x	y	z	Uiso*/Ueq
O1	0.62197 (8)	0.52783 (6)	0.53614 (5)	0.03032 (18)
H1O	0.6812 (16)	0.5788 (11)	0.4973 (10)	0.045*
O2	0.65897 (9)	0.42954 (6)	0.42876 (5)	0.03175 (18)
H2O	0.5704 (17)	0.4513 (11)	0.4458 (10)	0.048*
N1	0.43218 (10)	0.14254 (6)	0.68820 (6)	0.02595 (19)
H1N	0.4495 (15)	0.1795 (10)	0.7162 (9)	0.039*
N2	0.37812 (10)	0.12770 (6)	0.86064 (6)	0.02649 (19)
N3	0.55460 (10)	0.28307 (7)	0.82259 (6)	0.0283 (2)
H3N	0.5129 (16)	0.2577 (11)	0.7949 (10)	0.042*
N4	0.59891 (9)	0.30953 (6)	0.64424 (6)	0.02597 (19)
N5	0.79133 (13)	0.66232 (8)	0.42197 (8)	0.0513 (3)
N6	1.09618 (14)	0.82611 (9)	0.22875 (8)	0.0542 (3)
C1	0.48576 (12)	0.15869 (8)	0.60568 (7)	0.0272 (2)
C2	0.43926 (14)	0.08451 (8)	0.58748 (8)	0.0344 (3)
H2	0.461662	0.076127	0.535118	0.041*
C3	0.35751 (13)	0.02790 (8)	0.65773 (7)	0.0329 (3)
H3	0.312720	−0.026520	0.662782	0.039*
C4	0.35068 (11)	0.06429 (7)	0.72235 (7)	0.0261 (2)
C5	0.27900 (11)	0.02833 (7)	0.80485 (7)	0.0258 (2)
C6	0.28682 (11)	0.06218 (8)	0.86799 (7)	0.0258 (2)
C7	0.20051 (12)	0.02932 (8)	0.95097 (7)	0.0292 (2)
H7	0.128291	−0.014687	0.970852	0.035*
C8	0.24279 (12)	0.07350 (8)	0.99458 (7)	0.0300 (2)
H8	0.206040	0.066657	1.051130	0.036*
C9	0.35477 (11)	0.13318 (8)	0.93846 (7)	0.0270 (2)
C10	0.42982 (12)	0.18860 (8)	0.96202 (7)	0.0282 (2)
C11	0.52658 (12)	0.25542 (8)	0.90752 (7)	0.0293 (2)
C12	0.60953 (13)	0.31160 (9)	0.92638 (8)	0.0349 (3)
H12	0.614596	0.307363	0.980081	0.042*
C13	0.68056 (13)	0.37261 (9)	0.85413 (8)	0.0344 (3)
H13	0.742769	0.418500	0.848983	0.041*
C14	0.64544 (12)	0.35568 (8)	0.78779 (7)	0.0290 (2)
C15	0.69121 (11)	0.40654 (7)	0.70330 (7)	0.0266 (2)
C16	0.66552 (11)	0.38612 (7)	0.63837 (7)	0.0256 (2)
C17	0.71366 (11)	0.44961 (8)	0.54998 (7)	0.0269 (2)
H17	0.810994	0.469724	0.538272	0.032*
C18	0.70357 (11)	0.38542 (8)	0.50137 (7)	0.0271 (2)
H18	0.798257	0.359268	0.485428	0.033*
C19	0.61540 (11)	0.30561 (7)	0.56736 (7)	0.0258 (2)
C20	0.56811 (11)	0.23380 (8)	0.54904 (7)	0.0267 (2)
C21	0.18885 (12)	−0.05389 (8)	0.82851 (7)	0.0277 (2)
C22	0.21160 (13)	−0.13703 (8)	0.88883 (8)	0.0340 (3)
H22	0.286768	−0.142088	0.913483	0.041*
C23	0.12514 (15)	−0.21243 (9)	0.91308 (9)	0.0418 (3)
H23	0.141490	−0.268761	0.954185	0.050*
C24	0.01525 (14)	−0.20589 (10)	0.87763 (9)	0.0428 (3)
H24	−0.044311	−0.257364	0.894713	0.051*
C25	−0.00731 (13)	−0.12454 (10)	0.81758 (9)	0.0392 (3)
H25	−0.082307	−0.120161	0.792940	0.047*
C26	0.07881 (12)	−0.04862 (9)	0.79264 (8)	0.0321 (2)
H26	0.062527	0.007135	0.750918	0.039*
C27	0.40379 (12)	0.17673 (9)	1.05123 (7)	0.0306 (2)
C28	0.42357 (13)	0.09033 (9)	1.10829 (8)	0.0350 (3)
H28	0.453285	0.038015	1.090474	0.042*
C29	0.39991 (14)	0.08048 (11)	1.19136 (8)	0.0438 (3)
H29	0.413317	0.021333	1.230008	0.053*
C30	0.35704 (17)	0.15613 (13)	1.21802 (9)	0.0518 (4)
H30	0.341547	0.149010	1.274766	0.062*
C31	0.33677 (18)	0.24209 (12)	1.16204 (9)	0.0532 (4)
H31	0.307152	0.294134	1.180274	0.064*
C32	0.35962 (15)	0.25240 (10)	1.07935 (8)	0.0409 (3)
H32	0.345099	0.311659	1.041196	0.049*
C33	0.77693 (12)	0.48962 (8)	0.68495 (7)	0.0277 (2)
C34	0.71456 (13)	0.57598 (9)	0.68111 (8)	0.0357 (3)
H34	0.617350	0.583199	0.687579	0.043*
C35	0.79380 (15)	0.65217 (10)	0.66780 (9)	0.0435 (3)
H35	0.750570	0.711286	0.664713	0.052*
C36	0.93499 (15)	0.64211 (10)	0.65908 (9)	0.0443 (3)
H36	0.988404	0.693901	0.651294	0.053*
C37	0.99855 (14)	0.55681 (11)	0.66166 (9)	0.0444 (3)
H37	1.095810	0.549926	0.655054	0.053*
C38	0.91967 (13)	0.48109 (9)	0.67397 (9)	0.0379 (3)
H38	0.963808	0.422699	0.674888	0.045*
C39	0.61114 (12)	0.23285 (8)	0.46200 (7)	0.0285 (2)
C40	0.51769 (14)	0.25180 (9)	0.41304 (8)	0.0353 (3)
H40	0.424591	0.267589	0.434044	0.042*
C41	0.55892 (15)	0.24792 (10)	0.33351 (8)	0.0408 (3)
H41	0.494024	0.261266	0.300357	0.049*
C42	0.69418 (15)	0.22468 (9)	0.30227 (8)	0.0405 (3)
H42	0.722094	0.221702	0.247937	0.049*
C43	0.78742 (14)	0.20604 (10)	0.35014 (9)	0.0424 (3)
H43	0.880424	0.190326	0.328850	0.051*
C44	0.74671 (13)	0.20998 (9)	0.42957 (8)	0.0369 (3)
H44	0.812284	0.196878	0.462273	0.044*
C45	0.89678 (18)	0.69732 (11)	0.43549 (10)	0.0546 (4)
H45	0.901928	0.682842	0.491021	0.065*
C46	0.99821 (17)	0.75277 (10)	0.37465 (10)	0.0504 (4)
H46	1.069780	0.775754	0.388603	0.060*
C47	0.99487 (15)	0.77500 (9)	0.29192 (9)	0.0435 (3)
C48	0.88343 (15)	0.73985 (10)	0.27753 (10)	0.0484 (4)
H48	0.873990	0.753889	0.222851	0.058*
C49	0.78732 (15)	0.68461 (10)	0.34342 (11)	0.0504 (4)
H49	0.713560	0.661011	0.331852	0.060*
C50	1.20258 (17)	0.86988 (12)	0.24494 (12)	0.0637 (5)
H50A	1.267695	0.901455	0.192839	0.096*
H50B	1.252073	0.822161	0.281093	0.096*
H50C	1.159873	0.915591	0.271836	0.096*
C51	1.09541 (19)	0.84148 (13)	0.14456 (10)	0.0656 (5)
H51A	1.184094	0.867545	0.108436	0.098*
H51B	1.020473	0.885300	0.129652	0.098*
H51C	1.081150	0.782071	0.138165	0.098*