x	y	z	Uiso*/Ueq
O1W	0.4474 (3)	0.1184 (3)	0.6544 (2)	0.0347 (10)
H1WA	0.414 (3)	0.172 (2)	0.665 (3)	0.042*
H1WB	0.5190 (9)	0.135 (3)	0.665 (3)	0.042*
O2W	0.8769 (5)	0.9278 (3)	0.8610 (3)	0.0587 (14)
H2WA	0.913 (5)	0.940 (4)	0.820 (3)	0.070*
H2WB	0.836 (5)	0.867 (2)	0.852 (3)	0.070*
O3W	0.2931 (4)	0.9651 (3)	0.6823 (2)	0.0428 (11)
H3WA	0.352 (3)	1.010 (3)	0.681 (3)	0.051*
H3WB	0.299 (4)	0.931 (4)	0.725 (2)	0.051*
O4W	0.1157 (4)	0.0625 (4)	0.6565 (3)	0.0485 (12)
H4WA	0.145 (4)	0.1267 (15)	0.655 (4)	0.058*
H4WB	0.166 (3)	0.026 (3)	0.674 (4)	0.058*
O5W	0.9315 (4)	0.0196 (4)	0.7284 (3)	0.0555 (13)
H5WA	0.892 (4)	0.065 (4)	0.713 (4)	0.067*
H5WB	0.989 (3)	0.018 (4)	0.703 (3)	0.067*
I1	0.32351 (3)	0.83284 (3)	0.85134 (2)	0.02456 (10)
I2	0.73146 (3)	0.17740 (3)	0.68619 (2)	0.02986 (11)
I3	0.71949 (3)	0.68226 (3)	0.811724 (17)	0.01851 (10)
I4	0.28842 (3)	0.30343 (3)	0.687434 (18)	0.02097 (10)
N1	0.0320 (3)	0.6774 (3)	0.7703 (2)	0.0179 (9)
C2	0.0149 (4)	0.6876 (4)	0.8477 (2)	0.0171 (11)
H2	−0.0368	0.7251	0.8623	0.021*
C3	0.0710 (4)	0.6446 (4)	0.9058 (2)	0.0147 (10)
C4	0.1531 (4)	0.5890 (3)	0.8865 (3)	0.0136 (10)
C5	0.1607 (4)	0.5714 (4)	0.8024 (3)	0.0155 (10)
H5	0.2057	0.5282	0.7846	0.019*
C6	0.1033 (4)	0.6167 (4)	0.7484 (2)	0.0185 (11)
H6	0.1126	0.6064	0.6943	0.022*
C7	−0.0207 (4)	0.7323 (4)	0.7111 (3)	0.0278 (13)
H7A	−0.0628	0.7754	0.7374	0.042*
H7B	−0.0662	0.6853	0.6693	0.042*
H7C	0.0323	0.7722	0.6878	0.042*
S8	0.03896 (9)	0.67067 (9)	1.00503 (6)	0.0135 (3)
O9	0.0913 (3)	0.6067 (3)	1.05430 (18)	0.0209 (8)
O10	−0.0746 (3)	0.6639 (3)	0.99700 (18)	0.0204 (8)
N11	0.0902 (3)	0.7864 (3)	1.0408 (2)	0.0175 (9)
C12	0.2061 (4)	0.8092 (5)	1.0648 (3)	0.0321 (14)
H12A	0.2401	0.8128	1.0175	0.048*
H12B	0.2299	0.7573	1.0934	0.048*
H12C	0.2245	0.8726	1.0993	0.048*
C13	0.0461 (5)	0.8645 (4)	0.9992 (3)	0.0293 (13)
H13A	0.0769	0.8710	0.9508	0.044*
H13B	0.0625	0.9276	1.0343	0.044*
H13C	−0.0301	0.8460	0.9855	0.044*
N14	0.2167 (3)	0.5534 (3)	0.9424 (2)	0.0146 (9)
H14	0.194 (4)	0.561 (3)	0.9901 (14)	0.017*
C15	0.3067 (4)	0.5053 (3)	0.9282 (2)	0.0134 (10)
C16	0.3822 (4)	0.5466 (3)	0.8849 (2)	0.0116 (10)
H16	0.3753	0.6065	0.8643	0.014*
C17	0.4682 (4)	0.4985 (4)	0.8721 (2)	0.0141 (10)
H17	0.5191	0.5262	0.8429	0.017*
C18	0.4789 (4)	0.4094 (4)	0.9026 (2)	0.0134 (10)
C19	0.4046 (4)	0.3688 (3)	0.9500 (2)	0.0131 (10)
C20	0.3190 (4)	0.4191 (4)	0.9622 (2)	0.0135 (10)
H20	0.2696	0.3941	0.9936	0.016*
O21	0.5609 (3)	0.3568 (2)	0.89193 (18)	0.0156 (7)
C22	0.6274 (4)	0.3884 (4)	0.8348 (3)	0.0284 (13)
H22A	0.5836	0.3918	0.7845	0.043*
H22B	0.6751	0.3410	0.8261	0.043*
H22C	0.6681	0.4536	0.8553	0.043*
C23	0.4197 (4)	0.2776 (3)	0.9912 (2)	0.0140 (10)
H23A	0.3960	0.2871	1.0436	0.017*
H23B	0.4956	0.2745	1.0010	0.017*
N24	0.3617 (3)	0.1764 (3)	0.9456 (2)	0.0142 (9)
C25	0.4097 (4)	0.1478 (4)	0.8698 (3)	0.0172 (11)
H25A	0.3627	0.0909	0.8369	0.021*
H25B	0.4130	0.2037	0.8386	0.021*
C26	0.5201 (4)	0.1207 (4)	0.8870 (3)	0.0238 (12)
H26A	0.5641	0.1716	0.9267	0.036*
H26B	0.5511	0.1162	0.8380	0.036*
H26C	0.5154	0.0570	0.9071	0.036*
C27	0.2446 (4)	0.1837 (4)	0.9202 (3)	0.0199 (11)
H27A	0.2177	0.2154	0.9663	0.024*
H27B	0.2399	0.2271	0.8784	0.024*
C28	0.1728 (4)	0.0841 (4)	0.8887 (3)	0.0295 (13)
H28A	0.2054	0.0462	0.8499	0.044*
H28B	0.1049	0.0963	0.8635	0.044*
H28C	0.1626	0.0468	0.9329	0.044*
C29	0.3720 (4)	0.1004 (4)	1.0034 (3)	0.0193 (11)
H29A	0.3495	0.0338	0.9745	0.029*
H29B	0.3280	0.1116	1.0445	0.029*
H29C	0.4452	0.1073	1.0283	0.029*
N41	0.9817 (3)	0.3632 (3)	0.7359 (2)	0.0143 (9)
C42	0.9073 (4)	0.4212 (4)	0.7574 (2)	0.0150 (11)
H42	0.8988	0.4330	0.8115	0.018*
C43	0.8464 (4)	0.4612 (4)	0.7019 (3)	0.0140 (10)
H43	0.7975	0.5008	0.7185	0.017*
C44	0.8558 (4)	0.4437 (3)	0.6181 (2)	0.0118 (10)
C45	0.9372 (4)	0.3870 (3)	0.5991 (2)	0.0113 (10)
C46	0.9962 (4)	0.3490 (3)	0.6584 (3)	0.0135 (10)
H46	1.0484	0.3119	0.6445	0.016*
C47	1.0393 (4)	0.3134 (4)	0.7974 (3)	0.0226 (12)
H47A	0.9904	0.2617	0.8136	0.034*
H47B	1.0703	0.3621	0.8436	0.034*
H47C	1.0948	0.2840	0.7751	0.034*
S48	0.95911 (10)	0.34819 (9)	0.49898 (6)	0.0144 (3)
O49	0.9141 (3)	0.4153 (2)	0.44787 (17)	0.0172 (7)
O50	1.0700 (3)	0.3398 (3)	0.50195 (18)	0.0179 (8)
N51	0.8905 (3)	0.2370 (3)	0.4701 (2)	0.0191 (9)
C52	0.9303 (5)	0.1519 (4)	0.5057 (3)	0.0262 (13)
H52A	0.9004	0.1429	0.5542	0.039*
H52B	1.0068	0.1660	0.5182	0.039*
H52C	0.9093	0.0915	0.4676	0.039*
C53	0.7730 (4)	0.2294 (4)	0.4602 (3)	0.0265 (13)
H53A	0.7516	0.2823	0.4316	0.040*
H53B	0.7505	0.2356	0.5125	0.040*
H53C	0.7405	0.1653	0.4301	0.040*
N54	0.7923 (3)	0.4792 (3)	0.5618 (2)	0.0145 (9)
H54	0.813 (4)	0.486 (3)	0.5136 (14)	0.017*
C55	0.6969 (4)	0.5173 (4)	0.5752 (2)	0.0142 (10)
C56	0.6208 (4)	0.4609 (4)	0.6102 (2)	0.0129 (10)
H56	0.6335	0.3998	0.6263	0.015*
C57	0.5259 (4)	0.4951 (4)	0.6215 (2)	0.0156 (10)
H57	0.4751	0.4571	0.6451	0.019*
C58	0.5075 (4)	0.5860 (4)	0.5973 (2)	0.0123 (10)
C59	0.5836 (4)	0.6442 (3)	0.5615 (2)	0.0120 (10)
C60	0.6781 (4)	0.6071 (4)	0.5503 (2)	0.0148 (10)
H60	0.7287	0.6438	0.5257	0.018*
O61	0.4154 (3)	0.6249 (3)	0.60549 (18)	0.0172 (8)
C62	0.3569 (5)	0.5914 (5)	0.6669 (3)	0.0381 (16)
H62A	0.3151	0.5264	0.6473	0.057*
H62B	0.3105	0.6385	0.6803	0.057*
H62C	0.4060	0.5869	0.7143	0.057*
C63	0.5599 (4)	0.7401 (3)	0.5315 (2)	0.0154 (10)
H63A	0.4832	0.7341	0.5159	0.019*
H63B	0.5925	0.7473	0.4833	0.019*
N64	0.5981 (3)	0.8360 (3)	0.5915 (2)	0.0162 (9)
C65	0.5493 (4)	0.8250 (4)	0.6690 (3)	0.0182 (11)
H65A	0.4721	0.8108	0.6546	0.022*
H65B	0.5718	0.7672	0.6912	0.022*
C66	0.5774 (4)	0.9148 (4)	0.7346 (3)	0.0221 (12)
H66A	0.6522	0.9236	0.7556	0.033*
H66B	0.5363	0.9037	0.7774	0.033*
H66C	0.5615	0.9740	0.7124	0.033*
C67	0.7185 (4)	0.8567 (4)	0.6140 (3)	0.0192 (11)
H67A	0.7416	0.7993	0.6366	0.023*
H67B	0.7377	0.9144	0.6559	0.023*
C68	0.7793 (4)	0.8771 (4)	0.5438 (3)	0.0298 (14)
H68A	0.7636	0.8192	0.5030	0.045*
H68B	0.8547	0.8907	0.5632	0.045*
H68C	0.7578	0.9342	0.5212	0.045*
C69	0.5592 (4)	0.9205 (4)	0.5531 (3)	0.0244 (12)
H69A	0.5949	0.9835	0.5833	0.037*
H69B	0.4835	0.9158	0.5528	0.037*
H69C	0.5742	0.9167	0.4986	0.037*