Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000315/ac6077sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000315/ac6077Isup2.hkl |
CCDC reference: 234870
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.002 Å
- R factor = 0.047
- wR factor = 0.128
- Data-to-parameter ratio = 24.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.24 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno et al., 2002); software used to prepare material for publication: WinGX (Farrugia, 1999).
C26H32N2O10 | F(000) = 1692 |
Mr = 532.54 | Dx = 1.320 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 229 reflections |
a = 11.201 (3) Å | θ = 2–31° |
b = 13.187 (3) Å | µ = 0.10 mm−1 |
c = 27.217 (5) Å | T = 120 K |
β = 91.390 (17)° | Block, colourless |
V = 4019.0 (16) Å3 | 0.40 × 0.40 × 0.30 mm |
Z = 6 |
Oxford Excalibur2 diffractometer | 9331 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.031 |
Graphite monochromator | θmax = 31.9°, θmin = 3.9° |
ω–2θ scans | h = −16→15 |
36677 measured reflections | k = −17→19 |
12774 independent reflections | l = −40→39 |
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)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.128 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0581P)2 + 0.8495P] where P = (Fo2 + 2Fc2)/3 |
12774 reflections | (Δ/σ)max = 0.001 |
514 parameters | Δρmax = 0.33 e Å−3 |
0 restraints | Δρmin = −0.27 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. |
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 | ||
O10 | 0.42776 (8) | 0.94121 (7) | 0.06004 (3) | 0.02067 (18) | |
O11 | 0.59216 (8) | 0.76999 (7) | 0.04571 (3) | 0.02143 (18) | |
O9 | 0.70924 (8) | 0.94325 (7) | 0.14969 (4) | 0.0265 (2) | |
O2 | 0.77188 (9) | 0.30900 (7) | 0.00260 (3) | 0.0259 (2) | |
C26 | 0.42198 (11) | 0.86765 (9) | 0.02122 (5) | 0.0202 (2) | |
H34A | 0.3812 | 0.8958 | −0.0075 | 0.024* | |
H34B | 0.3787 | 0.8080 | 0.0316 | 0.024* | |
C10 | 0.61501 (15) | 0.44583 (14) | 0.03286 (6) | 0.0407 (4) | |
H11A | 0.5653 | 0.4909 | 0.0511 | 0.061* | |
H11B | 0.5659 | 0.3969 | 0.0158 | 0.061* | |
H11C | 0.6595 | 0.4841 | 0.0095 | 0.061* | |
O12 | 0.43120 (9) | 0.59995 (8) | 0.10650 (4) | 0.0354 (2) | |
C39 | 0.8734 (2) | 0.54259 (16) | 0.27227 (7) | 0.0609 (6) | |
O1 | 0.99186 (8) | 0.43851 (7) | 0.05836 (3) | 0.02165 (18) | |
O6 | 0.50256 (8) | 1.32761 (7) | 0.19495 (3) | 0.02363 (19) | |
O4 | 0.89096 (9) | 0.14653 (7) | 0.18267 (4) | 0.0252 (2) | |
N3 | 0.88062 (9) | 0.33287 (8) | 0.12785 (4) | 0.0179 (2) | |
O13 | 0.37768 (8) | 0.74951 (8) | 0.13900 (4) | 0.0277 (2) | |
O8 | 0.68849 (9) | 1.06686 (8) | 0.09294 (4) | 0.0298 (2) | |
O7 | 0.42716 (9) | 1.17878 (8) | 0.22095 (4) | 0.0287 (2) | |
C17 | 0.52483 (11) | 1.02454 (9) | 0.14616 (4) | 0.0201 (2) | |
H18A | 0.4858 | 0.9590 | 0.1439 | 0.024* | |
H18B | 0.5327 | 1.0419 | 0.1807 | 0.024* | |
N2 | 0.44956 (10) | 1.09936 (8) | 0.12178 (4) | 0.0207 (2) | |
O5 | 0.72996 (9) | 0.19455 (7) | 0.22458 (4) | 0.0293 (2) | |
C18 | 0.64819 (11) | 1.01572 (9) | 0.12524 (5) | 0.0211 (2) | |
C6 | 1.00019 (11) | 0.36249 (9) | 0.13667 (4) | 0.0175 (2) | |
C1 | 1.05988 (11) | 0.41603 (9) | 0.09936 (4) | 0.0187 (2) | |
N1 | 0.67491 (10) | 0.65021 (8) | 0.12089 (4) | 0.0209 (2) | |
O3 | 0.69725 (9) | 0.39387 (8) | 0.06646 (4) | 0.0303 (2) | |
C5 | 1.06206 (11) | 0.34340 (9) | 0.18071 (5) | 0.0210 (2) | |
H5 | 1.0238 | 0.3098 | 0.2059 | 0.025* | |
C8 | 0.85331 (11) | 0.27578 (9) | 0.08309 (4) | 0.0187 (2) | |
H9A | 0.8165 | 0.2121 | 0.0922 | 0.022* | |
H9B | 0.9278 | 0.2598 | 0.0674 | 0.022* | |
C28 | 0.71353 (11) | 0.75511 (9) | 0.04874 (5) | 0.0192 (2) | |
C11 | 0.80431 (11) | 0.31290 (9) | 0.16864 (4) | 0.0195 (2) | |
H12A | 0.7221 | 0.3224 | 0.1576 | 0.023* | |
H12B | 0.8212 | 0.3630 | 0.1940 | 0.023* | |
C25 | 0.32242 (11) | 0.98580 (9) | 0.07325 (4) | 0.0187 (2) | |
C27 | 0.54802 (11) | 0.84024 (10) | 0.00944 (4) | 0.0211 (2) | |
H29A | 0.5504 | 0.8098 | −0.0230 | 0.025* | |
H29B | 0.5974 | 0.9007 | 0.0096 | 0.025* | |
C16 | 0.47328 (12) | 1.20372 (9) | 0.13453 (5) | 0.0224 (2) | |
H17A | 0.4186 | 1.2461 | 0.1155 | 0.027* | |
H17B | 0.5535 | 1.2201 | 0.1245 | 0.027* | |
C32 | 0.87880 (12) | 0.67718 (10) | 0.09227 (5) | 0.0240 (3) | |
H35 | 0.9089 | 0.6357 | 0.1173 | 0.029* | |
O15 | 0.80244 (11) | 0.52381 (8) | 0.22836 (4) | 0.0371 (3) | |
C35 | 0.45761 (12) | 0.67868 (10) | 0.12598 (5) | 0.0231 (3) | |
C34 | 0.58177 (11) | 0.71275 (10) | 0.14174 (5) | 0.0213 (2) | |
H37A | 0.5931 | 0.7825 | 0.1316 | 0.026* | |
H37B | 0.5890 | 0.7103 | 0.1773 | 0.026* | |
O14 | 0.81818 (11) | 0.68806 (8) | 0.20690 (4) | 0.0368 (3) | |
C4 | 1.18041 (12) | 0.37381 (10) | 0.18761 (5) | 0.0239 (3) | |
H4 | 1.2201 | 0.3609 | 0.2174 | 0.029* | |
C24 | 0.21066 (11) | 0.95488 (10) | 0.05602 (5) | 0.0226 (2) | |
H25 | 0.2035 | 0.8991 | 0.0353 | 0.027* | |
C12 | 0.81590 (11) | 0.20811 (9) | 0.19149 (4) | 0.0195 (2) | |
C21 | 0.23132 (12) | 1.12247 (10) | 0.11760 (5) | 0.0243 (3) | |
H22 | 0.2376 | 1.1793 | 0.1377 | 0.029* | |
C20 | 0.33417 (11) | 1.06965 (9) | 0.10546 (4) | 0.0194 (2) | |
C3 | 1.23886 (12) | 0.42295 (10) | 0.15046 (5) | 0.0246 (3) | |
H3 | 1.3183 | 0.4420 | 0.1549 | 0.030* | |
C29 | 0.79240 (12) | 0.79675 (10) | 0.01571 (5) | 0.0240 (3) | |
H32 | 0.7633 | 0.8356 | −0.0105 | 0.029* | |
C2 | 1.17875 (11) | 0.44407 (10) | 0.10621 (5) | 0.0228 (2) | |
H2 | 1.2183 | 0.4771 | 0.0812 | 0.027* | |
C15 | 0.46274 (11) | 1.23220 (10) | 0.18858 (5) | 0.0212 (2) | |
C7 | 1.04918 (11) | 0.48829 (10) | 0.01862 (4) | 0.0207 (2) | |
H8A | 1.1087 | 0.4444 | 0.0044 | 0.025* | |
H8B | 1.0878 | 0.5502 | 0.0299 | 0.025* | |
C30 | 0.91489 (12) | 0.78067 (11) | 0.02159 (5) | 0.0276 (3) | |
H33 | 0.9676 | 0.8101 | −0.0001 | 0.033* | |
C9 | 0.77212 (11) | 0.32838 (9) | 0.04596 (5) | 0.0200 (2) | |
C33 | 0.75585 (11) | 0.69393 (9) | 0.08838 (5) | 0.0195 (2) | |
C31 | 0.95733 (12) | 0.72111 (11) | 0.05957 (5) | 0.0274 (3) | |
H34 | 1.0390 | 0.7101 | 0.0635 | 0.033* | |
C22 | 0.11918 (12) | 1.09166 (11) | 0.10014 (5) | 0.0260 (3) | |
H23 | 0.0514 | 1.1275 | 0.1088 | 0.031* | |
C13 | 0.73840 (15) | 0.10145 (11) | 0.25267 (5) | 0.0319 (3) | |
H14A | 0.6739 | 0.0983 | 0.2752 | 0.048* | |
H14B | 0.8132 | 0.0998 | 0.2707 | 0.048* | |
H14C | 0.7337 | 0.0445 | 0.2307 | 0.048* | |
C37 | 0.71502 (12) | 0.56886 (10) | 0.15259 (5) | 0.0236 (3) | |
H40A | 0.7654 | 0.5238 | 0.1340 | 0.028* | |
H40B | 0.6461 | 0.5302 | 0.1626 | 0.028* | |
C23 | 0.10881 (12) | 1.00792 (11) | 0.06996 (5) | 0.0260 (3) | |
H24 | 0.0338 | 0.9866 | 0.0588 | 0.031* | |
C14 | 0.50594 (14) | 1.36456 (11) | 0.24498 (5) | 0.0293 (3) | |
H15A | 0.5356 | 1.4329 | 0.2456 | 0.044* | |
H15B | 0.5576 | 1.3222 | 0.2648 | 0.044* | |
H15C | 0.4269 | 1.3632 | 0.2578 | 0.044* | |
C38 | 0.78412 (12) | 0.60357 (11) | 0.19834 (5) | 0.0259 (3) | |
C19 | 0.83252 (12) | 0.92655 (11) | 0.13593 (6) | 0.0322 (3) | |
H20A | 0.8666 | 0.8733 | 0.1558 | 0.048* | |
H20B | 0.8775 | 0.9878 | 0.1411 | 0.048* | |
H20C | 0.8347 | 0.9076 | 0.1019 | 0.048* | |
C36 | 0.25480 (12) | 0.72707 (13) | 0.12555 (6) | 0.0335 (3) | |
H39A | 0.2045 | 0.7813 | 0.1362 | 0.050* | |
H39B | 0.2313 | 0.6650 | 0.1410 | 0.050* | |
H39C | 0.2471 | 0.7201 | 0.0905 | 0.050* | |
H42A | 0.8810 | 0.4813 | 0.2910 | 0.050* | |
H42B | 0.8359 | 0.5938 | 0.2916 | 0.050* | |
H42C | 0.9516 | 0.5656 | 0.2633 | 0.050* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O10 | 0.0180 (4) | 0.0212 (4) | 0.0228 (4) | 0.0001 (3) | 0.0012 (3) | −0.0064 (3) |
O11 | 0.0189 (4) | 0.0219 (4) | 0.0236 (4) | 0.0012 (3) | 0.0018 (3) | 0.0058 (3) |
O9 | 0.0222 (4) | 0.0226 (5) | 0.0349 (5) | 0.0013 (4) | 0.0025 (4) | −0.0004 (4) |
O2 | 0.0262 (5) | 0.0327 (5) | 0.0188 (4) | −0.0058 (4) | −0.0027 (4) | −0.0024 (4) |
C26 | 0.0227 (6) | 0.0202 (6) | 0.0177 (5) | 0.0006 (4) | −0.0012 (4) | −0.0029 (4) |
C10 | 0.0380 (9) | 0.0490 (10) | 0.0343 (8) | 0.0180 (7) | −0.0149 (7) | −0.0038 (7) |
O12 | 0.0296 (5) | 0.0286 (5) | 0.0482 (7) | −0.0086 (4) | 0.0027 (5) | −0.0059 (5) |
C39 | 0.0969 (17) | 0.0543 (12) | 0.0300 (9) | 0.0068 (11) | −0.0299 (10) | −0.0076 (8) |
O1 | 0.0212 (4) | 0.0250 (4) | 0.0186 (4) | −0.0057 (3) | −0.0022 (3) | 0.0065 (3) |
O6 | 0.0297 (5) | 0.0211 (4) | 0.0200 (4) | 0.0004 (4) | −0.0014 (4) | −0.0055 (3) |
O4 | 0.0301 (5) | 0.0197 (4) | 0.0260 (5) | 0.0031 (4) | 0.0025 (4) | 0.0007 (4) |
N3 | 0.0180 (5) | 0.0207 (5) | 0.0152 (4) | −0.0036 (4) | −0.0001 (4) | 0.0015 (4) |
O13 | 0.0221 (5) | 0.0313 (5) | 0.0297 (5) | 0.0021 (4) | 0.0007 (4) | −0.0004 (4) |
O8 | 0.0291 (5) | 0.0340 (5) | 0.0264 (5) | −0.0090 (4) | 0.0033 (4) | 0.0031 (4) |
O7 | 0.0323 (5) | 0.0307 (5) | 0.0234 (5) | −0.0050 (4) | 0.0066 (4) | −0.0031 (4) |
C17 | 0.0230 (6) | 0.0205 (6) | 0.0168 (5) | −0.0005 (5) | −0.0003 (4) | 0.0001 (4) |
N2 | 0.0231 (5) | 0.0174 (5) | 0.0215 (5) | −0.0005 (4) | −0.0029 (4) | −0.0016 (4) |
O5 | 0.0336 (5) | 0.0264 (5) | 0.0284 (5) | 0.0014 (4) | 0.0112 (4) | 0.0094 (4) |
C18 | 0.0232 (6) | 0.0202 (6) | 0.0200 (6) | −0.0051 (5) | −0.0002 (4) | −0.0053 (4) |
C6 | 0.0191 (5) | 0.0159 (5) | 0.0174 (5) | −0.0014 (4) | −0.0008 (4) | −0.0002 (4) |
C1 | 0.0206 (6) | 0.0163 (5) | 0.0191 (5) | −0.0011 (4) | −0.0016 (4) | 0.0004 (4) |
N1 | 0.0229 (5) | 0.0186 (5) | 0.0212 (5) | 0.0019 (4) | 0.0018 (4) | 0.0016 (4) |
O3 | 0.0293 (5) | 0.0373 (6) | 0.0239 (5) | 0.0119 (4) | −0.0072 (4) | −0.0046 (4) |
C5 | 0.0247 (6) | 0.0194 (6) | 0.0187 (5) | −0.0014 (5) | −0.0022 (5) | 0.0009 (4) |
C8 | 0.0202 (5) | 0.0177 (5) | 0.0183 (5) | −0.0033 (4) | −0.0008 (4) | −0.0001 (4) |
C28 | 0.0179 (5) | 0.0187 (5) | 0.0210 (6) | 0.0015 (4) | 0.0022 (4) | −0.0030 (4) |
C11 | 0.0214 (6) | 0.0181 (5) | 0.0190 (5) | −0.0001 (4) | 0.0024 (4) | 0.0021 (4) |
C25 | 0.0193 (5) | 0.0183 (5) | 0.0188 (5) | 0.0006 (4) | 0.0023 (4) | 0.0014 (4) |
C27 | 0.0260 (6) | 0.0217 (6) | 0.0156 (5) | 0.0031 (5) | 0.0017 (4) | 0.0008 (4) |
C16 | 0.0279 (6) | 0.0195 (6) | 0.0199 (6) | −0.0024 (5) | 0.0001 (5) | −0.0023 (4) |
C32 | 0.0233 (6) | 0.0238 (6) | 0.0248 (6) | 0.0035 (5) | −0.0013 (5) | −0.0045 (5) |
O15 | 0.0573 (7) | 0.0298 (5) | 0.0234 (5) | 0.0059 (5) | −0.0142 (5) | −0.0026 (4) |
C35 | 0.0240 (6) | 0.0241 (6) | 0.0212 (6) | −0.0018 (5) | 0.0035 (5) | 0.0047 (5) |
C34 | 0.0215 (6) | 0.0213 (6) | 0.0210 (6) | −0.0005 (5) | 0.0020 (5) | −0.0002 (5) |
O14 | 0.0484 (7) | 0.0317 (6) | 0.0302 (5) | −0.0104 (5) | −0.0039 (5) | −0.0071 (4) |
C4 | 0.0259 (6) | 0.0215 (6) | 0.0240 (6) | −0.0011 (5) | −0.0080 (5) | −0.0010 (5) |
C24 | 0.0214 (6) | 0.0210 (6) | 0.0254 (6) | −0.0020 (5) | 0.0008 (5) | −0.0010 (5) |
C12 | 0.0223 (6) | 0.0201 (6) | 0.0160 (5) | −0.0032 (5) | −0.0001 (4) | 0.0004 (4) |
C21 | 0.0282 (6) | 0.0237 (6) | 0.0212 (6) | 0.0030 (5) | 0.0034 (5) | −0.0017 (5) |
C20 | 0.0214 (6) | 0.0200 (6) | 0.0169 (5) | −0.0005 (4) | 0.0011 (4) | 0.0007 (4) |
C3 | 0.0205 (6) | 0.0230 (6) | 0.0302 (7) | −0.0032 (5) | −0.0058 (5) | −0.0007 (5) |
C29 | 0.0256 (6) | 0.0239 (6) | 0.0225 (6) | 0.0003 (5) | 0.0052 (5) | −0.0013 (5) |
C2 | 0.0205 (6) | 0.0219 (6) | 0.0259 (6) | −0.0046 (5) | 0.0000 (5) | 0.0022 (5) |
C15 | 0.0200 (6) | 0.0221 (6) | 0.0216 (6) | 0.0011 (5) | 0.0000 (4) | −0.0036 (5) |
C7 | 0.0230 (6) | 0.0202 (6) | 0.0190 (6) | −0.0050 (5) | 0.0016 (4) | 0.0042 (4) |
C30 | 0.0239 (6) | 0.0298 (7) | 0.0297 (7) | −0.0025 (5) | 0.0098 (5) | −0.0064 (5) |
C9 | 0.0195 (5) | 0.0202 (6) | 0.0204 (6) | −0.0048 (4) | −0.0007 (4) | −0.0011 (4) |
C33 | 0.0209 (6) | 0.0171 (5) | 0.0204 (6) | 0.0008 (4) | 0.0008 (4) | −0.0036 (4) |
C31 | 0.0199 (6) | 0.0306 (7) | 0.0318 (7) | 0.0024 (5) | 0.0030 (5) | −0.0106 (6) |
C22 | 0.0228 (6) | 0.0298 (7) | 0.0257 (6) | 0.0051 (5) | 0.0048 (5) | 0.0034 (5) |
C13 | 0.0460 (9) | 0.0265 (7) | 0.0236 (7) | −0.0049 (6) | 0.0045 (6) | 0.0080 (5) |
C37 | 0.0290 (7) | 0.0190 (6) | 0.0225 (6) | −0.0003 (5) | −0.0048 (5) | 0.0010 (5) |
C23 | 0.0177 (6) | 0.0305 (7) | 0.0297 (7) | −0.0017 (5) | 0.0014 (5) | 0.0035 (5) |
C14 | 0.0351 (7) | 0.0294 (7) | 0.0234 (6) | 0.0013 (6) | −0.0010 (5) | −0.0103 (5) |
C38 | 0.0290 (7) | 0.0267 (7) | 0.0219 (6) | 0.0022 (5) | −0.0015 (5) | −0.0031 (5) |
C19 | 0.0215 (6) | 0.0272 (7) | 0.0481 (9) | 0.0004 (5) | 0.0027 (6) | −0.0125 (6) |
C36 | 0.0213 (6) | 0.0456 (9) | 0.0338 (8) | −0.0007 (6) | 0.0013 (6) | 0.0078 (6) |
O10—C25 | 1.3740 (15) | C11—H12A | 0.9700 |
O10—C26 | 1.4345 (15) | C11—H12B | 0.9700 |
O11—C28 | 1.3741 (15) | C25—C24 | 1.3873 (18) |
O11—C27 | 1.4331 (15) | C25—C20 | 1.4153 (17) |
O9—C18 | 1.3423 (16) | C27—H29A | 0.9700 |
O9—C19 | 1.4562 (17) | C27—H29B | 0.9700 |
O2—C9 | 1.2074 (15) | C16—C15 | 1.5256 (18) |
C26—C27 | 1.4995 (18) | C16—H17A | 0.9700 |
C26—H34A | 0.9700 | C16—H17B | 0.9700 |
C26—H34B | 0.9700 | C32—C31 | 1.392 (2) |
C10—O3 | 1.4537 (17) | C32—C33 | 1.3962 (18) |
C10—H11A | 0.9600 | C32—H35 | 0.9300 |
C10—H11B | 0.9600 | O15—C38 | 1.3445 (17) |
C10—H11C | 0.9600 | C35—C34 | 1.5136 (18) |
O12—C35 | 1.1995 (17) | C34—H37A | 0.9700 |
C39—O15 | 1.441 (2) | C34—H37B | 0.9700 |
C39—H42A | 0.9585 | O14—C38 | 1.1988 (17) |
C39—H42B | 0.9590 | C4—C3 | 1.379 (2) |
C39—H42C | 0.9638 | C4—H4 | 0.9300 |
O1—C1 | 1.3684 (15) | C24—C23 | 1.3985 (19) |
O1—C7 | 1.4306 (14) | C24—H25 | 0.9300 |
O6—C15 | 1.3447 (16) | C21—C22 | 1.393 (2) |
O6—C14 | 1.4458 (16) | C21—C20 | 1.3928 (18) |
O4—C12 | 1.1973 (16) | C21—H22 | 0.9300 |
N3—C6 | 1.4101 (16) | C3—C2 | 1.3937 (18) |
N3—C11 | 1.4417 (16) | C3—H3 | 0.9300 |
N3—C8 | 1.4580 (15) | C29—C30 | 1.3936 (19) |
O13—C35 | 1.3472 (16) | C29—H32 | 0.9300 |
O13—C36 | 1.4461 (17) | C2—H2 | 0.9300 |
O8—C18 | 1.2043 (16) | C7—C7i | 1.511 (2) |
O7—C15 | 1.2036 (16) | C7—H8A | 0.9700 |
C17—N2 | 1.4483 (16) | C7—H8B | 0.9700 |
C17—C18 | 1.5118 (18) | C30—C31 | 1.374 (2) |
C17—H18A | 0.9700 | C30—H33 | 0.9300 |
C17—H18B | 0.9700 | C31—H34 | 0.9300 |
N2—C20 | 1.4120 (16) | C22—C23 | 1.380 (2) |
N2—C16 | 1.4424 (16) | C22—H23 | 0.9300 |
O5—C12 | 1.3461 (16) | C13—H14A | 0.9600 |
O5—C13 | 1.4483 (16) | C13—H14B | 0.9600 |
C6—C5 | 1.3928 (17) | C13—H14C | 0.9600 |
C6—C1 | 1.4177 (17) | C37—C38 | 1.5207 (18) |
C1—C2 | 1.3900 (17) | C37—H40A | 0.9700 |
N1—C33 | 1.4057 (16) | C37—H40B | 0.9700 |
N1—C37 | 1.4415 (16) | C23—H24 | 0.9300 |
N1—C34 | 1.4558 (16) | C14—H15A | 0.9600 |
O3—C9 | 1.3353 (16) | C14—H15B | 0.9600 |
C5—C4 | 1.3934 (18) | C14—H15C | 0.9600 |
C5—H5 | 0.9300 | C19—H20A | 0.9600 |
C8—C9 | 1.5116 (17) | C19—H20B | 0.9600 |
C8—H9A | 0.9700 | C19—H20C | 0.9600 |
C8—H9B | 0.9700 | C36—H39A | 0.9600 |
C28—C29 | 1.3887 (18) | C36—H39B | 0.9600 |
C28—C33 | 1.4195 (17) | C36—H39C | 0.9600 |
C11—C12 | 1.5196 (17) | ||
C25—O10—C26 | 117.28 (9) | N1—C34—C35 | 112.56 (11) |
C28—O11—C27 | 117.25 (10) | N1—C34—H37A | 109.1 |
C18—O9—C19 | 117.07 (11) | C35—C34—H37A | 109.1 |
O10—C26—C27 | 107.13 (10) | N1—C34—H37B | 109.1 |
O10—C26—H34A | 110.3 | C35—C34—H37B | 109.1 |
C27—C26—H34A | 110.3 | H37A—C34—H37B | 107.8 |
O10—C26—H34B | 110.3 | C3—C4—C5 | 120.21 (12) |
C27—C26—H34B | 110.3 | C3—C4—H4 | 119.9 |
H34A—C26—H34B | 108.5 | C5—C4—H4 | 119.9 |
O3—C10—H11A | 109.5 | C25—C24—C23 | 119.77 (12) |
O3—C10—H11B | 109.5 | C25—C24—H25 | 120.1 |
H11A—C10—H11B | 109.5 | C23—C24—H25 | 120.1 |
O3—C10—H11C | 109.5 | O4—C12—O5 | 124.13 (12) |
H11A—C10—H11C | 109.5 | O4—C12—C11 | 126.02 (11) |
H11B—C10—H11C | 109.5 | O5—C12—C11 | 109.83 (10) |
O15—C39—H42A | 109.7 | C22—C21—C20 | 121.16 (12) |
O15—C39—H42B | 109.6 | C22—C21—H22 | 119.4 |
H42A—C39—H42B | 109.7 | C20—C21—H22 | 119.4 |
O15—C39—H42C | 109.3 | C21—C20—N2 | 122.87 (11) |
H42A—C39—H42C | 109.3 | C21—C20—C25 | 118.21 (11) |
H42B—C39—H42C | 109.2 | N2—C20—C25 | 118.84 (11) |
C1—O1—C7 | 117.69 (9) | C4—C3—C2 | 119.97 (12) |
C15—O6—C14 | 115.97 (11) | C4—C3—H3 | 120.0 |
C6—N3—C11 | 119.85 (10) | C2—C3—H3 | 120.0 |
C6—N3—C8 | 117.67 (10) | C28—C29—C30 | 120.36 (13) |
C11—N3—C8 | 115.65 (10) | C28—C29—H32 | 119.8 |
C35—O13—C36 | 115.22 (11) | C30—C29—H32 | 119.8 |
N2—C17—C18 | 114.02 (10) | C1—C2—C3 | 120.25 (12) |
N2—C17—H18A | 108.7 | C1—C2—H2 | 119.9 |
C18—C17—H18A | 108.7 | C3—C2—H2 | 119.9 |
N2—C17—H18B | 108.7 | O7—C15—O6 | 124.60 (12) |
C18—C17—H18B | 108.7 | O7—C15—C16 | 126.63 (12) |
H18A—C17—H18B | 107.6 | O6—C15—C16 | 108.76 (11) |
C20—N2—C16 | 120.15 (10) | O1—C7—C7i | 105.52 (12) |
C20—N2—C17 | 118.25 (10) | O1—C7—H8A | 110.6 |
C16—N2—C17 | 115.98 (10) | C7i—C7—H8A | 110.6 |
C12—O5—C13 | 115.30 (11) | O1—C7—H8B | 110.6 |
O8—C18—O9 | 124.41 (12) | C7i—C7—H8B | 110.6 |
O8—C18—C17 | 126.44 (12) | H8A—C7—H8B | 108.8 |
O9—C18—C17 | 109.10 (11) | C31—C30—C29 | 119.67 (13) |
C5—C6—N3 | 123.18 (11) | C31—C30—H33 | 120.2 |
C5—C6—C1 | 118.23 (11) | C29—C30—H33 | 120.2 |
N3—C6—C1 | 118.58 (10) | O2—C9—O3 | 123.96 (12) |
O1—C1—C2 | 124.36 (11) | O2—C9—C8 | 122.92 (12) |
O1—C1—C6 | 115.41 (10) | O3—C9—C8 | 113.03 (11) |
C2—C1—C6 | 120.22 (11) | C32—C33—N1 | 122.51 (12) |
C33—N1—C37 | 119.05 (11) | C32—C33—C28 | 117.26 (12) |
C33—N1—C34 | 119.48 (10) | N1—C33—C28 | 120.20 (11) |
C37—N1—C34 | 113.84 (10) | C30—C31—C32 | 120.41 (13) |
C9—O3—C10 | 115.91 (11) | C30—C31—H34 | 119.8 |
C6—C5—C4 | 121.06 (12) | C32—C31—H34 | 119.8 |
C6—C5—H5 | 119.5 | C23—C22—C21 | 119.93 (12) |
C4—C5—H5 | 119.5 | C23—C22—H23 | 120.0 |
N3—C8—C9 | 115.61 (10) | C21—C22—H23 | 120.0 |
N3—C8—H9A | 108.4 | O5—C13—H14A | 109.5 |
C9—C8—H9A | 108.4 | O5—C13—H14B | 109.5 |
N3—C8—H9B | 108.4 | H14A—C13—H14B | 109.5 |
C9—C8—H9B | 108.4 | O5—C13—H14C | 109.5 |
H9A—C8—H9B | 107.4 | H14A—C13—H14C | 109.5 |
O11—C28—C29 | 123.28 (11) | H14B—C13—H14C | 109.5 |
O11—C28—C33 | 116.00 (11) | N1—C37—C38 | 114.28 (11) |
C29—C28—C33 | 120.72 (12) | N1—C37—H40A | 108.7 |
N3—C11—C12 | 115.78 (10) | C38—C37—H40A | 108.7 |
N3—C11—H12A | 108.3 | N1—C37—H40B | 108.7 |
C12—C11—H12A | 108.3 | C38—C37—H40B | 108.7 |
N3—C11—H12B | 108.3 | H40A—C37—H40B | 107.6 |
C12—C11—H12B | 108.3 | C22—C23—C24 | 120.30 (12) |
H12A—C11—H12B | 107.4 | C22—C23—H24 | 119.9 |
O10—C25—C24 | 124.01 (11) | C24—C23—H24 | 119.9 |
O10—C25—C20 | 115.40 (11) | O6—C14—H15A | 109.5 |
C24—C25—C20 | 120.57 (11) | O6—C14—H15B | 109.5 |
O11—C27—C26 | 108.63 (10) | H15A—C14—H15B | 109.5 |
O11—C27—H29A | 110.0 | O6—C14—H15C | 109.5 |
C26—C27—H29A | 110.0 | H15A—C14—H15C | 109.5 |
O11—C27—H29B | 110.0 | H15B—C14—H15C | 109.5 |
C26—C27—H29B | 110.0 | O14—C38—O15 | 124.45 (13) |
H29A—C27—H29B | 108.3 | O14—C38—C37 | 126.31 (13) |
N2—C16—C15 | 116.66 (11) | O15—C38—C37 | 109.23 (11) |
N2—C16—H17A | 108.1 | O9—C19—H20A | 109.5 |
C15—C16—H17A | 108.1 | O9—C19—H20B | 109.5 |
N2—C16—H17B | 108.1 | H20A—C19—H20B | 109.5 |
C15—C16—H17B | 108.1 | O9—C19—H20C | 109.5 |
H17A—C16—H17B | 107.3 | H20A—C19—H20C | 109.5 |
C31—C32—C33 | 121.54 (13) | H20B—C19—H20C | 109.5 |
C31—C32—H35 | 119.2 | O13—C36—H39A | 109.5 |
C33—C32—H35 | 119.2 | O13—C36—H39B | 109.5 |
C38—O15—C39 | 116.28 (13) | H39A—C36—H39B | 109.5 |
O12—C35—O13 | 123.92 (13) | O13—C36—H39C | 109.5 |
O12—C35—C34 | 126.67 (12) | H39A—C36—H39C | 109.5 |
O13—C35—C34 | 109.37 (11) | H39B—C36—H39C | 109.5 |
C25—O10—C26—C27 | 173.03 (10) | C16—N2—C20—C21 | −24.98 (18) |
C18—C17—N2—C20 | 128.94 (12) | C17—N2—C20—C21 | 127.54 (13) |
C18—C17—N2—C16 | −77.41 (14) | C16—N2—C20—C25 | 151.55 (11) |
C19—O9—C18—O8 | 0.25 (18) | C17—N2—C20—C25 | −55.92 (15) |
C19—O9—C18—C17 | −177.57 (10) | O10—C25—C20—C21 | 175.71 (11) |
N2—C17—C18—O8 | 3.50 (18) | C24—C25—C20—C21 | −2.67 (18) |
N2—C17—C18—O9 | −178.74 (10) | O10—C25—C20—N2 | −0.99 (16) |
C11—N3—C6—C5 | 21.33 (17) | C24—C25—C20—N2 | −179.37 (11) |
C8—N3—C6—C5 | −128.49 (12) | C5—C4—C3—C2 | 1.3 (2) |
C11—N3—C6—C1 | −157.41 (11) | O11—C28—C29—C30 | 178.44 (12) |
C8—N3—C6—C1 | 52.77 (15) | C33—C28—C29—C30 | −1.27 (19) |
C7—O1—C1—C2 | 4.33 (17) | O1—C1—C2—C3 | 176.20 (12) |
C7—O1—C1—C6 | −177.13 (10) | C6—C1—C2—C3 | −2.28 (19) |
C5—C6—C1—O1 | −175.67 (11) | C4—C3—C2—C1 | 0.2 (2) |
N3—C6—C1—O1 | 3.13 (16) | C14—O6—C15—O7 | 2.53 (18) |
C5—C6—C1—C2 | 2.94 (18) | C14—O6—C15—C16 | −176.18 (11) |
N3—C6—C1—C2 | −178.26 (11) | N2—C16—C15—O7 | −6.6 (2) |
N3—C6—C5—C4 | 179.72 (12) | N2—C16—C15—O6 | 172.04 (11) |
C1—C6—C5—C4 | −1.54 (18) | C1—O1—C7—C7i | −174.77 (12) |
C6—N3—C8—C9 | −115.17 (12) | C28—C29—C30—C31 | 1.7 (2) |
C11—N3—C8—C9 | 93.76 (13) | C10—O3—C9—O2 | −2.3 (2) |
C27—O11—C28—C29 | −6.41 (17) | C10—O3—C9—C8 | −178.92 (12) |
C27—O11—C28—C33 | 173.31 (10) | N3—C8—C9—O2 | 155.06 (12) |
C6—N3—C11—C12 | −82.23 (14) | N3—C8—C9—O3 | −28.27 (15) |
C8—N3—C11—C12 | 68.18 (14) | C31—C32—C33—N1 | 179.85 (12) |
C26—O10—C25—C24 | 8.68 (17) | C31—C32—C33—C28 | 1.94 (18) |
C26—O10—C25—C20 | −169.63 (10) | C37—N1—C33—C32 | −13.63 (17) |
C28—O11—C27—C26 | −164.20 (10) | C34—N1—C33—C32 | 134.06 (13) |
O10—C26—C27—O11 | 78.99 (12) | C37—N1—C33—C28 | 164.22 (11) |
C20—N2—C16—C15 | 94.05 (14) | C34—N1—C33—C28 | −48.09 (16) |
C17—N2—C16—C15 | −59.07 (15) | O11—C28—C33—C32 | 179.75 (11) |
C36—O13—C35—O12 | −3.09 (19) | C29—C28—C33—C32 | −0.52 (18) |
C36—O13—C35—C34 | 179.28 (11) | O11—C28—C33—N1 | 1.80 (16) |
C33—N1—C34—C35 | 116.36 (12) | C29—C28—C33—N1 | −178.47 (11) |
C37—N1—C34—C35 | −94.37 (13) | C29—C30—C31—C32 | −0.3 (2) |
O12—C35—C34—N1 | 13.46 (19) | C33—C32—C31—C30 | −1.6 (2) |
O13—C35—C34—N1 | −168.99 (10) | C20—C21—C22—C23 | −0.5 (2) |
C6—C5—C4—C3 | −0.5 (2) | C33—N1—C37—C38 | 80.55 (15) |
O10—C25—C24—C23 | −177.23 (12) | C34—N1—C37—C38 | −68.87 (15) |
C20—C25—C24—C23 | 1.00 (19) | C21—C22—C23—C24 | −1.2 (2) |
C13—O5—C12—O4 | 4.59 (19) | C25—C24—C23—C22 | 1.0 (2) |
C13—O5—C12—C11 | −174.00 (11) | C39—O15—C38—O14 | −3.3 (2) |
N3—C11—C12—O4 | 9.40 (19) | C39—O15—C38—C37 | 176.33 (15) |
N3—C11—C12—O5 | −172.05 (10) | N1—C37—C38—O14 | −8.9 (2) |
C22—C21—C20—N2 | 178.99 (12) | N1—C37—C38—O15 | 171.45 (12) |
C22—C21—C20—C25 | 2.43 (19) |
Symmetry code: (i) −x+2, −y+1, −z. |
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