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. 2015 Apr 30;71(Pt 5):564–566. doi: 10.1107/S2056989015008105
x y z Uiso*/Ueq Occ. (<1)
S1 0.46930 (6) 0.84811 (5) 0.73798 (2) 0.01893 (12)
O1 0.32141 (17) 0.72141 (14) 0.71224 (5) 0.0225 (3)
O2 0.39889 (18) 1.00090 (14) 0.73798 (6) 0.0295 (3)
O3 1.1266 (2) 1.00237 (18) 0.57740 (7) 0.0300 (3)
O4 1.5372 (2) 0.93656 (17) 0.59417 (7) 0.0322 (4)
O5 1.0118 (2) 1.06162 (16) 0.68669 (6) 0.0262 (3)
O6 1.7836 (2) 0.81480 (17) 0.51262 (7) 0.0312 (4)
N1 0.6732 (2) 0.85102 (16) 0.70803 (6) 0.0186 (3)
C1 0.7592 (3) 0.70129 (19) 0.70154 (7) 0.0186 (4)
H1A 0.7122 0.6373 0.7313 0.022*
H1B 0.9083 0.7186 0.7062 0.022*
N2 0.7612 (2) 0.46079 (15) 0.62443 (6) 0.0155 (3)
C2 0.6901 (2) 0.61873 (18) 0.64150 (7) 0.0164 (4)
H2A 0.5408 0.6063 0.6379 0.020*
H2B 0.7347 0.6877 0.6130 0.020*
C3 0.6882 (3) 0.3436 (2) 0.66417 (8) 0.0216 (4)
H3A 0.7416 0.2440 0.6522 0.026*
H3B 0.7462 0.3807 0.7039 0.026*
C4 0.4624 (3) 0.3141 (2) 0.66513 (9) 0.0320 (5)
H4A 0.4073 0.4116 0.6774 0.048*
H4B 0.4298 0.2395 0.6922 0.048*
H4C 0.4032 0.2722 0.6264 0.048*
C5 0.9904 (2) 0.4708 (2) 0.62907 (8) 0.0213 (4)
H5A 1.0404 0.5092 0.6694 0.026*
H5B 1.0311 0.3652 0.6203 0.026*
C6 1.0912 (3) 0.5746 (2) 0.58966 (8) 0.0291 (5)
H6A 1.0489 0.5345 0.5494 0.044*
H6B 1.2380 0.5770 0.5960 0.044*
H6C 1.0522 0.6798 0.5980 0.044*
C7 0.6761 (3) 0.4100 (2) 0.56254 (7) 0.0198 (4)
H7A 0.5270 0.4016 0.5615 0.024*
H7B 0.7194 0.4918 0.5386 0.024*
C8 0.7380 (3) 0.2575 (2) 0.53547 (8) 0.0281 (5)
H8A 0.8850 0.2656 0.5344 0.042*
H8B 0.6745 0.2333 0.4961 0.042*
H8C 0.6946 0.1750 0.5584 0.042*
C11 0.5230 (8) 0.8325 (6) 0.8086 (2) 0.0128 (14) 0.5020 (15)
C12 0.6299 (5) 0.9594 (4) 0.84523 (15) 0.0160 (7) 0.5020 (15)
C13 0.6466 (5) 0.9557 (4) 0.90455 (14) 0.0179 (8) 0.5020 (15)
H13 0.7179 1.0416 0.9285 0.021* 0.5020 (15)
C14 0.5630 (5) 0.8313 (4) 0.93024 (14) 0.0171 (8) 0.5020 (15)
C15 0.4656 (9) 0.7066 (5) 0.8933 (3) 0.0181 (11) 0.5020 (15)
H15 0.4075 0.6203 0.9100 0.022* 0.5020 (15)
C16 0.4474 (9) 0.6995 (8) 0.8334 (3) 0.0168 (12) 0.5020 (15)
C17 0.7393 (5) 1.1005 (4) 0.82250 (15) 0.0172 (8) 0.5020 (15)
H17 0.7186 1.0852 0.7794 0.021* 0.5020 (15)
C18 0.3527 (5) 0.5456 (4) 0.80066 (16) 0.0203 (8) 0.5020 (15)
H18 0.3777 0.5485 0.7591 0.024* 0.5020 (15)
C19 0.5849 (5) 0.8221 (4) 0.99530 (15) 0.0218 (8) 0.5020 (15)
H19 0.4485 0.7879 1.0074 0.026* 0.5020 (15)
C20 0.9656 (5) 1.1076 (5) 0.83905 (17) 0.0293 (10) 0.5020 (15)
H20A 0.9905 1.1284 0.8811 0.044* 0.5020 (15)
H20B 1.0375 1.1906 0.8211 0.044* 0.5020 (15)
H20C 1.0139 1.0083 0.8255 0.044* 0.5020 (15)
C21 0.6519 (6) 1.2506 (4) 0.84431 (19) 0.0331 (10) 0.5020 (15)
H21A 0.5071 1.2408 0.8328 0.050* 0.5020 (15)
H21B 0.7197 1.3375 0.8276 0.050* 0.5020 (15)
H21C 0.6731 1.2693 0.8865 0.050* 0.5020 (15)
C22 0.1266 (10) 0.5259 (6) 0.8042 (3) 0.0256 (14) 0.5020 (15)
H22A 0.0962 0.5164 0.8441 0.038* 0.5020 (15)
H22B 0.0684 0.4322 0.7792 0.038* 0.5020 (15)
H22C 0.0686 0.6163 0.7914 0.038* 0.5020 (15)
C23 0.4510 (6) 0.4075 (4) 0.82033 (17) 0.0281 (9) 0.5020 (15)
H23A 0.5970 0.4234 0.8172 0.042* 0.5020 (15)
H23B 0.3947 0.3125 0.7958 0.042* 0.5020 (15)
H23C 0.4243 0.3980 0.8605 0.042* 0.5020 (15)
C24 0.6614 (6) 0.9742 (4) 1.03185 (16) 0.0297 (9) 0.5020 (15)
H24A 0.6546 0.9616 1.0728 0.045* 0.5020 (15)
H24B 0.5775 1.0549 1.0221 0.045* 0.5020 (15)
H24C 0.8015 1.0042 1.0243 0.045* 0.5020 (15)
C25 0.7232 (11) 0.6981 (7) 1.0074 (3) 0.0307 (14) 0.5020 (15)
H25A 0.8594 0.7299 0.9969 0.046* 0.5020 (15)
H25B 0.6711 0.5996 0.9845 0.046* 0.5020 (15)
H25C 0.7278 0.6854 1.0485 0.046* 0.5020 (15)
C11' 0.5178 (9) 0.8031 (6) 0.8164 (2) 0.0110 (13) 0.4980 (15)
C16' 0.3975 (9) 0.6931 (8) 0.8416 (3) 0.0122 (15) 0.4980 (15)
C12' 0.7007 (5) 0.8740 (4) 0.84657 (14) 0.0149 (7) 0.4980 (15)
C13' 0.7689 (5) 0.8181 (4) 0.89710 (15) 0.0175 (8) 0.4980 (15)
H13' 0.8919 0.8650 0.9171 0.021* 0.4980 (15)
C14' 0.6617 (5) 0.6952 (4) 0.91930 (14) 0.0165 (8) 0.4980 (15)
C15' 0.4741 (8) 0.6404 (5) 0.8922 (2) 0.0129 (10) 0.4980 (15)
H15' 0.3936 0.5636 0.9086 0.015* 0.4980 (15)
C17' 0.8201 (5) 1.0221 (4) 0.83205 (14) 0.0149 (7) 0.4980 (15)
H17' 0.7618 1.0467 0.7941 0.018* 0.4980 (15)
C18' 0.1755 (5) 0.6347 (5) 0.82125 (16) 0.0201 (8) 0.4980 (15)
H18' 0.1335 0.6925 0.7887 0.024* 0.4980 (15)
C19' 0.7393 (6) 0.6336 (5) 0.97372 (18) 0.0202 (8) 0.4980 (15)
H19' 0.6572 0.5330 0.9764 0.024* 0.4980 (15)
C20' 1.0444 (5) 1.0021 (4) 0.82672 (18) 0.0213 (8) 0.4980 (15)
H20D 1.1134 1.0970 0.8155 0.032* 0.4980 (15)
H20E 1.0571 0.9148 0.7974 0.032* 0.4980 (15)
H20F 1.1056 0.9817 0.8639 0.032* 0.4980 (15)
C21' 0.7914 (6) 1.1560 (4) 0.87833 (16) 0.0231 (8) 0.4980 (15)
H21D 0.8426 1.1322 0.9162 0.035* 0.4980 (15)
H21E 0.6476 1.1696 0.8790 0.035* 0.4980 (15)
H21F 0.8657 1.2516 0.8694 0.035* 0.4980 (15)
C22' 0.0387 (5) 0.6696 (5) 0.87050 (16) 0.0266 (9) 0.4980 (15)
H22D −0.1029 0.6520 0.8552 0.040* 0.4980 (15)
H22E 0.0701 0.7778 0.8875 0.040* 0.4980 (15)
H22F 0.0618 0.6011 0.9001 0.040* 0.4980 (15)
C23' 0.1484 (11) 0.4617 (6) 0.7993 (3) 0.0250 (13) 0.4980 (15)
H23D 0.1894 0.4026 0.8305 0.037* 0.4980 (15)
H23E 0.2321 0.4417 0.7669 0.037* 0.4980 (15)
H23F 0.0064 0.4298 0.7864 0.037* 0.4980 (15)
C24' 0.7064 (13) 0.7460 (9) 1.0273 (3) 0.0349 (15) 0.4980 (15)
H24D 0.7516 0.7031 1.0622 0.052* 0.4980 (15)
H24E 0.5627 0.7599 1.0280 0.052* 0.4980 (15)
H24F 0.7840 0.8463 1.0257 0.052* 0.4980 (15)
C25' 0.9588 (6) 0.6021 (5) 0.97315 (18) 0.0364 (11) 0.4980 (15)
H25D 0.9743 0.5244 0.9405 0.055* 0.4980 (15)
H25E 1.0009 0.5633 1.0092 0.055* 0.4980 (15)
H25F 1.0428 0.6982 0.9694 0.055* 0.4980 (15)
H4D 1.414 (3) 0.946 (2) 0.5910 (9) 0.036 (7)*
H3C 1.081 (3) 1.025 (3) 0.6124 (11) 0.048 (7)*
H3D 1.036 (4) 0.937 (3) 0.5591 (12) 0.065 (9)*
H5C 1.110 (4) 1.033 (3) 0.7046 (10) 0.049 (8)*
H6D 1.695 (4) 0.853 (3) 0.5332 (10) 0.048 (7)*
H6E 1.794 (4) 0.866 (3) 0.4853 (11) 0.056 (9)*
H5D 0.909 (4) 1.010 (3) 0.6956 (11) 0.065 (9)*
H4E 1.565 (4) 0.923 (3) 0.6322 (14) 0.094 (11)*