Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804025681/kp6007sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804025681/kp6007Isup2.hkl |
CCDC reference: 255917
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.045
- wR factor = 0.140
- Data-to-parameter ratio = 13.8
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.71 Ratio PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C27 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for C25 PLAT331_ALERT_2_B Small Average Phenyl C-C Dist. C25 -C30 1.36 Ang.
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.63 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C28 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C33 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 6 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 7 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 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1999); software used to prepare material for publication: SHELXL97.
C31H35NO6 | Z = 2 |
Mr = 517.60 | F(000) = 552 |
Triclinic, P1 | Dx = 1.232 Mg m−3 Dm = 1.230 Mg m−3 Dm measured by flotation in a mixture of carbon tetracholride and xylene |
a = 10.8029 (14) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.9431 (9) Å | Cell parameters from 25 reflections |
c = 12.376 (2) Å | θ = 9.8–14.0° |
α = 105.92 (1)° | µ = 0.09 mm−1 |
β = 93.838 (12)° | T = 293 K |
γ = 94.804 (9)° | Block, colorless |
V = 1395.8 (3) Å3 | 0.3 × 0.2 × 0.15 mm |
Nonius MACH3 sealed-tube diffractometer | 2607 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.015 |
Graphite monochromator | θmax = 25.0°, θmin = 2.2° |
ω–2θ scans | h = −12→10 |
Absorption correction: ψ scan (North et al., 1968) | k = −13→12 |
Tmin = 0.980, Tmax = 0.987 | l = −1→14 |
5169 measured reflections | 3 standard reflections every 60 min |
4725 independent reflections | intensity decay: none |
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)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.140 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.057P)2 + 0.4626P] where P = (Fo2 + 2Fc2)/3 |
4725 reflections | (Δ/σ)max < 0.001 |
343 parameters | Δρmax = 0.15 e Å−3 |
0 restraints | Δρmin = −0.18 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 | ||
O1 | 0.96470 (15) | 0.13978 (19) | 0.11147 (15) | 0.0619 (5) | |
O2 | 1.04595 (18) | 0.1870 (2) | −0.07236 (16) | 0.0725 (6) | |
O3 | 0.87163 (16) | 0.08174 (18) | −0.17750 (15) | 0.0592 (5) | |
O4 | 0.80064 (18) | 0.34524 (18) | −0.04367 (17) | 0.0662 (5) | |
O5 | 0.8271 (3) | 0.4186 (2) | 0.1430 (2) | 0.1015 (8) | |
O6 | 0.52278 (15) | 0.22292 (17) | 0.15305 (15) | 0.0591 (5) | |
N7 | 0.89031 (17) | 0.1418 (2) | 0.20564 (17) | 0.0493 (5) | |
C8 | 0.8768 (2) | 0.1097 (3) | 0.0158 (2) | 0.0493 (6) | |
H8 | 0.8439 | 0.0195 | −0.0026 | 0.059* | |
C9 | 0.9439 (3) | 0.1323 (3) | −0.0808 (2) | 0.0541 (7) | |
C10 | 0.9232 (3) | 0.0969 (3) | −0.2789 (2) | 0.0680 (8) | |
H10A | 0.9944 | 0.0485 | −0.2938 | 0.082* | |
H10B | 0.9506 | 0.1862 | −0.2695 | 0.082* | |
C11 | 0.8243 (3) | 0.0495 (4) | −0.3743 (3) | 0.0961 (11) | |
H11A | 0.8565 | 0.0590 | −0.4424 | 0.144* | |
H11B | 0.7543 | 0.0980 | −0.3589 | 0.144* | |
H11C | 0.7983 | −0.0391 | −0.3834 | 0.144* | |
C12 | 0.8537 (4) | 0.4636 (4) | −0.1716 (4) | 0.1210 (15) | |
H12A | 0.8711 | 0.5477 | −0.1803 | 0.182* | |
H12B | 0.7831 | 0.4192 | −0.2227 | 0.182* | |
H12C | 0.9250 | 0.4172 | −0.1879 | 0.182* | |
C13 | 0.8258 (3) | 0.4737 (3) | −0.0546 (3) | 0.0866 (10) | |
H13A | 0.8963 | 0.5193 | −0.0022 | 0.104* | |
H13B | 0.7537 | 0.5204 | −0.0373 | 0.104* | |
C14 | 0.8041 (2) | 0.3318 (3) | 0.0597 (3) | 0.0557 (7) | |
C15 | 0.7728 (2) | 0.1937 (2) | 0.0566 (2) | 0.0450 (6) | |
H15 | 0.6941 | 0.1585 | 0.0100 | 0.054* | |
C16 | 0.7654 (2) | 0.1782 (2) | 0.1754 (2) | 0.0457 (6) | |
H16 | 0.7531 | 0.2607 | 0.2276 | 0.055* | |
C17 | 0.6613 (2) | 0.0785 (2) | 0.18125 (19) | 0.0438 (6) | |
C18 | 0.5385 (2) | 0.1061 (2) | 0.16917 (19) | 0.0460 (6) | |
C19 | 0.3994 (3) | 0.2571 (3) | 0.1461 (3) | 0.0807 (10) | |
H19A | 0.4011 | 0.3406 | 0.1348 | 0.121* | |
H19B | 0.3630 | 0.2579 | 0.2150 | 0.121* | |
H19C | 0.3505 | 0.1961 | 0.0840 | 0.121* | |
C20 | 0.4412 (2) | 0.0179 (3) | 0.1751 (2) | 0.0529 (7) | |
H20 | 0.3590 | 0.0355 | 0.1660 | 0.063* | |
C21 | 0.4666 (2) | −0.0957 (3) | 0.1944 (2) | 0.0526 (7) | |
H21 | 0.4004 | −0.1540 | 0.1981 | 0.063* | |
C22 | 0.5871 (2) | −0.1261 (2) | 0.20857 (19) | 0.0463 (6) | |
C23 | 0.6097 (2) | −0.2543 (2) | 0.2301 (2) | 0.0521 (7) | |
C24 | 0.5588 (3) | −0.3610 (3) | 0.1224 (2) | 0.0801 (9) | |
H24A | 0.6005 | −0.3487 | 0.0594 | 0.120* | |
H24B | 0.4708 | −0.3582 | 0.1081 | 0.120* | |
H24C | 0.5735 | −0.4426 | 0.1326 | 0.120* | |
C25 | 0.5453 (2) | −0.2692 (2) | 0.3330 (2) | 0.0531 (7) | |
C26 | 0.4843 (5) | −0.3806 (4) | 0.3371 (3) | 0.1330 (19) | |
H26 | 0.4763 | −0.4511 | 0.2738 | 0.160* | |
C27 | 0.4331 (5) | −0.3913 (5) | 0.4354 (4) | 0.163 (3) | |
H27 | 0.3919 | −0.4691 | 0.4362 | 0.196* | |
C28 | 0.4420 (4) | −0.2924 (5) | 0.5281 (4) | 0.1089 (14) | |
H28 | 0.4074 | −0.3001 | 0.5931 | 0.131* | |
C29 | 0.5012 (4) | −0.1836 (4) | 0.5245 (3) | 0.1061 (14) | |
H29 | 0.5095 | −0.1138 | 0.5884 | 0.127* | |
C30 | 0.5511 (3) | −0.1710 (3) | 0.4287 (3) | 0.0833 (10) | |
H30 | 0.5905 | −0.0920 | 0.4293 | 0.100* | |
C31 | 0.7483 (3) | −0.2672 (3) | 0.2529 (3) | 0.0727 (9) | |
H31A | 0.7915 | −0.2583 | 0.1897 | 0.109* | |
H31B | 0.7576 | −0.3496 | 0.2637 | 0.109* | |
H31C | 0.7828 | −0.2017 | 0.3195 | 0.109* | |
C32 | 0.6834 (2) | −0.0367 (2) | 0.20085 (19) | 0.0473 (6) | |
H32 | 0.7654 | −0.0550 | 0.2092 | 0.057* | |
C33 | 0.9583 (2) | 0.2192 (3) | 0.3063 (2) | 0.0544 (7) | |
C34 | 1.0847 (3) | 0.2548 (3) | 0.3123 (3) | 0.0816 (10) | |
H34 | 1.1274 | 0.2323 | 0.2482 | 0.098* | |
C35 | 1.1470 (4) | 0.3240 (4) | 0.4143 (5) | 0.1151 (15) | |
H35 | 1.2323 | 0.3474 | 0.4181 | 0.138* | |
C36 | 1.0870 (6) | 0.3595 (4) | 0.5105 (4) | 0.1205 (18) | |
H36 | 1.1304 | 0.4078 | 0.5782 | 0.145* | |
C37 | 0.9620 (5) | 0.3222 (4) | 0.5049 (3) | 0.1123 (14) | |
H37 | 0.9201 | 0.3446 | 0.5696 | 0.135* | |
C38 | 0.8974 (3) | 0.2516 (3) | 0.4036 (3) | 0.0805 (9) | |
H38 | 0.8127 | 0.2258 | 0.4008 | 0.097* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0394 (10) | 0.0896 (14) | 0.0635 (12) | 0.0139 (9) | 0.0142 (9) | 0.0288 (10) |
O2 | 0.0507 (12) | 0.0932 (15) | 0.0713 (13) | −0.0075 (11) | 0.0191 (10) | 0.0205 (11) |
O3 | 0.0513 (11) | 0.0723 (13) | 0.0583 (12) | 0.0059 (9) | 0.0169 (9) | 0.0230 (10) |
O4 | 0.0795 (13) | 0.0584 (12) | 0.0717 (13) | 0.0097 (10) | 0.0190 (10) | 0.0332 (10) |
O5 | 0.166 (2) | 0.0527 (14) | 0.0813 (17) | −0.0048 (14) | 0.0236 (16) | 0.0137 (13) |
O6 | 0.0464 (11) | 0.0641 (12) | 0.0748 (13) | 0.0137 (9) | 0.0136 (9) | 0.0286 (10) |
N7 | 0.0374 (11) | 0.0592 (13) | 0.0539 (13) | 0.0021 (10) | 0.0094 (10) | 0.0202 (11) |
C8 | 0.0413 (14) | 0.0517 (15) | 0.0580 (16) | 0.0093 (11) | 0.0127 (12) | 0.0177 (13) |
C9 | 0.0477 (16) | 0.0550 (17) | 0.0627 (18) | 0.0113 (13) | 0.0162 (14) | 0.0176 (14) |
C10 | 0.0687 (19) | 0.082 (2) | 0.0599 (18) | 0.0098 (16) | 0.0243 (15) | 0.0268 (16) |
C11 | 0.100 (3) | 0.125 (3) | 0.066 (2) | −0.001 (2) | 0.006 (2) | 0.036 (2) |
C12 | 0.155 (4) | 0.113 (3) | 0.124 (3) | 0.008 (3) | 0.035 (3) | 0.079 (3) |
C13 | 0.100 (3) | 0.069 (2) | 0.114 (3) | 0.0182 (18) | 0.035 (2) | 0.054 (2) |
C14 | 0.0522 (16) | 0.0527 (18) | 0.0696 (19) | 0.0119 (13) | 0.0197 (14) | 0.0244 (16) |
C15 | 0.0374 (13) | 0.0469 (15) | 0.0537 (15) | 0.0053 (11) | 0.0122 (11) | 0.0171 (12) |
C16 | 0.0358 (13) | 0.0486 (15) | 0.0536 (15) | 0.0046 (11) | 0.0075 (11) | 0.0151 (12) |
C17 | 0.0380 (14) | 0.0536 (16) | 0.0411 (13) | 0.0038 (11) | 0.0095 (10) | 0.0142 (11) |
C18 | 0.0430 (15) | 0.0574 (17) | 0.0411 (14) | 0.0070 (12) | 0.0101 (11) | 0.0177 (12) |
C19 | 0.0561 (19) | 0.086 (2) | 0.111 (3) | 0.0213 (17) | 0.0090 (17) | 0.042 (2) |
C20 | 0.0364 (14) | 0.0725 (19) | 0.0525 (16) | 0.0052 (13) | 0.0067 (11) | 0.0219 (14) |
C21 | 0.0404 (15) | 0.0628 (18) | 0.0534 (16) | −0.0072 (12) | 0.0083 (12) | 0.0172 (13) |
C22 | 0.0428 (15) | 0.0531 (16) | 0.0430 (14) | −0.0004 (12) | 0.0106 (11) | 0.0135 (12) |
C23 | 0.0547 (16) | 0.0484 (16) | 0.0512 (15) | 0.0006 (12) | 0.0132 (12) | 0.0103 (12) |
C24 | 0.107 (3) | 0.067 (2) | 0.0583 (19) | 0.0010 (18) | 0.0195 (17) | 0.0042 (16) |
C25 | 0.0526 (16) | 0.0493 (16) | 0.0565 (16) | 0.0000 (12) | 0.0099 (12) | 0.0138 (13) |
C26 | 0.207 (5) | 0.084 (3) | 0.089 (3) | −0.064 (3) | 0.055 (3) | 0.006 (2) |
C27 | 0.219 (6) | 0.143 (4) | 0.108 (4) | −0.098 (4) | 0.048 (4) | 0.032 (3) |
C28 | 0.109 (3) | 0.152 (4) | 0.082 (3) | 0.017 (3) | 0.047 (2) | 0.051 (3) |
C29 | 0.176 (4) | 0.096 (3) | 0.059 (2) | 0.041 (3) | 0.043 (2) | 0.028 (2) |
C30 | 0.134 (3) | 0.059 (2) | 0.0565 (19) | 0.0031 (19) | 0.0228 (19) | 0.0155 (16) |
C31 | 0.0602 (18) | 0.070 (2) | 0.102 (2) | 0.0167 (15) | 0.0282 (16) | 0.0391 (18) |
C32 | 0.0376 (14) | 0.0585 (17) | 0.0467 (14) | 0.0051 (12) | 0.0101 (11) | 0.0146 (12) |
C33 | 0.0540 (17) | 0.0538 (16) | 0.0580 (17) | −0.0018 (13) | −0.0044 (13) | 0.0244 (13) |
C34 | 0.0543 (19) | 0.079 (2) | 0.109 (3) | −0.0105 (16) | −0.0125 (18) | 0.033 (2) |
C35 | 0.089 (3) | 0.103 (3) | 0.144 (4) | −0.025 (2) | −0.044 (3) | 0.041 (3) |
C36 | 0.149 (5) | 0.088 (3) | 0.109 (4) | −0.015 (3) | −0.068 (4) | 0.028 (3) |
C37 | 0.158 (4) | 0.109 (3) | 0.063 (2) | 0.014 (3) | −0.016 (3) | 0.017 (2) |
C38 | 0.087 (2) | 0.093 (2) | 0.059 (2) | −0.0009 (19) | 0.0003 (17) | 0.0214 (18) |
O1—C8 | 1.413 (3) | C20—C21 | 1.375 (4) |
O1—N7 | 1.456 (2) | C20—H20 | 0.9300 |
O2—C9 | 1.194 (3) | C21—C22 | 1.382 (3) |
O3—C9 | 1.336 (3) | C21—H21 | 0.9300 |
O3—C10 | 1.451 (3) | C22—C32 | 1.394 (3) |
O4—C14 | 1.326 (3) | C22—C23 | 1.533 (3) |
O4—C13 | 1.454 (3) | C23—C31 | 1.530 (4) |
O5—C14 | 1.189 (3) | C23—C25 | 1.533 (3) |
O6—C18 | 1.370 (3) | C23—C24 | 1.544 (4) |
O6—C19 | 1.418 (3) | C24—H24A | 0.9600 |
N7—C33 | 1.415 (3) | C24—H24B | 0.9600 |
N7—C16 | 1.491 (3) | C24—H24C | 0.9600 |
C8—C9 | 1.504 (3) | C25—C26 | 1.351 (4) |
C8—C15 | 1.535 (3) | C25—C30 | 1.357 (4) |
C8—H8 | 0.9800 | C26—C27 | 1.398 (5) |
C10—C11 | 1.485 (4) | C26—H26 | 0.9300 |
C10—H10A | 0.9700 | C27—C28 | 1.336 (6) |
C10—H10B | 0.9700 | C27—H27 | 0.9300 |
C11—H11A | 0.9600 | C28—C29 | 1.317 (5) |
C11—H11B | 0.9600 | C28—H28 | 0.9300 |
C11—H11C | 0.9600 | C29—C30 | 1.370 (4) |
C12—C13 | 1.475 (5) | C29—H29 | 0.9300 |
C12—H12A | 0.9600 | C30—H30 | 0.9300 |
C12—H12B | 0.9600 | C31—H31A | 0.9600 |
C12—H12C | 0.9600 | C31—H31B | 0.9600 |
C13—H13A | 0.9700 | C31—H31C | 0.9600 |
C13—H13B | 0.9700 | C32—H32 | 0.9300 |
C14—C15 | 1.511 (4) | C33—C34 | 1.379 (4) |
C15—C16 | 1.532 (3) | C33—C38 | 1.386 (4) |
C15—H15 | 0.9800 | C34—C35 | 1.377 (5) |
C16—C17 | 1.520 (3) | C34—H34 | 0.9300 |
C16—H16 | 0.9800 | C35—C36 | 1.371 (6) |
C17—C32 | 1.383 (3) | C35—H35 | 0.9300 |
C17—C18 | 1.392 (3) | C36—C37 | 1.369 (6) |
C18—C20 | 1.386 (3) | C36—H36 | 0.9300 |
C19—H19A | 0.9600 | C37—C38 | 1.384 (5) |
C19—H19B | 0.9600 | C37—H37 | 0.9300 |
C19—H19C | 0.9600 | C38—H38 | 0.9300 |
C8—O1—N7 | 104.71 (16) | C21—C20—C18 | 119.7 (2) |
C9—O3—C10 | 116.2 (2) | C21—C20—H20 | 120.1 |
C14—O4—C13 | 117.5 (2) | C18—C20—H20 | 120.1 |
C18—O6—C19 | 117.7 (2) | C20—C21—C22 | 122.3 (2) |
C33—N7—O1 | 108.87 (18) | C20—C21—H21 | 118.9 |
C33—N7—C16 | 117.2 (2) | C22—C21—H21 | 118.9 |
O1—N7—C16 | 107.32 (17) | C21—C22—C32 | 116.9 (2) |
O1—C8—C9 | 107.5 (2) | C21—C22—C23 | 119.9 (2) |
O1—C8—C15 | 103.2 (2) | C32—C22—C23 | 123.1 (2) |
C9—C8—C15 | 117.6 (2) | C31—C23—C25 | 107.4 (2) |
O1—C8—H8 | 109.4 | C31—C23—C22 | 112.7 (2) |
C9—C8—H8 | 109.4 | C25—C23—C22 | 110.2 (2) |
C15—C8—H8 | 109.4 | C31—C23—C24 | 107.5 (2) |
O2—C9—O3 | 125.3 (2) | C25—C23—C24 | 111.5 (2) |
O2—C9—C8 | 125.2 (3) | C22—C23—C24 | 107.5 (2) |
O3—C9—C8 | 109.6 (2) | C23—C24—H24A | 109.5 |
O3—C10—C11 | 108.1 (2) | C23—C24—H24B | 109.5 |
O3—C10—H10A | 110.1 | H24A—C24—H24B | 109.5 |
C11—C10—H10A | 110.1 | C23—C24—H24C | 109.5 |
O3—C10—H10B | 110.1 | H24A—C24—H24C | 109.5 |
C11—C10—H10B | 110.1 | H24B—C24—H24C | 109.5 |
H10A—C10—H10B | 108.4 | C26—C25—C30 | 115.6 (3) |
C10—C11—H11A | 109.5 | C26—C25—C23 | 123.0 (3) |
C10—C11—H11B | 109.5 | C30—C25—C23 | 121.3 (2) |
H11A—C11—H11B | 109.5 | C25—C26—C27 | 120.9 (4) |
C10—C11—H11C | 109.5 | C25—C26—H26 | 119.6 |
H11A—C11—H11C | 109.5 | C27—C26—H26 | 119.6 |
H11B—C11—H11C | 109.5 | C28—C27—C26 | 121.5 (4) |
C13—C12—H12A | 109.5 | C28—C27—H27 | 119.2 |
C13—C12—H12B | 109.5 | C26—C27—H27 | 119.2 |
H12A—C12—H12B | 109.5 | C29—C28—C27 | 117.8 (4) |
C13—C12—H12C | 109.5 | C29—C28—H28 | 121.1 |
H12A—C12—H12C | 109.5 | C27—C28—H28 | 121.1 |
H12B—C12—H12C | 109.5 | C28—C29—C30 | 121.4 (4) |
O4—C13—C12 | 108.2 (3) | C28—C29—H29 | 119.3 |
O4—C13—H13A | 110.0 | C30—C29—H29 | 119.3 |
C12—C13—H13A | 110.0 | C25—C30—C29 | 122.7 (3) |
O4—C13—H13B | 110.0 | C25—C30—H30 | 118.6 |
C12—C13—H13B | 110.0 | C29—C30—H30 | 118.6 |
H13A—C13—H13B | 108.4 | C23—C31—H31A | 109.5 |
O5—C14—O4 | 123.6 (3) | C23—C31—H31B | 109.5 |
O5—C14—C15 | 125.3 (3) | H31A—C31—H31B | 109.5 |
O4—C14—C15 | 111.0 (2) | C23—C31—H31C | 109.5 |
C14—C15—C16 | 111.6 (2) | H31A—C31—H31C | 109.5 |
C14—C15—C8 | 113.26 (19) | H31B—C31—H31C | 109.5 |
C16—C15—C8 | 100.63 (19) | C17—C32—C22 | 122.4 (2) |
C14—C15—H15 | 110.3 | C17—C32—H32 | 118.8 |
C16—C15—H15 | 110.3 | C22—C32—H32 | 118.8 |
C8—C15—H15 | 110.3 | C34—C33—C38 | 119.2 (3) |
N7—C16—C17 | 111.41 (19) | C34—C33—N7 | 122.1 (3) |
N7—C16—C15 | 104.54 (18) | C38—C33—N7 | 118.5 (2) |
C17—C16—C15 | 113.0 (2) | C35—C34—C33 | 119.3 (4) |
N7—C16—H16 | 109.2 | C35—C34—H34 | 120.3 |
C17—C16—H16 | 109.2 | C33—C34—H34 | 120.3 |
C15—C16—H16 | 109.2 | C36—C35—C34 | 122.0 (4) |
C32—C17—C18 | 118.8 (2) | C36—C35—H35 | 119.0 |
C32—C17—C16 | 122.9 (2) | C34—C35—H35 | 119.0 |
C18—C17—C16 | 118.3 (2) | C37—C36—C35 | 118.7 (4) |
O6—C18—C20 | 124.0 (2) | C37—C36—H36 | 120.7 |
O6—C18—C17 | 116.1 (2) | C35—C36—H36 | 120.7 |
C20—C18—C17 | 119.9 (2) | C36—C37—C38 | 120.5 (4) |
O6—C19—H19A | 109.5 | C36—C37—H37 | 119.8 |
O6—C19—H19B | 109.5 | C38—C37—H37 | 119.8 |
H19A—C19—H19B | 109.5 | C37—C38—C33 | 120.3 (4) |
O6—C19—H19C | 109.5 | C37—C38—H38 | 119.8 |
H19A—C19—H19C | 109.5 | C33—C38—H38 | 119.8 |
H19B—C19—H19C | 109.5 | ||
C8—O1—N7—C33 | −156.2 (2) | C17—C18—C20—C21 | 0.9 (4) |
C8—O1—N7—C16 | −28.4 (2) | C18—C20—C21—C22 | 0.1 (4) |
N7—O1—C8—C9 | 168.63 (19) | C20—C21—C22—C32 | −0.8 (4) |
N7—O1—C8—C15 | 43.6 (2) | C20—C21—C22—C23 | 179.9 (2) |
C10—O3—C9—O2 | −0.6 (4) | C21—C22—C23—C31 | −175.5 (2) |
C10—O3—C9—C8 | 179.4 (2) | C32—C22—C23—C31 | 5.4 (3) |
O1—C8—C9—O2 | −12.2 (4) | C21—C22—C23—C25 | −55.5 (3) |
C15—C8—C9—O2 | 103.7 (3) | C32—C22—C23—C25 | 125.3 (2) |
O1—C8—C9—O3 | 167.8 (2) | C21—C22—C23—C24 | 66.2 (3) |
C15—C8—C9—O3 | −76.3 (3) | C32—C22—C23—C24 | −113.0 (3) |
C9—O3—C10—C11 | −173.1 (3) | C31—C23—C25—C26 | −97.4 (4) |
C14—O4—C13—C12 | 163.6 (3) | C22—C23—C25—C26 | 139.4 (4) |
C13—O4—C14—O5 | −0.4 (4) | C24—C23—C25—C26 | 20.1 (4) |
C13—O4—C14—C15 | 178.5 (2) | C31—C23—C25—C30 | 79.6 (3) |
O5—C14—C15—C16 | 3.7 (4) | C22—C23—C25—C30 | −43.6 (4) |
O4—C14—C15—C16 | −175.12 (19) | C24—C23—C25—C30 | −162.9 (3) |
O5—C14—C15—C8 | −109.0 (3) | C30—C25—C26—C27 | −0.9 (7) |
O4—C14—C15—C8 | 72.2 (3) | C23—C25—C26—C27 | 176.3 (4) |
O1—C8—C15—C14 | 77.8 (3) | C25—C26—C27—C28 | 0.3 (9) |
C9—C8—C15—C14 | −40.4 (3) | C26—C27—C28—C29 | −0.3 (9) |
O1—C8—C15—C16 | −41.4 (2) | C27—C28—C29—C30 | 0.8 (7) |
C9—C8—C15—C16 | −159.6 (2) | C26—C25—C30—C29 | 1.4 (6) |
C33—N7—C16—C17 | −113.5 (2) | C23—C25—C30—C29 | −175.8 (3) |
O1—N7—C16—C17 | 123.7 (2) | C28—C29—C30—C25 | −1.5 (7) |
C33—N7—C16—C15 | 124.1 (2) | C18—C17—C32—C22 | 0.2 (4) |
O1—N7—C16—C15 | 1.3 (2) | C16—C17—C32—C22 | 178.5 (2) |
C14—C15—C16—N7 | −97.0 (2) | C21—C22—C32—C17 | 0.7 (4) |
C8—C15—C16—N7 | 23.5 (2) | C23—C22—C32—C17 | 179.9 (2) |
C14—C15—C16—C17 | 141.7 (2) | O1—N7—C33—C34 | −15.6 (3) |
C8—C15—C16—C17 | −97.9 (2) | C16—N7—C33—C34 | −137.5 (3) |
N7—C16—C17—C32 | −6.2 (3) | O1—N7—C33—C38 | 169.5 (2) |
C15—C16—C17—C32 | 111.2 (3) | C16—N7—C33—C38 | 47.5 (3) |
N7—C16—C17—C18 | 172.1 (2) | C38—C33—C34—C35 | −1.4 (5) |
C15—C16—C17—C18 | −70.5 (3) | N7—C33—C34—C35 | −176.2 (3) |
C19—O6—C18—C20 | 2.4 (4) | C33—C34—C35—C36 | −0.4 (6) |
C19—O6—C18—C17 | −176.9 (2) | C34—C35—C36—C37 | 1.5 (7) |
C32—C17—C18—O6 | 178.2 (2) | C35—C36—C37—C38 | −0.8 (7) |
C16—C17—C18—O6 | −0.1 (3) | C36—C37—C38—C33 | −0.9 (6) |
C32—C17—C18—C20 | −1.0 (3) | C34—C33—C38—C37 | 2.0 (5) |
C16—C17—C18—C20 | −179.4 (2) | N7—C33—C38—C37 | 177.0 (3) |
O6—C18—C20—C21 | −178.3 (2) |
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