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. 2015 Jul 15;71(Pt 8):o576–o577. doi: 10.1107/S2056989015012335
x y z Uiso*/Ueq
C1 0.2568 (2) 0.43649 (19) 0.54143 (6) 0.0422 (6)
H1 0.3404 0.4330 0.5358 0.051*
C2 0.2385 (2) 0.3917 (2) 0.58046 (6) 0.0505 (6)
H2A 0.3022 0.4132 0.5968 0.061*
H2B 0.1671 0.4198 0.5911 0.061*
C3 0.2312 (2) 0.2773 (2) 0.58093 (7) 0.0527 (7)
H3A 0.3069 0.2479 0.5751 0.063*
H3B 0.2081 0.2538 0.6061 0.063*
C4 0.1451 (2) 0.24306 (19) 0.55241 (6) 0.0401 (5)
C5 0.1853 (2) 0.26898 (18) 0.51258 (6) 0.0359 (5)
H5 0.2602 0.2362 0.5067 0.043*
C6 0.0911 (2) 0.23517 (18) 0.48488 (6) 0.0388 (5)
H6A 0.1250 0.2038 0.4623 0.047*
H6B 0.0387 0.1860 0.4968 0.047*
C7 0.02808 (19) 0.33336 (18) 0.47485 (6) 0.0364 (5)
H7 −0.0564 0.3221 0.4754 0.044*
C8 0.06474 (19) 0.37144 (19) 0.43617 (6) 0.0380 (5)
C9 0.19841 (18) 0.37717 (18) 0.43412 (6) 0.0362 (5)
C10 0.25048 (19) 0.41825 (18) 0.47103 (6) 0.0369 (5)
H10 0.3308 0.3927 0.4721 0.044*
C11 0.19213 (18) 0.38589 (18) 0.50856 (6) 0.0342 (5)
C12 0.2580 (3) 0.5349 (2) 0.46378 (7) 0.0541 (7)
H12A 0.2160 0.5725 0.4834 0.065*
H12B 0.3387 0.5574 0.4640 0.065*
C13 0.2039 (2) 0.5545 (2) 0.42508 (7) 0.0503 (6)
H13 0.2413 0.6133 0.4124 0.060*
C14 0.2339 (2) 0.4561 (2) 0.40577 (6) 0.0454 (6)
H14 0.3185 0.4527 0.4022 0.054*
C15 0.0062 (2) 0.4726 (2) 0.42595 (7) 0.0480 (6)
H15A −0.0228 0.4664 0.4000 0.058*
H15B −0.0612 0.4803 0.4424 0.058*
C16 0.0749 (3) 0.5707 (2) 0.42826 (7) 0.0531 (7)
H16 0.0586 0.6035 0.4529 0.064*
C17 0.06348 (18) 0.40758 (17) 0.50614 (6) 0.0336 (5)
H17 0.0497 0.4792 0.4982 0.040*
C18 0.0243 (2) 0.28618 (19) 0.55827 (7) 0.0415 (5)
H18A −0.0319 0.2410 0.5460 0.050*
H18B 0.0070 0.2875 0.5854 0.050*
C19 0.0950 (2) 0.0736 (2) 0.57788 (7) 0.0531 (7)
C20 0.3107 (4) 0.6053 (3) 0.55720 (12) 0.0920 (12)
H20A 0.3241 0.5891 0.5836 0.138*
H20B 0.2859 0.6760 0.5550 0.138*
H20C 0.3814 0.5956 0.5430 0.138*
C21 −0.0699 (4) 0.6774 (3) 0.40392 (12) 0.1110 (17)
H21A −0.1243 0.6210 0.4037 0.167*
H21B −0.0878 0.7241 0.3834 0.167*
H21C −0.0751 0.7133 0.4278 0.167*
C22 0.2309 (3) 0.4802 (3) 0.34001 (8) 0.0855 (11)
H22A 0.2215 0.5538 0.3417 0.128*
H22B 0.1949 0.4556 0.3170 0.128*
H22C 0.3124 0.4635 0.3396 0.128*
C23 −0.1048 (2) 0.4258 (2) 0.54681 (7) 0.0426 (5)
H23A −0.1374 0.4002 0.5706 0.051*
H23B −0.1514 0.3981 0.5261 0.051*
C24 −0.1135 (3) 0.5397 (2) 0.54635 (9) 0.0624 (8)
H24A −0.0592 0.5682 0.5644 0.094*
H24B −0.1912 0.5600 0.5532 0.094*
H24C −0.0957 0.5648 0.5212 0.094*
C25 0.39217 (18) 0.08850 (16) 0.71788 (6) 0.0320 (5)
H25 0.4767 0.0942 0.7212 0.038*
C26 0.3616 (2) 0.14105 (18) 0.68090 (6) 0.0408 (5)
H26A 0.4200 0.1237 0.6619 0.049*
H26B 0.2873 0.1148 0.6720 0.049*
C27 0.3544 (2) 0.25473 (18) 0.68429 (6) 0.0399 (5)
H27A 0.3261 0.2841 0.6605 0.048*
H27B 0.4311 0.2831 0.6894 0.048*
C28 0.27342 (18) 0.28149 (16) 0.71598 (6) 0.0313 (5)
C29 0.32419 (18) 0.24848 (16) 0.75345 (6) 0.0309 (4)
H29 0.3994 0.2820 0.7582 0.037*
C30 0.2373 (2) 0.27287 (16) 0.78494 (6) 0.0364 (5)
H30A 0.2768 0.3006 0.8072 0.044*
H30B 0.1802 0.3228 0.7762 0.044*
C31 0.18008 (18) 0.17164 (16) 0.79424 (6) 0.0334 (5)
H31 0.0956 0.1804 0.7967 0.040*
C32 0.22999 (19) 0.12554 (17) 0.83008 (6) 0.0350 (5)
C33 0.36444 (19) 0.12486 (17) 0.82810 (6) 0.0338 (5)
C34 0.40731 (17) 0.09500 (16) 0.78846 (6) 0.0312 (4)
H34 0.4846 0.1263 0.7856 0.037*
C35 0.33562 (16) 0.13118 (15) 0.75396 (5) 0.0272 (4)
C36 0.42728 (19) −0.02177 (18) 0.79183 (6) 0.0383 (5)
H36A 0.3865 −0.0580 0.7716 0.046*
H36B 0.5097 −0.0376 0.7900 0.046*
C37 0.38056 (19) −0.05397 (17) 0.83042 (6) 0.0361 (5)
H37 0.4222 −0.1147 0.8401 0.043*
C38 0.41089 (19) 0.03980 (18) 0.85266 (6) 0.0369 (5)
H38 0.4959 0.0458 0.8539 0.044*
C39 0.17956 (19) 0.01971 (18) 0.83848 (6) 0.0391 (5)
H39A 0.1624 0.0166 0.8656 0.047*
H39B 0.1059 0.0142 0.8250 0.047*
C40 0.2514 (2) −0.07378 (17) 0.82849 (6) 0.0366 (5)
H40 0.2319 −0.0947 0.8024 0.044*
C41 0.20902 (16) 0.10515 (16) 0.75957 (6) 0.0284 (4)
H41 0.1999 0.0317 0.7657 0.034*
C42 0.15309 (19) 0.23520 (17) 0.71190 (6) 0.0367 (5)
H42A 0.0981 0.2770 0.7262 0.044*
H42B 0.1304 0.2374 0.6852 0.044*
C43 0.21456 (19) 0.45045 (17) 0.69410 (6) 0.0368 (5)
C44 0.4515 (3) −0.0713 (2) 0.69438 (9) 0.0706 (9)
H44A 0.4605 −0.0428 0.6692 0.106*
H44B 0.4286 −0.1425 0.6924 0.106*
H44C 0.5242 −0.0667 0.7079 0.106*
C45 0.4057 (3) −0.0248 (2) 0.91444 (7) 0.0575 (7)
H45A 0.3667 −0.0890 0.9092 0.086*
H45B 0.3901 −0.0041 0.9403 0.086*
H45C 0.4882 −0.0337 0.9110 0.086*
C46 0.1203 (2) −0.2031 (2) 0.84451 (8) 0.0578 (7)
H46A 0.0578 −0.1553 0.8490 0.087*
H46B 0.1102 −0.2630 0.8604 0.087*
H46C 0.1200 −0.2236 0.8182 0.087*
C47 0.02761 (19) 0.09681 (19) 0.72501 (7) 0.0428 (6)
H47A −0.0084 0.1189 0.7013 0.051*
H47B −0.0132 0.1307 0.7458 0.051*
C48 0.0124 (2) −0.0161 (2) 0.72891 (10) 0.0645 (8)
H48A 0.0617 −0.0509 0.7109 0.097*
H48B −0.0675 −0.0339 0.7241 0.097*
H48C 0.0332 −0.0368 0.7543 0.097*
C1' 0.0897 (2) −0.0336 (2) 0.56605 (8) 0.0553 (7)
C2' 0.0381 (2) −0.1087 (3) 0.58835 (9) 0.0642 (8)
C3' 0.0275 (3) −0.2063 (3) 0.57384 (13) 0.0817 (11)
H3' −0.0092 −0.2571 0.5883 0.098*
C4' 0.0689 (4) −0.2303 (3) 0.53928 (13) 0.0997 (14)
H4' 0.0612 −0.2974 0.5300 0.120*
C5' 0.1214 (5) −0.1580 (3) 0.51803 (12) 0.1061 (15)
H5' 0.1517 −0.1752 0.4942 0.127*
C6' 0.1303 (4) −0.0612 (3) 0.53097 (9) 0.0766 (10)
H6' 0.1653 −0.0114 0.5156 0.092*
C1'' 0.22222 (19) 0.55868 (17) 0.70302 (6) 0.0365 (5)
C2'' 0.1771 (3) 0.6321 (2) 0.67866 (8) 0.0542 (7)
C3'' 0.1854 (3) 0.7340 (2) 0.68911 (10) 0.0672 (9)
H3'' 0.1571 0.7846 0.6727 0.081*
C4'' 0.2335 (3) 0.7625 (2) 0.72248 (10) 0.0643 (8)
H4'' 0.2361 0.8321 0.7292 0.077*
C5'' 0.2778 (2) 0.6908 (2) 0.74615 (8) 0.0548 (7)
H5'' 0.3122 0.7106 0.7691 0.066*
C6'' 0.2721 (2) 0.59137 (19) 0.73669 (7) 0.0429 (5)
H6'' 0.3029 0.5424 0.7533 0.051*
N1 −0.0034 (3) −0.0889 (3) 0.62340 (8) 0.0928 (10)
H1A 0.0242 −0.0281 0.6312 0.111*
H1B 0.0201 −0.1384 0.6394 0.111*
N2 0.01194 (16) 0.38839 (15) 0.54309 (5) 0.0373 (4)
N3 0.1290 (3) 0.6066 (2) 0.64485 (7) 0.0889 (10)
H3C 0.0735 0.6526 0.6394 0.107*
H3D 0.0974 0.5438 0.6467 0.107*
N4 0.14633 (14) 0.13030 (14) 0.72516 (5) 0.0328 (4)
O1 0.0612 (2) 0.10686 (18) 0.60764 (5) 0.0740 (6)
O2 0.14170 (17) 0.13201 (13) 0.55120 (4) 0.0500 (4)
O3 0.24945 (15) 0.28229 (13) 0.42563 (4) 0.0443 (4)
H3 0.2200 0.2586 0.4061 0.066*
O4 0.02651 (16) 0.29539 (14) 0.41009 (5) 0.0487 (4)
H4 0.0438 0.3130 0.3882 0.073*
O5 0.17912 (16) 0.43398 (15) 0.37103 (4) 0.0538 (5)
O6 0.0426 (2) 0.63931 (16) 0.39921 (6) 0.0710 (6)
O7 0.22516 (17) 0.54113 (14) 0.54284 (5) 0.0554 (5)
O8 0.16607 (18) 0.41487 (13) 0.66696 (5) 0.0538 (5)
O9 0.26648 (14) 0.39190 (11) 0.71983 (4) 0.0373 (3)
O10 0.36612 (14) −0.01612 (12) 0.71417 (4) 0.0407 (4)
O11 0.19519 (16) 0.19342 (13) 0.85988 (4) 0.0490 (4)
H11 0.2113 0.1673 0.8806 0.059*
O12 0.36556 (16) 0.05052 (14) 0.88956 (4) 0.0481 (4)
O13 0.22545 (14) −0.15629 (13) 0.85308 (4) 0.0448 (4)
O14 0.41392 (15) 0.21944 (12) 0.83770 (4) 0.0441 (4)
H14A 0.3753 0.2467 0.8599 0.053*