Literature DB >> 25484788

Crystal structure of poly[μ-acetato-bis-[μ-2-oxo-2-(quinolin-8-yl)ethano-ato]tris-odium].

Rachel L Nicholls1, Christopher M Pask1, Bao Nguyen1.   

Abstract

The title compound [Na3(C11H6NO3)2(C2H3O2)] n , crystallized through diffusion of diethyl ether into methanol as needles. There are three crystallographically independent Na(+) cations present, each exhib-it-ing a distorted octa-hedral coordination geometry, two through coordination by five O atoms and one N atom, and one through coordination by six O atoms. A series of inter-molecular O⋯Na and N⋯Na contacts leads to the formation of chains along the a-axis direction.

Entities:  

Keywords:  acetate; crystal structure; keto acid; sodium

Year:  2014        PMID： 25484788      PMCID： PMC4257345          DOI： 10.1107/S1600536814023423

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

The sodium salt of 2-oxo-2-(quinolin-8-yl)ethanoic acid was prepared as an authentic product during a catalytic process development within our group. Ethyl 2-oxo-2-(quinolin-8-yl)ethano­ate was prepared by a literature procedure (Crespo-Peña et al., 2012 ▶) and then hydrolysed under basic conditions to yield the title compound. For sodium salts of keto-acids, see; Lis & Matuszewski (1984 ▶); Jain et al. (1969 ▶); Tavale et al. (1961 ▶, 1964 ▶); Rach et al. (1988 ▶). A similar Na⋯C=N(quinoline) inter­action is observed in a previously published samarium Schiff base complex (Li et al., 2008 ▶).

Experimental

Crystal data

[Na3(C11H6NO3)2(C2H3O2)] M = 528.35 Monoclinic, a = 6.1101 (5) Å b = 22.7075 (19) Å c = 16.1587 (12) Å β = 94.626 (7)° V = 2234.6 (3) Å3 Z = 4 Cu Kα radiation μ = 1.50 mm−1 T = 120 K 0.19 × 0.04 × 0.03 mm

Data collection

Agilent SuperNova (Dual, Cu at zero, Atlas) diffractometer Absorption correction: analytical [CrysAlis PRO (Agilent, 2014 ▶), based on expressions derived by Clark & Reid (1995 ▶)] T min = 0.887, T max = 0.971 7799 measured reflections 3943 independent reflections 2557 reflections with I > 2σ(I) R int = 0.059

Refinement

R[F 2 > 2σ(F 2)] = 0.050 wR(F 2) = 0.130 S = 0.99 3943 reflections 335 parameters H-atom parameters constrained Δρmax = 0.25 e Å−3 Δρmin = −0.29 e Å−3

Data collection: CrysAlis PRO (Agilent, 2014 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: OLEX2 (Dolomanov et al., 2009 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶). Crystal structure: contains datablock(s) I. DOI: 10.1107/S1600536814023423/pj2016sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536814023423/pj2016Isup2.hkl Click here for additional data file. . DOI: 10.1107/S1600536814023423/pj2016fig1.tif The asymmetric unit of (1) showing the labelling scheme. Displacement ellipsoids are at the 50% probability level. Hydrogen atoms have been omitted for clarity. Click here for additional data file. a . DOI: 10.1107/S1600536814023423/pj2016fig2.tif Partial packing diagram of (1) showing the one-dimensional chain along the crystallographic a-axis. Displacement ellipsoids are at the 50% probability level. Click here for additional data file. bc . DOI: 10.1107/S1600536814023423/pj2016fig3.tif Partial packing diagram of (1) viewed on the bc plane. Displacement ellipsoids are at the 50% probability level. CCDC reference: 1030741 Additional supporting information: crystallographic information; 3D view; checkCIF report
[Na3(C11H6NO3)2(C2H3O2)]F(000) = 1080
Mr = 528.35Dx = 1.570 Mg m−3
Monoclinic, P21/cCu Kα radiation, λ = 1.54184 Å
a = 6.1101 (5) ÅCell parameters from 1524 reflections
b = 22.7075 (19) Åθ = 5.5–72.4°
c = 16.1587 (12) ŵ = 1.50 mm−1
β = 94.626 (7)°T = 120 K
V = 2234.6 (3) Å3Needle, colourless
Z = 40.19 × 0.04 × 0.03 mm
Agilent SuperNova (Dual, Cu at zero, Atlas) diffractometer3943 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source2557 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.059
Detector resolution: 10.6191 pixels mm-1θmax = 66.6°, θmin = 3.4°
ω scansh = −4→7
Absorption correction: analytical [CrysAlis PRO (Agilent, 2014), based on expressions derived by Clark & Reid (1995)]k = −25→26
Tmin = 0.887, Tmax = 0.971l = −18→19
7799 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H-atom parameters constrained
S = 0.99w = 1/[σ2(Fo2) + (0.0475P)2] where P = (Fo2 + 2Fc2)/3
3943 reflections(Δ/σ)max < 0.001
335 parametersΔρmax = 0.25 e Å−3
0 restraintsΔρmin = −0.29 e Å−3
Experimental. Absorption correction: CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
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.
xyzUiso*/Ueq
N10.2460 (5)0.59015 (12)0.32073 (16)0.0248 (6)
C20.0893 (6)0.56634 (17)0.3616 (2)0.0324 (8)
H20.06470.52610.35570.039*
C3−0.0423 (7)0.59804 (19)0.4134 (2)0.0447 (11)
H3−0.14910.57890.44130.054*
C4−0.0117 (7)0.65702 (19)0.4222 (2)0.0428 (10)
H4−0.09800.67860.45610.051*
C50.1503 (5)0.68536 (16)0.3801 (2)0.0267 (7)
C60.2792 (5)0.65001 (14)0.33027 (19)0.0220 (7)
C70.1939 (6)0.74641 (16)0.3868 (2)0.0303 (8)
H70.10800.76980.41860.036*
C80.3585 (6)0.77153 (15)0.3477 (2)0.0281 (8)
H80.38410.81180.35240.034*
C90.4899 (6)0.73642 (14)0.3001 (2)0.0259 (7)
H90.60580.75380.27520.031*
C100.4523 (5)0.67691 (13)0.28926 (18)0.0197 (6)
C110.5912 (5)0.64329 (14)0.23363 (19)0.0204 (7)
C120.5049 (5)0.58940 (13)0.18503 (18)0.0180 (6)
O130.7770 (4)0.66025 (11)0.22217 (15)0.0303 (6)
O140.3382 (4)0.59685 (10)0.13640 (13)0.0237 (5)
O150.6225 (4)0.54440 (10)0.19491 (14)0.0255 (5)
N160.2494 (4)0.56492 (12)−0.33221 (16)0.0245 (6)
C170.4040 (6)0.53700 (16)−0.3695 (2)0.0285 (8)
H170.42320.4970−0.35900.034*
C180.5401 (7)0.56398 (17)−0.4235 (2)0.0371 (9)
H180.64540.5422−0.44870.045*
C190.5161 (7)0.62277 (17)−0.4390 (2)0.0385 (9)
H190.60370.6413−0.47550.046*
C200.3589 (6)0.65517 (15)−0.3995 (2)0.0268 (7)
C210.2230 (5)0.62401 (14)−0.34723 (18)0.0200 (6)
C220.3271 (6)0.71665 (16)−0.4110 (2)0.0310 (8)
H220.41790.7375−0.44400.037*
C230.1646 (6)0.74553 (16)−0.3741 (2)0.0307 (8)
H230.14610.7859−0.38160.037*
C240.0249 (5)0.71412 (14)−0.32455 (19)0.0241 (7)
H24−0.08930.7338−0.30170.029*
C250.0544 (5)0.65465 (14)−0.30924 (18)0.0208 (7)
C26−0.0895 (5)0.62462 (13)−0.25169 (18)0.0200 (6)
C27−0.0049 (5)0.57333 (13)−0.19636 (19)0.0182 (6)
O28−0.2754 (4)0.64243 (11)−0.24306 (15)0.0288 (5)
O290.1611 (3)0.58346 (10)−0.14860 (13)0.0219 (5)
O30−0.1234 (3)0.52831 (10)−0.20085 (13)0.0232 (5)
C310.7331 (9)0.65337 (18)−0.0025 (3)0.0526 (12)
H31A0.58840.66540.00960.079*
H31B0.76440.6685−0.05570.079*
H31C0.83870.66840.03950.079*
C320.7452 (5)0.58759 (14)−0.00364 (19)0.0205 (7)
O330.9040 (4)0.56211 (12)0.03523 (14)0.0312 (6)
O340.5933 (4)0.55990 (11)−0.04300 (14)0.0278 (5)
Na350.50542 (19)0.54983 (5)−0.18100 (7)0.0201 (3)
Na360.2478 (2)0.54062 (6)−0.00310 (8)0.0247 (3)
Na370.99681 (19)0.56515 (5)0.17420 (7)0.0198 (3)
U11U22U33U12U13U23
N10.0263 (16)0.0231 (15)0.0257 (13)−0.0049 (11)0.0074 (11)−0.0003 (12)
C20.041 (2)0.0288 (19)0.0285 (17)−0.0146 (15)0.0098 (15)−0.0036 (15)
C30.044 (2)0.053 (3)0.041 (2)−0.020 (2)0.0246 (18)−0.013 (2)
C40.041 (2)0.049 (3)0.041 (2)−0.0106 (18)0.0226 (18)−0.0217 (19)
C50.0249 (19)0.0326 (19)0.0230 (16)−0.0020 (14)0.0042 (13)−0.0095 (14)
C60.0215 (17)0.0213 (17)0.0228 (15)−0.0020 (12)0.0001 (12)−0.0012 (13)
C70.0286 (19)0.0312 (19)0.0310 (18)0.0072 (14)0.0005 (14)−0.0131 (15)
C80.040 (2)0.0166 (16)0.0269 (16)0.0015 (14)−0.0046 (15)−0.0049 (14)
C90.0260 (18)0.0201 (17)0.0314 (17)−0.0006 (13)0.0007 (13)−0.0020 (14)
C100.0200 (17)0.0187 (16)0.0199 (14)−0.0002 (12)−0.0030 (12)−0.0037 (13)
C110.0175 (17)0.0204 (16)0.0237 (15)−0.0006 (12)0.0043 (12)−0.0002 (13)
C120.0168 (16)0.0168 (16)0.0215 (14)−0.0002 (12)0.0080 (12)0.0007 (12)
O130.0193 (13)0.0291 (13)0.0431 (13)−0.0082 (9)0.0065 (10)−0.0104 (11)
O140.0174 (12)0.0270 (12)0.0267 (11)−0.0040 (9)0.0018 (9)−0.0018 (10)
O150.0183 (12)0.0200 (12)0.0395 (13)0.0009 (9)0.0108 (10)−0.0027 (10)
N160.0279 (16)0.0189 (14)0.0277 (14)0.0010 (11)0.0087 (11)0.0011 (12)
C170.034 (2)0.0255 (18)0.0274 (16)0.0027 (14)0.0107 (14)−0.0026 (14)
C180.041 (2)0.034 (2)0.0386 (19)0.0038 (17)0.0206 (17)−0.0013 (17)
C190.045 (2)0.040 (2)0.0339 (19)−0.0035 (17)0.0211 (17)0.0055 (18)
C200.0318 (19)0.0251 (18)0.0242 (15)−0.0025 (14)0.0059 (14)0.0033 (14)
C210.0219 (17)0.0211 (16)0.0170 (14)−0.0043 (12)0.0012 (12)0.0001 (12)
C220.035 (2)0.030 (2)0.0284 (17)−0.0062 (15)0.0047 (14)0.0106 (15)
C230.036 (2)0.0226 (18)0.0320 (18)−0.0030 (14)−0.0043 (15)0.0071 (15)
C240.0265 (18)0.0204 (17)0.0246 (16)0.0025 (13)−0.0027 (13)0.0019 (13)
C250.0213 (17)0.0215 (17)0.0193 (14)−0.0005 (12)−0.0008 (12)0.0008 (12)
C260.0201 (17)0.0190 (16)0.0206 (14)0.0004 (12)0.0007 (12)−0.0029 (13)
C270.0133 (16)0.0181 (16)0.0245 (15)0.0017 (11)0.0085 (12)−0.0015 (13)
O280.0186 (13)0.0308 (13)0.0375 (13)0.0084 (10)0.0045 (10)0.0062 (11)
O290.0153 (12)0.0242 (12)0.0258 (11)0.0035 (8)−0.0010 (9)0.0005 (9)
O300.0169 (12)0.0212 (12)0.0323 (12)−0.0004 (9)0.0070 (9)0.0016 (10)
C310.084 (3)0.025 (2)0.046 (2)−0.007 (2)−0.013 (2)0.0025 (18)
C320.0135 (15)0.0274 (18)0.0205 (14)−0.0018 (12)0.0004 (12)0.0025 (13)
O330.0159 (12)0.0532 (16)0.0243 (11)0.0085 (10)0.0012 (9)0.0068 (11)
O340.0150 (12)0.0415 (15)0.0269 (11)−0.0051 (9)0.0013 (9)−0.0098 (11)
Na350.0146 (6)0.0211 (6)0.0245 (6)0.0003 (4)0.0016 (5)−0.0015 (5)
Na360.0124 (6)0.0279 (7)0.0341 (7)0.0005 (5)0.0035 (5)0.0016 (5)
Na370.0149 (6)0.0221 (6)0.0224 (6)−0.0002 (4)0.0019 (4)0.0006 (5)
N1—C21.321 (4)C24—H240.9300
N1—C61.381 (4)C24—C251.382 (5)
N1—Na37i2.769 (3)C25—C261.495 (4)
C2—H20.9300C26—C271.532 (4)
C2—C31.406 (5)C26—O281.224 (4)
C2—Na37i3.035 (4)C27—O291.245 (4)
C3—H30.9300C27—O301.252 (4)
C3—C41.358 (6)C27—Na35i3.069 (3)
C4—H40.9300O28—Na35i2.727 (3)
C4—C51.402 (5)O29—Na352.337 (2)
C5—C61.419 (5)O29—Na362.560 (2)
C5—C71.414 (5)O30—Na35i2.367 (2)
C6—C101.430 (5)O30—Na37ii2.288 (2)
C7—H70.9300C31—H31A0.9600
C7—C81.355 (5)C31—H31B0.9600
C8—H80.9300C31—H31C0.9600
C8—C91.404 (5)C31—C321.496 (5)
C9—H90.9300C32—O331.254 (4)
C9—C101.380 (5)C32—O341.251 (4)
C10—C111.495 (4)C32—Na36ii2.914 (4)
C11—C121.525 (4)O33—Na36ii2.549 (3)
C11—O131.227 (4)O33—Na36iii2.290 (3)
C12—O141.247 (4)O33—Na372.272 (2)
C12—O151.252 (4)O34—Na352.263 (2)
C12—Na373.074 (3)O34—Na362.299 (2)
O13—Na372.690 (3)O34—Na36ii2.567 (3)
O14—Na362.610 (3)Na35—O15ii2.283 (2)
O14—Na37i2.334 (2)Na35—C27iii3.069 (3)
O15—Na35ii2.283 (2)Na35—O28iii2.727 (3)
O15—Na372.385 (2)Na35—O30iii2.367 (2)
N16—C171.322 (4)Na35—Na36ii3.8233 (18)
N16—C211.371 (4)Na35—Na363.3934 (17)
N16—Na352.814 (3)Na36—C32ii2.913 (4)
C17—H170.9300Na36—O33ii2.549 (3)
C17—C181.395 (5)Na36—O33i2.290 (3)
C17—Na353.073 (4)Na36—O34ii2.567 (3)
C18—H180.9300Na36—Na35ii3.8233 (18)
C18—C191.364 (6)Na36—Na36iv3.554 (3)
C19—H190.9300Na36—Na36ii3.586 (3)
C19—C201.403 (5)Na36—Na37i3.4027 (16)
C20—C211.420 (4)Na37—N1iii2.769 (3)
C20—C221.420 (5)Na37—C2iii3.035 (4)
C21—C251.423 (4)Na37—O14iii2.334 (2)
C22—H220.9300Na37—O30ii2.288 (2)
C22—C231.366 (5)Na37—Na36iii3.4026 (16)
C23—H230.9300Na37—Na36ii3.8705 (18)
C23—C241.410 (5)
C2—N1—C6116.9 (3)O29—Na35—Na36ii107.87 (7)
C2—N1—Na37i88.4 (2)O29—Na35—Na37v154.51 (7)
C6—N1—Na37i111.3 (2)O29—Na35—Na37ii60.34 (6)
N1—C2—H2118.0O30iii—Na35—N16112.27 (9)
N1—C2—C3124.1 (3)O30iii—Na35—C1787.99 (9)
N1—C2—Na37i65.77 (18)O30iii—Na35—C27iii22.17 (8)
C3—C2—H2118.0O30iii—Na35—O28iii66.74 (8)
C3—C2—Na37i122.0 (3)O30iii—Na35—Na36128.10 (7)
Na37i—C2—H282.7O30iii—Na35—Na36ii70.88 (6)
C2—C3—H3120.4O30iii—Na35—Na37ii127.51 (7)
C4—C3—C2119.1 (4)O30iii—Na35—Na37v30.11 (6)
C4—C3—H3120.4O34—Na35—O15ii104.12 (10)
C3—C4—H4120.0O34—Na35—N16156.15 (10)
C3—C4—C5119.9 (3)O34—Na35—C17177.87 (10)
C5—C4—H4120.0O34—Na35—C27iii84.64 (9)
C4—C5—C6117.5 (3)O34—Na35—O28iii101.53 (9)
C4—C5—C7123.3 (3)O34—Na35—O2983.84 (9)
C7—C5—C6119.2 (3)O34—Na35—O30iii90.03 (9)
N1—C6—C5122.5 (3)O34—Na35—Na36ii40.55 (7)
N1—C6—C10118.4 (3)O34—Na35—Na3642.34 (6)
C5—C6—C10119.1 (3)O34—Na35—Na37ii99.15 (7)
C5—C7—H7119.4O34—Na35—Na37v85.38 (7)
C8—C7—C5121.3 (3)Na36—Na35—Na36ii59.24 (4)
C8—C7—H7119.4Na36—Na35—Na37v109.87 (4)
C7—C8—H8120.2Na36ii—Na35—Na37ii83.36 (3)
C7—C8—C9119.6 (3)Na36—Na35—Na37ii62.07 (3)
C9—C8—H8120.2Na36ii—Na35—Na37v51.48 (3)
C8—C9—H9119.0Na37v—Na35—Na37ii98.91 (4)
C10—C9—C8122.0 (3)O14—Na36—C32ii117.07 (9)
C10—C9—H9119.0O14—Na36—Na35128.39 (7)
C6—C10—C11122.5 (3)O14—Na36—Na35ii63.15 (6)
C9—C10—C6118.8 (3)O14—Na36—Na36iv110.54 (7)
C9—C10—C11118.7 (3)O14—Na36—Na36ii96.09 (7)
C10—C11—C12122.0 (3)O14—Na36—Na37i43.22 (5)
O13—C11—C10120.5 (3)O29—Na36—O14128.38 (9)
O13—C11—C12117.4 (3)O29—Na36—C32ii114.54 (9)
C11—C12—Na3782.75 (17)O29—Na36—O34ii130.52 (9)
O14—C12—C11116.5 (3)O29—Na36—Na3543.48 (5)
O14—C12—O15128.5 (3)O29—Na36—Na35ii163.36 (7)
O14—C12—Na37137.8 (2)O29—Na36—Na36iv96.27 (7)
O15—C12—C11114.7 (3)O29—Na36—Na36ii109.56 (7)
O15—C12—Na3746.18 (15)O29—Na36—Na37i129.57 (7)
C11—O13—Na37106.3 (2)C32ii—Na36—Na3594.98 (7)
C12—O14—Na36125.7 (2)C32ii—Na36—Na35ii55.28 (7)
C12—O14—Na37i119.68 (19)C32ii—Na36—Na36iv59.35 (7)
Na37i—O14—Na3686.79 (8)C32ii—Na36—Na36ii58.33 (7)
C12—O15—Na35ii124.3 (2)C32ii—Na36—Na37i97.95 (7)
C12—O15—Na37111.58 (19)O33ii—Na36—O14132.21 (9)
Na35ii—O15—Na37119.72 (10)O33i—Na36—O1478.29 (9)
C17—N16—C21117.8 (3)O33ii—Na36—O2996.64 (8)
C17—N16—Na3588.3 (2)O33i—Na36—O2992.35 (8)
C21—N16—Na35108.79 (19)O33ii—Na36—C32ii25.43 (8)
N16—C17—H17118.0O33i—Na36—C32ii102.34 (10)
N16—C17—C18123.9 (3)O33i—Na36—O33ii85.60 (10)
N16—C17—Na3566.26 (18)O33i—Na36—O34156.71 (11)
C18—C17—H17118.0O33i—Na36—O34ii116.40 (10)
C18—C17—Na35119.8 (3)O33ii—Na36—O34ii50.81 (7)
Na35—C17—H1784.3O33ii—Na36—Na35ii77.35 (6)
C17—C18—H18120.5O33i—Na36—Na35135.58 (8)
C19—C18—C17118.9 (3)O33i—Na36—Na35ii102.52 (7)
C19—C18—H18120.5O33ii—Na36—Na3594.01 (7)
C18—C19—H19120.1O33ii—Na36—Na36ii80.37 (7)
C18—C19—C20119.9 (3)O33i—Na36—Na36iv45.64 (8)
C20—C19—H19120.1O33i—Na36—Na36ii155.10 (9)
C19—C20—C21117.6 (3)O33ii—Na36—Na36iv39.97 (6)
C19—C20—C22123.2 (3)O33ii—Na36—Na37i98.05 (7)
C22—C20—C21119.2 (3)O33i—Na36—Na37i41.57 (6)
N16—C21—C20121.8 (3)O34ii—Na36—O1497.80 (8)
N16—C21—C25118.8 (3)O34—Na36—O1490.80 (8)
C20—C21—C25119.4 (3)O34—Na36—O2978.28 (8)
C20—C22—H22119.6O34ii—Na36—C32ii25.40 (8)
C23—C22—C20120.8 (3)O34—Na36—C32ii100.94 (10)
C23—C22—H22119.6O34—Na36—O33ii116.40 (10)
C22—C23—H23120.0O34—Na36—O34ii85.21 (10)
C22—C23—C24120.0 (3)O34ii—Na36—Na35ii34.96 (5)
C24—C23—H23120.0O34ii—Na36—Na3596.33 (6)
C23—C24—H24119.3O34—Na36—Na35ii90.41 (7)
C25—C24—C23121.3 (3)O34—Na36—Na3541.53 (6)
C25—C24—H24119.3O34—Na36—Na36ii45.51 (7)
C21—C25—C26121.9 (3)O34ii—Na36—Na36ii39.70 (6)
C24—C25—C21119.3 (3)O34ii—Na36—Na36iv80.41 (7)
C24—C25—C26118.8 (3)O34—Na36—Na36iv155.59 (9)
C25—C26—C27121.5 (3)O34ii—Na36—Na37i94.98 (6)
O28—C26—C25121.2 (3)O34—Na36—Na37i133.75 (8)
O28—C26—C27117.2 (3)Na35—Na36—Na35ii120.76 (4)
C26—C27—Na35i83.92 (17)Na35—Na36—Na36ii66.36 (4)
O29—C27—C26116.2 (3)Na35—Na36—Na36iv120.68 (6)
O29—C27—O30128.7 (3)Na35—Na36—Na37i167.03 (5)
O29—C27—Na35i137.1 (2)Na36ii—Na36—Na35ii54.40 (4)
O30—C27—C26114.9 (3)Na36iv—Na36—Na35ii89.01 (5)
O30—C27—Na35i45.52 (15)Na36iv—Na36—Na36ii117.67 (7)
C26—O28—Na35i105.9 (2)Na37i—Na36—Na35ii66.99 (4)
C27—O29—Na35120.25 (19)Na37i—Na36—Na36ii120.36 (6)
C27—O29—Na36126.7 (2)Na37i—Na36—Na36iv67.57 (4)
Na35—O29—Na3687.60 (8)N1iii—Na37—C2iii25.79 (9)
C27—O30—Na35i112.32 (19)N1iii—Na37—C12112.78 (9)
C27—O30—Na37ii124.2 (2)N1iii—Na37—Na35ii118.43 (7)
Na37ii—O30—Na35i118.63 (10)N1iii—Na37—Na35v75.29 (7)
H31A—C31—H31B109.5N1iii—Na37—Na36iii119.97 (7)
H31A—C31—H31C109.5N1iii—Na37—Na36ii153.15 (7)
H31B—C31—H31C109.5C2iii—Na37—C1292.63 (10)
C32—C31—H31A109.5C2iii—Na37—Na35ii93.41 (7)
C32—C31—H31B109.5C2iii—Na37—Na35v84.17 (8)
C32—C31—H31C109.5C2iii—Na37—Na36iii141.35 (9)
C31—C32—Na36ii176.4 (3)C2iii—Na37—Na36ii138.44 (8)
O33—C32—C31119.4 (3)C12—Na37—Na35ii50.62 (6)
O33—C32—Na36ii60.79 (18)C12—Na37—Na35v149.24 (7)
O34—C32—C31118.2 (3)C12—Na37—Na36iii125.90 (7)
O34—C32—O33122.3 (3)C12—Na37—Na36ii80.15 (6)
O34—C32—Na36ii61.64 (18)O13—Na37—N1iii80.90 (8)
C32—O33—Na36iii130.7 (2)O13—Na37—C2iii76.26 (10)
C32—O33—Na36ii93.8 (2)O13—Na37—C1247.68 (8)
C32—O33—Na37127.0 (2)O13—Na37—Na35v155.72 (7)
Na36iii—O33—Na36ii94.40 (10)O13—Na37—Na35ii96.49 (6)
Na37—O33—Na36ii106.67 (10)O13—Na37—Na36ii122.07 (7)
Na37—O33—Na36iii96.46 (10)O13—Na37—Na36iii130.05 (7)
C32—O34—Na35131.2 (2)O14iii—Na37—N1iii73.69 (8)
C32—O34—Na36ii93.0 (2)O14iii—Na37—C2iii99.20 (9)
C32—O34—Na36127.8 (2)O14iii—Na37—C12149.10 (9)
Na35—O34—Na36ii104.49 (10)O14iii—Na37—O13107.78 (9)
Na35—O34—Na3696.13 (9)O14iii—Na37—O15170.06 (10)
Na36—O34—Na36ii94.80 (10)O14iii—Na37—Na35v61.01 (6)
O15ii—Na35—N1682.34 (9)O14iii—Na37—Na35ii154.67 (7)
O15ii—Na35—C1776.91 (9)O14iii—Na37—Na36iii49.99 (6)
O15ii—Na35—C27iii118.90 (9)O14iii—Na37—Na36ii107.83 (7)
O15ii—Na35—O28iii149.41 (9)O15—Na37—N1iii112.82 (9)
O15ii—Na35—O2991.21 (9)O15—Na37—C2iii88.02 (10)
O15ii—Na35—O30iii96.73 (9)O15—Na37—C1222.25 (8)
O15ii—Na35—Na36ii71.54 (7)O15—Na37—O1367.13 (8)
O15ii—Na35—Na3681.21 (7)O15—Na37—Na35ii29.41 (6)
O15ii—Na35—Na37ii30.87 (6)O15—Na37—Na35v127.04 (7)
O15ii—Na35—Na37v69.18 (6)O15—Na37—Na36ii70.01 (6)
N16—Na35—C1725.48 (9)O15—Na37—Na36iii126.03 (7)
N16—Na35—C27iii112.70 (9)O30ii—Na37—N1iii82.82 (9)
N16—Na35—Na36118.67 (7)O30ii—Na37—C2iii77.73 (10)
N16—Na35—Na36ii153.86 (7)O30ii—Na37—C12118.21 (9)
N16—Na35—Na37v118.11 (7)O30ii—Na37—O13149.27 (9)
N16—Na35—Na37ii74.45 (6)O30ii—Na37—O14iii92.27 (9)
C17—Na35—Na36139.79 (8)O30ii—Na37—O1595.96 (9)
C17—Na35—Na36ii139.08 (8)O30ii—Na37—Na35v31.26 (6)
C17—Na35—Na37v93.29 (7)O30ii—Na37—Na35ii68.97 (6)
C17—Na35—Na37ii82.69 (7)O30ii—Na37—Na36ii70.37 (7)
C27iii—Na35—C1793.22 (9)O30ii—Na37—Na36iii80.69 (6)
C27iii—Na35—Na36126.95 (7)O33—Na37—N1iii158.05 (10)
C27iii—Na35—Na36ii80.24 (7)O33—Na37—C2iii176.10 (11)
C27iii—Na35—Na37ii149.63 (7)O33—Na37—C1283.95 (9)
C27iii—Na35—Na37v51.11 (6)O33—Na37—O13102.63 (9)
O28iii—Na35—N1680.90 (8)O33—Na37—O14iii84.70 (9)
O28iii—Na35—C1776.96 (9)O33—Na37—O1588.11 (9)
O28iii—Na35—C27iii47.57 (7)O33—Na37—O30ii102.21 (10)
O28iii—Na35—Na36ii121.72 (6)O33—Na37—Na35ii82.97 (7)
O28iii—Na35—Na36129.36 (7)O33—Na37—Na35v97.80 (7)
O28iii—Na35—Na37ii154.89 (7)O33—Na37—Na36ii39.11 (7)
O28iii—Na35—Na37v96.80 (6)O33—Na37—Na36iii41.96 (6)
O29—Na35—N1672.98 (8)Na35v—Na37—Na35ii98.91 (4)
O29—Na35—C1798.04 (9)Na36iii—Na37—Na35ii108.19 (4)
O29—Na35—C27iii149.60 (9)Na36ii—Na37—Na35v82.16 (3)
O29—Na35—O28iii107.95 (8)Na36iii—Na37—Na35v61.53 (3)
O29—Na35—O30iii170.97 (10)Na36ii—Na37—Na35ii50.77 (3)
O29—Na35—Na3648.92 (6)Na36iii—Na37—Na36ii58.08 (4)
N1—C2—C3—C40.9 (7)C27iii—Na35—Na36—Na35ii−46.01 (9)
N1—C6—C10—C9−178.4 (3)C27iii—Na35—Na36—Na36ii−46.01 (9)
N1—C6—C10—C112.9 (5)C27iii—Na35—Na36—Na36iv−155.26 (9)
C2—N1—C6—C5−1.1 (5)C27iii—Na35—Na36—Na37i77.9 (3)
C2—N1—C6—C10177.9 (3)O28—C26—C27—O29−118.7 (3)
C2—C3—C4—C5−0.3 (7)O28—C26—C27—O3055.8 (4)
C3—C4—C5—C6−0.9 (6)O28—C26—C27—Na35i21.5 (3)
C3—C4—C5—C7−179.3 (4)O28iii—Na35—Na36—O14−29.13 (13)
C4—C5—C6—N11.7 (5)O28iii—Na35—Na36—O2979.27 (11)
C4—C5—C6—C10−177.3 (3)O28iii—Na35—Na36—C32ii−159.81 (10)
C4—C5—C7—C8177.2 (4)O28iii—Na35—Na36—O33ii174.69 (9)
C5—C6—C10—C90.6 (5)O28iii—Na35—Na36—O33i86.89 (14)
C5—C6—C10—C11−178.1 (3)O28iii—Na35—Na36—O34−58.92 (13)
C5—C7—C8—C9−0.5 (5)O28iii—Na35—Na36—O34ii−134.32 (9)
C6—N1—C2—C3−0.2 (6)O28iii—Na35—Na36—Na35ii−107.65 (9)
C6—N1—C2—Na37i113.2 (3)O28iii—Na35—Na36—Na36ii−107.65 (9)
C6—C5—C7—C8−1.1 (5)O28iii—Na35—Na36—Na36iv143.10 (9)
C6—C10—C11—C1228.7 (5)O28iii—Na35—Na36—Na37i16.3 (3)
C6—C10—C11—O13−155.2 (3)O29—C27—O30—Na35i121.9 (3)
C7—C5—C6—N1−179.9 (3)O29—C27—O30—Na37ii−32.8 (4)
C7—C5—C6—C101.1 (5)O29—Na35—Na36—O14−108.40 (12)
C7—C8—C9—C102.3 (5)O29—Na35—Na36—C32ii120.92 (11)
C8—C9—C10—C6−2.4 (5)O29—Na35—Na36—O33i7.62 (14)
C8—C9—C10—C11176.4 (3)O29—Na35—Na36—O33ii95.43 (10)
C9—C10—C11—C12−150.0 (3)O29—Na35—Na36—O34ii146.41 (10)
C9—C10—C11—O1326.1 (4)O29—Na35—Na36—O34−138.19 (14)
C10—C11—C12—O1458.0 (4)O29—Na35—Na36—Na35ii173.08 (10)
C10—C11—C12—O15−127.3 (3)O29—Na35—Na36—Na36ii173.08 (10)
C10—C11—C12—Na37−161.5 (3)O29—Na35—Na36—Na36iv63.83 (10)
C10—C11—O13—Na37157.1 (2)O29—Na35—Na36—Na37i−63.0 (2)
C11—C12—O14—Na36148.1 (2)O30—C27—O29—Na3584.3 (4)
C11—C12—O14—Na37i−102.7 (3)O30—C27—O29—Na36−27.7 (4)
C11—C12—O15—Na35ii153.0 (2)O30iii—Na35—Na36—O1460.53 (13)
C11—C12—O15—Na37−50.6 (3)O30iii—Na35—Na36—O29168.92 (13)
C11—C12—Na37—N1iii40.10 (18)O30iii—Na35—Na36—C32ii−70.16 (11)
C11—C12—Na37—C2iii56.71 (18)O30iii—Na35—Na36—O33i176.54 (14)
C11—C12—Na37—O13−11.98 (15)O30iii—Na35—Na36—O33ii−95.65 (11)
C11—C12—Na37—O14iii−56.1 (2)O30iii—Na35—Na36—O34ii−44.66 (11)
C11—C12—Na37—O15134.9 (3)O30iii—Na35—Na36—O3430.74 (13)
C11—C12—Na37—O30ii134.19 (17)O30iii—Na35—Na36—Na35ii−17.99 (10)
C11—C12—Na37—O33−125.17 (18)O30iii—Na35—Na36—Na36iv−127.25 (10)
C11—C12—Na37—Na35ii148.96 (19)O30iii—Na35—Na36—Na36ii−17.99 (10)
C11—C12—Na37—Na35v139.73 (16)O30iii—Na35—Na36—Na37i105.9 (2)
C11—C12—Na37—Na36iii−126.51 (16)C31—C32—O33—Na36ii175.8 (3)
C11—C12—Na37—Na36ii−164.50 (17)C31—C32—O33—Na36iii−85.1 (4)
C11—O13—Na37—N1iii−117.1 (2)C31—C32—O33—Na3761.6 (4)
C11—O13—Na37—C2iii−91.2 (2)C31—C32—O34—Na3571.9 (4)
C11—O13—Na37—C1215.48 (19)C31—C32—O34—Na36−77.5 (4)
C11—O13—Na37—O14iii173.4 (2)C31—C32—O34—Na36ii−175.9 (3)
C11—O13—Na37—O152.5 (2)C32—O33—Na37—N1iii−114.8 (3)
C11—O13—Na37—O30ii−58.2 (3)C32—O33—Na37—C1226.4 (3)
C11—O13—Na37—O3385.0 (2)C32—O33—Na37—O13−17.8 (3)
C11—O13—Na37—Na35ii0.8 (2)C32—O33—Na37—O14iii−124.8 (3)
C11—O13—Na37—Na35v−128.4 (2)C32—O33—Na37—O1548.3 (3)
C11—O13—Na37—Na36ii47.9 (2)C32—O33—Na37—O30ii144.0 (3)
C11—O13—Na37—Na36iii121.2 (2)C32—O33—Na37—Na35ii77.3 (3)
C12—C11—O13—Na37−26.6 (3)C32—O33—Na37—Na35v175.4 (3)
C12—O14—Na36—O29−125.1 (2)C32—O33—Na37—Na36ii108.2 (3)
C12—O14—Na36—C32ii53.2 (3)C32—O33—Na37—Na36iii−155.2 (3)
C12—O14—Na36—O33i151.2 (2)C32—O34—Na35—O15ii144.5 (3)
C12—O14—Na36—O33ii78.3 (3)C32—O34—Na35—N16−112.2 (3)
C12—O14—Na36—O34ii35.8 (2)C32—O34—Na35—C27iii26.1 (3)
C12—O14—Na36—O34−49.5 (2)C32—O34—Na35—O28iii−18.6 (3)
C12—O14—Na36—Na35ii40.6 (2)C32—O34—Na35—O29−125.8 (3)
C12—O14—Na36—Na35−68.7 (3)C32—O34—Na35—O30iii47.6 (3)
C12—O14—Na36—Na36ii−4.2 (2)C32—O34—Na35—Na36ii107.3 (3)
C12—O14—Na36—Na36iv118.4 (2)C32—O34—Na35—Na36−156.1 (3)
C12—O14—Na36—Na37i124.8 (3)C32—O34—Na35—Na37ii175.7 (3)
C12—O15—Na37—N1iii94.6 (2)C32—O34—Na35—Na37v77.4 (3)
C12—O15—Na37—C2iii101.9 (2)C32—O34—Na36—O140.2 (3)
C12—O15—Na37—O1326.0 (2)C32—O34—Na36—O29129.4 (3)
C12—O15—Na37—O30ii179.3 (2)C32—O34—Na36—C32ii−117.5 (3)
C12—O15—Na37—O33−78.6 (2)C32—O34—Na36—O33ii−139.0 (3)
C12—O15—Na37—Na35ii−157.6 (3)C32—O34—Na36—O33i61.5 (4)
C12—O15—Na37—Na35v−176.94 (18)C32—O34—Na36—O34ii−97.5 (3)
C12—O15—Na37—Na36iii−97.9 (2)C32—O34—Na36—Na35157.3 (3)
C12—O15—Na37—Na36ii−114.1 (2)C32—O34—Na36—Na35ii−62.9 (3)
O13—C11—C12—O14−118.2 (3)C32—O34—Na36—Na36iv−151.4 (3)
O13—C11—C12—O1556.5 (4)C32—O34—Na36—Na36ii−97.5 (3)
O13—C11—C12—Na3722.3 (3)C32—O34—Na36—Na37i−5.2 (3)
O14—C12—O15—Na35ii−33.0 (4)O33—C32—O34—Na35−109.0 (3)
O14—C12—O15—Na37123.3 (3)O33—C32—O34—Na36ii3.2 (3)
O14—C12—Na37—N1iii162.1 (3)O33—C32—O34—Na36101.6 (3)
O14—C12—Na37—C2iii178.7 (3)O34—C32—O33—Na36iii95.9 (4)
O14—C12—Na37—O13110.0 (3)O34—C32—O33—Na36ii−3.3 (3)
O14—C12—Na37—O14iii65.9 (4)O34—C32—O33—Na37−117.5 (3)
O14—C12—Na37—O15−103.0 (4)O34—Na35—Na36—O1429.79 (12)
O14—C12—Na37—O30ii−103.8 (3)O34—Na35—Na36—O29138.19 (14)
O14—C12—Na37—O33−3.1 (3)O34—Na35—Na36—C32ii−100.89 (12)
O14—C12—Na37—Na35v−98.2 (3)O34—Na35—Na36—O33i145.81 (17)
O14—C12—Na37—Na35ii−89.0 (3)O34—Na35—Na36—O33ii−126.39 (12)
O14—C12—Na37—Na36iii−4.5 (4)O34—Na35—Na36—O34ii−75.40 (13)
O14—C12—Na37—Na36ii−42.5 (3)O34—Na35—Na36—Na35ii−48.73 (10)
O15—C12—O14—Na36−25.8 (4)O34—Na35—Na36—Na36ii−48.73 (10)
O15—C12—O14—Na37i83.5 (4)O34—Na35—Na36—Na36iv−157.98 (13)
O15—C12—Na37—N1iii−94.8 (2)O34—Na35—Na36—Na37i75.2 (2)
O15—C12—Na37—C2iii−78.2 (2)Na35ii—O15—Na37—N1iii−107.78 (12)
O15—C12—Na37—O13−146.9 (2)Na35ii—O15—Na37—C2iii−100.52 (13)
O15—C12—Na37—O14iii168.9 (2)Na35ii—O15—Na37—C12157.6 (3)
O15—C12—Na37—O30ii−0.8 (2)Na35ii—O15—Na37—O13−176.45 (14)
O15—C12—Na37—O3399.9 (2)Na35ii—O15—Na37—O30ii−23.08 (13)
O15—C12—Na37—Na35v4.8 (3)Na35ii—O15—Na37—O3379.00 (13)
O15—C12—Na37—Na35ii14.02 (18)Na35ii—O15—Na37—Na35v−19.35 (15)
O15—C12—Na37—Na36iii98.5 (2)Na35ii—O15—Na37—Na36iii59.73 (14)
O15—C12—Na37—Na36ii60.6 (2)Na35ii—O15—Na37—Na36ii43.51 (10)
O15ii—Na35—Na36—O14152.22 (10)Na35—N16—C17—C18−110.9 (4)
O15ii—Na35—Na36—O29−99.39 (10)Na35—N16—C21—C2096.9 (3)
O15ii—Na35—Na36—C32ii21.53 (9)Na35—N16—C21—C25−83.1 (3)
O15ii—Na35—Na36—O33ii−3.96 (9)Na35—C17—C18—C19−79.3 (4)
O15ii—Na35—Na36—O33i−91.77 (14)Na35i—C27—O29—Na35147.06 (19)
O15ii—Na35—Na36—O34122.42 (13)Na35i—C27—O29—Na3635.1 (4)
O15ii—Na35—Na36—O34ii47.02 (9)Na35i—C27—O30—Na37ii−154.8 (3)
O15ii—Na35—Na36—Na35ii73.70 (7)Na35—O29—Na36—O14108.43 (10)
O15ii—Na35—Na36—Na36ii73.70 (7)Na35—O29—Na36—C32ii−69.96 (10)
O15ii—Na35—Na36—Na36iv−35.56 (9)Na35—O29—Na36—O33i−174.67 (10)
O15ii—Na35—Na36—Na37i−162.4 (2)Na35—O29—Na36—O33ii−88.83 (9)
N16—C17—C18—C190.7 (6)Na35—O29—Na36—O3426.83 (9)
N16—C17—Na35—O15ii99.8 (2)Na35—O29—Na36—O34ii−46.33 (13)
N16—C17—Na35—C27iii−141.3 (2)Na35—O29—Na36—Na35ii−21.2 (3)
N16—C17—Na35—O28iii−96.2 (2)Na35—O29—Na36—Na36ii−6.72 (9)
N16—C17—Na35—O2910.4 (2)Na35—O29—Na36—Na36iv−129.06 (7)
N16—C17—Na35—O30iii−162.8 (2)Na35—O29—Na36—Na37i164.97 (7)
N16—C17—Na35—Na3641.0 (2)Na35—O34—Na36—O14−157.08 (9)
N16—C17—Na35—Na36ii139.93 (17)Na35—O34—Na36—O29−27.94 (9)
N16—C17—Na35—Na37v167.53 (19)Na35—O34—Na36—C32ii85.13 (10)
N16—C17—Na35—Na37ii68.96 (19)Na35—O34—Na36—O33i−95.8 (3)
N16—C21—C25—C24−179.4 (3)Na35—O34—Na36—O33ii63.71 (12)
N16—C21—C25—C261.9 (4)Na35—O34—Na36—O34ii105.16 (11)
N16—Na35—Na36—O14−131.57 (11)Na35—O34—Na36—Na35ii139.77 (8)
N16—Na35—Na36—O29−23.17 (10)Na35—O34—Na36—Na36iv51.3 (3)
N16—Na35—Na36—C32ii97.75 (10)Na35—O34—Na36—Na36ii105.16 (11)
N16—Na35—Na36—O33i−15.55 (15)Na35—O34—Na36—Na37i−162.53 (7)
N16—Na35—Na36—O33ii72.25 (10)Na36—O29—Na35—O15ii77.22 (9)
N16—Na35—Na36—O34ii123.24 (9)Na36—O29—Na35—N16158.84 (9)
N16—Na35—Na36—O34−161.36 (13)Na36—O29—Na35—C17154.17 (9)
N16—Na35—Na36—Na35ii149.91 (8)Na36—O29—Na35—C27iii−95.16 (17)
N16—Na35—Na36—Na36ii149.91 (8)Na36—O29—Na35—O28iii−127.01 (8)
N16—Na35—Na36—Na36iv40.66 (10)Na36—O29—Na35—O34−26.85 (9)
N16—Na35—Na36—Na37i−86.2 (2)Na36—O29—Na35—Na36ii6.24 (9)
C17—N16—C21—C20−1.3 (5)Na36—O29—Na35—Na37v38.65 (19)
C17—N16—C21—C25178.6 (3)Na36—O29—Na35—Na37ii77.37 (6)
C17—N16—Na35—O15ii−75.6 (2)Na36ii—C32—O33—Na36iii99.1 (3)
C17—N16—Na35—C27iii42.6 (2)Na36ii—C32—O33—Na37−114.2 (2)
C17—N16—Na35—O28iii78.7 (2)Na36ii—C32—O34—Na35−112.2 (3)
C17—N16—Na35—O29−169.2 (2)Na36ii—C32—O34—Na3698.4 (2)
C17—N16—Na35—O30iii18.6 (2)Na36ii—O33—Na37—N1iii137.0 (2)
C17—N16—Na35—O34176.7 (3)Na36iii—O33—Na37—N1iii40.5 (3)
C17—N16—Na35—Na36−151.13 (18)Na36iii—O33—Na37—C12−178.38 (11)
C17—N16—Na35—Na36ii−73.2 (3)Na36ii—O33—Na37—C12−81.81 (10)
C17—N16—Na35—Na37ii−106.1 (2)Na36iii—O33—Na37—O13137.47 (9)
C17—N16—Na35—Na37v−14.1 (2)Na36ii—O33—Na37—O13−125.95 (9)
C17—C18—C19—C201.1 (6)Na36ii—O33—Na37—O14iii126.98 (10)
C17—Na35—Na36—O14−150.33 (13)Na36iii—O33—Na37—O14iii30.41 (10)
C17—Na35—Na36—O29−41.94 (14)Na36ii—O33—Na37—O15−59.89 (10)
C17—Na35—Na36—C32ii78.98 (14)Na36iii—O33—Na37—O15−156.47 (10)
C17—Na35—Na36—O33i−34.32 (18)Na36ii—O33—Na37—O30ii35.80 (11)
C17—Na35—Na36—O33ii53.49 (14)Na36iii—O33—Na37—O30ii−60.78 (11)
C17—Na35—Na36—O34179.87 (16)Na36ii—O33—Na37—Na35v67.25 (9)
C17—Na35—Na36—O34ii104.48 (13)Na36iii—O33—Na37—Na35ii−127.41 (9)
C17—Na35—Na36—Na35ii131.15 (12)Na36iii—O33—Na37—Na35v−29.33 (10)
C17—Na35—Na36—Na36iv21.89 (15)Na36ii—O33—Na37—Na35ii−30.84 (8)
C17—Na35—Na36—Na36ii131.15 (12)Na36ii—O33—Na37—Na36iii96.57 (12)
C17—Na35—Na36—Na37i−104.9 (2)Na36iii—O33—Na37—Na36ii−96.57 (12)
C18—C17—Na35—O15ii−143.4 (3)Na36—O34—Na35—O15ii−59.34 (11)
C18—C17—Na35—N16116.8 (4)Na36ii—O34—Na35—O15ii37.24 (11)
C18—C17—Na35—C27iii−24.5 (3)Na36ii—O34—Na35—N16140.5 (2)
C18—C17—Na35—O28iii20.6 (3)Na36—O34—Na35—N1643.9 (3)
C18—C17—Na35—O29127.2 (3)Na36ii—O34—Na35—C27iii−81.24 (9)
C18—C17—Na35—O30iii−46.0 (3)Na36—O34—Na35—C27iii−177.82 (10)
C18—C17—Na35—Na36ii−103.3 (3)Na36—O34—Na35—O28iii137.48 (9)
C18—C17—Na35—Na36157.8 (2)Na36ii—O34—Na35—O28iii−125.94 (9)
C18—C17—Na35—Na37ii−174.2 (3)Na36ii—O34—Na35—O29126.94 (10)
C18—C17—Na35—Na37v−75.7 (3)Na36—O34—Na35—O2930.36 (10)
C18—C19—C20—C21−2.8 (6)Na36—O34—Na35—O30iii−156.29 (10)
C18—C19—C20—C22178.7 (4)Na36ii—O34—Na35—O30iii−59.70 (10)
C19—C20—C21—N163.0 (5)Na36—O34—Na35—Na36ii−96.58 (11)
C19—C20—C21—C25−177.0 (3)Na36ii—O34—Na35—Na3696.58 (11)
C19—C20—C22—C23176.9 (4)Na36ii—O34—Na35—Na37v−29.93 (7)
C20—C21—C25—C240.5 (5)Na36—O34—Na35—Na37v−126.51 (8)
C20—C21—C25—C26−178.2 (3)Na36—O34—Na35—Na37ii−28.20 (9)
C20—C22—C23—C24−0.6 (5)Na36ii—O34—Na35—Na37ii68.38 (8)
C21—N16—C17—C18−0.6 (5)Na36ii—O34—Na36—O1497.76 (8)
C21—N16—C17—Na35110.4 (3)Na36ii—O34—Na36—O29−133.10 (9)
C21—N16—Na35—O15ii165.5 (2)Na36ii—O34—Na36—C32ii−20.03 (9)
C21—N16—Na35—C17−118.9 (3)Na36ii—O34—Na36—O33i159.0 (2)
C21—N16—Na35—C27iii−76.3 (2)Na36ii—O34—Na36—O33ii−41.45 (10)
C21—N16—Na35—O28iii−40.1 (2)Na36ii—O34—Na36—O34ii0.0
C21—N16—Na35—O2971.9 (2)Na36ii—O34—Na36—Na35ii34.61 (6)
C21—N16—Na35—O30iii−100.3 (2)Na36ii—O34—Na36—Na35−105.16 (11)
C21—N16—Na35—O3457.8 (3)Na36ii—O34—Na36—Na36iv−53.9 (2)
C21—N16—Na35—Na3690.0 (2)Na36ii—O34—Na36—Na37i92.31 (11)
C21—N16—Na35—Na36ii167.92 (17)Na36ii—Na35—Na36—O1478.52 (9)
C21—N16—Na35—Na37v−133.04 (18)Na36ii—Na35—Na36—O29−173.08 (10)
C21—N16—Na35—Na37ii135.0 (2)Na36ii—Na35—Na36—C32ii−52.16 (7)
C21—C20—C22—C23−1.6 (5)Na36ii—Na35—Na36—O33ii−77.66 (7)
C21—C25—C26—C2731.5 (4)Na36ii—Na35—Na36—O33i−165.47 (14)
C21—C25—C26—O28−153.1 (3)Na36ii—Na35—Na36—O34ii−26.67 (5)
C22—C20—C21—N16−178.4 (3)Na36ii—Na35—Na36—O3448.73 (10)
C22—C20—C21—C251.6 (5)Na36ii—Na35—Na36—Na35ii0.0
C22—C23—C24—C252.9 (5)Na36ii—Na35—Na36—Na36iv−109.25 (8)
C23—C24—C25—C21−2.8 (5)Na36ii—Na35—Na36—Na37i123.9 (2)
C23—C24—C25—C26176.0 (3)Na37i—N1—C2—C3−113.3 (4)
C24—C25—C26—C27−147.2 (3)Na37i—N1—C6—C598.4 (3)
C24—C25—C26—O2828.1 (4)Na37i—N1—C6—C10−82.6 (3)
C25—C26—C27—O2956.8 (4)Na37i—C2—C3—C4−79.8 (5)
C25—C26—C27—O30−128.7 (3)Na37—C12—O14—Na3638.1 (4)
C25—C26—C27—Na35i−163.0 (3)Na37—C12—O14—Na37i147.35 (19)
C25—C26—O28—Na35i159.2 (2)Na37—C12—O15—Na35ii−156.4 (3)
C26—C27—O29—Na35−102.1 (3)Na37i—O14—Na36—O29110.11 (10)
C26—C27—O29—Na36145.9 (2)Na37i—O14—Na36—C32ii−71.52 (11)
C26—C27—O30—Na35i−51.8 (3)Na37i—O14—Na36—O33i26.48 (9)
C26—C27—O30—Na37ii153.47 (19)Na37i—O14—Na36—O33ii−46.44 (14)
C27—C26—O28—Na35i−25.2 (3)Na37i—O14—Na36—O34−174.25 (9)
C27—O29—Na35—O15ii−54.6 (2)Na37i—O14—Na36—O34ii−88.98 (9)
C27—O29—Na35—N1627.0 (2)Na37i—O14—Na36—Na35ii−84.20 (7)
C27—O29—Na35—C1722.3 (2)Na37i—O14—Na36—Na35166.51 (7)
C27—O29—Na35—C27iii133.0 (3)Na37i—O14—Na36—Na36iv−6.35 (9)
C27—O29—Na35—O28iii101.1 (2)Na37i—O14—Na36—Na36ii−128.95 (7)
C27—O29—Na35—O34−158.7 (2)Na37v—Na35—Na36—O1488.21 (9)
C27—O29—Na35—Na36ii−125.6 (2)Na37ii—Na35—Na36—O14177.91 (9)
C27—O29—Na35—Na36−131.9 (3)Na37ii—Na35—Na36—O29−73.69 (8)
C27—O29—Na35—Na37v−93.2 (3)Na37v—Na35—Na36—O29−163.40 (9)
C27—O29—Na35—Na37ii−54.5 (2)Na37v—Na35—Na36—C32ii−42.48 (8)
C27—O29—Na36—O14−124.9 (2)Na37ii—Na35—Na36—C32ii47.23 (7)
C27—O29—Na36—C32ii56.7 (3)Na37v—Na35—Na36—O33ii−67.97 (7)
C27—O29—Na36—O33i−48.0 (2)Na37ii—Na35—Na36—O33ii21.73 (6)
C27—O29—Na36—O33ii37.8 (2)Na37ii—Na35—Na36—O33i−66.07 (12)
C27—O29—Na36—O34153.5 (2)Na37v—Na35—Na36—O33i−155.78 (12)
C27—O29—Na36—O34ii80.3 (3)Na37ii—Na35—Na36—O34ii72.72 (6)
C27—O29—Na36—Na35126.7 (3)Na37v—Na35—Na36—O34ii−16.98 (7)
C27—O29—Na36—Na35ii105.5 (3)Na37ii—Na35—Na36—O34148.12 (11)
C27—O29—Na36—Na36iv−2.4 (2)Na37v—Na35—Na36—O3458.42 (11)
C27—O29—Na36—Na36ii120.0 (2)Na37v—Na35—Na36—Na35ii9.69 (5)
C27—O29—Na36—Na37i−68.4 (3)Na37ii—Na35—Na36—Na35ii99.39 (5)
C27iii—Na35—Na36—O1432.51 (13)Na37ii—Na35—Na36—Na36iv−9.86 (6)
C27iii—Na35—Na36—O29140.91 (12)Na37v—Na35—Na36—Na36iv−99.57 (7)
C27iii—Na35—Na36—C32ii−98.17 (11)Na37ii—Na35—Na36—Na36ii99.39 (5)
C27iii—Na35—Na36—O33i148.52 (14)Na37v—Na35—Na36—Na36ii9.69 (5)
C27iii—Na35—Na36—O33ii−123.67 (10)Na37v—Na35—Na36—Na37i133.6 (2)
C27iii—Na35—Na36—O34ii−72.68 (10)Na37ii—Na35—Na36—Na37i−136.7 (2)
C27iii—Na35—Na36—O342.72 (13)
  2 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Asymmetric formal carbonyl-ene reactions of formaldehyde tert-butyl hydrazone with α-keto esters: dual activation by bis-urea catalysts.

Authors:  Ana Crespo-Peña; David Monge; Eloísa Martín-Zamora; Eleuterio Alvarez; Rosario Fernández; José M Lassaletta
Journal:  J Am Chem Soc       Date:  2012-07-26       Impact factor: 15.419
  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.