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Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015521/bt6477sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015521/bt6477Isup2.hkl |
CCDC reference: 248765
Key indicators
- Single-crystal X-ray study
- T = 153 K
- Mean
(C-C) = 0.003 Å
- R factor = 0.059
- wR factor = 0.166
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.136 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.14 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B .. O1 .. 2.64 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H10B .. O1 .. 2.63 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H5 .. O2 .. 2.69 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B .. O5 .. 2.63 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 11
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.
2C19H33N2+·C4H2O42−·2C4H4O4 | F(000) = 1000 |
Mr = 925.15 | Dx = 1.263 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 10.6692 (15) Å | Cell parameters from 4119 reflections |
b = 17.257 (2) Å | θ = 2.2–30.0° |
c = 13.3990 (18) Å | µ = 0.09 mm−1 |
β = 99.70 (2)° | T = 153 K |
V = 2431.8 (6) Å3 | Prism, colourless |
Z = 2 | 0.40 × 0.28 × 0.27 mm |
Bruker SMART 1000 CCD diffractometer | 3349 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.136 |
Graphite monochromator | θmax = 26.4°, θmin = 1.9° |
Detector resolution: 8.192 pixels mm-1 | h = −10→13 |
ω scans | k = −20→21 |
15020 measured reflections | l = −15→16 |
4981 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.166 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.98 | w = 1/[σ2(Fo2) + (0.089P)2] where P = (Fo2 + 2Fc2)/3 |
4981 reflections | (Δ/σ)max < 0.001 |
310 parameters | Δρmax = 0.43 e Å−3 |
0 restraints | Δρmin = −0.36 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 8.6553 (0.0099) x - 8.7761 (0.0195) y + 1.9805 (0.0213) z = 2.1321 (0.0132) * -0.0198 (0.0014) C9 * 0.0206 (0.0015) C2' * -0.0137 (0.0010) C3' * 0.0129 (0.0009) C5' 0.6278 (0.0040) C4' Rms deviation of fitted atoms = 0.0171 |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.35772 (18) | 0.11651 (11) | 0.61692 (14) | 0.0234 (4) | |
H1 | 0.4024 | 0.0728 | 0.6572 | 0.028* | |
C8 | 0.36827 (18) | 0.10367 (12) | 0.50560 (14) | 0.0247 (4) | |
H8A | 0.4590 | 0.1020 | 0.4981 | 0.030* | |
H8B | 0.3291 | 0.0534 | 0.4824 | 0.030* | |
N7 | 0.30293 (15) | 0.16735 (10) | 0.44239 (11) | 0.0236 (4) | |
C6 | 0.16856 (18) | 0.17370 (13) | 0.45523 (14) | 0.0280 (5) | |
H6A | 0.1224 | 0.1262 | 0.4288 | 0.034* | |
H6B | 0.1288 | 0.2183 | 0.4155 | 0.034* | |
C5 | 0.15652 (19) | 0.18457 (12) | 0.56705 (14) | 0.0275 (5) | |
H5 | 0.0641 | 0.1869 | 0.5721 | 0.033* | |
C4 | 0.21858 (18) | 0.26044 (12) | 0.60754 (15) | 0.0273 (5) | |
H4A | 0.1757 | 0.3043 | 0.5682 | 0.033* | |
H4B | 0.2084 | 0.2672 | 0.6791 | 0.033* | |
N3 | 0.35747 (15) | 0.26084 (9) | 0.60017 (12) | 0.0232 (4) | |
H03 | 0.362 (2) | 0.2541 (14) | 0.5353 (17) | 0.035 (6)* | |
C2 | 0.42444 (18) | 0.19231 (12) | 0.65512 (14) | 0.0245 (4) | |
H2A | 0.4246 | 0.1977 | 0.7287 | 0.029* | |
H2B | 0.5139 | 0.1910 | 0.6441 | 0.029* | |
C9 | 0.21703 (19) | 0.11596 (12) | 0.63193 (14) | 0.0262 (5) | |
C2' | 0.1494 (2) | 0.03711 (14) | 0.59840 (17) | 0.0368 (5) | |
H2'A | 0.0813 | 0.0453 | 0.5394 | 0.044* | |
H2'B | 0.2115 | −0.0003 | 0.5790 | 0.044* | |
C3' | 0.0940 (3) | 0.00624 (16) | 0.68649 (18) | 0.0506 (7) | |
H3'A | 0.0959 | −0.0511 | 0.6880 | 0.061* | |
H3'B | 0.0052 | 0.0240 | 0.6837 | 0.061* | |
C5' | 0.2014 (2) | 0.12235 (13) | 0.74524 (15) | 0.0320 (5) | |
H5'A | 0.2784 | 0.1452 | 0.7862 | 0.038* | |
H5'B | 0.1272 | 0.1551 | 0.7523 | 0.038* | |
C4' | 0.1817 (3) | 0.04045 (15) | 0.77877 (18) | 0.0473 (6) | |
H4'A | 0.1405 | 0.0396 | 0.8397 | 0.057* | |
H4'B | 0.2632 | 0.0119 | 0.7933 | 0.057* | |
C10' | 0.31035 (19) | 0.15774 (12) | 0.33425 (14) | 0.0276 (5) | |
H10C | 0.2566 | 0.1978 | 0.2952 | 0.033* | |
H10D | 0.2744 | 0.1066 | 0.3116 | 0.033* | |
C11' | 0.4420 (2) | 0.16332 (12) | 0.30956 (14) | 0.0287 (5) | |
H11' | 0.4899 | 0.2117 | 0.3324 | 0.034* | |
C12' | 0.5211 (2) | 0.09183 (14) | 0.30533 (16) | 0.0351 (5) | |
H12C | 0.6142 | 0.0964 | 0.3267 | 0.042* | |
H12D | 0.4844 | 0.0416 | 0.3216 | 0.042* | |
C13' | 0.4624 (2) | 0.13151 (15) | 0.20962 (15) | 0.0366 (5) | |
H13C | 0.3897 | 0.1057 | 0.1668 | 0.044* | |
H13D | 0.5195 | 0.1606 | 0.1719 | 0.044* | |
C10 | 0.4205 (2) | 0.33667 (13) | 0.63367 (15) | 0.0335 (5) | |
H10A | 0.3654 | 0.3798 | 0.6038 | 0.040* | |
H10B | 0.4300 | 0.3408 | 0.7083 | 0.040* | |
C11 | 0.5478 (2) | 0.34437 (12) | 0.60311 (15) | 0.0319 (5) | |
H11 | 0.6162 | 0.3099 | 0.6389 | 0.038* | |
C12 | 0.5887 (2) | 0.42340 (14) | 0.57532 (19) | 0.0421 (6) | |
H12A | 0.5286 | 0.4669 | 0.5772 | 0.050* | |
H12B | 0.6796 | 0.4372 | 0.5948 | 0.050* | |
C13 | 0.5543 (2) | 0.36278 (15) | 0.49550 (18) | 0.0415 (6) | |
H13A | 0.4731 | 0.3690 | 0.4481 | 0.050* | |
H13B | 0.6241 | 0.3393 | 0.4656 | 0.050* | |
C14 | 0.32376 (17) | 0.28376 (12) | −0.04895 (14) | 0.0258 (4) | |
C15 | 0.27210 (19) | 0.33457 (12) | 0.02459 (15) | 0.0272 (4) | |
H15 | 0.2172 | 0.3756 | −0.0021 | 0.033* | |
C16 | 0.29699 (18) | 0.32676 (12) | 0.12383 (14) | 0.0261 (4) | |
H16 | 0.3496 | 0.2853 | 0.1526 | 0.031* | |
C17 | 0.24376 (18) | 0.38203 (12) | 0.19196 (15) | 0.0267 (5) | |
O1 | 0.32191 (16) | 0.30298 (9) | −0.13644 (10) | 0.0389 (4) | |
O2 | 0.37336 (14) | 0.21865 (9) | −0.00873 (10) | 0.0303 (4) | |
H02 | 0.429 (3) | 0.1930 (17) | −0.051 (2) | 0.060 (8)* | |
O3 | 0.17613 (16) | 0.43585 (9) | 0.16025 (12) | 0.0420 (4) | |
O4 | 0.27529 (14) | 0.36312 (10) | 0.28825 (11) | 0.0351 (4) | |
H04 | 0.225 (3) | 0.395 (2) | 0.327 (2) | 0.084 (10)* | |
C18 | 0.56201 (18) | 0.08283 (11) | −0.07715 (13) | 0.0233 (4) | |
C19 | 0.48188 (18) | 0.03384 (11) | −0.02018 (13) | 0.0232 (4) | |
H19 | 0.4003 | 0.0527 | −0.0128 | 0.028* | |
O5 | 0.66722 (14) | 0.05652 (9) | −0.09153 (11) | 0.0354 (4) | |
O6 | 0.51953 (13) | 0.14893 (8) | −0.10649 (10) | 0.0270 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0230 (10) | 0.0234 (10) | 0.0223 (9) | 0.0015 (8) | −0.0004 (8) | 0.0033 (8) |
C8 | 0.0242 (10) | 0.0256 (11) | 0.0231 (10) | 0.0032 (8) | 0.0003 (8) | 0.0013 (8) |
N7 | 0.0218 (8) | 0.0278 (9) | 0.0195 (8) | 0.0033 (7) | −0.0013 (6) | 0.0008 (7) |
C6 | 0.0207 (10) | 0.0340 (12) | 0.0274 (10) | 0.0026 (9) | −0.0018 (8) | 0.0019 (9) |
C5 | 0.0182 (10) | 0.0346 (12) | 0.0288 (10) | 0.0014 (8) | 0.0011 (8) | 0.0013 (9) |
C4 | 0.0221 (10) | 0.0322 (12) | 0.0280 (10) | 0.0081 (9) | 0.0052 (8) | 0.0010 (8) |
N3 | 0.0244 (9) | 0.0235 (9) | 0.0212 (8) | 0.0011 (7) | 0.0026 (7) | −0.0009 (7) |
C2 | 0.0208 (10) | 0.0285 (11) | 0.0224 (9) | 0.0005 (8) | −0.0013 (8) | 0.0025 (8) |
C9 | 0.0245 (10) | 0.0293 (11) | 0.0239 (10) | −0.0049 (8) | 0.0012 (8) | −0.0024 (8) |
C2' | 0.0354 (12) | 0.0384 (14) | 0.0344 (12) | −0.0138 (10) | 0.0002 (10) | −0.0023 (10) |
C3' | 0.0631 (17) | 0.0417 (15) | 0.0491 (15) | −0.0210 (13) | 0.0153 (13) | −0.0032 (12) |
C5' | 0.0295 (11) | 0.0369 (13) | 0.0303 (11) | −0.0065 (9) | 0.0069 (9) | −0.0013 (9) |
C4' | 0.0674 (18) | 0.0397 (15) | 0.0360 (13) | −0.0042 (13) | 0.0128 (12) | 0.0042 (11) |
C10' | 0.0287 (11) | 0.0323 (12) | 0.0197 (10) | 0.0023 (9) | −0.0017 (8) | 0.0008 (8) |
C11' | 0.0301 (11) | 0.0288 (11) | 0.0264 (10) | −0.0047 (9) | 0.0026 (9) | −0.0010 (9) |
C12' | 0.0285 (11) | 0.0406 (13) | 0.0361 (12) | 0.0006 (10) | 0.0051 (9) | −0.0025 (10) |
C13' | 0.0332 (12) | 0.0512 (15) | 0.0257 (11) | −0.0078 (11) | 0.0054 (9) | −0.0027 (10) |
C10 | 0.0450 (13) | 0.0268 (12) | 0.0287 (11) | −0.0064 (10) | 0.0067 (10) | −0.0060 (9) |
C11 | 0.0283 (11) | 0.0266 (12) | 0.0361 (12) | −0.0052 (9) | −0.0083 (9) | 0.0049 (9) |
C12 | 0.0345 (13) | 0.0324 (13) | 0.0551 (15) | −0.0073 (10) | −0.0044 (11) | 0.0107 (11) |
C13 | 0.0360 (13) | 0.0463 (15) | 0.0439 (13) | −0.0007 (11) | 0.0117 (11) | 0.0056 (11) |
C14 | 0.0211 (10) | 0.0284 (11) | 0.0263 (10) | −0.0030 (8) | −0.0003 (8) | −0.0007 (8) |
C15 | 0.0246 (10) | 0.0247 (11) | 0.0308 (10) | 0.0002 (8) | 0.0004 (8) | 0.0016 (8) |
C16 | 0.0218 (10) | 0.0261 (11) | 0.0302 (11) | 0.0013 (8) | 0.0034 (8) | 0.0011 (8) |
C17 | 0.0224 (10) | 0.0257 (11) | 0.0315 (11) | −0.0031 (8) | 0.0030 (8) | −0.0016 (8) |
O1 | 0.0529 (10) | 0.0389 (9) | 0.0249 (8) | 0.0104 (8) | 0.0069 (7) | 0.0043 (6) |
O2 | 0.0369 (8) | 0.0276 (8) | 0.0266 (7) | 0.0076 (7) | 0.0064 (6) | 0.0019 (6) |
O3 | 0.0475 (10) | 0.0377 (10) | 0.0396 (9) | 0.0186 (8) | 0.0042 (7) | 0.0001 (7) |
O4 | 0.0372 (9) | 0.0417 (9) | 0.0267 (8) | 0.0108 (7) | 0.0064 (7) | −0.0022 (7) |
C18 | 0.0273 (11) | 0.0228 (10) | 0.0190 (9) | 0.0021 (8) | 0.0011 (8) | 0.0003 (8) |
C19 | 0.0224 (10) | 0.0271 (10) | 0.0199 (9) | 0.0015 (8) | 0.0028 (8) | 0.0007 (7) |
O5 | 0.0301 (8) | 0.0362 (9) | 0.0427 (9) | 0.0089 (7) | 0.0147 (7) | 0.0141 (7) |
O6 | 0.0291 (8) | 0.0238 (8) | 0.0282 (7) | 0.0029 (6) | 0.0049 (6) | 0.0040 (6) |
N3—C4 | 1.502 (2) | C10'—H10C | 0.9900 |
N3—C10 | 1.505 (3) | C10'—H10D | 0.9900 |
N3—C2 | 1.508 (2) | C11'—C13' | 1.497 (3) |
N7—C8 | 1.487 (2) | C11'—C12' | 1.501 (3) |
N7—C10' | 1.474 (2) | C11'—H11' | 1.0000 |
N7—C6 | 1.476 (2) | C12'—C13' | 1.495 (3) |
C1—C8 | 1.531 (3) | C12'—H12C | 0.9900 |
C1—C2 | 1.535 (3) | C12'—H12D | 0.9900 |
C1—C9 | 1.548 (3) | C13'—H13C | 0.9900 |
C1—H1 | 1.0000 | C13'—H13D | 0.9900 |
C8—H8A | 0.9900 | C10—C11 | 1.489 (3) |
C8—H8B | 0.9900 | C10—H10A | 0.9900 |
C6—C5 | 1.537 (3) | C10—H10B | 0.9900 |
C6—H6A | 0.9900 | C11—C13 | 1.490 (3) |
C6—H6B | 0.9900 | C11—C12 | 1.498 (3) |
C5—C4 | 1.525 (3) | C11—H11 | 1.0000 |
C5—C9 | 1.544 (3) | C12—C13 | 1.497 (4) |
C5—H5 | 1.0000 | C12—H12A | 0.9900 |
C4—H4A | 0.9900 | C12—H12B | 0.9900 |
C4—H4B | 0.9900 | C13—H13A | 0.9900 |
N3—H03 | 0.89 (2) | C13—H13B | 0.9900 |
C2—H2A | 0.9900 | C14—O1 | 1.215 (2) |
C2—H2B | 0.9900 | C14—O2 | 1.318 (2) |
C9—C5' | 1.559 (3) | C14—C15 | 1.492 (3) |
C9—C2' | 1.570 (3) | C15—C16 | 1.318 (3) |
C2'—C3' | 1.504 (3) | C15—H15 | 0.9500 |
C2'—H2'A | 0.9900 | C16—C17 | 1.497 (3) |
C2'—H2'B | 0.9900 | C16—H16 | 0.9500 |
C3'—C4' | 1.537 (3) | C17—O3 | 1.208 (2) |
C3'—H3'A | 0.9900 | C17—O4 | 1.318 (2) |
C3'—H3'B | 0.9900 | O2—H02 | 0.99 (3) |
C5'—C4' | 1.508 (3) | O4—H04 | 0.98 (3) |
C5'—H5'A | 0.9900 | C18—O5 | 1.255 (2) |
C5'—H5'B | 0.9900 | C18—O6 | 1.265 (2) |
C4'—H4'A | 0.9900 | C18—C19 | 1.499 (3) |
C4'—H4'B | 0.9900 | C19—C19i | 1.317 (4) |
C10'—C11' | 1.499 (3) | C19—H19 | 0.9500 |
C4—N3—C10 | 112.38 (15) | C5'—C4'—H4'B | 111.3 |
C4—N3—C2 | 110.85 (15) | C3'—C4'—H4'B | 111.3 |
C10—N3—C2 | 112.65 (15) | H4'A—C4'—H4'B | 109.2 |
C10'—N7—C6 | 109.69 (15) | N7—C10'—C11' | 114.65 (16) |
C10'—N7—C8 | 112.28 (15) | N7—C10'—H10C | 108.6 |
C6—N7—C8 | 111.08 (15) | C11'—C10'—H10C | 108.6 |
C8—C1—C2 | 110.01 (16) | N7—C10'—H10D | 108.6 |
C8—C1—C9 | 110.97 (16) | C11'—C10'—H10D | 108.6 |
C2—C1—C9 | 111.54 (16) | H10C—C10'—H10D | 107.6 |
C8—C1—H1 | 108.1 | C13'—C11'—C10' | 117.19 (18) |
C2—C1—H1 | 108.1 | C13'—C11'—C12' | 59.81 (15) |
C9—C1—H1 | 108.1 | C10'—C11'—C12' | 120.59 (18) |
N7—C8—C1 | 110.10 (15) | C13'—C11'—H11' | 115.9 |
N7—C8—H8A | 109.6 | C10'—C11'—H11' | 115.9 |
C1—C8—H8A | 109.6 | C12'—C11'—H11' | 115.9 |
N7—C8—H8B | 109.6 | C13'—C12'—C11' | 59.95 (14) |
C1—C8—H8B | 109.6 | C13'—C12'—H12C | 117.8 |
H8A—C8—H8B | 108.2 | C11'—C12'—H12C | 117.8 |
N7—C6—C5 | 111.41 (16) | C13'—C12'—H12D | 117.8 |
N7—C6—H6A | 109.3 | C11'—C12'—H12D | 117.8 |
C5—C6—H6A | 109.3 | H12C—C12'—H12D | 114.9 |
N7—C6—H6B | 109.3 | C12'—C13'—C11' | 60.24 (14) |
C5—C6—H6B | 109.3 | C12'—C13'—H13C | 117.7 |
H6A—C6—H6B | 108.0 | C11'—C13'—H13C | 117.7 |
C4—C5—C6 | 110.43 (16) | C12'—C13'—H13D | 117.7 |
C4—C5—C9 | 110.04 (16) | C11'—C13'—H13D | 117.7 |
C6—C5—C9 | 111.07 (16) | H13C—C13'—H13D | 114.9 |
C4—C5—H5 | 108.4 | C11—C10—N3 | 112.21 (17) |
C6—C5—H5 | 108.4 | C11—C10—H10A | 109.2 |
C9—C5—H5 | 108.4 | N3—C10—H10A | 109.2 |
N3—C4—C5 | 110.78 (15) | C11—C10—H10B | 109.2 |
N3—C4—H4A | 109.5 | N3—C10—H10B | 109.2 |
C5—C4—H4A | 109.5 | H10A—C10—H10B | 107.9 |
N3—C4—H4B | 109.5 | C10—C11—C13 | 118.62 (19) |
C5—C4—H4B | 109.5 | C10—C11—C12 | 117.8 (2) |
H4A—C4—H4B | 108.1 | C13—C11—C12 | 60.13 (16) |
C4—N3—H03 | 106.0 (15) | C10—C11—H11 | 116.2 |
C10—N3—H03 | 108.3 (15) | C13—C11—H11 | 116.2 |
C2—N3—H03 | 106.2 (15) | C12—C11—H11 | 116.2 |
N3—C2—C1 | 110.51 (15) | C13—C12—C11 | 59.66 (15) |
N3—C2—H2A | 109.5 | C13—C12—H12A | 117.8 |
C1—C2—H2A | 109.5 | C11—C12—H12A | 117.8 |
N3—C2—H2B | 109.5 | C13—C12—H12B | 117.8 |
C1—C2—H2B | 109.5 | C11—C12—H12B | 117.8 |
H2A—C2—H2B | 108.1 | H12A—C12—H12B | 114.9 |
C5—C9—C1 | 104.16 (15) | C11—C13—C12 | 60.21 (15) |
C5—C9—C5' | 113.00 (17) | C11—C13—H13A | 117.8 |
C1—C9—C5' | 113.05 (16) | C12—C13—H13A | 117.8 |
C5—C9—C2' | 112.03 (17) | C11—C13—H13B | 117.8 |
C1—C9—C2' | 112.15 (17) | C12—C13—H13B | 117.7 |
C5'—C9—C2' | 102.74 (16) | H13A—C13—H13B | 114.9 |
C3'—C2'—C9 | 107.76 (18) | O1—C14—O2 | 124.56 (19) |
C3'—C2'—H2'A | 110.2 | O1—C14—C15 | 121.92 (19) |
C9—C2'—H2'A | 110.2 | O2—C14—C15 | 113.49 (16) |
C3'—C2'—H2'B | 110.2 | C16—C15—C14 | 124.88 (19) |
C9—C2'—H2'B | 110.2 | C16—C15—H15 | 117.6 |
H2'A—C2'—H2'B | 108.5 | C14—C15—H15 | 117.6 |
C2'—C3'—C4' | 103.21 (19) | C15—C16—C17 | 121.15 (19) |
C2'—C3'—H3'A | 111.1 | C15—C16—H16 | 119.4 |
C4'—C3'—H3'A | 111.1 | C17—C16—H16 | 119.4 |
C2'—C3'—H3'B | 111.1 | O3—C17—O4 | 124.97 (19) |
C4'—C3'—H3'B | 111.1 | O3—C17—C16 | 122.74 (18) |
H3'A—C3'—H3'B | 109.1 | O4—C17—C16 | 112.24 (18) |
C4'—C5'—C9 | 105.48 (18) | C14—O2—H02 | 112.8 (16) |
C4'—C5'—H5'A | 110.6 | C17—O4—H04 | 108 (2) |
C9—C5'—H5'A | 110.6 | O5—C18—O6 | 124.13 (18) |
C4'—C5'—H5'B | 110.6 | O5—C18—C19 | 118.39 (17) |
C9—C5'—H5'B | 110.6 | O6—C18—C19 | 117.47 (16) |
H5'A—C5'—H5'B | 108.8 | C19i—C19—C18 | 123.8 (2) |
C5'—C4'—C3' | 102.52 (19) | C19i—C19—H19 | 118.1 |
C5'—C4'—H4'A | 111.3 | C18—C19—H19 | 118.1 |
C3'—C4'—H4'A | 111.3 | ||
C2—C1—C8—N7 | −62.3 (2) | C5—C9—C2'—C3' | −118.2 (2) |
C9—C1—C8—N7 | 61.7 (2) | C1—C9—C2'—C3' | 125.1 (2) |
C1—C8—N7—C10' | 179.98 (16) | C5'—C9—C2'—C3' | 3.4 (2) |
C1—C8—N7—C6 | −56.8 (2) | C9—C2'—C3'—C4' | −27.7 (3) |
C10'—N7—C6—C5 | −179.47 (16) | C5—C9—C5'—C4' | 143.8 (2) |
C8—N7—C6—C5 | 55.8 (2) | C1—C9—C5'—C4' | −98.2 (2) |
N7—C6—C5—C4 | 63.1 (2) | C2'—C9—C5'—C4' | 22.9 (2) |
N7—C6—C5—C9 | −59.2 (2) | C9—C5'—C4'—C3' | −40.3 (2) |
C6—C5—C4—N3 | −60.4 (2) | C2'—C3'—C4'—C5' | 41.8 (3) |
C9—C5—C4—N3 | 62.6 (2) | C6—N7—C10'—C11' | 170.70 (17) |
C5—C4—N3—C10 | 176.60 (16) | C8—N7—C10'—C11' | −65.3 (2) |
C5—C4—N3—C2 | −56.3 (2) | N7—C10'—C11'—C13' | 162.33 (18) |
C4—N3—C2—C1 | 54.04 (19) | N7—C10'—C11'—C12' | 93.0 (2) |
C10—N3—C2—C1 | −179.06 (15) | C10'—C11'—C12'—C13' | 105.7 (2) |
C8—C1—C2—N3 | 64.74 (19) | C10'—C11'—C13'—C12' | −111.3 (2) |
C9—C1—C2—N3 | −58.9 (2) | C4—N3—C10—C11 | −165.95 (17) |
C4—C5—C9—C1 | −62.87 (19) | C2—N3—C10—C11 | 68.0 (2) |
C6—C5—C9—C1 | 59.7 (2) | N3—C10—C11—C13 | 76.3 (2) |
C4—C5—C9—C5' | 60.2 (2) | N3—C10—C11—C12 | 145.58 (19) |
C6—C5—C9—C5' | −177.19 (16) | C10—C11—C12—C13 | −108.8 (2) |
C4—C5—C9—C2' | 175.69 (16) | C10—C11—C13—C12 | 107.5 (2) |
C6—C5—C9—C2' | −61.7 (2) | O1—C14—C15—C16 | −163.1 (2) |
C8—C1—C9—C5 | −61.45 (19) | O2—C14—C15—C16 | 15.1 (3) |
C2—C1—C9—C5 | 61.60 (19) | C14—C15—C16—C17 | 178.19 (18) |
C8—C1—C9—C5' | 175.50 (17) | C15—C16—C17—O3 | 0.1 (3) |
C2—C1—C9—C5' | −61.5 (2) | C15—C16—C17—O4 | 177.66 (19) |
C8—C1—C9—C2' | 59.9 (2) | O5—C18—C19—C19i | 3.5 (3) |
C2—C1—C9—C2' | −177.05 (16) | O6—C18—C19—C19i | −175.5 (2) |
Symmetry code: (i) −x+1, −y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H03···N7 | 0.89 (2) | 1.98 (2) | 2.645 (2) | 131 (2) |
O2—H02···O6 | 0.99 (3) | 1.52 (3) | 2.5067 (19) | 175 (3) |
O4—H04···O5ii | 0.98 (3) | 1.58 (3) | 2.544 (2) | 168 (3) |
C12′—H12D···O3iii | 0.99 | 2.54 | 3.495 (3) | 161 |
C6—H6B···O6ii | 0.99 | 2.57 | 3.484 (3) | 154 |
C2—H2A···O6iv | 0.99 | 2.42 | 3.271 (2) | 144 |
C4—H4B···O1iv | 0.99 | 2.64 | 3.500 (2) | 146 |
C10—H10B···O1iv | 0.99 | 2.63 | 3.468 (3) | 143 |
C5—H5···O2ii | 1.00 | 2.69 | 3.452 (3) | 133 |
C12—H12B···O5v | 0.99 | 2.63 | 3.452 (3) | 140 |
Symmetry codes: (ii) x−1/2, −y+1/2, z+1/2; (iii) −x+1/2, y−1/2, −z+1/2; (iv) x, y, z+1; (v) −x+3/2, y+1/2, −z+1/2. |
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