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)* |