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The title compound, C23H27N2O4+·C7H5O2·3H2O contains two brucinium–benzoate ion pairs and six water mol­ecules in the asymmetric unit. In the crystal structure of (I), corrugated layers of brucinium cations, stabilized by weak C—H...O and C—H...π inter­actions, are separated by anionic/water sheets. The cationic and the anionic/water layers are linked by O—H...O, C—H...O and N—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604829X/hb2188sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604829X/hb2188Isup2.hkl
Contains datablock I

CCDC reference: 629835

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.083
  • wR factor = 0.134
  • Data-to-parameter ratio = 8.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H21W .. H31W .. 2.05 Ang.
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.109 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O
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 26.00 From the CIF: _reflns_number_total 5934 Count of symmetry unique reflns 5958 Completeness (_total/calc) 99.60% 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 PLAT791_ALERT_1_G Confirm the Absolute Configuration of N2 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of N2A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C7A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C18 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C18A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C19 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C19A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C21 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C21A = . S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 15 ALERT level G = General alerts; check 14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2001); cell refinement: CrysAlis RED (Oxford Diffraction, 2001); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker 1999); software used to prepare material for publication: SHELXL97.

brucinium benzoate trihydrate top
Crystal data top
C23H27N2O4+·C7H5O2·3H2OF(000) = 2432
Mr = 570.62Dx = 1.385 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 6452 reflections
a = 12.479 (2) Åθ = 3.3–26.1°
b = 14.978 (2) ŵ = 0.10 mm1
c = 29.272 (3) ÅT = 100 K
V = 5471.2 (13) Å3Plate, colourless
Z = 80.30 × 0.25 × 0.10 mm
Data collection top
Kuma KM4CCD
diffractometer
4492 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.109
Graphite monochromatorθmax = 26.0°, θmin = 3.3°
ω scanh = 1511
34091 measured reflectionsk = 1818
5934 independent reflectionsl = 3636
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)] = 0.083Hydrogen site location: geom and difmap
wR(F2) = 0.134H-atom parameters constrained
S = 1.19 w = 1/[σ2(Fo2) + (0.0431P)2]
where P = (Fo2 + 2Fc2)/3
5934 reflections(Δ/σ)max < 0.001
739 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.27 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*/Ueq
O10.3695 (3)0.1096 (3)0.59004 (13)0.0244 (10)
O20.9168 (3)0.1611 (3)0.40645 (13)0.0196 (10)
O31.0392 (3)0.1278 (3)0.47582 (13)0.0204 (10)
O40.5308 (3)0.1226 (3)0.44501 (14)0.0259 (11)
N10.6061 (3)0.1673 (3)0.51243 (15)0.0150 (11)
N20.7165 (4)0.1844 (3)0.66210 (16)0.0212 (12)
H20.77480.19470.68120.025*
C10.7568 (5)0.1684 (4)0.45360 (19)0.0187 (14)
H10.71080.17580.42800.022*
C20.8660 (5)0.1595 (4)0.44818 (19)0.0170 (14)
C30.9338 (4)0.1458 (4)0.4862 (2)0.0190 (14)
C40.8935 (4)0.1494 (4)0.52996 (19)0.0157 (13)
H40.93940.14310.55560.019*
C50.7829 (5)0.1626 (4)0.53570 (19)0.0183 (14)
C60.7166 (5)0.1662 (4)0.4981 (2)0.0203 (14)
C70.7189 (5)0.1795 (4)0.57894 (19)0.0166 (14)
C80.6017 (5)0.1597 (4)0.56324 (18)0.0166 (14)
H80.55190.20570.57590.020*
C90.5245 (5)0.1311 (4)0.4871 (2)0.0201 (14)
C100.4250 (5)0.1055 (4)0.5128 (2)0.0220 (15)
H10A0.38320.06370.49360.026*
H10B0.38100.15980.51710.026*
C110.4421 (5)0.0614 (4)0.56025 (19)0.0180 (14)
H110.41940.00260.55870.022*
C120.3610 (5)0.0723 (5)0.6351 (2)0.0291 (17)
H12A0.37130.00690.63360.035*
H12B0.28840.08400.64750.035*
C130.4433 (5)0.1123 (4)0.6663 (2)0.0221 (15)
H130.42040.14890.69100.027*
C140.5475 (5)0.0978 (4)0.6604 (2)0.0214 (15)
C150.6300 (5)0.1403 (4)0.69049 (19)0.0221 (15)
H15A0.66250.09430.71040.027*
H15B0.59530.18550.71030.027*
C160.6811 (5)0.2741 (4)0.6432 (2)0.0240 (15)
H16A0.70920.32380.66200.029*
H16B0.60200.27830.64200.029*
C170.7292 (5)0.2759 (4)0.59526 (19)0.0203 (14)
H17A0.80520.29480.59610.024*
H17B0.68870.31700.57510.024*
C180.5599 (5)0.0659 (4)0.5746 (2)0.0198 (15)
H180.59870.02460.55340.024*
C190.5901 (5)0.0356 (4)0.6226 (2)0.0188 (14)
H190.56090.02580.62770.023*
C200.7121 (5)0.0322 (4)0.6260 (2)0.0202 (15)
H20A0.74150.00560.60130.024*
H20B0.73360.00610.65570.024*
C210.7566 (5)0.1276 (4)0.62178 (18)0.0198 (14)
H210.83670.12550.62230.024*
C220.8503 (5)0.1797 (4)0.3676 (2)0.0260 (16)
H22A0.89410.17910.33980.039*
H22B0.81720.23870.37120.039*
H22C0.79420.13420.36530.039*
C231.1081 (5)0.1049 (4)0.5137 (2)0.0286 (16)
H23A1.18080.09350.50240.043*
H23B1.08060.05130.52880.043*
H23C1.10970.15450.53550.043*
O50.8627 (3)0.1867 (3)0.72977 (14)0.0239 (10)
O60.8372 (3)0.3336 (3)0.72609 (14)0.0264 (10)
C240.8783 (5)0.2646 (4)0.7445 (2)0.0220 (15)
C250.9486 (5)0.2770 (4)0.78585 (19)0.0191 (14)
C260.9903 (4)0.2031 (4)0.8086 (2)0.0201 (15)
H260.97650.14480.79730.024*
C271.0525 (5)0.2138 (5)0.8480 (2)0.0250 (16)
H271.07920.16300.86370.030*
C281.0750 (5)0.2990 (4)0.8641 (2)0.0215 (15)
H281.11680.30670.89090.026*
C291.0366 (5)0.3720 (4)0.8410 (2)0.0247 (15)
H291.05300.43020.85180.030*
C300.9735 (5)0.3621 (4)0.8018 (2)0.0241 (15)
H300.94770.41330.78620.029*
O1A0.2475 (3)0.8770 (3)0.40617 (14)0.0256 (10)
O2A0.3107 (3)0.8565 (3)0.58529 (13)0.0206 (10)
O3A0.4323 (3)0.8559 (3)0.51327 (13)0.0207 (10)
O4A0.0770 (3)0.9160 (3)0.54782 (13)0.0232 (10)
N1A0.0070 (4)0.8525 (3)0.48394 (15)0.0174 (11)
N2A0.0938 (4)0.8045 (3)0.33372 (16)0.0203 (12)
H2A0.15240.79090.31540.024*
C1A0.1466 (4)0.8567 (4)0.54006 (19)0.0170 (13)
H1A0.10160.86100.56610.020*
C2A0.2587 (4)0.8553 (4)0.54444 (19)0.0170 (13)
C3A0.3241 (5)0.8522 (4)0.5054 (2)0.0217 (15)
C4A0.2779 (4)0.8431 (4)0.4622 (2)0.0176 (14)
H4A0.32200.83740.43590.021*
C5A0.1667 (5)0.8425 (4)0.45797 (19)0.0202 (14)
C6A0.1041 (4)0.8514 (4)0.49646 (19)0.0166 (13)
C7A0.1003 (4)0.8209 (4)0.41653 (19)0.0161 (14)
C8A0.0162 (4)0.8453 (4)0.43307 (18)0.0165 (14)
H8A0.06660.79580.42500.020*
C9A0.0864 (5)0.8926 (4)0.5078 (2)0.0179 (14)
C10A0.1909 (5)0.9045 (4)0.4816 (2)0.0234 (15)
H10C0.23550.94830.49830.028*
H10D0.22970.84680.48210.028*
C11A0.1821 (5)0.9354 (4)0.4315 (2)0.0194 (14)
H11A0.21080.99760.42880.023*
C12A0.2635 (5)0.9035 (4)0.3596 (2)0.0265 (16)
H12C0.26210.96940.35760.032*
H12D0.33500.88300.34930.032*
C13A0.1792 (5)0.8656 (4)0.3286 (2)0.0267 (16)
H13A0.20010.82500.30530.032*
C14A0.0761 (5)0.8870 (4)0.3326 (2)0.0242 (15)
C15A0.0082 (5)0.8441 (4)0.3034 (2)0.0258 (15)
H15C0.04040.88910.28270.031*
H15D0.02440.79660.28440.031*
C16A0.0580 (5)0.7197 (4)0.35626 (19)0.0195 (14)
H16C0.08330.66710.33890.023*
H16D0.02120.71750.35830.023*
C17A0.1073 (4)0.7217 (4)0.40319 (19)0.0185 (14)
H17C0.18260.70100.40240.022*
H17D0.06640.68390.42480.022*
C18A0.0627 (4)0.9345 (4)0.41673 (19)0.0168 (14)
H18A0.02670.98150.43550.020*
C19A0.0348 (5)0.9560 (4)0.3668 (2)0.0197 (15)
H19A0.06461.01590.35880.024*
C20A0.0879 (5)0.9599 (4)0.3645 (2)0.0214 (15)
H20C0.11070.98350.33450.026*
H20D0.11551.00030.38860.026*
C21A0.1326 (5)0.8680 (4)0.37129 (19)0.0169 (14)
H21A0.21250.87150.36990.020*
C22A0.2443 (5)0.8534 (4)0.62532 (19)0.0253 (15)
H22D0.28960.85530.65270.038*
H22E0.20250.79810.62530.038*
H22F0.19570.90480.62540.038*
C23A0.5000 (4)0.8565 (4)0.4739 (2)0.0249 (15)
H23D0.57510.85970.48350.037*
H23E0.48290.90850.45490.037*
H23F0.48850.80170.45620.037*
O5A0.2400 (3)0.7536 (3)0.27631 (14)0.0261 (11)
O6A0.2666 (3)0.8999 (3)0.26967 (14)0.0258 (10)
C24A0.2817 (5)0.8191 (5)0.2561 (2)0.0217 (15)
C25A0.3476 (4)0.8025 (4)0.2146 (2)0.0193 (14)
C26A0.3854 (5)0.8731 (4)0.1882 (2)0.0263 (16)
H26A0.37260.93270.19780.032*
C27A0.4419 (5)0.8573 (4)0.1478 (2)0.0233 (15)
H27A0.46740.90590.13000.028*
C28A0.4606 (5)0.7706 (4)0.1338 (2)0.0271 (16)
H28A0.49720.75920.10600.033*
C29A0.4251 (5)0.6996 (4)0.1611 (2)0.0232 (15)
H29A0.44060.63990.15230.028*
C30A0.3681 (5)0.7152 (4)0.2005 (2)0.0227 (15)
H30A0.34260.66650.21820.027*
O1W1.1387 (3)0.5148 (3)0.73744 (16)0.0384 (13)
H11W1.14630.56830.74950.058*
H12W1.07520.50370.72570.058*
O2W0.3173 (3)0.4230 (3)0.76760 (16)0.0348 (12)
H21W0.29960.36640.77050.052*
H22W0.26080.45280.75810.052*
O3W0.5108 (4)0.3468 (3)0.73231 (15)0.0433 (13)
H31W0.45070.36960.74290.065*
H32W0.56610.37620.74340.065*
O4W0.6861 (3)0.4417 (3)0.76895 (15)0.0370 (12)
H41W0.73600.40380.76030.056*
H42W0.71100.49150.75700.056*
O5W0.8763 (4)0.4878 (3)0.60387 (15)0.0381 (13)
H51W0.89750.43600.59300.057*
H52W0.89180.48850.63320.057*
O6W0.9305 (3)0.4881 (3)0.69924 (14)0.0273 (11)
H61W0.88160.52840.70590.041*
H62W0.90100.43740.70780.041*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.024 (2)0.027 (3)0.022 (2)0.001 (2)0.005 (2)0.003 (2)
O20.017 (2)0.023 (2)0.019 (2)0.0002 (19)0.0010 (19)0.0032 (19)
O30.015 (2)0.030 (3)0.016 (2)0.0007 (19)0.0012 (17)0.0011 (19)
O40.025 (2)0.033 (3)0.019 (2)0.006 (2)0.0029 (19)0.005 (2)
N10.007 (2)0.025 (3)0.013 (3)0.000 (2)0.001 (2)0.001 (2)
N20.023 (3)0.024 (3)0.017 (3)0.009 (2)0.004 (2)0.003 (2)
C10.025 (4)0.019 (3)0.012 (3)0.002 (3)0.003 (3)0.001 (3)
C20.018 (3)0.016 (3)0.017 (3)0.004 (3)0.004 (3)0.001 (3)
C30.010 (3)0.019 (3)0.028 (4)0.002 (3)0.001 (3)0.001 (3)
C40.019 (3)0.013 (3)0.015 (3)0.005 (3)0.002 (3)0.001 (3)
C50.023 (3)0.014 (3)0.018 (3)0.001 (3)0.005 (3)0.001 (3)
C60.021 (3)0.017 (3)0.023 (4)0.002 (3)0.001 (3)0.003 (3)
C70.016 (3)0.012 (3)0.021 (3)0.002 (3)0.003 (3)0.002 (3)
C80.017 (3)0.017 (3)0.016 (3)0.005 (3)0.001 (3)0.004 (3)
C90.020 (3)0.018 (3)0.022 (4)0.005 (3)0.001 (3)0.002 (3)
C100.022 (3)0.018 (3)0.026 (4)0.003 (3)0.001 (3)0.003 (3)
C110.014 (3)0.018 (3)0.023 (4)0.003 (3)0.000 (3)0.002 (3)
C120.029 (4)0.028 (4)0.030 (4)0.006 (3)0.009 (3)0.001 (3)
C130.023 (4)0.020 (4)0.024 (4)0.005 (3)0.004 (3)0.004 (3)
C140.030 (4)0.015 (3)0.020 (3)0.000 (3)0.002 (3)0.004 (3)
C150.026 (3)0.028 (4)0.012 (3)0.000 (3)0.004 (3)0.001 (3)
C160.026 (4)0.026 (4)0.020 (4)0.004 (3)0.001 (3)0.003 (3)
C170.022 (3)0.024 (4)0.015 (3)0.002 (3)0.004 (3)0.002 (3)
C180.021 (3)0.012 (3)0.026 (4)0.003 (3)0.005 (3)0.003 (3)
C190.020 (3)0.019 (3)0.017 (3)0.000 (3)0.004 (3)0.005 (3)
C200.022 (3)0.028 (4)0.011 (3)0.006 (3)0.001 (3)0.003 (3)
C210.027 (4)0.017 (3)0.015 (3)0.008 (3)0.003 (3)0.002 (3)
C220.029 (4)0.033 (4)0.016 (3)0.000 (3)0.002 (3)0.002 (3)
C230.013 (3)0.035 (4)0.038 (4)0.002 (3)0.003 (3)0.005 (3)
O50.025 (2)0.022 (3)0.025 (2)0.001 (2)0.003 (2)0.002 (2)
O60.027 (2)0.022 (3)0.031 (3)0.002 (2)0.003 (2)0.001 (2)
C240.019 (4)0.025 (4)0.022 (4)0.004 (3)0.008 (3)0.001 (3)
C250.023 (3)0.022 (4)0.013 (3)0.000 (3)0.006 (3)0.000 (3)
C260.016 (3)0.027 (4)0.017 (3)0.006 (3)0.001 (3)0.005 (3)
C270.022 (4)0.038 (4)0.014 (3)0.005 (3)0.000 (3)0.001 (3)
C280.016 (3)0.027 (4)0.022 (4)0.002 (3)0.004 (3)0.008 (3)
C290.025 (4)0.021 (4)0.028 (4)0.005 (3)0.000 (3)0.006 (3)
C300.026 (4)0.025 (4)0.022 (4)0.000 (3)0.002 (3)0.002 (3)
O1A0.023 (2)0.031 (3)0.023 (2)0.002 (2)0.008 (2)0.002 (2)
O2A0.018 (2)0.030 (3)0.014 (2)0.002 (2)0.0009 (18)0.005 (2)
O3A0.013 (2)0.026 (2)0.023 (2)0.000 (2)0.0014 (18)0.001 (2)
O4A0.021 (2)0.033 (3)0.015 (2)0.002 (2)0.0047 (19)0.001 (2)
N1A0.012 (3)0.020 (3)0.020 (3)0.001 (2)0.000 (2)0.000 (2)
N2A0.019 (3)0.027 (3)0.015 (3)0.002 (2)0.003 (2)0.003 (2)
C1A0.017 (3)0.022 (4)0.012 (3)0.003 (3)0.004 (3)0.002 (3)
C2A0.021 (3)0.017 (3)0.013 (3)0.002 (3)0.003 (3)0.005 (3)
C3A0.014 (3)0.020 (4)0.031 (4)0.008 (3)0.003 (3)0.006 (3)
C4A0.007 (3)0.019 (3)0.026 (4)0.002 (3)0.002 (3)0.003 (3)
C5A0.028 (4)0.018 (4)0.015 (3)0.006 (3)0.003 (3)0.001 (3)
C6A0.014 (3)0.016 (3)0.020 (3)0.002 (3)0.003 (3)0.005 (3)
C7A0.013 (3)0.020 (3)0.016 (3)0.002 (3)0.005 (3)0.000 (3)
C8A0.017 (3)0.017 (3)0.015 (3)0.003 (3)0.000 (3)0.001 (3)
C9A0.014 (3)0.017 (3)0.023 (4)0.003 (3)0.005 (3)0.004 (3)
C10A0.017 (3)0.028 (4)0.025 (4)0.005 (3)0.002 (3)0.001 (3)
C11A0.017 (3)0.018 (3)0.024 (4)0.003 (3)0.008 (3)0.002 (3)
C12A0.021 (4)0.032 (4)0.026 (4)0.002 (3)0.003 (3)0.000 (3)
C13A0.033 (4)0.030 (4)0.017 (3)0.001 (3)0.015 (3)0.003 (3)
C14A0.031 (4)0.024 (4)0.018 (3)0.004 (3)0.009 (3)0.000 (3)
C15A0.030 (4)0.032 (4)0.016 (3)0.004 (3)0.004 (3)0.001 (3)
C16A0.024 (4)0.016 (3)0.019 (3)0.001 (3)0.003 (3)0.004 (3)
C17A0.012 (3)0.027 (4)0.017 (3)0.005 (3)0.002 (3)0.003 (3)
C18A0.017 (3)0.017 (3)0.017 (3)0.003 (3)0.003 (3)0.005 (3)
C19A0.026 (4)0.009 (3)0.024 (4)0.001 (3)0.004 (3)0.007 (3)
C20A0.019 (4)0.026 (4)0.019 (4)0.003 (3)0.000 (3)0.000 (3)
C21A0.014 (3)0.014 (3)0.022 (3)0.000 (3)0.000 (3)0.002 (3)
C22A0.022 (3)0.033 (4)0.020 (3)0.001 (3)0.005 (3)0.003 (3)
C23A0.013 (3)0.038 (4)0.024 (4)0.004 (3)0.005 (3)0.003 (3)
O5A0.033 (3)0.019 (2)0.026 (3)0.004 (2)0.009 (2)0.001 (2)
O6A0.027 (2)0.023 (2)0.027 (3)0.002 (2)0.001 (2)0.002 (2)
C24A0.015 (3)0.031 (4)0.019 (3)0.005 (3)0.006 (3)0.000 (3)
C25A0.011 (3)0.029 (4)0.017 (3)0.001 (3)0.001 (3)0.002 (3)
C26A0.028 (4)0.025 (4)0.025 (4)0.000 (3)0.010 (3)0.001 (3)
C27A0.021 (3)0.024 (4)0.025 (4)0.004 (3)0.001 (3)0.001 (3)
C28A0.031 (4)0.036 (4)0.014 (3)0.002 (3)0.006 (3)0.000 (3)
C29A0.020 (3)0.026 (4)0.024 (4)0.005 (3)0.004 (3)0.002 (3)
C30A0.017 (3)0.026 (4)0.024 (4)0.006 (3)0.004 (3)0.002 (3)
O1W0.027 (3)0.026 (3)0.063 (3)0.000 (2)0.014 (3)0.003 (3)
O2W0.032 (3)0.020 (3)0.052 (3)0.001 (2)0.016 (2)0.001 (2)
O3W0.029 (3)0.046 (3)0.055 (3)0.006 (3)0.005 (2)0.017 (3)
O4W0.032 (3)0.035 (3)0.044 (3)0.002 (2)0.007 (2)0.001 (2)
O5W0.048 (3)0.037 (3)0.030 (3)0.009 (3)0.000 (2)0.002 (2)
O6W0.026 (2)0.021 (2)0.035 (3)0.001 (2)0.002 (2)0.001 (2)
Geometric parameters (Å, º) top
O1—C121.437 (7)O4A—C9A1.228 (7)
O1—C111.450 (7)N1A—C9A1.352 (7)
O2—C21.376 (6)N1A—C6A1.434 (7)
O2—C221.435 (6)N1A—C8A1.498 (7)
O3—C31.376 (6)N2A—C16A1.499 (7)
O3—C231.443 (7)N2A—C15A1.510 (7)
O4—C91.240 (7)N2A—C21A1.532 (7)
N1—C91.371 (7)N2A—H2A0.9300
N1—C61.441 (7)C1A—C6A1.384 (7)
N1—C81.493 (6)C1A—C2A1.405 (7)
N2—C151.514 (7)C1A—H1A0.9500
N2—C161.519 (7)C2A—C3A1.404 (8)
N2—C211.539 (7)C3A—C4A1.398 (8)
N2—H20.9300C4A—C5A1.394 (7)
C1—C21.378 (8)C4A—H4A0.9500
C1—C61.397 (8)C5A—C6A1.378 (7)
C1—H10.9500C5A—C7A1.504 (8)
C2—C31.412 (8)C7A—C17A1.539 (8)
C3—C41.379 (8)C7A—C21A1.554 (8)
C4—C51.404 (8)C7A—C8A1.576 (8)
C4—H40.9500C8A—C18A1.533 (8)
C5—C61.378 (8)C8A—H8A1.0000
C5—C71.518 (8)C9A—C10A1.523 (8)
C7—C171.527 (8)C10A—C11A1.541 (8)
C7—C211.549 (8)C10A—H10C0.9900
C7—C81.562 (8)C10A—H10D0.9900
C8—C181.534 (8)C11A—C18A1.551 (8)
C8—H81.0000C11A—H11A1.0000
C9—C101.503 (8)C12A—C13A1.502 (8)
C10—C111.552 (8)C12A—H12C0.9900
C10—H10A0.9900C12A—H12D0.9900
C10—H10B0.9900C13A—C14A1.332 (8)
C11—C181.530 (8)C13A—H13A0.9500
C11—H111.0000C14A—C15A1.501 (8)
C12—C131.499 (8)C14A—C19A1.528 (8)
C12—H12A0.9900C15A—H15C0.9900
C12—H12B0.9900C15A—H15D0.9900
C13—C141.330 (8)C16A—C17A1.506 (8)
C13—H130.9500C16A—H16C0.9900
C14—C151.497 (8)C16A—H16D0.9900
C14—C191.541 (8)C17A—H17C0.9900
C15—H15A0.9900C17A—H17D0.9900
C15—H15B0.9900C18A—C19A1.536 (8)
C16—C171.525 (8)C18A—H18A1.0000
C16—H16A0.9900C19A—C20A1.534 (8)
C16—H16B0.9900C19A—H19A1.0000
C17—H17A0.9900C20A—C21A1.497 (8)
C17—H17B0.9900C20A—H20C0.9900
C18—C191.525 (8)C20A—H20D0.9900
C18—H181.0000C21A—H21A1.0000
C19—C201.526 (8)C22A—H22D0.9800
C19—H191.0000C22A—H22E0.9800
C20—C211.537 (8)C22A—H22F0.9800
C20—H20A0.9900C23A—H23D0.9800
C20—H20B0.9900C23A—H23E0.9800
C21—H211.0000C23A—H23F0.9800
C22—H22A0.9800O5A—C24A1.258 (7)
C22—H22B0.9800O6A—C24A1.288 (7)
C22—H22C0.9800C24A—C25A1.488 (8)
C23—H23A0.9800C25A—C26A1.392 (8)
C23—H23B0.9800C25A—C30A1.393 (8)
C23—H23C0.9800C26A—C27A1.399 (8)
O5—C241.259 (7)C26A—H26A0.9500
O6—C241.273 (7)C27A—C28A1.380 (8)
C24—C251.506 (8)C27A—H27A0.9500
C25—C301.394 (8)C28A—C29A1.403 (8)
C25—C261.393 (8)C28A—H28A0.9500
C26—C271.399 (8)C29A—C30A1.375 (8)
C26—H260.9500C29A—H29A0.9500
C27—C281.388 (8)C30A—H30A0.9500
C27—H270.9500O1W—H11W0.8800
C28—C291.371 (8)O1W—H12W0.8800
C28—H280.9500O2W—H21W0.8800
C29—C301.399 (8)O2W—H22W0.8800
C29—H290.9500O3W—H31W0.8800
C30—H300.9500O3W—H32W0.8800
O1A—C11A1.409 (7)O4W—H41W0.8800
O1A—C12A1.434 (7)O4W—H42W0.8801
O2A—C2A1.360 (6)O5W—H51W0.8799
O2A—C22A1.436 (6)O5W—H52W0.8801
O3A—C3A1.371 (7)O6W—H61W0.8801
O3A—C23A1.429 (6)O6W—H62W0.8800
C12—O1—C11113.9 (5)C9A—N1A—C6A125.5 (5)
C2—O2—C22116.1 (4)C9A—N1A—C8A119.3 (5)
C3—O3—C23116.6 (4)C6A—N1A—C8A109.1 (4)
C9—N1—C6123.2 (5)C16A—N2A—C15A112.3 (5)
C9—N1—C8118.8 (5)C16A—N2A—C21A107.7 (4)
C6—N1—C8109.0 (4)C15A—N2A—C21A113.7 (5)
C15—N2—C16112.2 (5)C16A—N2A—H2A107.6
C15—N2—C21114.3 (5)C15A—N2A—H2A107.6
C16—N2—C21107.7 (4)C21A—N2A—H2A107.6
C15—N2—H2107.4C6A—C1A—C2A117.7 (5)
C16—N2—H2107.4C6A—C1A—H1A121.1
C21—N2—H2107.4C2A—C1A—H1A121.1
C2—C1—C6117.4 (5)O2A—C2A—C3A116.0 (5)
C2—C1—H1121.3O2A—C2A—C1A123.7 (5)
C6—C1—H1121.3C3A—C2A—C1A120.3 (5)
O2—C2—C1123.8 (5)O3A—C3A—C4A124.1 (5)
O2—C2—C3115.2 (5)O3A—C3A—C2A115.8 (5)
C1—C2—C3121.1 (5)C4A—C3A—C2A120.1 (5)
O3—C3—C4124.1 (5)C5A—C4A—C3A119.4 (5)
O3—C3—C2115.4 (5)C5A—C4A—H4A120.3
C4—C3—C2120.5 (5)C3A—C4A—H4A120.3
C3—C4—C5118.4 (5)C6A—C5A—C4A119.5 (6)
C3—C4—H4120.8C6A—C5A—C7A111.6 (5)
C5—C4—H4120.8C4A—C5A—C7A128.4 (5)
C6—C5—C4120.0 (5)C5A—C6A—C1A122.8 (5)
C6—C5—C7110.1 (5)C5A—C6A—N1A109.9 (5)
C4—C5—C7129.8 (5)C1A—C6A—N1A127.3 (5)
C5—C6—C1122.0 (6)C5A—C7A—C17A112.4 (5)
C5—C6—N1110.0 (5)C5A—C7A—C21A116.5 (5)
C1—C6—N1128.0 (5)C17A—C7A—C21A102.0 (4)
C5—C7—C17112.0 (5)C5A—C7A—C8A102.1 (4)
C5—C7—C21115.6 (5)C17A—C7A—C8A110.7 (5)
C17—C7—C21101.3 (4)C21A—C7A—C8A113.3 (5)
C5—C7—C8102.4 (4)N1A—C8A—C18A106.0 (4)
C17—C7—C8110.5 (5)N1A—C8A—C7A104.6 (4)
C21—C7—C8115.3 (5)C18A—C8A—C7A117.1 (5)
N1—C8—C18107.3 (4)N1A—C8A—H8A109.6
N1—C8—C7104.1 (4)C18A—C8A—H8A109.6
C18—C8—C7115.4 (5)C7A—C8A—H8A109.6
N1—C8—H8109.9O4A—C9A—N1A123.3 (5)
C18—C8—H8109.9O4A—C9A—C10A121.9 (5)
C7—C8—H8109.9N1A—C9A—C10A114.8 (5)
O4—C9—N1122.1 (5)C9A—C10A—C11A116.9 (5)
O4—C9—C10121.6 (5)C9A—C10A—H10C108.1
N1—C9—C10116.3 (5)C11A—C10A—H10C108.1
C9—C10—C11116.3 (5)C9A—C10A—H10D108.1
C9—C10—H10A108.2C11A—C10A—H10D108.1
C11—C10—H10A108.2H10C—C10A—H10D107.3
C9—C10—H10B108.2O1A—C11A—C10A105.8 (5)
C11—C10—H10B108.2O1A—C11A—C18A113.8 (5)
H10A—C10—H10B107.4C10A—C11A—C18A109.4 (5)
O1—C11—C18114.5 (5)O1A—C11A—H11A109.3
O1—C11—C10103.9 (5)C10A—C11A—H11A109.3
C18—C11—C10111.0 (5)C18A—C11A—H11A109.3
O1—C11—H11109.1O1A—C12A—C13A111.9 (5)
C18—C11—H11109.1O1A—C12A—H12C109.2
C10—C11—H11109.1C13A—C12A—H12C109.2
O1—C12—C13110.7 (5)O1A—C12A—H12D109.2
O1—C12—H12A109.5C13A—C12A—H12D109.2
C13—C12—H12A109.5H12C—C12A—H12D107.9
O1—C12—H12B109.5C14A—C13A—C12A122.1 (6)
C13—C12—H12B109.5C14A—C13A—H13A118.9
H12A—C12—H12B108.1C12A—C13A—H13A118.9
C14—C13—C12121.7 (6)C13A—C14A—C15A121.5 (6)
C14—C13—H13119.2C13A—C14A—C19A123.2 (6)
C12—C13—H13119.2C15A—C14A—C19A115.3 (5)
C13—C14—C15121.7 (6)C14A—C15A—N2A109.2 (5)
C13—C14—C19122.0 (6)C14A—C15A—H15C109.8
C15—C14—C19116.3 (5)N2A—C15A—H15C109.8
C14—C15—N2110.6 (5)C14A—C15A—H15D109.8
C14—C15—H15A109.5N2A—C15A—H15D109.8
N2—C15—H15A109.5H15C—C15A—H15D108.3
C14—C15—H15B109.5N2A—C16A—C17A105.3 (5)
N2—C15—H15B109.5N2A—C16A—H16C110.7
H15A—C15—H15B108.1C17A—C16A—H16C110.7
N2—C16—C17103.7 (5)N2A—C16A—H16D110.7
N2—C16—H16A111.0C17A—C16A—H16D110.7
C17—C16—H16A111.0H16C—C16A—H16D108.8
N2—C16—H16B111.0C16A—C17A—C7A103.1 (5)
C17—C16—H16B111.0C16A—C17A—H17C111.1
H16A—C16—H16B109.0C7A—C17A—H17C111.1
C16—C17—C7103.7 (5)C16A—C17A—H17D111.1
C16—C17—H17A111.0C7A—C17A—H17D111.1
C7—C17—H17A111.0H17C—C17A—H17D109.1
C16—C17—H17B111.0C8A—C18A—C19A113.2 (5)
C7—C17—H17B111.0C8A—C18A—C11A106.5 (5)
H17A—C17—H17B109.0C19A—C18A—C11A118.8 (5)
C19—C18—C11118.5 (5)C8A—C18A—H18A105.8
C19—C18—C8112.8 (5)C19A—C18A—H18A105.8
C11—C18—C8107.9 (5)C11A—C18A—H18A105.8
C19—C18—H18105.5C14A—C19A—C20A109.5 (5)
C11—C18—H18105.5C14A—C19A—C18A113.9 (5)
C8—C18—H18105.5C20A—C19A—C18A106.0 (5)
C18—C19—C20108.4 (5)C14A—C19A—H19A109.1
C18—C19—C14113.3 (5)C20A—C19A—H19A109.1
C20—C19—C14108.5 (5)C18A—C19A—H19A109.1
C18—C19—H19108.8C21A—C20A—C19A109.3 (5)
C20—C19—H19108.8C21A—C20A—H20C109.8
C14—C19—H19108.8C19A—C20A—H20C109.8
C19—C20—C21109.0 (5)C21A—C20A—H20D109.8
C19—C20—H20A109.9C19A—C20A—H20D109.8
C21—C20—H20A109.9H20C—C20A—H20D108.3
C19—C20—H20B109.9C20A—C21A—N2A111.0 (5)
C21—C20—H20B109.9C20A—C21A—C7A115.7 (5)
H20A—C20—H20B108.3N2A—C21A—C7A104.3 (4)
C20—C21—N2109.6 (5)C20A—C21A—H21A108.5
C20—C21—C7114.9 (5)N2A—C21A—H21A108.5
N2—C21—C7104.2 (4)C7A—C21A—H21A108.5
C20—C21—H21109.3O2A—C22A—H22D109.5
N2—C21—H21109.3O2A—C22A—H22E109.5
C7—C21—H21109.3H22D—C22A—H22E109.5
O2—C22—H22A109.5O2A—C22A—H22F109.5
O2—C22—H22B109.5H22D—C22A—H22F109.5
H22A—C22—H22B109.5H22E—C22A—H22F109.5
O2—C22—H22C109.5O3A—C23A—H23D109.5
H22A—C22—H22C109.5O3A—C23A—H23E109.5
H22B—C22—H22C109.5H23D—C23A—H23E109.5
O3—C23—H23A109.5O3A—C23A—H23F109.5
O3—C23—H23B109.5H23D—C23A—H23F109.5
H23A—C23—H23B109.5H23E—C23A—H23F109.5
O3—C23—H23C109.5O5A—C24A—O6A121.8 (6)
H23A—C23—H23C109.5O5A—C24A—C25A118.8 (6)
H23B—C23—H23C109.5O6A—C24A—C25A119.4 (6)
O5—C24—O6123.0 (6)C26A—C25A—C30A119.1 (6)
O5—C24—C25118.6 (6)C26A—C25A—C24A120.8 (6)
O6—C24—C25118.4 (6)C30A—C25A—C24A120.0 (6)
C30—C25—C26118.9 (5)C25A—C26A—C27A120.8 (6)
C30—C25—C24120.8 (6)C25A—C26A—H26A119.6
C26—C25—C24120.3 (6)C27A—C26A—H26A119.6
C25—C26—C27120.7 (6)C28A—C27A—C26A119.6 (6)
C25—C26—H26119.7C28A—C27A—H27A120.2
C27—C26—H26119.7C26A—C27A—H27A120.2
C28—C27—C26119.8 (6)C27A—C28A—C29A119.4 (6)
C28—C27—H27120.1C27A—C28A—H28A120.3
C26—C27—H27120.1C29A—C28A—H28A120.3
C29—C28—C27119.7 (6)C30A—C29A—C28A120.8 (6)
C29—C28—H28120.2C30A—C29A—H29A119.6
C27—C28—H28120.2C28A—C29A—H29A119.6
C28—C29—C30121.1 (6)C29A—C30A—C25A120.2 (6)
C28—C29—H29119.5C29A—C30A—H30A119.9
C30—C29—H29119.5C25A—C30A—H30A119.9
C25—C30—C29119.8 (6)H11W—O1W—H12W115.2
C25—C30—H30120.1H21W—O2W—H22W108.6
C29—C30—H30120.1H31W—O3W—H32W110.1
C11A—O1A—C12A114.2 (5)H41W—O4W—H42W100.5
C2A—O2A—C22A116.2 (4)H51W—O5W—H52W107.2
C3A—O3A—C23A116.6 (4)H61W—O6W—H62W103.9
C22—O2—C2—C14.7 (8)C22A—O2A—C2A—C3A175.9 (5)
C22—O2—C2—C3176.8 (5)C22A—O2A—C2A—C1A4.0 (8)
C6—C1—C2—O2179.5 (5)C6A—C1A—C2A—O2A177.4 (5)
C6—C1—C2—C32.0 (9)C6A—C1A—C2A—C3A2.4 (9)
C23—O3—C3—C44.8 (8)C23A—O3A—C3A—C4A4.4 (9)
C23—O3—C3—C2174.2 (5)C23A—O3A—C3A—C2A177.6 (5)
O2—C2—C3—O35.7 (8)O2A—C2A—C3A—O3A3.5 (8)
C1—C2—C3—O3172.8 (5)C1A—C2A—C3A—O3A176.6 (5)
O2—C2—C3—C4175.3 (5)O2A—C2A—C3A—C4A174.6 (5)
C1—C2—C3—C46.2 (9)C1A—C2A—C3A—C4A5.3 (9)
O3—C3—C4—C5175.8 (5)O3A—C3A—C4A—C5A178.3 (6)
C2—C3—C4—C53.1 (9)C2A—C3A—C4A—C5A3.8 (9)
C3—C4—C5—C63.9 (9)C3A—C4A—C5A—C6A0.4 (9)
C3—C4—C5—C7172.4 (6)C3A—C4A—C5A—C7A170.6 (6)
C4—C5—C6—C18.2 (9)C4A—C5A—C6A—C1A3.4 (10)
C7—C5—C6—C1168.7 (5)C7A—C5A—C6A—C1A169.1 (5)
C4—C5—C6—N1171.8 (5)C4A—C5A—C6A—N1A177.7 (6)
C7—C5—C6—N111.2 (7)C7A—C5A—C6A—N1A9.9 (7)
C2—C1—C6—C55.1 (9)C2A—C1A—C6A—C5A1.9 (9)
C2—C1—C6—N1174.9 (6)C2A—C1A—C6A—N1A179.4 (6)
C9—N1—C6—C5149.2 (5)C9A—N1A—C6A—C5A153.2 (6)
C8—N1—C6—C52.7 (7)C8A—N1A—C6A—C5A1.1 (7)
C9—N1—C6—C130.9 (9)C9A—N1A—C6A—C1A28.0 (10)
C8—N1—C6—C1177.4 (6)C8A—N1A—C6A—C1A179.9 (6)
C6—C5—C7—C1798.9 (6)C6A—C5A—C7A—C17A103.0 (6)
C4—C5—C7—C1777.7 (8)C4A—C5A—C7A—C17A68.6 (8)
C6—C5—C7—C21145.8 (5)C6A—C5A—C7A—C21A139.8 (5)
C4—C5—C7—C2137.6 (9)C4A—C5A—C7A—C21A48.7 (9)
C6—C5—C7—C819.6 (6)C6A—C5A—C7A—C8A15.8 (6)
C4—C5—C7—C8163.9 (6)C4A—C5A—C7A—C8A172.7 (6)
C9—N1—C8—C1840.1 (7)C9A—N1A—C8A—C18A40.4 (6)
C6—N1—C8—C18108.1 (5)C6A—N1A—C8A—C18A113.7 (5)
C9—N1—C8—C7162.8 (5)C9A—N1A—C8A—C7A164.8 (5)
C6—N1—C8—C714.7 (6)C6A—N1A—C8A—C7A10.7 (6)
C5—C7—C8—N119.9 (6)C5A—C7A—C8A—N1A15.3 (6)
C17—C7—C8—N199.5 (5)C17A—C7A—C8A—N1A104.6 (5)
C21—C7—C8—N1146.3 (5)C21A—C7A—C8A—N1A141.4 (5)
C5—C7—C8—C1897.4 (5)C5A—C7A—C8A—C18A101.7 (5)
C17—C7—C8—C18143.1 (5)C17A—C7A—C8A—C18A138.4 (5)
C21—C7—C8—C1829.0 (7)C21A—C7A—C8A—C18A24.5 (7)
C6—N1—C9—O425.1 (9)C6A—N1A—C9A—O4A16.6 (9)
C8—N1—C9—O4168.6 (5)C8A—N1A—C9A—O4A166.2 (5)
C6—N1—C9—C10157.1 (5)C6A—N1A—C9A—C10A165.1 (5)
C8—N1—C9—C1013.7 (7)C8A—N1A—C9A—C10A15.6 (7)
O4—C9—C10—C11142.2 (6)O4A—C9A—C10A—C11A139.5 (6)
N1—C9—C10—C1140.1 (7)N1A—C9A—C10A—C11A42.3 (8)
C12—O1—C11—C1866.6 (6)C12A—O1A—C11A—C10A170.5 (5)
C12—O1—C11—C10172.2 (5)C12A—O1A—C11A—C18A69.4 (6)
C9—C10—C11—O1132.2 (5)C9A—C10A—C11A—O1A131.2 (5)
C9—C10—C11—C188.7 (7)C9A—C10A—C11A—C18A8.3 (7)
C11—O1—C12—C1389.5 (6)C11A—O1A—C12A—C13A89.7 (6)
O1—C12—C13—C1466.7 (8)O1A—C12A—C13A—C14A63.5 (8)
C12—C13—C14—C15177.8 (5)C12A—C13A—C14A—C15A175.9 (6)
C12—C13—C14—C193.1 (9)C12A—C13A—C14A—C19A4.0 (10)
C13—C14—C15—N2130.1 (6)C13A—C14A—C15A—N2A125.7 (6)
C19—C14—C15—N250.7 (7)C19A—C14A—C15A—N2A54.2 (7)
C16—N2—C15—C1478.5 (6)C16A—N2A—C15A—C14A75.3 (6)
C21—N2—C15—C1444.5 (6)C21A—N2A—C15A—C14A47.4 (6)
C15—N2—C16—C17141.4 (5)C15A—N2A—C16A—C17A143.6 (5)
C21—N2—C16—C1714.7 (6)C21A—N2A—C16A—C17A17.6 (6)
N2—C16—C17—C736.9 (6)N2A—C16A—C17A—C7A37.1 (6)
C5—C7—C17—C16168.2 (5)C5A—C7A—C17A—C16A167.4 (5)
C21—C7—C17—C1644.4 (6)C21A—C7A—C17A—C16A41.8 (5)
C8—C7—C17—C1678.3 (6)C8A—C7A—C17A—C16A79.1 (5)
O1—C11—C18—C1955.9 (7)N1A—C8A—C18A—C19A155.6 (4)
C10—C11—C18—C19173.1 (5)C7A—C8A—C18A—C19A39.4 (7)
O1—C11—C18—C873.9 (6)N1A—C8A—C18A—C11A72.1 (5)
C10—C11—C18—C843.4 (6)C7A—C8A—C18A—C11A171.7 (5)
N1—C8—C18—C19158.2 (5)O1A—C11A—C18A—C8A71.9 (6)
C7—C8—C18—C1942.7 (7)C10A—C11A—C18A—C8A46.2 (6)
N1—C8—C18—C1169.0 (6)O1A—C11A—C18A—C19A57.2 (7)
C7—C8—C18—C11175.5 (5)C10A—C11A—C18A—C19A175.3 (5)
C11—C18—C19—C20171.1 (5)C13A—C14A—C19A—C20A176.4 (6)
C8—C18—C19—C2061.5 (6)C15A—C14A—C19A—C20A3.5 (7)
C11—C18—C19—C1468.4 (7)C13A—C14A—C19A—C18A57.9 (8)
C8—C18—C19—C1459.0 (7)C15A—C14A—C19A—C18A122.0 (6)
C13—C14—C19—C1860.9 (8)C8A—C18A—C19A—C14A60.3 (7)
C15—C14—C19—C18119.9 (6)C11A—C18A—C19A—C14A65.7 (7)
C13—C14—C19—C20178.7 (6)C8A—C18A—C19A—C20A60.2 (6)
C15—C14—C19—C200.5 (7)C11A—C18A—C19A—C20A173.8 (5)
C18—C19—C20—C2166.0 (6)C14A—C19A—C20A—C21A54.3 (6)
C14—C19—C20—C2157.4 (6)C18A—C19A—C20A—C21A69.0 (6)
C19—C20—C21—N263.3 (6)C19A—C20A—C21A—N2A61.1 (6)
C19—C20—C21—C753.6 (6)C19A—C20A—C21A—C7A57.5 (6)
C15—N2—C21—C2010.4 (6)C16A—N2A—C21A—C20A133.9 (5)
C16—N2—C21—C20135.8 (5)C15A—N2A—C21A—C20A8.7 (7)
C15—N2—C21—C7113.0 (5)C16A—N2A—C21A—C7A8.6 (6)
C16—N2—C21—C712.4 (6)C15A—N2A—C21A—C7A116.6 (5)
C5—C7—C21—C2084.4 (6)C5A—C7A—C21A—C20A84.3 (6)
C17—C7—C21—C20154.3 (5)C17A—C7A—C21A—C20A152.9 (5)
C8—C7—C21—C2035.0 (7)C8A—C7A—C21A—C20A33.8 (7)
C5—C7—C21—N2155.7 (5)C5A—C7A—C21A—N2A153.5 (5)
C17—C7—C21—N234.5 (6)C17A—C7A—C21A—N2A30.6 (5)
C8—C7—C21—N284.9 (6)C8A—C7A—C21A—N2A88.4 (5)
O5—C24—C25—C30176.1 (6)O5A—C24A—C25A—C26A172.8 (6)
O6—C24—C25—C304.0 (8)O6A—C24A—C25A—C26A5.4 (8)
O5—C24—C25—C263.5 (8)O5A—C24A—C25A—C30A4.4 (8)
O6—C24—C25—C26176.4 (5)O6A—C24A—C25A—C30A177.5 (6)
C30—C25—C26—C272.7 (8)C30A—C25A—C26A—C27A0.9 (9)
C24—C25—C26—C27177.6 (5)C24A—C25A—C26A—C27A176.3 (5)
C25—C26—C27—C281.5 (9)C25A—C26A—C27A—C28A0.1 (9)
C26—C27—C28—C290.3 (9)C26A—C27A—C28A—C29A1.8 (9)
C27—C28—C29—C300.9 (9)C27A—C28A—C29A—C30A2.8 (9)
C26—C25—C30—C292.1 (9)C28A—C29A—C30A—C25A1.9 (9)
C24—C25—C30—C29178.3 (5)C26A—C25A—C30A—C29A0.1 (9)
C28—C29—C30—C250.3 (9)C24A—C25A—C30A—C29A177.3 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O50.931.802.693 (6)160
N2A—H2A···O5A0.931.682.595 (6)168
O1W—H11W···O5i0.881.882.748 (6)169
O1W—H12W···O6W0.881.982.857 (6)176
O2W—H21W···O5Aii0.881.872.752 (6)179
O2W—H22W···O1Wiii0.881.882.764 (6)179
O3W—H31W···O2W0.881.982.864 (6)179
O3W—H32W···O4W0.881.942.822 (6)179
O4W—H41W···O60.881.922.784 (6)165
O4W—H42W···O6Aiv0.881.932.813 (6)179
O5W—H51W···O4v0.882.192.915 (6)140
O5W—H52W···O6W0.881.992.872 (6)178
O6W—H61W···O6Aiv0.881.932.798 (6)168
O6W—H62W···O60.881.832.707 (6)179
C28—H28···O4Avi0.952.483.118 (7)125
Symmetry codes: (i) x+2, y+1/2, z+3/2; (ii) x+1/2, y+1, z+1/2; (iii) x1, y, z; (iv) x+1/2, y+3/2, z+1; (v) x+1/2, y+1/2, z+1; (vi) x+1, y1/2, z+3/2.
 

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