.86469 (11)	0.0244 (4)
H91	0.487373	0.264835	0.841573	0.029*
C92	0.5778 (2)	0.1232 (2)	0.93742 (13)	0.0433 (7)
H92A	0.592493	0.142763	0.989351	0.065*
H92B	0.628646	0.095895	0.927387	0.065*
H92C	0.516687	0.079954	0.921885	0.065*
C93	0.66121 (18)	0.25655 (18)	0.9000 (2)	0.0573 (9)
H93A	0.648782	0.303536	0.870560	0.086*
H93B	0.701183	0.222644	0.880642	0.086*
H93C	0.694468	0.282697	0.949917	0.086*
C101	0.07480 (14)	0.02528 (14)	0.84680 (11)	0.0247 (4)
H101	0.043799	0.067091	0.864475	0.030*
C102	0.0824 (2)	−0.12585 (17)	0.81992 (19)	0.0544 (8)
H10A	0.040705	−0.157291	0.773556	0.082*
H10B	0.090995	−0.167595	0.855051	0.082*
H10C	0.144704	−0.098456	0.813532	0.082*
C103	−0.0466 (2)	−0.0882 (2)	0.86993 (17)	0.0514 (7)
H10D	−0.067862	−0.036988	0.888074	0.077*
H10E	−0.032022	−0.124630	0.908563	0.077*
H10F	−0.097489	−0.123217	0.829274	0.077*
C110	−0.0162 (2)	0.34916 (18)	0.28550 (16)	0.0479 (7)
H110	−0.054878	0.326883	0.315544	0.057*
C111	0.1395 (3)	0.4214 (3)	0.2762 (2)	0.0765 (12)
H11A	0.199011	0.400565	0.291166	0.115*
H11B	0.153809	0.486088	0.284269	0.115*
H11C	0.109420	0.400721	0.224752	0.115*
C112	0.1110 (2)	0.3983 (2)	0.39459 (16)	0.0572 (8)
H11D	0.162972	0.366962	0.407982	0.086*
H11E	0.058861	0.373820	0.415257	0.086*
H11F	0.134829	0.461119	0.413244	0.086*
C121	0.54729 (15)	0.41108 (14)	0.75563 (10)	0.0245 (4)
C131	−0.07003 (13)	0.16694 (13)	0.93407 (10)	0.0202 (4)
C141	0.13318 (15)	0.82477 (13)	0.56942 (10)	0.0228 (4)
C151	0.69896 (19)	0.82208 (17)	0.66168 (11)	0.0350 (5)
C161	0.4141 (6)	0.8390 (5)	0.7919 (4)	0.0362 (17)	0.680 (4)
C961	0.4396 (10)	0.8561 (10)	0.7940 (8)	0.020 (2)	0.320 (4)
N1	0.24878 (12)	0.39575 (11)	0.65877 (9)	0.0203 (3)
N2	0.29349 (11)	0.49364 (10)	0.78619 (9)	0.0195 (3)
N31	0.08461 (11)	0.42159 (10)	0.87339 (9)	0.0194 (3)
N32	0.15182 (11)	0.38385 (10)	1.00570 (9)	0.0200 (3)
N51	0.29036 (12)	0.74530 (11)	0.42560 (9)	0.0214 (3)
N52	0.31698 (11)	0.91976 (11)	0.44740 (9)	0.0208 (3)
N91	0.57117 (13)	0.19849 (12)	0.89834 (10)	0.0289 (4)
N101	0.03909 (13)	−0.05827 (12)	0.84590 (10)	0.0296 (4)
N110	0.07606 (17)	0.38786 (15)	0.31729 (12)	0.0433 (5)
N121	0.46702 (12)	0.39695 (11)	0.75462 (10)	0.0245 (3)
N131	−0.01118 (11)	0.21749 (10)	0.92008 (9)	0.0195 (3)
N141	0.20378 (13)	0.82501 (12)	0.55333 (9)	0.0258 (4)
N151	0.62234 (14)	0.83099 (13)	0.65747 (10)	0.0305 (4)
N161	0.45048 (16)	0.83626 (13)	0.74264 (10)	0.0349 (4)
O1	0.42459 (9)	0.30425 (9)	0.98237 (7)	0.0192 (3)
O2	0.33573 (9)	0.34532 (8)	0.85947 (7)	0.0166 (2)
O3	0.27275 (9)	0.24984 (8)	0.73285 (7)	0.0175 (2)
O4	0.26748 (10)	0.08498 (8)	0.72583 (7)	0.0192 (3)
O31	0.28939 (10)	0.11197 (9)	0.95643 (7)	0.0216 (3)
O32	0.20855 (9)	0.24163 (8)	0.94012 (7)	0.0166 (2)
O33	0.11769 (9)	0.26091 (9)	0.81137 (7)	0.0183 (3)
O34	0.06243 (10)	0.14280 (10)	0.69857 (8)	0.0251 (3)
O61	0.55042 (12)	1.00204 (10)	0.70337 (8)	0.0321 (3)
O62	0.43286 (10)	0.91519 (9)	0.58715 (7)	0.0248 (3)
O63	0.39607 (11)	0.74948 (9)	0.57098 (8)	0.0268 (3)
O64	0.47437 (12)	0.66543 (10)	0.66895 (8)	0.0304 (3)
O91	0.40942 (10)	0.16447 (9)	0.86118 (7)	0.0212 (3)
O101	0.14673 (10)	0.05369 (9)	0.82604 (8)	0.0239 (3)
O110	−0.05398 (19)	0.34068 (16)	0.21991 (13)	0.0669 (6)
O971	0.2471 (4)	0.7241 (3)	0.8914 (3)	0.0312 (13)	0.320 (4)
H97A	0.191678	0.713560	0.859708	0.047*	0.320 (4)
H97B	0.286528	0.765421	0.879411	0.047*	0.320 (4)
S121	0.66030 (4)	0.43263 (6)	0.75822 (3)	0.04730 (18)
S131	−0.15358 (5)	0.09592 (4)	0.95208 (4)	0.04343 (15)
S141	0.03489 (4)	0.82561 (4)	0.59226 (4)	0.03809 (13)
S151	0.80856 (6)	0.81383 (8)	0.66793 (4)	0.0716 (3)
S161	0.36571 (19)	0.84272 (15)	0.85955 (6)	0.0601 (7)	0.680 (4)
S961	0.41791 (18)	0.88705 (18)	0.86980 (10)	0.0261 (6)	0.320 (4)
Sm1	0.25154 (2)	0.19066 (2)	0.83656 (2)	0.01485 (3)
Zn1	0.33194 (2)	0.37866 (2)	0.75889 (2)	0.01671 (4)
Zn31	0.09979 (2)	0.30267 (2)	0.90801 (2)	0.01559 (4)
Zn61	0.48983 (2)	0.83366 (2)	0.65355 (2)	0.02684 (5)
Zn62	0.31979 (2)	0.83012 (2)	0.51943 (2)	0.02048 (5)