The title compound, C
28H
40N
2O
2·0.5CH
3OH, crystallizes with two molecules of 1-{2-[(2-hydroxy-1-naphthyl)methyleneamino]phenyliminiomethyl}-2-naphtholate and one methanol solvent molecule in the asymmetric unit. All bond lengths and angles are normal. The crystal structure is stabilized by π–π, O—H
O and C—H
π interactions.
Supporting information
CCDC reference: 633669
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- R factor = 0.044
- wR factor = 0.108
- Data-to-parameter ratio = 10.6
checkCIF/PLATON results
No syntax errors found
Alert level C
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 ............ 0.50 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.65 Ratio
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 17
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 30.27
From the CIF: _reflns_number_total 6547
Count of symmetry unique reflns 6599
Completeness (_total/calc) 99.21%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
1 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
1 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).
N,
N'-Bis(2-hydroxy-1-naphthaldimine)-
o-phenylenediamine
methanol hemisolvate
top
Crystal data top
C28H20N2O2·0.5CH4O | Dx = 1.339 Mg m−3 |
Mr = 432.48 | Melting point = 495–496 K |
Orthorhombic, Pna21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2n | Cell parameters from 6999 reflections |
a = 19.3610 (3) Å | θ = 1.9–30.3° |
b = 12.5103 (2) Å | µ = 0.09 mm−1 |
c = 17.7128 (2) Å | T = 100 K |
V = 4290.25 (11) Å3 | Plate, red |
Z = 8 | 0.31 × 0.30 × 0.18 mm |
F(000) = 1816 | |
Data collection top
Bruker SMART APEX2 CCD diffractometer | 6547 independent reflections |
Radiation source: fine-focus sealed tube | 5671 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 8.33 pixels mm-1 | θmax = 30.3°, θmin = 1.9° |
ω scans | h = −27→21 |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | k = −13→17 |
Tmin = 0.962, Tmax = 0.985 | l = −25→25 |
52989 measured reflections | |
Refinement top
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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.108 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0563P)2 + 0.8098P] where P = (Fo2 + 2Fc2)/3 |
6547 reflections | (Δ/σ)max < 0.001 |
616 parameters | Δρmax = 0.34 e Å−3 |
1 restraint | Δρmin = −0.22 e Å−3 |
Special details top
Experimental. IR spectroscopy (KBr, cm-1): v(O—H) 3362, v(C—H) 3026, 2927, v(C═N)
1621, v(C═C) 1569, 1542, 1484, v(C—O) 1323, v(C—N) 1288. |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
O1A | 0.30965 (9) | 0.52962 (13) | 0.33505 (9) | 0.0295 (4) | |
O2A | 0.45989 (9) | 0.42788 (13) | 0.30325 (10) | 0.0277 (3) | |
N1A | 0.25929 (9) | 0.43169 (14) | 0.22197 (10) | 0.0211 (4) | |
N2A | 0.36524 (9) | 0.30052 (14) | 0.25278 (10) | 0.0216 (4) | |
C1A | 0.47215 (11) | 0.35347 (18) | 0.35645 (12) | 0.0232 (4) | |
C2A | 0.52540 (11) | 0.3770 (2) | 0.40849 (14) | 0.0283 (5) | |
H2AA | 0.5499 | 0.4407 | 0.4047 | 0.034* | |
C3A | 0.54074 (13) | 0.3060 (2) | 0.46418 (13) | 0.0305 (5) | |
H3AA | 0.5764 | 0.3216 | 0.4976 | 0.037* | |
C4A | 0.50380 (13) | 0.20875 (19) | 0.47273 (13) | 0.0293 (5) | |
C5A | 0.51925 (15) | 0.1369 (2) | 0.53206 (14) | 0.0366 (6) | |
H5AA | 0.5551 | 0.1527 | 0.5652 | 0.044* | |
C6A | 0.48242 (15) | 0.0447 (2) | 0.54150 (14) | 0.0396 (7) | |
H6AA | 0.4931 | −0.0019 | 0.5807 | 0.048* | |
C7A | 0.42844 (15) | 0.0209 (2) | 0.49165 (14) | 0.0361 (6) | |
H7AA | 0.4030 | −0.0414 | 0.4985 | 0.043* | |
C8A | 0.41244 (13) | 0.08812 (19) | 0.43276 (13) | 0.0288 (5) | |
H8AA | 0.3766 | 0.0704 | 0.4002 | 0.035* | |
C9A | 0.44989 (12) | 0.18415 (18) | 0.42104 (12) | 0.0241 (4) | |
C10A | 0.43542 (11) | 0.25761 (17) | 0.36013 (12) | 0.0217 (4) | |
C11A | 0.38555 (11) | 0.23131 (17) | 0.30204 (12) | 0.0214 (4) | |
H11A | 0.3676 | 0.1624 | 0.3002 | 0.026* | |
C12A | 0.31889 (11) | 0.26843 (17) | 0.19529 (12) | 0.0216 (4) | |
C13A | 0.32625 (12) | 0.17329 (18) | 0.15480 (13) | 0.0262 (5) | |
H13A | 0.3623 | 0.1267 | 0.1659 | 0.031* | |
C14A | 0.27966 (13) | 0.14852 (19) | 0.09790 (13) | 0.0290 (5) | |
H14A | 0.2846 | 0.0853 | 0.0708 | 0.035* | |
C15A | 0.22571 (14) | 0.2177 (2) | 0.08130 (12) | 0.0306 (5) | |
H15A | 0.1945 | 0.2003 | 0.0434 | 0.037* | |
C16A | 0.21802 (12) | 0.31259 (19) | 0.12084 (12) | 0.0252 (5) | |
H16A | 0.1818 | 0.3586 | 0.1094 | 0.030* | |
C17A | 0.26470 (12) | 0.33887 (17) | 0.17784 (12) | 0.0224 (4) | |
C18A | 0.21546 (11) | 0.51138 (17) | 0.21504 (12) | 0.0213 (4) | |
H18A | 0.1832 | 0.5090 | 0.1762 | 0.026* | |
C19A | 0.21530 (11) | 0.59964 (17) | 0.26364 (12) | 0.0208 (4) | |
C20A | 0.16713 (11) | 0.68771 (17) | 0.25304 (12) | 0.0222 (4) | |
C21A | 0.11676 (11) | 0.69027 (18) | 0.19520 (14) | 0.0261 (5) | |
H21A | 0.1127 | 0.6324 | 0.1626 | 0.031* | |
C22A | 0.07359 (12) | 0.77724 (19) | 0.18638 (16) | 0.0313 (5) | |
H22A | 0.0414 | 0.7775 | 0.1474 | 0.038* | |
C23A | 0.07760 (12) | 0.86447 (19) | 0.23494 (16) | 0.0314 (5) | |
H23A | 0.0487 | 0.9231 | 0.2282 | 0.038* | |
C24A | 0.12459 (12) | 0.8632 (2) | 0.29289 (15) | 0.0296 (5) | |
H24A | 0.1265 | 0.9205 | 0.3263 | 0.036* | |
C25A | 0.17005 (12) | 0.77591 (18) | 0.30233 (13) | 0.0252 (4) | |
C26A | 0.22009 (12) | 0.7772 (2) | 0.36211 (13) | 0.0285 (5) | |
H26A | 0.2215 | 0.8355 | 0.3947 | 0.034* | |
C27A | 0.26511 (12) | 0.6961 (2) | 0.37240 (13) | 0.0296 (5) | |
H27A | 0.2968 | 0.7000 | 0.4118 | 0.036* | |
C28A | 0.26528 (11) | 0.60390 (19) | 0.32405 (12) | 0.0245 (4) | |
O1B | −0.01744 (8) | 0.45705 (13) | 0.22582 (9) | 0.0269 (3) | |
O2B | −0.16613 (9) | 0.57643 (12) | 0.24949 (10) | 0.0278 (4) | |
N1B | 0.03332 (9) | 0.55339 (14) | 0.34063 (10) | 0.0199 (3) | |
N2B | −0.07045 (9) | 0.69059 (14) | 0.31357 (10) | 0.0210 (3) | |
C1B | −0.17404 (11) | 0.65861 (16) | 0.20135 (13) | 0.0225 (4) | |
C2B | −0.22445 (12) | 0.64717 (19) | 0.14421 (14) | 0.0268 (5) | |
H2BA | −0.2498 | 0.5842 | 0.1409 | 0.032* | |
C3B | −0.23620 (12) | 0.72732 (19) | 0.09412 (13) | 0.0279 (5) | |
H3BA | −0.2701 | 0.7187 | 0.0574 | 0.033* | |
C4B | −0.19765 (11) | 0.82437 (18) | 0.09657 (12) | 0.0231 (4) | |
C5B | −0.20958 (13) | 0.9084 (2) | 0.04424 (13) | 0.0306 (5) | |
H5BA | −0.2447 | 0.9015 | 0.0087 | 0.037* | |
C6B | −0.17021 (13) | 0.9994 (2) | 0.04526 (12) | 0.0300 (5) | |
H6BA | −0.1780 | 1.0533 | 0.0102 | 0.036* | |
C7B | −0.11797 (12) | 1.01043 (18) | 0.09976 (12) | 0.0261 (5) | |
H7BA | −0.0910 | 1.0719 | 0.1003 | 0.031* | |
C8B | −0.10625 (11) | 0.93202 (16) | 0.15212 (12) | 0.0213 (4) | |
H8BA | −0.0717 | 0.9415 | 0.1880 | 0.026* | |
C9B | −0.14577 (11) | 0.83669 (16) | 0.15257 (11) | 0.0196 (4) | |
C10B | −0.13516 (10) | 0.75239 (16) | 0.20707 (11) | 0.0182 (4) | |
C11B | −0.08716 (11) | 0.76706 (16) | 0.26833 (12) | 0.0201 (4) | |
H11B | −0.0675 | 0.8341 | 0.2755 | 0.024* | |
C12B | −0.02510 (11) | 0.71500 (16) | 0.37378 (12) | 0.0204 (4) | |
C13B | −0.03167 (12) | 0.80674 (17) | 0.41767 (13) | 0.0253 (5) | |
H13B | −0.0667 | 0.8554 | 0.4074 | 0.030* | |
C14B | 0.01382 (13) | 0.82580 (18) | 0.47657 (14) | 0.0280 (5) | |
H14B | 0.0089 | 0.8866 | 0.5063 | 0.034* | |
C15B | 0.06704 (12) | 0.75349 (18) | 0.49120 (13) | 0.0254 (4) | |
H15B | 0.0978 | 0.7666 | 0.5304 | 0.030* | |
C16B | 0.07427 (11) | 0.66253 (17) | 0.44777 (12) | 0.0220 (4) | |
H16B | 0.1098 | 0.6147 | 0.4579 | 0.026* | |
C17B | 0.02850 (10) | 0.64220 (16) | 0.38881 (12) | 0.0193 (4) | |
C18B | 0.07771 (10) | 0.47291 (16) | 0.34571 (12) | 0.0192 (4) | |
H18B | 0.1100 | 0.4736 | 0.3846 | 0.023* | |
C19B | 0.07815 (11) | 0.38751 (16) | 0.29545 (12) | 0.0197 (4) | |
C20B | 0.12756 (11) | 0.30017 (16) | 0.30475 (12) | 0.0205 (4) | |
C21B | 0.18003 (11) | 0.30054 (17) | 0.35967 (13) | 0.0230 (4) | |
H21B | 0.1844 | 0.3589 | 0.3918 | 0.028* | |
C22B | 0.22517 (12) | 0.21559 (18) | 0.36667 (13) | 0.0261 (5) | |
H22B | 0.2597 | 0.2177 | 0.4031 | 0.031* | |
C23B | 0.21940 (12) | 0.12636 (18) | 0.31931 (14) | 0.0297 (5) | |
H23B | 0.2492 | 0.0686 | 0.3249 | 0.036* | |
C24B | 0.16931 (12) | 0.12501 (18) | 0.26459 (14) | 0.0285 (5) | |
H24B | 0.1658 | 0.0663 | 0.2326 | 0.034* | |
C25B | 0.12313 (11) | 0.21098 (17) | 0.25598 (13) | 0.0236 (4) | |
C26B | 0.07234 (12) | 0.21018 (18) | 0.19700 (13) | 0.0272 (5) | |
H26B | 0.0701 | 0.1513 | 0.1650 | 0.033* | |
C27B | 0.02767 (12) | 0.29161 (19) | 0.18617 (13) | 0.0261 (5) | |
H27B | −0.0034 | 0.2883 | 0.1462 | 0.031* | |
C28B | 0.02712 (11) | 0.38385 (17) | 0.23526 (12) | 0.0222 (4) | |
O3 | 0.30354 (11) | 0.4610 (2) | 0.48317 (12) | 0.0498 (5) | |
C29 | 0.36808 (14) | 0.4531 (2) | 0.51869 (16) | 0.0414 (6) | |
H29A | 0.3617 | 0.4486 | 0.5723 | 0.062* | |
H29B | 0.3953 | 0.5151 | 0.5069 | 0.062* | |
H29C | 0.3915 | 0.3901 | 0.5012 | 0.062* | |
H1NA | 0.2889 (19) | 0.442 (3) | 0.259 (2) | 0.066 (11)* | |
H1NB | 0.0043 (15) | 0.545 (2) | 0.3010 (18) | 0.031 (7)* | |
H2OA | 0.4243 (18) | 0.410 (3) | 0.277 (2) | 0.055 (10)* | |
H2OB | −0.129 (2) | 0.598 (3) | 0.281 (2) | 0.084 (14)* | |
HO3 | 0.312 (2) | 0.481 (3) | 0.433 (3) | 0.079 (13)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1A | 0.0288 (8) | 0.0376 (9) | 0.0220 (7) | 0.0050 (7) | −0.0057 (7) | −0.0006 (7) |
O2A | 0.0264 (8) | 0.0241 (8) | 0.0325 (9) | −0.0028 (6) | −0.0043 (7) | 0.0022 (7) |
N1A | 0.0218 (9) | 0.0239 (9) | 0.0175 (8) | −0.0037 (7) | −0.0031 (7) | 0.0016 (7) |
N2A | 0.0215 (9) | 0.0217 (8) | 0.0215 (8) | −0.0019 (7) | −0.0009 (7) | −0.0002 (7) |
C1A | 0.0223 (10) | 0.0240 (10) | 0.0234 (10) | 0.0040 (8) | 0.0015 (8) | −0.0027 (8) |
C2A | 0.0228 (11) | 0.0324 (12) | 0.0296 (11) | 0.0009 (8) | −0.0003 (9) | −0.0085 (10) |
C3A | 0.0280 (12) | 0.0401 (13) | 0.0234 (11) | 0.0097 (9) | −0.0036 (9) | −0.0109 (10) |
C4A | 0.0328 (13) | 0.0355 (13) | 0.0196 (10) | 0.0147 (9) | −0.0014 (9) | −0.0060 (9) |
C5A | 0.0472 (16) | 0.0422 (15) | 0.0204 (10) | 0.0213 (12) | −0.0034 (10) | −0.0019 (10) |
C6A | 0.0566 (17) | 0.0416 (15) | 0.0208 (11) | 0.0251 (13) | 0.0024 (11) | 0.0046 (11) |
C7A | 0.0507 (16) | 0.0306 (13) | 0.0269 (11) | 0.0137 (11) | 0.0117 (11) | 0.0050 (10) |
C8A | 0.0339 (12) | 0.0285 (12) | 0.0239 (10) | 0.0091 (9) | 0.0053 (10) | 0.0020 (9) |
C9A | 0.0265 (11) | 0.0261 (11) | 0.0198 (10) | 0.0086 (8) | 0.0039 (8) | −0.0016 (9) |
C10A | 0.0225 (10) | 0.0214 (10) | 0.0210 (9) | 0.0055 (7) | 0.0025 (8) | −0.0003 (8) |
C11A | 0.0214 (10) | 0.0195 (9) | 0.0233 (9) | 0.0014 (7) | 0.0051 (8) | 0.0003 (8) |
C12A | 0.0237 (11) | 0.0223 (10) | 0.0188 (9) | −0.0055 (8) | 0.0019 (8) | 0.0035 (8) |
C13A | 0.0308 (12) | 0.0245 (11) | 0.0233 (10) | −0.0040 (8) | 0.0054 (9) | 0.0004 (9) |
C14A | 0.0388 (13) | 0.0275 (12) | 0.0207 (10) | −0.0117 (9) | 0.0046 (9) | −0.0032 (9) |
C15A | 0.0395 (14) | 0.0358 (13) | 0.0166 (10) | −0.0146 (10) | −0.0028 (9) | 0.0004 (9) |
C16A | 0.0275 (11) | 0.0283 (11) | 0.0197 (10) | −0.0069 (9) | −0.0021 (9) | 0.0041 (9) |
C17A | 0.0260 (11) | 0.0232 (10) | 0.0181 (9) | −0.0056 (8) | 0.0014 (8) | 0.0032 (8) |
C18A | 0.0195 (10) | 0.0269 (10) | 0.0174 (9) | −0.0035 (7) | 0.0004 (8) | 0.0048 (8) |
C19A | 0.0180 (10) | 0.0261 (10) | 0.0182 (9) | −0.0017 (7) | 0.0005 (8) | 0.0034 (8) |
C20A | 0.0193 (10) | 0.0248 (10) | 0.0224 (10) | −0.0045 (7) | 0.0028 (8) | 0.0038 (8) |
C21A | 0.0228 (11) | 0.0256 (11) | 0.0299 (11) | −0.0033 (8) | −0.0016 (9) | 0.0009 (9) |
C22A | 0.0225 (12) | 0.0333 (12) | 0.0381 (13) | −0.0029 (9) | −0.0038 (10) | 0.0064 (11) |
C23A | 0.0246 (11) | 0.0232 (11) | 0.0465 (15) | −0.0003 (8) | 0.0021 (10) | 0.0036 (10) |
C24A | 0.0268 (12) | 0.0275 (11) | 0.0346 (12) | −0.0031 (9) | 0.0075 (10) | −0.0020 (10) |
C25A | 0.0228 (11) | 0.0286 (11) | 0.0243 (10) | −0.0033 (8) | 0.0049 (9) | 0.0027 (9) |
C26A | 0.0287 (12) | 0.0350 (13) | 0.0219 (10) | −0.0008 (9) | 0.0032 (9) | −0.0072 (9) |
C27A | 0.0266 (12) | 0.0447 (14) | 0.0175 (10) | 0.0014 (10) | −0.0007 (9) | −0.0023 (10) |
C28A | 0.0221 (11) | 0.0329 (12) | 0.0183 (10) | −0.0008 (8) | 0.0013 (8) | 0.0008 (9) |
O1B | 0.0258 (8) | 0.0288 (8) | 0.0262 (8) | 0.0019 (6) | −0.0045 (7) | 0.0001 (7) |
O2B | 0.0274 (8) | 0.0200 (8) | 0.0358 (9) | −0.0040 (6) | −0.0042 (7) | 0.0020 (7) |
N1B | 0.0204 (9) | 0.0188 (8) | 0.0205 (8) | −0.0009 (6) | −0.0014 (7) | −0.0007 (7) |
N2B | 0.0205 (8) | 0.0198 (8) | 0.0227 (8) | 0.0005 (6) | −0.0012 (7) | −0.0006 (7) |
C1B | 0.0218 (10) | 0.0193 (10) | 0.0263 (11) | 0.0009 (7) | 0.0003 (9) | −0.0034 (8) |
C2B | 0.0238 (11) | 0.0267 (11) | 0.0298 (11) | −0.0020 (8) | −0.0014 (9) | −0.0087 (9) |
C3B | 0.0259 (11) | 0.0331 (12) | 0.0246 (10) | 0.0028 (9) | −0.0077 (9) | −0.0095 (9) |
C4B | 0.0248 (11) | 0.0272 (11) | 0.0172 (9) | 0.0050 (8) | −0.0009 (8) | −0.0050 (8) |
C5B | 0.0375 (13) | 0.0363 (13) | 0.0182 (10) | 0.0099 (10) | −0.0058 (9) | −0.0041 (9) |
C6B | 0.0434 (14) | 0.0291 (12) | 0.0175 (10) | 0.0114 (10) | 0.0015 (10) | 0.0023 (9) |
C7B | 0.0345 (12) | 0.0215 (10) | 0.0223 (10) | 0.0032 (8) | 0.0063 (9) | 0.0005 (9) |
C8B | 0.0235 (10) | 0.0213 (10) | 0.0192 (9) | 0.0030 (7) | 0.0020 (8) | −0.0007 (8) |
C9B | 0.0210 (10) | 0.0206 (10) | 0.0173 (9) | 0.0035 (7) | 0.0021 (8) | −0.0034 (8) |
C10B | 0.0176 (9) | 0.0186 (9) | 0.0185 (9) | 0.0016 (7) | −0.0011 (7) | −0.0005 (7) |
C11B | 0.0202 (10) | 0.0181 (9) | 0.0220 (9) | −0.0003 (7) | 0.0008 (8) | −0.0022 (8) |
C12B | 0.0217 (10) | 0.0177 (9) | 0.0218 (10) | −0.0017 (7) | −0.0010 (8) | 0.0020 (8) |
C13B | 0.0276 (11) | 0.0210 (10) | 0.0272 (11) | 0.0049 (8) | −0.0041 (9) | 0.0004 (9) |
C14B | 0.0352 (13) | 0.0222 (10) | 0.0267 (11) | 0.0038 (9) | −0.0042 (10) | −0.0043 (9) |
C15B | 0.0298 (11) | 0.0254 (11) | 0.0210 (9) | −0.0010 (8) | −0.0050 (9) | 0.0003 (9) |
C16B | 0.0235 (10) | 0.0209 (10) | 0.0217 (10) | 0.0010 (7) | −0.0030 (8) | 0.0037 (8) |
C17B | 0.0195 (10) | 0.0188 (9) | 0.0196 (9) | −0.0013 (7) | 0.0005 (8) | 0.0023 (8) |
C18B | 0.0179 (9) | 0.0204 (10) | 0.0193 (9) | −0.0016 (7) | 0.0004 (7) | 0.0026 (8) |
C19B | 0.0193 (10) | 0.0201 (10) | 0.0198 (9) | −0.0007 (7) | 0.0031 (8) | 0.0025 (8) |
C20B | 0.0217 (10) | 0.0195 (10) | 0.0204 (9) | 0.0000 (7) | 0.0068 (8) | 0.0018 (8) |
C21B | 0.0232 (10) | 0.0237 (10) | 0.0221 (9) | 0.0009 (8) | 0.0056 (8) | 0.0038 (8) |
C22B | 0.0239 (11) | 0.0284 (11) | 0.0262 (11) | 0.0028 (8) | 0.0037 (9) | 0.0081 (9) |
C23B | 0.0287 (12) | 0.0231 (11) | 0.0374 (13) | 0.0060 (8) | 0.0081 (10) | 0.0053 (10) |
C24B | 0.0327 (12) | 0.0208 (10) | 0.0319 (12) | 0.0011 (9) | 0.0122 (10) | −0.0002 (9) |
C25B | 0.0243 (11) | 0.0206 (10) | 0.0258 (10) | −0.0016 (7) | 0.0077 (9) | 0.0000 (8) |
C26B | 0.0310 (12) | 0.0249 (11) | 0.0256 (11) | −0.0045 (8) | 0.0062 (9) | −0.0044 (9) |
C27B | 0.0255 (11) | 0.0297 (11) | 0.0230 (10) | −0.0057 (8) | 0.0007 (9) | −0.0037 (9) |
C28B | 0.0224 (10) | 0.0237 (10) | 0.0206 (10) | −0.0025 (8) | 0.0005 (8) | 0.0016 (8) |
O3 | 0.0384 (11) | 0.0768 (15) | 0.0342 (10) | 0.0022 (10) | 0.0018 (9) | 0.0200 (11) |
C29 | 0.0376 (15) | 0.0487 (16) | 0.0380 (15) | 0.0013 (12) | 0.0063 (11) | 0.0098 (13) |
Geometric parameters (Å, º) top
O1A—C28A | 1.280 (3) | N1B—C17B | 1.404 (3) |
O2A—C1A | 1.346 (3) | N1B—H1NB | 0.91 (3) |
O2A—H2OA | 0.86 (4) | N2B—C11B | 1.289 (3) |
N1A—C18A | 1.315 (3) | N2B—C12B | 1.415 (3) |
N1A—C17A | 1.404 (3) | C1B—C10B | 1.398 (3) |
N1A—H1NA | 0.89 (4) | C1B—C2B | 1.413 (3) |
N2A—C11A | 1.291 (3) | C2B—C3B | 1.358 (3) |
N2A—C12A | 1.415 (3) | C2B—H2BA | 0.9300 |
C1A—C10A | 1.396 (3) | C3B—C4B | 1.426 (3) |
C1A—C2A | 1.414 (3) | C3B—H3BA | 0.9300 |
C2A—C3A | 1.360 (3) | C4B—C9B | 1.420 (3) |
C2A—H2AA | 0.9300 | C4B—C5B | 1.420 (3) |
C3A—C4A | 1.419 (4) | C5B—C6B | 1.370 (4) |
C3A—H3AA | 0.9300 | C5B—H5BA | 0.9300 |
C4A—C5A | 1.415 (3) | C6B—C7B | 1.405 (3) |
C4A—C9A | 1.422 (3) | C6B—H6BA | 0.9300 |
C5A—C6A | 1.366 (4) | C7B—C8B | 1.369 (3) |
C5A—H5AA | 0.9300 | C7B—H7BA | 0.9300 |
C6A—C7A | 1.400 (4) | C8B—C9B | 1.417 (3) |
C6A—H6AA | 0.9300 | C8B—H8BA | 0.9300 |
C7A—C8A | 1.375 (3) | C9B—C10B | 1.444 (3) |
C7A—H7AA | 0.9300 | C10B—C11B | 1.440 (3) |
C8A—C9A | 1.418 (3) | C11B—H11B | 0.9300 |
C8A—H8AA | 0.9300 | C12B—C13B | 1.392 (3) |
C9A—C10A | 1.445 (3) | C12B—C17B | 1.406 (3) |
C10A—C11A | 1.449 (3) | C13B—C14B | 1.386 (3) |
C11A—H11A | 0.9300 | C13B—H13B | 0.9300 |
C12A—C13A | 1.397 (3) | C14B—C15B | 1.395 (3) |
C12A—C17A | 1.405 (3) | C14B—H14B | 0.9300 |
C13A—C14A | 1.388 (3) | C15B—C16B | 1.381 (3) |
C13A—H13A | 0.9300 | C15B—H15B | 0.9300 |
C14A—C15A | 1.388 (4) | C16B—C17B | 1.393 (3) |
C14A—H14A | 0.9300 | C16B—H16B | 0.9300 |
C15A—C16A | 1.386 (3) | C18B—C19B | 1.391 (3) |
C15A—H15A | 0.9300 | C18B—H18B | 0.9300 |
C16A—C17A | 1.394 (3) | C19B—C28B | 1.454 (3) |
C16A—H16A | 0.9300 | C19B—C20B | 1.461 (3) |
C18A—C19A | 1.400 (3) | C20B—C21B | 1.407 (3) |
C18A—H18A | 0.9300 | C20B—C25B | 1.414 (3) |
C19A—C28A | 1.444 (3) | C21B—C22B | 1.382 (3) |
C19A—C20A | 1.456 (3) | C21B—H21B | 0.9300 |
C20A—C25A | 1.408 (3) | C22B—C23B | 1.401 (3) |
C20A—C21A | 1.415 (3) | C22B—H22B | 0.9300 |
C21A—C22A | 1.381 (3) | C23B—C24B | 1.371 (4) |
C21A—H21A | 0.9300 | C23B—H23B | 0.9300 |
C22A—C23A | 1.392 (4) | C24B—C25B | 1.407 (3) |
C22A—H22A | 0.9300 | C24B—H24B | 0.9300 |
C23A—C24A | 1.372 (4) | C25B—C26B | 1.435 (3) |
C23A—H23A | 0.9300 | C26B—C27B | 1.350 (3) |
C24A—C25A | 1.413 (3) | C26B—H26B | 0.9300 |
C24A—H24A | 0.9300 | C27B—C28B | 1.445 (3) |
C25A—C26A | 1.435 (3) | C27B—H27B | 0.9300 |
C26A—C27A | 1.350 (3) | O3—C29 | 1.403 (3) |
C26A—H26A | 0.9300 | O3—HO3 | 0.94 (5) |
C27A—C28A | 1.436 (3) | C29—H29A | 0.9600 |
C27A—H27A | 0.9300 | C29—H29B | 0.9600 |
O1B—C28B | 1.269 (3) | C29—H29C | 0.9600 |
O2B—C1B | 1.344 (3) | Cg1—Cg2i | 3.569 (1) |
O2B—H2OB | 0.94 (4) | Cg3—Cg4ii | 3.562 (1) |
N1B—C18B | 1.327 (3) | Cg5—Cg6 | 3.637 (1) |
| | | |
C1A—O2A—H2OA | 110 (2) | C11B—N2B—C12B | 117.65 (17) |
C18A—N1A—C17A | 128.57 (19) | O2B—C1B—C10B | 122.32 (19) |
C18A—N1A—H1NA | 112 (2) | O2B—C1B—C2B | 117.09 (19) |
C17A—N1A—H1NA | 120 (2) | C10B—C1B—C2B | 120.6 (2) |
C11A—N2A—C12A | 119.29 (18) | C3B—C2B—C1B | 120.6 (2) |
O2A—C1A—C10A | 122.5 (2) | C3B—C2B—H2BA | 119.7 |
O2A—C1A—C2A | 116.2 (2) | C1B—C2B—H2BA | 119.7 |
C10A—C1A—C2A | 121.3 (2) | C2B—C3B—C4B | 121.4 (2) |
C3A—C2A—C1A | 119.8 (2) | C2B—C3B—H3BA | 119.3 |
C3A—C2A—H2AA | 120.1 | C4B—C3B—H3BA | 119.3 |
C1A—C2A—H2AA | 120.1 | C9B—C4B—C5B | 119.4 (2) |
C2A—C3A—C4A | 121.8 (2) | C9B—C4B—C3B | 118.9 (2) |
C2A—C3A—H3AA | 119.1 | C5B—C4B—C3B | 121.7 (2) |
C4A—C3A—H3AA | 119.1 | C6B—C5B—C4B | 121.0 (2) |
C5A—C4A—C3A | 121.1 (2) | C6B—C5B—H5BA | 119.5 |
C5A—C4A—C9A | 119.7 (2) | C4B—C5B—H5BA | 119.5 |
C3A—C4A—C9A | 119.1 (2) | C5B—C6B—C7B | 119.4 (2) |
C6A—C5A—C4A | 121.1 (3) | C5B—C6B—H6BA | 120.3 |
C6A—C5A—H5AA | 119.4 | C7B—C6B—H6BA | 120.3 |
C4A—C5A—H5AA | 119.4 | C8B—C7B—C6B | 121.0 (2) |
C5A—C6A—C7A | 119.5 (2) | C8B—C7B—H7BA | 119.5 |
C5A—C6A—H6AA | 120.3 | C6B—C7B—H7BA | 119.5 |
C7A—C6A—H6AA | 120.3 | C7B—C8B—C9B | 121.2 (2) |
C8A—C7A—C6A | 121.1 (3) | C7B—C8B—H8BA | 119.4 |
C8A—C7A—H7AA | 119.5 | C9B—C8B—H8BA | 119.4 |
C6A—C7A—H7AA | 119.5 | C8B—C9B—C4B | 118.00 (19) |
C7A—C8A—C9A | 120.9 (2) | C8B—C9B—C10B | 122.77 (19) |
C7A—C8A—H8AA | 119.5 | C4B—C9B—C10B | 119.23 (19) |
C9A—C8A—H8AA | 119.5 | C1B—C10B—C11B | 120.61 (19) |
C8A—C9A—C4A | 117.7 (2) | C1B—C10B—C9B | 119.19 (18) |
C8A—C9A—C10A | 123.3 (2) | C11B—C10B—C9B | 120.15 (18) |
C4A—C9A—C10A | 119.0 (2) | N2B—C11B—C10B | 122.38 (19) |
C1A—C10A—C9A | 118.9 (2) | N2B—C11B—H11B | 118.8 |
C1A—C10A—C11A | 120.10 (19) | C10B—C11B—H11B | 118.8 |
C9A—C10A—C11A | 121.0 (2) | C13B—C12B—C17B | 119.72 (19) |
N2A—C11A—C10A | 122.07 (19) | C13B—C12B—N2B | 122.83 (19) |
N2A—C11A—H11A | 119.0 | C17B—C12B—N2B | 117.45 (18) |
C10A—C11A—H11A | 119.0 | C14B—C13B—C12B | 120.3 (2) |
C13A—C12A—C17A | 119.9 (2) | C14B—C13B—H13B | 119.9 |
C13A—C12A—N2A | 123.1 (2) | C12B—C13B—H13B | 119.9 |
C17A—C12A—N2A | 117.00 (19) | C13B—C14B—C15B | 119.8 (2) |
C14A—C13A—C12A | 119.8 (2) | C13B—C14B—H14B | 120.1 |
C14A—C13A—H13A | 120.1 | C15B—C14B—H14B | 120.1 |
C12A—C13A—H13A | 120.1 | C16B—C15B—C14B | 120.4 (2) |
C13A—C14A—C15A | 120.3 (2) | C16B—C15B—H15B | 119.8 |
C13A—C14A—H14A | 119.9 | C14B—C15B—H15B | 119.8 |
C15A—C14A—H14A | 119.9 | C15B—C16B—C17B | 120.24 (19) |
C16A—C15A—C14A | 120.5 (2) | C15B—C16B—H16B | 119.9 |
C16A—C15A—H15A | 119.7 | C17B—C16B—H16B | 119.9 |
C14A—C15A—H15A | 119.7 | C16B—C17B—N1B | 123.91 (19) |
C15A—C16A—C17A | 119.9 (2) | C16B—C17B—C12B | 119.55 (19) |
C15A—C16A—H16A | 120.1 | N1B—C17B—C12B | 116.52 (18) |
C17A—C16A—H16A | 120.1 | N1B—C18B—C19B | 122.92 (19) |
C16A—C17A—N1A | 123.4 (2) | N1B—C18B—H18B | 118.5 |
C16A—C17A—C12A | 119.7 (2) | C19B—C18B—H18B | 118.5 |
N1A—C17A—C12A | 116.89 (19) | C18B—C19B—C28B | 119.29 (18) |
N1A—C18A—C19A | 122.82 (19) | C18B—C19B—C20B | 120.41 (19) |
N1A—C18A—H18A | 118.6 | C28B—C19B—C20B | 120.25 (18) |
C19A—C18A—H18A | 118.6 | C21B—C20B—C25B | 117.97 (19) |
C18A—C19A—C28A | 118.90 (19) | C21B—C20B—C19B | 123.24 (19) |
C18A—C19A—C20A | 121.26 (19) | C25B—C20B—C19B | 118.78 (19) |
C28A—C19A—C20A | 119.81 (19) | C22B—C21B—C20B | 121.1 (2) |
C25A—C20A—C21A | 117.3 (2) | C22B—C21B—H21B | 119.5 |
C25A—C20A—C19A | 119.17 (19) | C20B—C21B—H21B | 119.5 |
C21A—C20A—C19A | 123.5 (2) | C21B—C22B—C23B | 120.6 (2) |
C22A—C21A—C20A | 121.1 (2) | C21B—C22B—H22B | 119.7 |
C22A—C21A—H21A | 119.4 | C23B—C22B—H22B | 119.7 |
C20A—C21A—H21A | 119.4 | C24B—C23B—C22B | 119.3 (2) |
C21A—C22A—C23A | 120.9 (2) | C24B—C23B—H23B | 120.3 |
C21A—C22A—H22A | 119.5 | C22B—C23B—H23B | 120.3 |
C23A—C22A—H22A | 119.5 | C23B—C24B—C25B | 121.1 (2) |
C24A—C23A—C22A | 119.4 (2) | C23B—C24B—H24B | 119.4 |
C24A—C23A—H23A | 120.3 | C25B—C24B—H24B | 119.4 |
C22A—C23A—H23A | 120.3 | C24B—C25B—C20B | 119.9 (2) |
C23A—C24A—C25A | 120.7 (2) | C24B—C25B—C26B | 120.6 (2) |
C23A—C24A—H24A | 119.6 | C20B—C25B—C26B | 119.5 (2) |
C25A—C24A—H24A | 119.6 | C27B—C26B—C25B | 122.5 (2) |
C20A—C25A—C24A | 120.5 (2) | C27B—C26B—H26B | 118.7 |
C20A—C25A—C26A | 119.5 (2) | C25B—C26B—H26B | 118.7 |
C24A—C25A—C26A | 120.0 (2) | C26B—C27B—C28B | 121.5 (2) |
C27A—C26A—C25A | 121.8 (2) | C26B—C27B—H27B | 119.3 |
C27A—C26A—H26A | 119.1 | C28B—C27B—H27B | 119.3 |
C25A—C26A—H26A | 119.1 | O1B—C28B—C27B | 120.1 (2) |
C26A—C27A—C28A | 121.6 (2) | O1B—C28B—C19B | 122.39 (19) |
C26A—C27A—H27A | 119.2 | C27B—C28B—C19B | 117.47 (19) |
C28A—C27A—H27A | 119.2 | C29—O3—HO3 | 106 (2) |
O1A—C28A—C27A | 119.6 (2) | O3—C29—H29A | 109.5 |
O1A—C28A—C19A | 122.4 (2) | O3—C29—H29B | 109.5 |
C27A—C28A—C19A | 118.0 (2) | H29A—C29—H29B | 109.5 |
C1B—O2B—H2OB | 104 (3) | O3—C29—H29C | 109.5 |
C18B—N1B—C17B | 127.03 (18) | H29A—C29—H29C | 109.5 |
C18B—N1B—H1NB | 111.8 (17) | H29B—C29—H29C | 109.5 |
C17B—N1B—H1NB | 121.2 (17) | | |
| | | |
O2A—C1A—C2A—C3A | 179.7 (2) | O2B—C1B—C2B—C3B | 179.0 (2) |
C10A—C1A—C2A—C3A | −1.1 (3) | C10B—C1B—C2B—C3B | −0.3 (3) |
C1A—C2A—C3A—C4A | −1.2 (3) | C1B—C2B—C3B—C4B | 1.0 (4) |
C2A—C3A—C4A—C5A | −178.4 (2) | C2B—C3B—C4B—C9B | 0.3 (3) |
C2A—C3A—C4A—C9A | 0.9 (3) | C2B—C3B—C4B—C5B | 179.8 (2) |
C3A—C4A—C5A—C6A | 178.2 (2) | C9B—C4B—C5B—C6B | 2.3 (3) |
C9A—C4A—C5A—C6A | −1.1 (3) | C3B—C4B—C5B—C6B | −177.3 (2) |
C4A—C5A—C6A—C7A | 0.0 (4) | C4B—C5B—C6B—C7B | −1.1 (3) |
C5A—C6A—C7A—C8A | 0.8 (4) | C5B—C6B—C7B—C8B | −0.5 (3) |
C6A—C7A—C8A—C9A | −0.5 (3) | C6B—C7B—C8B—C9B | 0.8 (3) |
C7A—C8A—C9A—C4A | −0.7 (3) | C7B—C8B—C9B—C4B | 0.5 (3) |
C7A—C8A—C9A—C10A | 179.9 (2) | C7B—C8B—C9B—C10B | −179.72 (19) |
C5A—C4A—C9A—C8A | 1.5 (3) | C5B—C4B—C9B—C8B | −2.0 (3) |
C3A—C4A—C9A—C8A | −177.9 (2) | C3B—C4B—C9B—C8B | 177.56 (19) |
C5A—C4A—C9A—C10A | −179.1 (2) | C5B—C4B—C9B—C10B | 178.21 (19) |
C3A—C4A—C9A—C10A | 1.6 (3) | C3B—C4B—C9B—C10B | −2.2 (3) |
O2A—C1A—C10A—C9A | −177.37 (19) | O2B—C1B—C10B—C11B | −3.6 (3) |
C2A—C1A—C10A—C9A | 3.5 (3) | C2B—C1B—C10B—C11B | 175.73 (19) |
O2A—C1A—C10A—C11A | 4.8 (3) | O2B—C1B—C10B—C9B | 179.04 (18) |
C2A—C1A—C10A—C11A | −174.3 (2) | C2B—C1B—C10B—C9B | −1.6 (3) |
C8A—C9A—C10A—C1A | 175.7 (2) | C8B—C9B—C10B—C1B | −176.87 (19) |
C4A—C9A—C10A—C1A | −3.7 (3) | C4B—C9B—C10B—C1B | 2.9 (3) |
C8A—C9A—C10A—C11A | −6.5 (3) | C8B—C9B—C10B—C11B | 5.8 (3) |
C4A—C9A—C10A—C11A | 174.12 (19) | C4B—C9B—C10B—C11B | −174.49 (19) |
C12A—N2A—C11A—C10A | 177.02 (19) | C12B—N2B—C11B—C10B | −177.35 (18) |
C1A—C10A—C11A—N2A | −11.3 (3) | C1B—C10B—C11B—N2B | 10.2 (3) |
C9A—C10A—C11A—N2A | 170.9 (2) | C9B—C10B—C11B—N2B | −172.47 (19) |
C11A—N2A—C12A—C13A | −44.3 (3) | C11B—N2B—C12B—C13B | 43.6 (3) |
C11A—N2A—C12A—C17A | 137.7 (2) | C11B—N2B—C12B—C17B | −136.4 (2) |
C17A—C12A—C13A—C14A | −0.5 (3) | C17B—C12B—C13B—C14B | −0.8 (3) |
N2A—C12A—C13A—C14A | −178.4 (2) | N2B—C12B—C13B—C14B | 179.2 (2) |
C12A—C13A—C14A—C15A | −0.2 (3) | C12B—C13B—C14B—C15B | 0.9 (4) |
C13A—C14A—C15A—C16A | 0.5 (3) | C13B—C14B—C15B—C16B | −0.6 (4) |
C14A—C15A—C16A—C17A | −0.1 (3) | C14B—C15B—C16B—C17B | 0.1 (3) |
C15A—C16A—C17A—N1A | −178.0 (2) | C15B—C16B—C17B—N1B | 178.1 (2) |
C15A—C16A—C17A—C12A | −0.6 (3) | C15B—C16B—C17B—C12B | 0.0 (3) |
C18A—N1A—C17A—C16A | −5.7 (3) | C18B—N1B—C17B—C16B | 4.6 (3) |
C18A—N1A—C17A—C12A | 176.9 (2) | C18B—N1B—C17B—C12B | −177.23 (19) |
C13A—C12A—C17A—C16A | 0.9 (3) | C13B—C12B—C17B—C16B | 0.3 (3) |
N2A—C12A—C17A—C16A | 178.92 (18) | N2B—C12B—C17B—C16B | −179.69 (18) |
C13A—C12A—C17A—N1A | 178.45 (19) | C13B—C12B—C17B—N1B | −177.91 (19) |
N2A—C12A—C17A—N1A | −3.5 (3) | N2B—C12B—C17B—N1B | 2.1 (3) |
C17A—N1A—C18A—C19A | 179.5 (2) | C17B—N1B—C18B—C19B | 179.42 (19) |
N1A—C18A—C19A—C28A | 0.0 (3) | N1B—C18B—C19B—C28B | −1.4 (3) |
N1A—C18A—C19A—C20A | 178.39 (19) | N1B—C18B—C19B—C20B | −178.90 (18) |
C18A—C19A—C20A—C25A | −178.51 (19) | C18B—C19B—C20B—C21B | −5.2 (3) |
C28A—C19A—C20A—C25A | −0.2 (3) | C28B—C19B—C20B—C21B | 177.30 (19) |
C18A—C19A—C20A—C21A | 1.4 (3) | C18B—C19B—C20B—C25B | 175.36 (19) |
C28A—C19A—C20A—C21A | 179.7 (2) | C28B—C19B—C20B—C25B | −2.2 (3) |
C25A—C20A—C21A—C22A | 1.7 (3) | C25B—C20B—C21B—C22B | −1.1 (3) |
C19A—C20A—C21A—C22A | −178.2 (2) | C19B—C20B—C21B—C22B | 179.5 (2) |
C20A—C21A—C22A—C23A | −1.0 (4) | C20B—C21B—C22B—C23B | −0.4 (3) |
C21A—C22A—C23A—C24A | −0.8 (4) | C21B—C22B—C23B—C24B | 1.4 (3) |
C22A—C23A—C24A—C25A | 1.8 (4) | C22B—C23B—C24B—C25B | −0.9 (3) |
C21A—C20A—C25A—C24A | −0.7 (3) | C23B—C24B—C25B—C20B | −0.6 (3) |
C19A—C20A—C25A—C24A | 179.2 (2) | C23B—C24B—C25B—C26B | 178.0 (2) |
C21A—C20A—C25A—C26A | 179.8 (2) | C21B—C20B—C25B—C24B | 1.6 (3) |
C19A—C20A—C25A—C26A | −0.3 (3) | C19B—C20B—C25B—C24B | −178.90 (19) |
C23A—C24A—C25A—C20A | −1.0 (3) | C21B—C20B—C25B—C26B | −177.07 (19) |
C23A—C24A—C25A—C26A | 178.4 (2) | C19B—C20B—C25B—C26B | 2.4 (3) |
C20A—C25A—C26A—C27A | 0.4 (3) | C24B—C25B—C26B—C27B | −179.1 (2) |
C24A—C25A—C26A—C27A | −179.0 (2) | C20B—C25B—C26B—C27B | −0.5 (3) |
C25A—C26A—C27A—C28A | −0.1 (4) | C25B—C26B—C27B—C28B | −1.9 (3) |
C26A—C27A—C28A—O1A | 178.8 (2) | C26B—C27B—C28B—O1B | −176.9 (2) |
C26A—C27A—C28A—C19A | −0.3 (3) | C26B—C27B—C28B—C19B | 2.0 (3) |
C18A—C19A—C28A—O1A | −0.3 (3) | C18B—C19B—C28B—O1B | 1.3 (3) |
C20A—C19A—C28A—O1A | −178.7 (2) | C20B—C19B—C28B—O1B | 178.87 (19) |
C18A—C19A—C28A—C27A | 178.84 (19) | C18B—C19B—C28B—C27B | −177.57 (19) |
C20A—C19A—C28A—C27A | 0.5 (3) | C20B—C19B—C28B—C27B | 0.0 (3) |
Symmetry codes: (i) x+1/2, −y+1/2, z; (ii) x−1/2, −y+3/2, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C3A—H3AA···Cg7iii | 0.93 | 2.67 | 3.575 (3) | 163 |
C29—H29C···Cg1iv | 0.96 | 2.78 | 3.668 (3) | 154 |
N1A—H1NA···O1A | 0.88 (4) | 1.78 (4) | 2.542 (2) | 143 (3) |
N1B—H1NB···O1B | 0.91 (3) | 1.78 (3) | 2.560 (2) | 143 (2) |
O2A—H2OA···N2A | 0.86 (3) | 1.84 (4) | 2.588 (2) | 145 (3) |
O2B—H2OB···N2B | 0.95 (4) | 1.72 (4) | 2.600 (2) | 153 (3) |
O3—HO3···O1A | 0.94 (5) | 1.84 (5) | 2.763 (3) | 168 (3) |
Symmetry codes: (iii) −x+1/2, y−1/2, z+1/2; (iv) −x+1/2, y+1/2, z+1/2. |