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A disordered tartrate ion of the title compound, 2C20H25N2O2·C4H4O6·H2O, is located on the crystallographic twofold axis. Hydro­gen bonds are formed between the carboxyl­ate group and the quinuclidine group of the protonated quinine ion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026849/bt6358sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026849/bt6358Isup2.hkl
Contains datablock I

CCDC reference: 231843

Key indicators

  • Single-crystal X-ray study
  • T = 122 K
  • H-atom completeness 90%
  • R factor = 0.057
  • wR factor = 0.154
  • Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. O70 = 2.54 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.01 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.99 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O4 PLAT707_ALERT_1_C D...A Calc 2.675(7), Rep 2.662(9), Dev.. 1.86 Sigma N2 -O2 1.555 2.555 PLAT707_ALERT_1_C D...A Calc 2.611(6), Rep 2.618(7), Dev.. 1.17 Sigma O18 -O70 1.555 1.565 PLAT726_ALERT_1_C H...A Calc 1.79046, Rep 1.78000, Dev.. 0.01 Ang. H2 -O2 1.555 2.555 PLAT726_ALERT_1_C H...A Calc 2.33854, Rep 2.32000, Dev.. 0.02 Ang. H180 -O1 1.555 2.555 PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) . 1.31 Ratio PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.30 Deg. O2 -O6 -C4 2.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 42.60 Deg. O2 -O6 -C1 2.555 1.555 2.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 24.50 Deg. C4 -O6 -C1 1.555 1.555 2.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 34.50 Deg. C2 -O4 -C3 2.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 29.60 Deg. O2 -C1 -O6 1.555 1.555 2.555
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C44 H56 N4 O11 Atom count from the _atom_site data: C44 H50 N4 O11 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C44 H56 N4 O11 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 88.00 88.00 0.00 H 112.00 100.00 12.00 N 8.00 8.00 0.00 O 22.00 22.00 0.00 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 30.00 From the CIF: _reflns_number_total 3165 Count of symmetry unique reflns 3167 Completeness (_total/calc) 99.94% 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
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: DREADD (Blessing 1989); program(s) used to solve structure: SHELXS90 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: PLATON (Spek, 2003).

Quininium (R,R)-tartrate hydrate top
Crystal data top
2C20H25N2O2+·C4H4O62·H2OF(000) = 872
Mr = 816.94Dx = 1.351 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
a = 20.352 (3) ÅCell parameters from 20 reflections
b = 6.6070 (16) Åθ = 17.8–20.9°
c = 15.501 (2) ŵ = 0.10 mm1
β = 105.580 (12)°T = 122 K
V = 2007.8 (6) Å3Rod, colourless
Z = 20.33 × 0.15 × 0.1 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.000
Radiation source: fine-focus sealed tubeθmax = 30.0°, θmin = 2.1°
Graphite monochromatorh = 2827
ω–2θ scansk = 09
3165 measured reflectionsl = 021
3165 independent reflections5 standard reflections every 167 min
2533 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.057Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.154H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0783P)2 + 1.2182P]
where P = (Fo2 + 2Fc2)/3
3165 reflections(Δ/σ)max < 0.001
318 parametersΔρmax = 0.53 e Å3
1 restraintΔρmin = 0.31 e Å3
Special details top

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
xyzUiso*/UeqOcc. (<1)
C90.18180 (13)0.9337 (5)0.33213 (18)0.0194 (6)
C100.14622 (13)0.7789 (5)0.36554 (18)0.0187 (5)
C110.11555 (13)0.6091 (5)0.3151 (2)0.0209 (6)
H110.11680.59490.25460.031*
C120.08387 (14)0.4644 (5)0.3537 (2)0.0241 (6)
O120.05138 (11)0.2980 (4)0.31149 (18)0.0327 (6)
C300.05027 (17)0.2728 (7)0.2204 (3)0.0356 (8)
H30A0.02760.14490.19810.053*
H30B0.09710.27050.21490.053*
H30C0.02530.38530.18520.053*
C130.08274 (16)0.4826 (6)0.4446 (2)0.0308 (8)
H130.06240.37910.47140.046*
C140.11048 (16)0.6469 (6)0.4933 (2)0.0291 (7)
H140.10820.65880.55350.044*
C150.14269 (14)0.8008 (5)0.45617 (19)0.0219 (6)
N10.16878 (13)0.9619 (5)0.50904 (17)0.0268 (6)
C160.19905 (15)1.1021 (6)0.4739 (2)0.0268 (7)
H160.21641.21720.50950.040*
C170.20764 (14)1.0934 (5)0.3865 (2)0.0229 (6)
H170.23131.19850.36560.034*
C180.19330 (14)0.9177 (5)0.23914 (18)0.0187 (5)
H180.15040.86960.19580.028*
O180.21139 (13)1.1092 (4)0.21086 (17)0.0310 (5)
H1800.18661.13480.15930.047*
C190.25032 (13)0.7616 (5)0.24337 (17)0.0175 (5)
H190.23920.63870.27440.026*
C200.32169 (13)0.8335 (5)0.29603 (19)0.0204 (6)
H20A0.32060.98050.30800.031*
H20B0.33580.76200.35420.031*
C210.37298 (14)0.7903 (5)0.2417 (2)0.0222 (6)
H210.41990.82840.27770.033*
C220.35293 (18)0.9177 (6)0.1562 (2)0.0332 (8)
H22A0.35251.06290.17180.050*
H22B0.38660.89810.12130.050*
C230.28226 (18)0.8535 (6)0.1005 (2)0.0295 (7)
H23A0.25160.97250.08810.044*
H23B0.28540.79710.04260.044*
N20.25376 (13)0.6965 (5)0.15074 (16)0.0221 (5)
H20.21150.66360.11810.033*
C240.29815 (16)0.5108 (5)0.1616 (2)0.0246 (6)
H24A0.29870.45810.10200.037*
H24B0.27960.40400.19320.037*
C250.37159 (15)0.5663 (5)0.2159 (2)0.0211 (6)
H250.40240.54810.17590.032*
C260.39698 (16)0.4332 (6)0.2957 (2)0.0270 (7)
H260.36940.41890.33600.040*
C270.4555 (2)0.3341 (8)0.3139 (3)0.0529 (13)
H27A0.48430.34540.27490.079*
H27B0.46890.25170.36580.079*
C40.0914 (4)0.6847 (13)0.0115 (4)0.0207 (13)0.50
O50.1234 (2)0.7866 (10)0.0298 (3)0.0365 (12)0.50
O60.1169 (2)0.5887 (8)0.0840 (3)0.0275 (10)0.50
C30.0142 (3)0.6753 (13)0.0274 (4)0.0212 (12)0.50
O40.0045 (2)0.7580 (9)0.1140 (3)0.0299 (11)0.50
C20.0219 (4)0.794 (2)0.0308 (5)0.038 (2)0.50
O30.0046 (3)0.9953 (13)0.0461 (5)0.066 (2)0.50
C10.0991 (4)0.806 (2)0.0136 (5)0.037 (2)0.50
O20.1308 (3)0.6413 (12)0.0364 (5)0.0445 (17)0.50
O10.1235 (3)0.9845 (13)0.0262 (5)0.057 (2)0.50
O700.1341 (3)0.2168 (9)0.0543 (3)0.0344 (12)0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C90.0141 (11)0.0231 (15)0.0213 (12)0.0039 (11)0.0054 (9)0.0067 (12)
C100.0129 (10)0.0222 (14)0.0214 (12)0.0026 (11)0.0052 (9)0.0039 (12)
C110.0138 (11)0.0227 (15)0.0272 (14)0.0001 (11)0.0074 (10)0.0029 (13)
C120.0144 (11)0.0217 (16)0.0373 (16)0.0019 (12)0.0086 (11)0.0075 (13)
O120.0223 (10)0.0266 (13)0.0494 (14)0.0038 (11)0.0097 (10)0.0034 (12)
C300.0247 (14)0.0289 (18)0.052 (2)0.0070 (15)0.0076 (14)0.0070 (17)
C130.0256 (14)0.0322 (19)0.0397 (18)0.0076 (14)0.0176 (13)0.0197 (16)
C140.0255 (14)0.036 (2)0.0289 (15)0.0098 (15)0.0125 (12)0.0103 (15)
C150.0185 (12)0.0267 (17)0.0205 (12)0.0081 (13)0.0053 (10)0.0054 (12)
N10.0232 (12)0.0362 (17)0.0213 (11)0.0087 (12)0.0066 (9)0.0012 (12)
C160.0221 (13)0.0322 (18)0.0243 (14)0.0066 (14)0.0029 (11)0.0080 (14)
C170.0175 (12)0.0245 (16)0.0270 (14)0.0028 (12)0.0067 (11)0.0005 (13)
C180.0166 (11)0.0206 (14)0.0195 (12)0.0002 (11)0.0058 (9)0.0034 (12)
O180.0369 (12)0.0225 (12)0.0398 (13)0.0056 (11)0.0209 (11)0.0116 (11)
C190.0162 (11)0.0202 (14)0.0158 (11)0.0028 (11)0.0038 (9)0.0011 (11)
C200.0152 (11)0.0250 (15)0.0193 (12)0.0008 (11)0.0017 (9)0.0027 (12)
C210.0156 (11)0.0251 (16)0.0263 (14)0.0001 (12)0.0066 (10)0.0007 (13)
C220.0386 (17)0.0271 (18)0.0399 (18)0.0003 (16)0.0213 (14)0.0076 (16)
C230.0398 (17)0.0303 (18)0.0211 (14)0.0113 (15)0.0131 (13)0.0060 (14)
N20.0195 (11)0.0267 (14)0.0169 (11)0.0047 (11)0.0007 (9)0.0040 (10)
C240.0264 (14)0.0213 (15)0.0244 (14)0.0034 (13)0.0036 (11)0.0036 (12)
C250.0192 (12)0.0230 (15)0.0243 (13)0.0047 (12)0.0111 (11)0.0032 (12)
C260.0234 (13)0.0293 (17)0.0277 (14)0.0033 (14)0.0058 (11)0.0005 (14)
C270.0367 (19)0.062 (3)0.062 (3)0.023 (2)0.0178 (19)0.031 (3)
C40.021 (3)0.019 (3)0.020 (3)0.004 (3)0.002 (2)0.007 (3)
O50.022 (2)0.053 (4)0.034 (2)0.009 (3)0.007 (2)0.012 (3)
O60.026 (2)0.034 (3)0.017 (2)0.007 (2)0.0032 (18)0.004 (2)
C30.021 (3)0.024 (3)0.015 (3)0.004 (3)0.002 (2)0.002 (3)
O40.026 (2)0.043 (3)0.019 (2)0.000 (2)0.0036 (16)0.010 (2)
C20.020 (3)0.069 (7)0.025 (3)0.006 (4)0.004 (3)0.011 (4)
O30.025 (2)0.092 (6)0.078 (4)0.013 (3)0.007 (3)0.070 (4)
C10.020 (3)0.071 (8)0.019 (3)0.008 (4)0.004 (3)0.003 (4)
O20.022 (3)0.064 (5)0.038 (3)0.014 (3)0.008 (2)0.021 (3)
O10.023 (3)0.081 (6)0.066 (4)0.001 (3)0.007 (3)0.042 (4)
O700.041 (3)0.037 (3)0.024 (2)0.002 (2)0.006 (2)0.015 (2)
Geometric parameters (Å, º) top
C9—C171.365 (5)C22—H22A0.9900
C9—C101.428 (4)C22—H22B0.9900
C9—C181.525 (4)C23—N21.504 (5)
C10—C111.413 (4)C23—H23A0.9900
C10—C151.433 (4)C23—H23B0.9900
C11—C121.377 (4)N2—C241.506 (4)
C11—H110.9500N2—H20.9000
C12—O121.357 (4)C24—C251.550 (4)
C12—C131.420 (5)C24—H24A0.9900
O12—C301.416 (5)C24—H24B0.9900
C30—H30A0.9800C25—C261.493 (5)
C30—H30B0.9800C25—H251.0000
C30—H30C0.9800C26—C271.322 (5)
C13—C141.356 (6)C26—H260.9500
C13—H130.9500C27—H27A0.9500
C14—C151.413 (5)C27—H27B0.9500
C14—H140.9500C4—O51.229 (9)
C15—N11.361 (5)C4—O61.274 (9)
N1—C161.309 (5)C4—C31.526 (10)
C16—C171.414 (4)O6—O2i0.926 (8)
C16—H160.9500O6—C1i1.783 (13)
C17—H170.9500C3—O41.404 (8)
C18—O181.420 (4)C3—C21.524 (10)
C18—C191.541 (4)O4—C2i1.279 (9)
C18—H181.0000C2—O4i1.279 (9)
O18—H1800.8400C2—O31.430 (15)
C19—N21.518 (4)C2—C11.539 (11)
C19—C201.538 (4)C2—O3i1.881 (13)
C19—H191.0000O3—O3i1.390 (14)
C20—C211.533 (4)O3—C2i1.881 (13)
C20—H20A0.9900C1—O21.268 (13)
C20—H20B0.9900C1—O11.272 (16)
C21—C221.530 (5)C1—O6i1.783 (13)
C21—C251.532 (5)O2—O6i0.926 (8)
C21—H211.0000O1—O70ii1.594 (11)
C22—C231.526 (5)O70—O1iii1.594 (11)
C17—C9—C10118.6 (3)C21—C22—H22B109.8
C17—C9—C18120.4 (3)H22A—C22—H22B108.3
C10—C9—C18121.0 (3)N2—C23—C22109.6 (3)
C11—C10—C9124.0 (3)N2—C23—H23A109.8
C11—C10—C15119.4 (3)C22—C23—H23A109.8
C9—C10—C15116.6 (3)N2—C23—H23B109.8
C12—C11—C10120.0 (3)C22—C23—H23B109.8
C12—C11—H11120.0H23A—C23—H23B108.2
C10—C11—H11120.0C23—N2—C24108.4 (2)
O12—C12—C11125.3 (3)C23—N2—C19114.6 (3)
O12—C12—C13114.3 (3)C24—N2—C19107.7 (2)
C11—C12—C13120.4 (3)C23—N2—H2108.6
C12—O12—C30116.9 (3)C24—N2—H2108.6
O12—C30—H30A109.5C19—N2—H2108.6
O12—C30—H30B109.5N2—C24—C25109.2 (3)
H30A—C30—H30B109.5N2—C24—H24A109.8
O12—C30—H30C109.5C25—C24—H24A109.8
H30A—C30—H30C109.5N2—C24—H24B109.8
H30B—C30—H30C109.5C25—C24—H24B109.8
C14—C13—C12120.3 (3)H24A—C24—H24B108.3
C14—C13—H13119.8C26—C25—C21112.0 (3)
C12—C13—H13119.8C26—C25—C24112.3 (3)
C13—C14—C15121.3 (3)C21—C25—C24108.6 (2)
C13—C14—H14119.4C26—C25—H25107.9
C15—C14—H14119.4C21—C25—H25107.9
N1—C15—C14117.8 (3)C24—C25—H25107.9
N1—C15—C10123.7 (3)C27—C26—C25124.0 (3)
C14—C15—C10118.5 (3)C27—C26—H26118.0
C16—N1—C15117.0 (3)C25—C26—H26118.0
N1—C16—C17124.3 (3)C26—C27—H27A120.0
N1—C16—H16117.9C26—C27—H27B120.0
C17—C16—H16117.9H27A—C27—H27B120.0
C9—C17—C16119.8 (3)O5—C4—O6125.8 (7)
C9—C17—H17120.1O5—C4—C3116.7 (7)
C16—C17—H17120.1O6—C4—C3117.4 (6)
O18—C18—C9110.4 (3)O2i—O6—C441.3 (5)
O18—C18—C19110.8 (2)O2i—O6—C1i42.6 (5)
C9—C18—C19108.1 (2)C4—O6—C1i24.5 (4)
O18—C18—H18109.2O4—C3—C2108.4 (6)
C9—C18—H18109.2O4—C3—C4110.3 (6)
C19—C18—H18109.2C2—C3—C4110.7 (5)
C18—O18—H180109.5C2i—O4—C334.5 (5)
N2—C19—C20108.2 (2)O4i—C2—O388.2 (6)
N2—C19—C18112.0 (2)O4i—C2—C3111.3 (7)
C20—C19—C18114.1 (3)O3—C2—C3110.9 (6)
N2—C19—H19107.4O4i—C2—C1124.2 (6)
C20—C19—H19107.4O3—C2—C1108.5 (10)
C18—C19—H19107.4C3—C2—C1111.0 (6)
C21—C20—C19109.7 (2)O4i—C2—O3i132.1 (7)
C21—C20—H20A109.7O3—C2—O3i47.2 (7)
C19—C20—H20A109.7C3—C2—O3i77.7 (5)
C21—C20—H20B109.7C1—C2—O3i91.3 (7)
C19—C20—H20B109.7O3i—O3—C283.7 (5)
H20A—C20—H20B108.2O3i—O3—C2i49.1 (4)
C22—C21—C25108.9 (3)C2—O3—C2i50.5 (6)
C22—C21—C20108.1 (3)O2—C1—O1127.2 (7)
C25—C21—C20110.9 (3)O2—C1—C2117.4 (11)
C22—C21—H21109.7O1—C1—C2115.4 (9)
C25—C21—H21109.7O2—C1—O6i29.6 (4)
C20—C21—H21109.7O1—C1—O6i130.2 (6)
C23—C22—C21109.2 (3)C2—C1—O6i104.2 (8)
C23—C22—H22A109.8O6i—O2—C1107.7 (8)
C21—C22—H22A109.8C1—O1—O70ii162.0 (7)
C23—C22—H22B109.8
C17—C9—C10—C11178.2 (3)C20—C21—C25—C2666.6 (3)
C18—C9—C10—C114.2 (4)C22—C21—C25—C2460.8 (3)
C17—C9—C10—C152.3 (4)C20—C21—C25—C2457.9 (3)
C18—C9—C10—C15175.4 (2)N2—C24—C25—C26125.8 (3)
C9—C10—C11—C12178.2 (3)N2—C24—C25—C211.4 (3)
C15—C10—C11—C121.3 (4)C21—C25—C26—C27109.9 (5)
C10—C11—C12—O12178.3 (3)C24—C25—C26—C27127.7 (4)
C10—C11—C12—C131.1 (4)O5—C4—O6—O2i21.2 (9)
C11—C12—O12—C300.0 (4)C3—C4—O6—O2i159.6 (11)
C13—C12—O12—C30179.4 (3)O5—C4—O6—C1i57.7 (10)
O12—C12—C13—C14176.8 (3)C3—C4—O6—C1i121.4 (14)
C11—C12—C13—C142.7 (4)O5—C4—C3—O410.9 (10)
C12—C13—C14—C151.7 (5)O6—C4—C3—O4169.8 (7)
C13—C14—C15—N1179.4 (3)O5—C4—C3—C2109.1 (8)
C13—C14—C15—C100.7 (4)O6—C4—C3—C270.1 (9)
C11—C10—C15—N1177.9 (3)C2—C3—O4—C2i56.9 (10)
C9—C10—C15—N12.5 (4)C4—C3—O4—C2i64.5 (8)
C11—C10—C15—C142.2 (4)O4—C3—C2—O4i165.1 (8)
C9—C10—C15—C14177.4 (3)C4—C3—C2—O4i43.9 (9)
C14—C15—N1—C16179.3 (3)O4—C3—C2—O368.6 (7)
C10—C15—N1—C160.6 (4)C4—C3—C2—O352.6 (8)
C15—N1—C16—C171.7 (4)O4—C3—C2—C152.2 (9)
C10—C9—C17—C160.3 (4)C4—C3—C2—C1173.3 (10)
C18—C9—C17—C16177.4 (3)O4—C3—C2—O3i34.4 (5)
N1—C16—C17—C91.9 (5)C4—C3—C2—O3i86.7 (6)
C17—C9—C18—O1819.2 (4)O4i—C2—O3—O3i160.5 (6)
C10—C9—C18—O18163.3 (2)C3—C2—O3—O3i48.4 (6)
C17—C9—C18—C19102.2 (3)C1—C2—O3—O3i73.8 (7)
C10—C9—C18—C1975.4 (3)O4i—C2—O3—C2i120.2 (8)
O18—C18—C19—N272.9 (3)C3—C2—O3—C2i8.1 (4)
C9—C18—C19—N2166.0 (2)C1—C2—O3—C2i114.2 (8)
O18—C18—C19—C2050.5 (3)O3i—C2—O3—C2i40.3 (6)
C9—C18—C19—C2070.6 (3)O4i—C2—C1—O282.7 (13)
N2—C19—C20—C217.0 (4)O3—C2—C1—O2176.4 (7)
C18—C19—C20—C21132.4 (3)C3—C2—C1—O254.3 (10)
C19—C20—C21—C2264.3 (4)O3i—C2—C1—O2131.6 (7)
C19—C20—C21—C2554.9 (3)O4i—C2—C1—O199.8 (13)
C25—C21—C22—C2358.1 (3)O3—C2—C1—O11.0 (9)
C20—C21—C22—C2362.3 (4)C3—C2—C1—O1123.2 (8)
C21—C22—C23—N23.8 (4)O3i—C2—C1—O145.9 (8)
C22—C23—N2—C2464.3 (3)O4i—C2—C1—O6i111.2 (11)
C22—C23—N2—C1956.1 (3)O3—C2—C1—O6i147.9 (6)
C20—C19—N2—C2353.9 (3)C3—C2—C1—O6i25.8 (9)
C18—C19—N2—C2372.8 (3)O3i—C2—C1—O6i103.1 (6)
C20—C19—N2—C2466.9 (3)O1—C1—O2—O6i107.8 (10)
C18—C19—N2—C24166.4 (2)C2—C1—O2—O6i69.4 (9)
C23—N2—C24—C2560.9 (3)O2—C1—O1—O70ii129.3 (18)
C19—N2—C24—C2563.7 (3)C2—C1—O1—O70ii48 (2)
C22—C21—C25—C26174.6 (2)O6i—C1—O1—O70ii91 (2)
Symmetry codes: (i) x, y, z; (ii) x, y+1, z; (iii) x, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O60.901.922.790 (7)163
N2—H2···O2i0.901.782.662 (9)167
O18—H180···O70iv0.841.782.618 (7)174
O18—H180···O1i0.842.323.053 (8)143
Symmetry codes: (i) x, y, z; (iv) x, y+1, z.
 

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