x	y	z	Uiso*/Ueq	Occ. (<1)
CO1	0.36292 (5)	0.79760 (5)	0.45380 (4)	0.02529 (19)
CO2	0.66130 (7)	0.20873 (6)	0.02449 (4)	0.0409 (2)
S1	0.24082 (11)	0.88224 (10)	0.40004 (7)	0.0314 (3)
S2	0.25632 (11)	0.73953 (10)	0.51759 (7)	0.0341 (3)
S3	0.80002 (14)	0.13375 (13)	0.06047 (9)	0.0506 (4)
S4	0.72076 (14)	0.26612 (14)	−0.06245 (8)	0.0528 (5)
S5	0.07958 (12)	0.47129 (12)	0.21986 (8)	0.0398 (4)
S6	−0.02347 (13)	0.57359 (12)	0.21385 (10)	0.0494 (4)
N1	0.4248 (3)	0.9061 (3)	0.5223 (2)	0.0240 (9)
N2	0.3674 (3)	0.9807 (3)	0.5189 (2)	0.0297 (10)
H2	0.390135	1.030246	0.551679	0.036*
N3	0.2201 (4)	1.0455 (4)	0.4645 (2)	0.0407 (12)
H3A	0.241240	1.093223	0.498756	0.049*
H3B	0.160632	1.043479	0.429546	0.049*
N4	0.2907 (3)	0.6901 (3)	0.3861 (2)	0.0258 (10)
N5	0.1999 (3)	0.6318 (3)	0.3964 (2)	0.0290 (10)
H5A	0.159020	0.585297	0.363801	0.035*
N6	0.0909 (4)	0.5908 (3)	0.4661 (2)	0.0394 (12)
H6A	0.051200	0.543641	0.433710	0.047*
H6B	0.074240	0.600513	0.505412	0.047*
N7	0.5832 (4)	0.0923 (4)	−0.0333 (2)	0.0439 (13)
N8	0.6391 (5)	0.0187 (4)	−0.0361 (3)	0.0542 (15)
H8A	0.607307	−0.035171	−0.064020	0.065*
N9	0.7951 (5)	−0.0403 (4)	−0.0014 (3)	0.0645 (17)
H9A	0.762313	−0.092407	−0.030988	0.077*
H9B	0.863082	−0.035064	0.024444	0.077*
N10	0.7434 (4)	0.3243 (4)	0.0811 (2)	0.0358 (11)
N11	0.8075 (4)	0.3890 (4)	0.0522 (3)	0.0461 (13)
H11	0.853189	0.439635	0.078298	0.055*
N12	0.8491 (4)	0.4405 (5)	−0.0457 (3)	0.0621 (17)
H12A	0.887922	0.494462	−0.020201	0.075*
H12B	0.844118	0.431375	−0.090633	0.075*
N13	0.6870 (5)	0.6158 (5)	0.4054 (3)	0.0684 (18)
N14	0.9538 (4)	0.2600 (4)	0.3482 (3)	0.0477 (13)
N15	0.9533 (6)	0.8744 (6)	0.3513 (4)	0.093 (2)
N16	0.3835 (5)	0.3449 (5)	0.1472 (3)	0.0570 (15)
O1	0.4674 (3)	0.7212 (2)	0.49697 (18)	0.0310 (8)
O2	0.5854 (3)	0.5945 (3)	0.5397 (2)	0.0443 (11)
O3	0.4626 (3)	0.8491 (2)	0.40128 (17)	0.0265 (8)
O4	0.6132 (3)	0.9329 (3)	0.3504 (2)	0.0391 (10)
O5	0.5439 (3)	0.2761 (3)	−0.0030 (2)	0.0408 (10)
O6	0.4170 (3)	0.3980 (3)	−0.0349 (2)	0.0541 (12)
O7	0.6011 (3)	0.1588 (3)	0.09775 (19)	0.0404 (10)
O8	0.4994 (3)	0.0714 (3)	0.1780 (2)	0.0427 (10)
O9	0.1597 (3)	0.5116 (4)	0.1872 (2)	0.0555 (12)
O10	0.0089 (3)	0.3821 (3)	0.1837 (2)	0.0507 (11)
O11	0.1252 (3)	0.4690 (3)	0.2951 (2)	0.0398 (10)
O12	0.0495 (4)	0.6657 (3)	0.2445 (3)	0.0614 (13)
O13	−0.0965 (4)	0.5396 (3)	0.2531 (3)	0.0623 (13)
O14	−0.0773 (4)	0.5671 (3)	0.1380 (3)	0.0672 (15)
O15	0.7544 (4)	0.7731 (4)	0.4530 (3)	0.0691 (15)
O16	0.9759 (4)	0.4050 (3)	0.4111 (2)	0.0515 (12)
O17	1.0408 (5)	1.0151 (5)	0.3403 (4)	0.112 (3)
O18	0.3242 (4)	0.1861 (4)	0.1059 (3)	0.0703 (15)
C1	0.5495 (4)	0.7517 (4)	0.5534 (3)	0.0287 (12)
C2	0.6197 (5)	0.6846 (4)	0.5779 (3)	0.0348 (13)
C3	0.7122 (5)	0.7107 (4)	0.6340 (3)	0.0371 (14)
H3	0.758027	0.665433	0.648316	0.045*
C4	0.7392 (5)	0.8034 (4)	0.6703 (3)	0.0385 (14)
H4	0.803681	0.821182	0.708785	0.046*
C5	0.6729 (4)	0.8686 (4)	0.6503 (3)	0.0316 (12)
H5	0.690778	0.930985	0.675973	0.038*
C6	0.5771 (4)	0.8439 (4)	0.5914 (3)	0.0285 (12)
C7	0.6537 (5)	0.5261 (4)	0.5604 (4)	0.0503 (17)
H7A	0.724650	0.549612	0.553484	0.075*
H7B	0.619995	0.463904	0.531800	0.075*
H7C	0.663363	0.517879	0.610183	0.075*
C8	0.5115 (4)	0.9156 (4)	0.5748 (3)	0.0267 (12)
H8	0.533624	0.974795	0.604773	0.032*
C9	0.2776 (4)	0.9767 (4)	0.4656 (3)	0.0314 (12)
C10	0.4698 (4)	0.8044 (4)	0.3434 (3)	0.0273 (12)
C11	0.5519 (4)	0.8451 (4)	0.3137 (3)	0.0322 (13)
C12	0.5678 (5)	0.8018 (4)	0.2549 (3)	0.0395 (14)
H12	0.624872	0.831031	0.237440	0.047*
C13	0.4999 (5)	0.7150 (4)	0.2209 (3)	0.0447 (15)
H13	0.510878	0.684579	0.180425	0.054*
C14	0.4173 (5)	0.6737 (4)	0.2460 (3)	0.0390 (14)
H14	0.369851	0.615472	0.222075	0.047*
C15	0.4022 (4)	0.7172 (4)	0.3073 (3)	0.0299 (12)
C16	0.7002 (5)	0.9797 (5)	0.3260 (3)	0.0508 (17)
H16A	0.752327	0.936971	0.327502	0.076*
H16B	0.736876	1.040078	0.356249	0.076*
H16C	0.670712	0.993965	0.277501	0.076*
C17	0.3140 (4)	0.6663 (4)	0.3287 (3)	0.0286 (12)
H17	0.269026	0.610955	0.298801	0.034*
C18	0.1763 (4)	0.6476 (4)	0.4556 (3)	0.0291 (12)
C19	0.4478 (5)	0.2412 (5)	−0.0481 (3)	0.0450 (16)
C20	0.3731 (5)	0.3045 (5)	−0.0657 (3)	0.0471 (16)
C21	0.2696 (5)	0.2727 (6)	−0.1089 (4)	0.0584 (19)
H21	0.221108	0.316580	−0.119374	0.070*
C22	0.2344 (5)	0.1760 (6)	−0.1380 (4)	0.058 (2)
H22	0.162061	0.154136	−0.167622	0.070*
C23	0.3036 (6)	0.1136 (6)	−0.1239 (3)	0.059 (2)
H23	0.279187	0.048305	−0.144347	0.070*
C24	0.4119 (5)	0.1435 (5)	−0.0791 (3)	0.0476 (17)
C25	0.3450 (5)	0.4635 (5)	−0.0450 (4)	0.063 (2)
H25A	0.316514	0.469071	−0.095398	0.094*
H25B	0.383931	0.527113	−0.020252	0.094*
H25C	0.284607	0.439863	−0.026392	0.094*
C26	0.4791 (6)	0.0752 (5)	−0.0702 (3)	0.0481 (17)
H26	0.447568	0.011354	−0.092357	0.058*
C27	0.7424 (6)	0.0299 (5)	0.0043 (4)	0.0540 (18)
C28	0.6151 (5)	0.2070 (4)	0.1586 (3)	0.0356 (13)
C29	0.5593 (5)	0.1622 (4)	0.2048 (3)	0.0386 (14)
C30	0.5682 (5)	0.2089 (4)	0.2694 (3)	0.0419 (15)
H30	0.530361	0.177577	0.298931	0.050*
C31	0.6312 (5)	0.3003 (5)	0.2920 (3)	0.0471 (16)
H31	0.635118	0.332121	0.336232	0.057*
C32	0.6883 (5)	0.3454 (5)	0.2502 (3)	0.0425 (15)
H32	0.732835	0.407641	0.266326	0.051*
C33	0.6813 (5)	0.3000 (4)	0.1836 (3)	0.0367 (14)
C34	0.4267 (6)	0.0293 (5)	0.2142 (3)	0.0508 (17)
H34A	0.467611	0.024454	0.262965	0.076*
H34B	0.389621	−0.035395	0.190836	0.076*
H34C	0.372830	0.069896	0.213862	0.076*
C35	0.7429 (5)	0.3530 (4)	0.1439 (3)	0.0371 (14)
H35	0.786706	0.413915	0.165208	0.044*
C36	0.7979 (5)	0.3725 (5)	−0.0161 (3)	0.0453 (16)
C37	0.6794 (6)	0.7046 (6)	0.4303 (3)	0.0557 (18)
H37	0.609080	0.714292	0.430065	0.067*
C38	0.5916 (6)	0.5410 (5)	0.3769 (4)	0.081 (3)
H38A	0.600958	0.483486	0.401555	0.122*
H38B	0.580980	0.524624	0.326648	0.122*
H38C	0.527904	0.564064	0.383144	0.122*
C39	0.7921 (7)	0.5879 (8)	0.4104 (6)	0.105 (3)
H39A	0.784959	0.518092	0.413294	0.158*
H39B	0.847203	0.622840	0.452618	0.158*
H39C	0.814001	0.604052	0.368618	0.158*
C40	0.9538 (5)	0.3536 (5)	0.3548 (4)	0.0463 (16)
H40	0.935392	0.383776	0.312759	0.056*
C41	0.9841 (6)	0.2112 (5)	0.4108 (4)	0.065 (2)
H41A	0.954110	0.141787	0.399135	0.097*
H41B	0.955240	0.237329	0.446703	0.097*
H41C	1.063606	0.221560	0.428953	0.097*
C42	0.9213 (6)	0.2051 (5)	0.2787 (4)	0.0608 (19)
H42A	0.979681	0.172414	0.274103	0.091*
H42B	0.907292	0.249239	0.242390	0.091*
H42C	0.855007	0.156877	0.273144	0.091*
C43	0.9957 (7)	0.9360 (6)	0.3131 (5)	0.082 (3)
H43	0.990049	0.917126	0.265468	0.098*
C44	0.9070 (10)	0.7712 (6)	0.3267 (6)	0.128 (5)
H44A	0.843498	0.750883	0.343153	0.192*
H44B	0.961881	0.732411	0.345527	0.192*
H44C	0.884971	0.761842	0.275161	0.192*
C45	0.9639 (10)	0.8940 (11)	0.4248 (5)	0.154 (6)
H45A	0.900280	0.857548	0.435107	0.231*
H45B	0.968865	0.963388	0.436248	0.231*
H45C	1.029850	0.874493	0.453027	0.231*
C46	0.3776 (6)	0.2670 (6)	0.1059 (4)	0.0589 (19)
H46	0.418046	0.273716	0.073016	0.071*
C47	0.3316 (8)	0.3430 (7)	0.2019 (5)	0.106 (4)
H47A	0.345926	0.408169	0.226449	0.159*
H47B	0.252954	0.320568	0.181171	0.159*
H47C	0.360378	0.298846	0.235424	0.159*
C48	0.4471 (7)	0.4373 (6)	0.1424 (4)	0.070 (2)
H48A	0.441179	0.485984	0.177400	0.105*
H48B	0.523450	0.431930	0.151295	0.105*
H48C	0.419718	0.456682	0.095147	0.105*
C49	0.0678 (8)	1.0578 (7)	0.1412 (6)	0.103 (3)
H49A	0.142261	1.058831	0.139513	0.154*
H49B	0.066749	1.060161	0.190227	0.154*
H49C	0.042146	1.113894	0.120430	0.154*
O19	−0.0023 (5)	0.9702 (5)	0.1020 (4)	0.108 (2)
H19	0.021307	0.922150	0.118753	0.080*
C50	0.1834 (6)	0.8513 (7)	0.1979 (5)	0.083 (3)
H50A	0.207086	0.900443	0.238767	0.125*
H50B	0.208845	0.877298	0.159598	0.125*
H50C	0.214014	0.793871	0.210966	0.125*
O20	0.0699 (5)	0.8261 (6)	0.1758 (5)	0.132 (3)
H20	0.050600	0.766460	0.177074	0.198*
C51A	0.069 (3)	0.2782 (11)	0.0211 (10)	0.071 (6)	0.597 (17)
H51A	0.129732	0.244935	0.024298	0.106*	0.597 (17)
H51B	0.000421	0.234140	−0.004259	0.106*	0.597 (17)
H51C	0.067257	0.298514	0.068585	0.106*	0.597 (17)
O21A	0.0821 (9)	0.3611 (7)	−0.0157 (6)	0.077 (4)	0.597 (17)
H21A	0.078070	0.343358	−0.057490	0.116*	0.597 (17)
C51B	0.043 (4)	0.2762 (16)	0.0017 (16)	0.071 (6)	0.403 (17)
H51D	0.076391	0.278281	−0.036762	0.106*	0.403 (17)
H51E	−0.036175	0.260764	−0.017945	0.106*	0.403 (17)
H51F	0.067502	0.226539	0.031400	0.106*	0.403 (17)
O21B	0.0752 (17)	0.3683 (12)	0.0429 (10)	0.098 (7)	0.403 (17)
H21B	0.100273	0.410081	0.020317	0.146*	0.403 (17)