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Acta Cryst. (2005). E61, o3006-o3007
https://doi.org/10.1107/S1600536805023950
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3-Eth­yl 5-meth­yl 4-(2-chloro­phen­yl)-6-meth­yl-2-[(2-phthalimidoeth­oxy)meth­yl]-1,4-dihydro­pyridine-3,5-dicarboxyl­ate dieth­yl ether hemisolvate

H.-C. Liu and Y.-Q. Feng
The title compound, C28H27ClN2O7·0.5C4H10O, was synthesized from eth­yl 3-amino-4-[2-(phthalimido)eth­oxy]crotonate and meth­yl 2-(2-chloro­benzyl­idene)acetoacetate by the Hantzsch reaction. The dihydro­pyridine ring is not planar, but adopts a boat conformation. The dihedral angle between the phthalimide and 2-chloro­phen­yl ring planes is 66.0 (3)°.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805023950/ww6395sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805023950/ww6395Isup2.hkl
Contains datablock I

CCDC reference: 284003

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in solvent or counterion
  • R factor = 0.047
  • wR factor = 0.138
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C29    -H29F    ..       1.41 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C30    -H29E    ..       1.42 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C31    -H31D    ..       1.34 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C31    -H32F    ..       1.56 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C32    -H31C    ..       1.48 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C29'   -H29C    ..       1.38 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C30'   -H30B    ..       1.41 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C31'   -H31B    ..       1.51 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:      C32'   -H32A    ..       1.33 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:      O9'    -H30B    ..       1.40 Ang.
Author Response: The ether was disorder and the ADDSYM result is an artefact of this disorder. ADDSYM reaches its conclusion having excluded all the atoms of the disordered ether. See Comment text. 

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
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.56 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.68 Ratio
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C31'
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        137
            C29'-C29'-C30'-O9'    17.00  0.00   2.655   1.555   1.555   2.655
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        138
            C30'-C29'-C30'-O9'    12.00  0.00   2.655   1.555   1.555   2.655
PLAT722_ALERT_1_C Angle   Calc      108.00, Rep      106.90 Dev...       1.10 Deg.
              H31A -C31' -H31C    1.555   1.555   1.555
PLAT722_ALERT_1_C Angle   Calc      129.00, Rep      130.30 Dev...       1.30 Deg.
              C31' -C31' -H31D    2.655   1.555   1.555
PLAT722_ALERT_1_C Angle   Calc      129.00, Rep      127.90 Dev...       1.10 Deg.
              C31' -C32' -H32A    2.655   1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg.
              C30  -O9   -C30     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.40 Deg.
              C31  -O9   -C31     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.10 Deg.
              C30  -C29  -C30     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.20 Deg.
              C29  -C29  -H29E    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.30 Deg.
              H29B -C29  -H29F    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.30 Deg.
              C29  -C30  -C29     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      23.90 Deg.
              C29  -C30  -H29E    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      38.10 Deg.
              C29  -C30  -H29E    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.00 Deg.
              C31  -C31  -C32     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.10 Deg.
              H31A -C31  -H31D    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.60 Deg.
              C31  -C32  -C31     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.00 Deg.
              C32  -C32  -C31     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.70 Deg.
              H32C -C32  -H32E    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.00 Deg.
              C30' -O9'  -C30'    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg.
              O9'  -O9'  -C30'    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.80 Deg.
              C30' -O9'  -H30B    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.10 Deg.
              C31' -O9'  -H31A    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.40 Deg.
              C30' -C29' -C30'    1.555   1.555   2.655
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      43.50 Deg.
              H29C -C29' -H29D    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.30 Deg.
              C29' -C29' -H29E    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.40 Deg.
              H29A -C29' -H29E    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg.
              C30' -C30' -O9'     2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      22.00 Deg.
              C29' -C30' -C29'    1.555   1.555   2.655
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.20 Deg.
              C30' -C30' -H30B    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      30.20 Deg.
              C31' -C31' -C32'    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      30.20 Deg.
              C32' -C32' -C31'    2.655   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      41.90 Deg.
              H32A -C32' -H32D    1.555   1.555   1.555


  10 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  43 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  38 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

3-Ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]- 1,4-dihydropyridine-3,5-dicarboxylate diethyl ether hemisolvate top
Crystal data top
C28H27ClN2O7·0.5C4H10OF(000) = 2424
Mr = 576.03Dx = 1.336 Mg m−3
Monoclinic, C2/cMelting point: 419(1) K
Hall symbol: -C 2ycMo Kα radiation, λ = 0.71073 Å
a = 32.134 (5) ÅCell parameters from 2931 reflections
b = 10.8983 (15) Åθ = 2.5–22.2°
c = 22.339 (3) ŵ = 0.19 mm−1
β = 132.932 (2)°T = 293 K
V = 5727.8 (14) Å3Block, colorless
Z = 80.26 × 0.24 × 0.20 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer		5874 independent reflections
Radiation source: fine-focus sealed tube2970 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
φ and ω scansθmax = 26.4°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)		h = −40→36
Tmin = 0.947, Tmax = 0.964k = −13→7
15982 measured reflectionsl = −26→27
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.047 w = 1/[σ2(Fo2) + (0.0551P)2 + 2.3127P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.138(Δ/σ)max < 0.001
S = 0.99Δρmax = 0.26 e Å−3
5874 reflectionsΔρmin = −0.30 e Å−3
391 parameters
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)
Cl10.65638 (4)−0.08399 (8)0.60672 (5)0.0917 (3)
O10.67906 (8)−0.19063 (14)0.49937 (11)0.0610 (5)
O20.67656 (10)−0.21406 (16)0.39832 (13)0.0804 (7)
O30.71018 (7)0.19258 (15)0.62456 (10)0.0553 (5)
O40.71095 (8)0.37022 (16)0.57532 (11)0.0621 (5)
O50.66967 (8)0.39626 (14)0.35689 (10)0.0584 (5)
O60.60826 (9)0.28906 (18)0.18919 (13)0.0805 (6)
O70.57086 (9)0.69879 (18)0.16544 (13)0.0800 (6)
N10.65615 (9)0.17383 (18)0.36978 (13)0.0447 (5)
H1A0.6524 (9)0.214 (2)0.3334 (14)0.041 (7)*
N20.60358 (10)0.49967 (19)0.19492 (13)0.0546 (6)
C10.59980 (13)−0.0303 (2)0.50890 (17)0.0596 (8)
C20.54490 (17)−0.0548 (3)0.4773 (2)0.0756 (9)
H20.5404−0.09670.50880.091*
C30.49843 (16)−0.0168 (3)0.4004 (2)0.0813 (10)
H30.4621−0.03370.37920.098*
C40.50516 (13)0.0461 (3)0.3547 (2)0.0740 (9)
H40.47340.07270.30250.089*
C50.55859 (12)0.0704 (2)0.38525 (17)0.0566 (7)
H50.56230.11380.35330.068*
C60.60758 (11)0.0314 (2)0.46327 (16)0.0444 (6)
C70.66566 (10)0.05283 (19)0.49040 (14)0.0418 (6)
H70.69500.01750.54510.050*
C80.66783 (10)−0.01337 (19)0.43232 (14)0.0402 (6)
C90.67459 (11)−0.1475 (2)0.43911 (16)0.0477 (6)
C100.68353 (14)−0.3217 (2)0.51041 (19)0.0726 (9)
H10A0.6505−0.36010.46110.109*
H10B0.6861−0.34190.55470.109*
H10C0.7169−0.35030.52280.109*
C110.66033 (10)0.0473 (2)0.37288 (14)0.0414 (6)
C120.65675 (12)−0.0054 (2)0.30739 (15)0.0536 (7)
H12A0.6942−0.02640.33040.080*
H12B0.64040.05420.26480.080*
H12C0.6334−0.07760.28510.080*
C130.67130 (10)0.2431 (2)0.43362 (14)0.0396 (6)
C140.67899 (10)0.18855 (19)0.49485 (14)0.0391 (6)
C150.70121 (10)0.2610 (2)0.56643 (15)0.0450 (6)
C160.73538 (14)0.2561 (3)0.69977 (16)0.0709 (9)
H16A0.71600.33340.68760.085*
H16B0.77520.27300.73090.085*
C170.72965 (18)0.1757 (3)0.7473 (2)0.1006 (12)
H17A0.69020.15810.71550.151*
H17B0.74520.21650.79690.151*
H17C0.74990.10050.76040.151*
C180.67864 (11)0.3777 (2)0.42757 (15)0.0474 (6)
H18A0.65150.42540.42400.057*
H18B0.71660.40380.47580.057*
C190.67463 (12)0.5203 (2)0.34398 (16)0.0555 (7)
H19A0.71260.55030.38950.067*
H19B0.64760.57060.33930.067*
C200.66268 (13)0.5261 (2)0.26657 (18)0.0644 (8)
H20A0.67210.60740.26110.077*
H20B0.68680.46760.26950.077*
C210.58093 (14)0.3835 (3)0.16309 (18)0.0599 (7)
C220.51909 (13)0.4021 (3)0.09381 (17)0.0570 (7)
C230.47681 (16)0.3174 (3)0.0415 (2)0.0715 (9)
H230.48500.23420.04600.086*
C240.42192 (16)0.3605 (4)−0.0180 (2)0.0824 (10)
H240.39260.3055−0.05430.099*
C250.40998 (15)0.4832 (4)−0.0243 (2)0.0826 (10)
H250.37250.5098−0.06440.099*
C260.45276 (16)0.5689 (3)0.0281 (2)0.0751 (9)
H260.44480.65220.02330.090*
C270.50746 (13)0.5248 (3)0.08743 (17)0.0578 (7)
C280.56176 (13)0.5911 (3)0.15163 (17)0.0581 (7)
O90.4811 (4)0.5690 (7)0.2526 (7)0.091 (3)*0.328 (8)
C290.4816 (7)0.3553 (9)0.2206 (10)0.113 (6)*0.328 (8)
H29A0.50440.28780.22930.170*0.328 (8)
H29B0.46580.33600.24360.170*0.328 (8)
H29C0.45140.36980.16300.170*0.328 (8)
C300.5169 (5)0.4666 (10)0.2719 (9)0.095 (5)*0.328 (8)
H30A0.54740.45190.32940.114*0.328 (8)
H30B0.53310.48540.24950.114*0.328 (8)
C310.5150 (6)0.6817 (9)0.2786 (7)0.109 (5)*0.328 (8)
H31A0.54670.66680.28370.131*0.328 (8)
H31B0.52950.70900.33080.131*0.328 (8)
C320.4781 (8)0.7769 (12)0.2112 (10)0.126 (6)*0.328 (8)
H32A0.50000.85050.22760.189*0.328 (8)
H32B0.46400.75020.15920.189*0.328 (8)
H32C0.44660.79280.20670.189*0.328 (8)
O9'0.5280 (8)0.5791 (14)0.2871 (14)0.129 (9)*0.172 (8)
C29'0.4890 (10)0.3704 (14)0.2470 (19)0.057 (7)*0.172 (8)
H29D0.45660.32270.20340.086*0.172 (8)
H29E0.52200.34280.25790.086*0.172 (8)
H29F0.49520.36070.29530.086*0.172 (8)
C30'0.4799 (9)0.5075 (18)0.2245 (17)0.104 (10)*0.172 (8)
H30C0.47320.51710.17580.125*0.172 (8)
H30D0.44660.53480.21290.125*0.172 (8)
C31'0.5232 (11)0.7014 (16)0.257 (2)0.157 (16)*0.172 (8)
H31C0.51410.70170.20660.188*0.172 (8)
H31D0.55760.74740.29660.188*0.172 (8)
C32'0.4746 (13)0.772 (2)0.240 (2)0.108 (9)*0.172 (8)
H32D0.46950.85510.22130.162*0.172 (8)
H32E0.44010.72700.20040.162*0.172 (8)
H32F0.48400.77320.29110.162*0.172 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.1254 (8)0.0867 (6)0.0815 (6)0.0115 (5)0.0777 (6)0.0237 (4)
O10.0878 (15)0.0362 (10)0.0714 (12)0.0043 (9)0.0591 (12)0.0023 (9)
O20.139 (2)0.0406 (11)0.0962 (15)0.0066 (11)0.0935 (16)−0.0064 (10)
O30.0711 (13)0.0518 (11)0.0456 (10)−0.0017 (9)0.0407 (10)−0.0069 (8)
O40.0826 (15)0.0467 (11)0.0642 (12)−0.0153 (9)0.0528 (12)−0.0185 (9)
O50.0878 (15)0.0360 (10)0.0587 (11)−0.0028 (9)0.0528 (11)0.0002 (8)
O60.0962 (17)0.0503 (12)0.0917 (16)0.0129 (11)0.0627 (15)0.0066 (11)
O70.0986 (17)0.0463 (12)0.0862 (15)0.0032 (11)0.0595 (14)0.0024 (11)
N10.0592 (15)0.0353 (12)0.0458 (13)−0.0006 (9)0.0382 (12)−0.0028 (10)
N20.0663 (16)0.0456 (13)0.0564 (14)0.0009 (11)0.0436 (14)0.0053 (11)
C10.084 (2)0.0425 (15)0.0722 (19)−0.0019 (14)0.0614 (19)−0.0028 (13)
C20.106 (3)0.0590 (19)0.113 (3)−0.0157 (18)0.094 (3)−0.0093 (19)
C30.073 (3)0.087 (2)0.103 (3)−0.0180 (19)0.067 (3)−0.017 (2)
C40.058 (2)0.086 (2)0.079 (2)−0.0094 (16)0.0467 (19)−0.0146 (17)
C50.0530 (19)0.0576 (17)0.0668 (19)−0.0050 (13)0.0438 (17)−0.0096 (14)
C60.0575 (18)0.0348 (13)0.0549 (16)−0.0034 (11)0.0438 (15)−0.0073 (11)
C70.0468 (16)0.0363 (13)0.0400 (13)0.0020 (11)0.0287 (13)−0.0018 (10)
C80.0421 (15)0.0338 (13)0.0453 (14)−0.0025 (10)0.0300 (13)−0.0062 (11)
C90.0527 (17)0.0376 (14)0.0551 (16)−0.0015 (11)0.0377 (15)−0.0062 (12)
C100.101 (3)0.0360 (15)0.087 (2)0.0039 (15)0.067 (2)0.0068 (14)
C110.0367 (15)0.0379 (13)0.0466 (14)−0.0016 (10)0.0272 (13)−0.0080 (11)
C120.0619 (18)0.0524 (16)0.0523 (16)−0.0018 (13)0.0412 (15)−0.0096 (12)
C130.0381 (14)0.0368 (13)0.0423 (14)0.0009 (10)0.0268 (12)−0.0042 (11)
C140.0381 (14)0.0355 (13)0.0418 (13)−0.0010 (10)0.0265 (12)−0.0062 (11)
C150.0453 (16)0.0429 (15)0.0485 (15)−0.0019 (12)0.0325 (13)−0.0077 (12)
C160.085 (2)0.075 (2)0.0480 (17)−0.0041 (17)0.0437 (18)−0.0151 (15)
C170.146 (4)0.103 (3)0.070 (2)0.004 (2)0.081 (3)−0.0056 (19)
C180.0538 (17)0.0383 (14)0.0519 (15)−0.0015 (11)0.0367 (14)−0.0034 (11)
C190.0571 (18)0.0401 (15)0.0565 (16)−0.0047 (12)0.0336 (15)0.0011 (12)
C200.071 (2)0.0534 (17)0.080 (2)0.0024 (14)0.0558 (19)0.0137 (15)
C210.083 (2)0.0487 (17)0.0657 (19)0.0009 (16)0.0579 (19)0.0037 (15)
C220.070 (2)0.0583 (18)0.0600 (18)−0.0042 (15)0.0511 (18)0.0031 (14)
C230.089 (3)0.068 (2)0.079 (2)−0.0152 (19)0.066 (2)−0.0050 (17)
C240.078 (3)0.104 (3)0.083 (2)−0.022 (2)0.061 (2)−0.014 (2)
C250.068 (2)0.113 (3)0.075 (2)0.001 (2)0.052 (2)0.001 (2)
C260.083 (3)0.081 (2)0.075 (2)0.010 (2)0.059 (2)0.0084 (18)
C270.070 (2)0.0593 (18)0.0564 (17)0.0032 (15)0.0478 (18)0.0060 (14)
C280.079 (2)0.0506 (17)0.0592 (18)0.0061 (15)0.0528 (18)0.0077 (14)
Geometric parameters (Å, º) top
Cl1—C11.735 (3)O9—C31i1.459 (12)
O1—C91.338 (3)O9—C311.472 (9)
O1—C101.440 (3)O9—H30D0.9031
O2—C91.200 (3)C29—C29i1.00 (3)
O3—C151.348 (3)C29—C30i1.221 (11)
O3—C161.451 (3)C29—C301.518 (9)
O4—C151.212 (3)C29—H29A0.9601
O5—C181.413 (3)C29—H29B0.9598
O5—C191.413 (3)C29—H29C0.9600
O6—C211.214 (3)C29—H29D0.7043
O7—C281.198 (3)C29—H29E0.9619
N1—C131.377 (3)C29—H29F1.4083
N1—C111.383 (3)C30—C30i0.83 (2)
N1—H1A0.86 (2)C30—C29i1.221 (11)
N2—C211.390 (3)C30—O9i1.264 (15)
N2—C281.401 (3)C30—H30A0.9600
N2—C201.453 (3)C30—H30B0.9601
C1—C61.379 (3)C30—H29E1.4193
C1—C21.409 (4)C31—C31i0.94 (2)
C2—C31.362 (5)C31—C32i1.053 (11)
C2—H20.9300C31—O9i1.459 (12)
C3—C41.365 (4)C31—C321.522 (9)
C3—H30.9300C31—H31A0.9601
C4—C51.374 (4)C31—H31B0.9602
C4—H40.9300C31—H31D1.3430
C5—C61.399 (4)C31—H32F1.5631
C5—H50.9300C32—C31i1.053 (11)
C6—C71.538 (3)C32—C32i1.29 (3)
C7—C141.524 (3)C32—H32A0.9600
C7—C81.527 (3)C32—H32B0.9600
C7—H70.9800C32—H32C0.9600
C8—C111.350 (3)C32—H31C1.4787
C8—C91.470 (3)C32—H32D0.9684
C10—H10A0.9600C32—H32E1.1995
C10—H10B0.9600O9'—C30'i0.807 (18)
C10—H10C0.9600O9'—O9'i1.39 (4)
C11—C121.501 (3)O9'—C30'1.418 (10)
C12—H12A0.9600O9'—C31'1.450 (10)
C12—H12B0.9600O9'—C31'i1.80 (3)
C12—H12C0.9600O9'—H30B1.4016
C13—C141.351 (3)O9'—H31A1.1583
C13—C181.505 (3)C29'—C29'i0.62 (4)
C14—C151.461 (3)C29'—C30'1.540 (10)
C16—C171.482 (4)C29'—C30'i1.66 (2)
C16—H16A0.9700C29'—H29A1.2151
C16—H16B0.9700C29'—H29B0.7914
C17—H17A0.9600C29'—H29C1.3759
C17—H17B0.9600C29'—H29D0.9600
C17—H17C0.9600C29'—H29E0.9599
C18—H18A0.9700C29'—H29F0.9599
C18—H18B0.9700C30'—O9'i0.807 (18)
C19—C201.496 (4)C30'—C30'i0.98 (4)
C19—H19A0.9700C30'—C29'i1.66 (2)
C19—H19B0.9700C30'—H30B1.4122
C20—H20A0.9700C30'—H30C0.9601
C20—H20B0.9700C30'—H30D0.9598
C21—C221.482 (4)C31'—C32'i0.78 (3)
C22—C271.369 (4)C31'—C31'i1.29 (5)
C22—C231.379 (4)C31'—C32'1.538 (10)
C23—C241.380 (4)C31'—O9'i1.80 (3)
C23—H230.9300C31'—H31A0.6737
C24—C251.372 (5)C31'—H31B1.5102
C24—H240.9300C31'—H31C0.9600
C25—C261.393 (4)C31'—H31D0.9600
C25—H250.9300C32'—C31'i0.78 (3)
C26—C271.379 (4)C32'—C32'i1.37 (6)
C26—H260.9300C32'—H32A1.3321
C27—C281.488 (4)C32'—H32C0.7079
O9—C30i1.264 (15)C32'—H32D0.9599
O9—O9i1.296 (15)C32'—H32E0.9601
O9—C301.441 (8)C32'—H32F0.9600
C9—O1—C10116.80 (19)O9—C31—H31A110.2
C15—O3—C16115.86 (19)C32—C31—H31A106.4
C18—O5—C19113.56 (18)C31i—C31—H31B148.3
C13—N1—C11122.8 (2)C32i—C31—H31B64.9
C13—N1—H1A114.9 (15)O9i—C31—H31B135.4
C11—N1—H1A120.5 (15)O9—C31—H31B110.8
C21—N2—C28111.9 (2)C32—C31—H31B113.3
C21—N2—C20125.5 (2)H31A—C31—H31B108.0
C28—N2—C20122.6 (2)C31i—C31—H31D107.3
C6—C1—C2121.2 (3)C32i—C31—H31D52.2
C6—C1—Cl1122.2 (2)O9i—C31—H31D100.9
C2—C1—Cl1116.6 (2)O9—C31—H31D153.2
C3—C2—C1119.8 (3)C32—C31—H31D83.2
C3—C2—H2120.1H31A—C31—H31D43.1
C1—C2—H2120.1H31B—C31—H31D85.3
C2—C3—C4120.0 (3)C31i—C31—H32F93.2
C2—C3—H3120.0C32i—C31—H32F53.1
C4—C3—H3120.0O9i—C31—H32F153.5
C3—C4—C5120.4 (3)O9—C31—H32F102.3
C3—C4—H4119.8C32—C31—H32F65.2
C5—C4—H4119.8H31A—C31—H32F147.3
C4—C5—C6121.7 (3)H31B—C31—H32F55.1
C4—C5—H5119.1H31D—C31—H32F104.5
C6—C5—H5119.1C31i—C32—C32i80.4 (13)
C1—C6—C5116.9 (3)C31i—C32—C3137.6 (11)
C1—C6—C7124.4 (2)C32i—C32—C3143.0 (7)
C5—C6—C7118.6 (2)C31i—C32—H32A138.4
C14—C7—C8109.92 (18)C32i—C32—H32A68.9
C14—C7—C6112.61 (18)C31—C32—H32A108.5
C8—C7—C6109.82 (18)C31i—C32—H32B79.6
C14—C7—H7108.1C32i—C32—H32B144.0
C8—C7—H7108.1C31—C32—H32B113.5
C6—C7—H7108.1H32A—C32—H32B109.5
C11—C8—C9120.2 (2)C31i—C32—H32C104.8
C11—C8—C7121.56 (19)C32i—C32—H32C104.5
C9—C8—C7118.1 (2)C31—C32—H32C106.4
O2—C9—O1121.8 (2)H32A—C32—H32C109.5
O2—C9—C8127.1 (2)H32B—C32—H32C109.5
O1—C9—C8111.1 (2)C31i—C32—H31C53.7
O1—C10—H10A109.5C32i—C32—H31C84.4
O1—C10—H10B109.5C31—C32—H31C64.6
H10A—C10—H10B109.5H32A—C32—H31C94.8
O1—C10—H10C109.5H32B—C32—H31C59.6
H10A—C10—H10C109.5H32C—C32—H31C155.7
H10B—C10—H10C109.5C31i—C32—H32D150.4
C8—C11—N1118.9 (2)C32i—C32—H32D84.9
C8—C11—C12127.9 (2)C31—C32—H32D121.5
N1—C11—C12113.1 (2)H32A—C32—H32D54.9
C11—C12—H12A109.5H32B—C32—H32D125.0
C11—C12—H12B109.5H32C—C32—H32D54.5
H12A—C12—H12B109.5H31C—C32—H32D149.8
C11—C12—H12C109.5C31i—C32—H32E68.6
H12A—C12—H12C109.5C32i—C32—H32E107.6
H12B—C12—H12C109.5C31—C32—H32E83.8
C14—C13—N1119.9 (2)H32A—C32—H32E146.6
C14—C13—C18126.0 (2)H32B—C32—H32E92.5
N1—C13—C18114.1 (2)H32C—C32—H32E37.7
C13—C14—C15119.1 (2)H31C—C32—H32E118.2
C13—C14—C7120.77 (19)H32D—C32—H32E92.0
C15—C14—C7120.2 (2)C30'i—O9'—O9'i75 (3)
O4—C15—O3121.6 (2)C30'i—O9'—C30'42 (2)
O4—C15—C14126.1 (2)O9'i—O9'—C30'33.4 (9)
O3—C15—C14112.3 (2)C30'i—O9'—C31'146 (4)
O3—C16—C17107.7 (2)O9'i—O9'—C31'78.8 (12)
O3—C16—H16A110.2C30'—O9'—C31'110.5 (10)
C17—C16—H16A110.2C30'i—O9'—C31'i125 (3)
O3—C16—H16B110.2O9'i—O9'—C31'i52.1 (11)
C17—C16—H16B110.2C30'—O9'—C31'i83.7 (17)
H16A—C16—H16B108.5C31'—O9'—C31'i45.1 (17)
C16—C17—H17A109.5C30'i—O9'—H30B40.8
C16—C17—H17B109.5O9'i—O9'—H30B82.6
H17A—C17—H17B109.5C30'—O9'—H30B60.1
C16—C17—H17C109.5C31'—O9'—H30B114.5
H17A—C17—H17C109.5C31'i—O9'—H30B130.1
H17B—C17—H17C109.5C30'i—O9'—H31A147.3
O5—C18—C13108.35 (18)O9'i—O9'—H31A103.3
O5—C18—H18A110.0C30'—O9'—H31A130.9
C13—C18—H18A110.0C31'—O9'—H31A27.1
O5—C18—H18B110.0C31'i—O9'—H31A70.9
C13—C18—H18B110.0H30B—O9'—H31A106.5
H18A—C18—H18B108.4C29'i—C29'—C30'90 (2)
O5—C19—C20107.5 (2)C29'i—C29'—C30'i67.7 (18)
O5—C19—H19A110.2C30'—C29'—C30'i35.4 (12)
C20—C19—H19A110.2C29'i—C29'—H29A54.3
O5—C19—H19B110.2C30'—C29'—H29A129.9
C20—C19—H19B110.2C30'i—C29'—H29A121.2
H19A—C19—H19B108.5C29'i—C29'—H29B151.4
N2—C20—C19112.3 (2)C30'—C29'—H29B118.1
N2—C20—H20A109.2C30'i—C29'—H29B138.0
C19—C20—H20A109.2H29A—C29'—H29B100.6
N2—C20—H20B109.2C29'i—C29'—H29C96.1
C19—C20—H20B109.2C30'—C29'—H29C76.3
H20A—C20—H20B107.9C30'i—C29'—H29C105.5
O6—C21—N2124.8 (3)H29A—C29'—H29C74.2
O6—C21—C22129.4 (3)H29B—C29'—H29C88.4
N2—C21—C22105.8 (2)C29'i—C29'—H29D120.2
C27—C22—C23121.6 (3)C30'—C29'—H29D111.1
C27—C22—C21108.6 (2)C30'i—C29'—H29D145.9
C23—C22—C21129.8 (3)H29A—C29'—H29D70.6
C22—C23—C24117.6 (3)H29B—C29'—H29D49.3
C22—C23—H23121.2H29C—C29'—H29D43.5
C24—C23—H23121.2C29'i—C29'—H29E18.3
C25—C24—C23121.0 (3)C30'—C29'—H29E108.5
C25—C24—H24119.5C30'i—C29'—H29E85.0
C23—C24—H24119.5H29A—C29'—H29E39.4
C24—C25—C26121.4 (3)H29B—C29'—H29E133.1
C24—C25—H25119.3H29C—C29'—H29E97.9
C26—C25—H25119.3H29D—C29'—H29E109.5
C27—C26—C25117.2 (3)C29'i—C29'—H29F115.0
C27—C26—H26121.4C30'—C29'—H29F108.8
C25—C26—H26121.4C30'i—C29'—H29F93.3
C22—C27—C26121.3 (3)H29A—C29'—H29F117.7
C22—C27—C28108.4 (3)H29B—C29'—H29F61.0
C26—C27—C28130.3 (3)H29C—C29'—H29F148.1
O7—C28—N2124.6 (3)H29D—C29'—H29F109.5
O7—C28—C27130.1 (3)H29E—C29'—H29F109.5
N2—C28—C27105.3 (2)O9'i—C30'—C30'i105 (2)
C30i—O9—O9i68.5 (8)O9'i—C30'—O9'71 (3)
C30i—O9—C3035.0 (10)C30'i—C30'—O9'33.4 (9)
O9i—O9—C3054.7 (8)O9'i—C30'—C29'172 (5)
C30i—O9—C31i119.3 (11)C30'i—C30'—C29'79.3 (12)
O9i—O9—C31i64.3 (6)O9'—C30'—C29'112.0 (10)
C30—O9—C31i118.9 (11)O9'i—C30'—C29'i165 (4)
C30i—O9—C31131.7 (11)C30'i—C30'—C29'i65.4 (13)
O9i—O9—C3163.3 (7)O9'—C30'—C29'i98.6 (18)
C30—O9—C31107.7 (7)C29'—C30'—C29'i22.0 (15)
C31i—O9—C3137.4 (9)O9'i—C30'—H30B109.0
C30i—O9—H30D66.4C30'i—C30'—H30B42.2
O9i—O9—H30D120.5O9'—C30'—H30B59.4
C30—O9—H30D99.7C29'—C30'—H30B78.2
C31i—O9—H30D108.9C29'i—C30'—H30B56.3
C31—O9—H30D144.5O9'i—C30'—H30C75.7
C29i—C29—C30i85.4 (12)C30'i—C30'—H30C114.7
C29i—C29—C3053.3 (7)O9'—C30'—H30C108.0
C30i—C29—C3033.1 (10)C29'—C30'—H30C108.9
C29i—C29—H29A71.1C29'i—C30'—H30C98.3
C30i—C29—H29A141.1H30B—C30'—H30C75.1
C30—C29—H29A112.6O9'i—C30'—H30D64.0
C29i—C29—H29B83.3C30'i—C30'—H30D131.0
C30i—C29—H29B97.6O9'—C30'—H30D111.2
C30—C29—H29B99.6C29'—C30'—H30D108.5
H29A—C29—H29B109.5C29'i—C30'—H30D130.5
C29i—C29—H29C165.4H30B—C30'—H30D170.4
C30i—C29—H29C85.9H30C—C30'—H30D108.1
C30—C29—H29C115.7C32'i—C31'—C31'i93 (4)
H29A—C29—H29C109.5C32'i—C31'—O9'155 (6)
H29B—C29—H29C109.5C31'i—C31'—O9'82.0 (18)
C29i—C29—H29D127.2C32'i—C31'—C32'63 (5)
C30i—C29—H29D120.1C31'i—C31'—C32'30.2 (12)
C30—C29—H29D143.5O9'—C31'—C32'110.5 (10)
H29A—C29—H29D98.7C32'i—C31'—O9'i141 (4)
H29B—C29—H29D50.4C31'i—C31'—O9'i52.8 (12)
H29C—C29—H29D67.4O9'—C31'—O9'i49.1 (12)
C29i—C29—H29E34.2C32'—C31'—O9'i81.0 (15)
C30i—C29—H29E96.7C32'i—C31'—H31A120.3
C30—C29—H29E65.4C31'i—C31'—H31A129.6
H29A—C29—H29E47.3O9'—C31'—H31A51.5
H29B—C29—H29E113.6C32'—C31'—H31A147.6
H29C—C29—H29E136.0O9'i—C31'—H31A97.3
H29D—C29—H29E139.9C32'i—C31'—H31B86.0
C29i—C29—H29F46.6C31'i—C31'—H31B63.6
C30i—C29—H29F81.1O9'—C31'—H31B70.1
C30—C29—H29F66.6C32'—C31'—H31B66.9
H29A—C29—H29F102.3O9'i—C31'—H31B92.1
H29B—C29—H29F39.3H31A—C31'—H31B80.9
H29C—C29—H29F142.7C32'i—C31'—H31C91.2
H29D—C29—H29F89.4C31'i—C31'—H31C109.2
H29E—C29—H29F80.4O9'—C31'—H31C113.3
C30i—C30—C29i93.4 (11)C32'—C31'—H31C105.2
C30i—C30—O9i84.2 (14)O9'i—C31'—H31C85.5
C29i—C30—O9i158.0 (19)H31A—C31'—H31C106.9
C30i—C30—O960.8 (12)H31B—C31'—H31C172.1
C29i—C30—O9139.5 (16)C32'i—C31'—H31D54.7
O9i—C30—O956.8 (7)C31'i—C31'—H31D130.3
C30i—C30—C2953.4 (7)O9'—C31'—H31D111.4
C29i—C30—C2941.3 (16)C32'—C31'—H31D108.0
O9i—C30—C29127.6 (13)O9'i—C31'—H31D160.3
O9—C30—C29111.1 (8)H31A—C31'—H31D65.6
C30i—C30—H30A154.4H31B—C31'—H31D76.3
C29i—C30—H30A75.0H31C—C31'—H31D108.1
O9i—C30—H30A114.9C31'i—C32'—C32'i87 (4)
O9—C30—H30A114.2C31'i—C32'—C31'57 (3)
C29—C30—H30A115.7C32'i—C32'—C31'30.2 (12)
C30i—C30—H30B97.1C31'i—C32'—H32A127.9
C29i—C30—H30B107.2C32'i—C32'—H32A45.8
O9i—C30—H30B51.7C31'—C32'—H32A73.3
O9—C30—H30B106.6C31'i—C32'—H32C112.1
C29—C30—H30B99.7C32'i—C32'—H32C135.9
H30A—C30—H30B108.1C31'—C32'—H32C140.0
C30i—C30—H29E89.7H32A—C32'—H32C95.5
C29i—C30—H29E23.9C31'i—C32'—H32D161.4
O9i—C30—H29E134.1C32'i—C32'—H32D87.2
O9—C30—H29E149.1C31'—C32'—H32D115.1
C29—C30—H29E38.1H32A—C32'—H32D41.9
H30A—C30—H29E88.3H32C—C32'—H32D61.8
H30B—C30—H29E84.3C31'i—C32'—H32E62.8
C31i—C31—C32i99.4 (13)C32'i—C32'—H32E132.1
C31i—C31—O9i72.0 (10)C31'—C32'—H32E108.0
C32i—C31—O9i149 (2)H32A—C32'—H32E128.4
C31i—C31—O970.5 (9)H32C—C32'—H32E49.4
C32i—C31—O9154 (2)H32D—C32'—H32E109.5
O9i—C31—O952.5 (6)C31'i—C32'—H32F89.1
C31i—C31—C3243.0 (7)C32'i—C32'—H32F106.0
C32i—C31—C3256.6 (17)C31'—C32'—H32F105.2
O9i—C31—C32111.3 (11)H32A—C32'—H32F120.1
O9—C31—C32108.0 (8)H32C—C32'—H32F113.3
C31i—C31—H31A100.5H32D—C32'—H32F109.5
C32i—C31—H31A95.1H32E—C32'—H32F109.5
O9i—C31—H31A58.9
C6—C1—C2—C3−0.2 (4)C26—C27—C28—N2179.3 (3)
Cl1—C1—C2—C3−179.1 (2)O9i—O9—C30—C30i−103 (3)
C1—C2—C3—C4−0.8 (5)C31i—O9—C30—C30i−101 (2)
C2—C3—C4—C50.7 (5)C31—O9—C30—C30i−140 (2)
C3—C4—C5—C60.4 (4)C30i—O9—C30—C29i−57 (2)
C2—C1—C6—C51.2 (4)O9i—O9—C30—C29i−160 (3)
Cl1—C1—C6—C5−179.89 (18)C31i—O9—C30—C29i−157 (2)
C2—C1—C6—C7−174.9 (2)C31—O9—C30—C29i164 (2)
Cl1—C1—C6—C74.0 (3)C30i—O9—C30—O9i103 (3)
C4—C5—C6—C1−1.3 (4)C31i—O9—C30—O9i2.6 (9)
C4—C5—C6—C7175.1 (2)C31—O9—C30—O9i−36.5 (9)
C1—C6—C7—C14−121.0 (2)C30i—O9—C30—C29−18.8 (15)
C5—C6—C7—C1462.9 (3)O9i—O9—C30—C29−122.0 (16)
C1—C6—C7—C8116.1 (2)C31i—O9—C30—C29−119.4 (14)
C5—C6—C7—C8−60.0 (3)C31—O9—C30—C29−158.5 (13)
C14—C7—C8—C11−23.4 (3)C29i—C29—C30—C30i−163 (4)
C6—C7—C8—C11101.1 (2)C30i—C29—C30—C29i163 (4)
C14—C7—C8—C9160.6 (2)C29i—C29—C30—O9i154 (2)
C6—C7—C8—C9−74.9 (3)C30i—C29—C30—O9i−43 (2)
C10—O1—C9—O2−3.0 (4)C29i—C29—C30—O9−143 (3)
C10—O1—C9—C8177.5 (2)C30i—C29—C30—O920.5 (19)
C11—C8—C9—O23.2 (4)C30i—O9—C31—C31i85.0 (19)
C7—C8—C9—O2179.2 (3)O9i—O9—C31—C31i81.9 (17)
C11—C8—C9—O1−177.4 (2)C30—O9—C31—C31i114.8 (18)
C7—C8—C9—O1−1.3 (3)C30i—O9—C31—C32i156 (4)
C9—C8—C11—N1−177.7 (2)O9i—O9—C31—C32i153 (4)
C7—C8—C11—N16.4 (3)C30—O9—C31—C32i−174 (4)
C9—C8—C11—C121.1 (4)C31i—O9—C31—C32i71 (4)
C7—C8—C11—C12−174.9 (2)C30i—O9—C31—O9i3.1 (11)
C13—N1—C11—C814.5 (3)C30—O9—C31—O9i32.9 (9)
C13—N1—C11—C12−164.5 (2)C31i—O9—C31—O9i−81.9 (17)
C11—N1—C13—C14−14.8 (3)C30i—O9—C31—C32106.5 (16)
C11—N1—C13—C18164.3 (2)O9i—O9—C31—C32103.3 (13)
N1—C13—C14—C15173.2 (2)C30—O9—C31—C32136.3 (14)
C18—C13—C14—C15−5.8 (4)C31i—O9—C31—C3221.5 (14)
N1—C13—C14—C7−5.8 (3)C32i—C31—C32—C31i173 (5)
C18—C13—C14—C7175.2 (2)O9i—C31—C32—C31i25 (2)
C8—C7—C14—C1323.0 (3)O9—C31—C32—C31i−30 (2)
C6—C7—C14—C13−99.8 (3)C31i—C31—C32—C32i−173 (5)
C8—C7—C14—C15−156.0 (2)O9i—C31—C32—C32i−148 (3)
C6—C7—C14—C1581.2 (3)O9—C31—C32—C32i156 (3)
C16—O3—C15—O4−3.7 (3)C30'i—O9'—C30'—O9'i−175 (11)
C16—O3—C15—C14176.5 (2)C31'—O9'—C30'—O9'i−20 (4)
C13—C14—C15—O44.5 (4)C31'i—O9'—C30'—O9'i17 (3)
C7—C14—C15—O4−176.5 (2)O9'i—O9'—C30'—C30'i175 (11)
C13—C14—C15—O3−175.8 (2)C31'—O9'—C30'—C30'i156 (7)
C7—C14—C15—O33.2 (3)C31'i—O9'—C30'—C30'i−168 (8)
C15—O3—C16—C17167.2 (2)C30'i—O9'—C30'—C29'12 (5)
C19—O5—C18—C13179.1 (2)O9'i—O9'—C30'—C29'−173 (6)
C14—C13—C18—O5176.8 (2)C31'—O9'—C30'—C29'168 (3)
N1—C13—C18—O5−2.2 (3)C31'i—O9'—C30'—C29'−155 (3)
C18—O5—C19—C20−178.6 (2)C30'i—O9'—C30'—C29'i−6 (5)
C21—N2—C20—C19−87.4 (3)O9'i—O9'—C30'—C29'i169 (5)
C28—N2—C20—C1989.6 (3)C31'—O9'—C30'—C29'i149 (2)
O5—C19—C20—N268.5 (3)C31'i—O9'—C30'—C29'i−174 (3)
C28—N2—C21—O6179.5 (3)C29'i—C29'—C30'—O9'i−170 (31)
C20—N2—C21—O6−3.3 (4)C30'i—C29'—C30'—O9'i−121 (34)
C28—N2—C21—C22−0.6 (3)C29'i—C29'—C30'—C30'i−49 (7)
C20—N2—C21—C22176.7 (2)C29'i—C29'—C30'—O9'−55 (6)
O6—C21—C22—C27179.6 (3)C30'i—C29'—C30'—O9'−7 (3)
N2—C21—C22—C27−0.4 (3)C30'i—C29'—C30'—C29'i49 (7)
O6—C21—C22—C230.1 (5)C30'i—O9'—C31'—C32'i167 (11)
N2—C21—C22—C23−179.8 (3)O9'i—O9'—C31'—C32'i126 (11)
C27—C22—C23—C24−0.1 (4)C30'—O9'—C31'—C32'i137 (10)
C21—C22—C23—C24179.3 (3)C31'i—O9'—C31'—C32'i79 (11)
C22—C23—C24—C25−0.3 (4)C30'i—O9'—C31'—C31'i87 (7)
C23—C24—C25—C260.9 (5)O9'i—O9'—C31'—C31'i47 (3)
C24—C25—C26—C27−1.1 (5)C30'—O9'—C31'—C31'i58 (4)
C23—C22—C27—C260.0 (4)C30'i—O9'—C31'—C32'98 (7)
C21—C22—C27—C26−179.5 (2)O9'i—O9'—C31'—C32'57 (2)
C23—C22—C27—C28−179.4 (2)C30'—O9'—C31'—C32'68 (3)
C21—C22—C27—C281.1 (3)C31'i—O9'—C31'—C32'10 (2)
C25—C26—C27—C220.6 (4)C30'i—O9'—C31'—O9'i41 (5)
C25—C26—C27—C28179.8 (3)C30'—O9'—C31'—O9'i11 (2)
C21—N2—C28—O7−177.4 (3)C31'i—O9'—C31'—O9'i−47 (3)
C20—N2—C28—O75.3 (4)C32'i—C31'—C32'—C31'i−174 (12)
C21—N2—C28—C271.2 (3)O9'—C31'—C32'—C31'i−20 (5)
C20—N2—C28—C27−176.1 (2)O9'i—C31'—C32'—C31'i19 (5)
C22—C27—C28—O7177.0 (3)C31'i—C31'—C32'—C32'i174 (12)
C26—C27—C28—O7−2.2 (5)O9'—C31'—C32'—C32'i154 (7)
C22—C27—C28—N2−1.4 (3)O9'i—C31'—C32'—C32'i−166 (7)
Symmetry code: (i) −x+1, y, −z+1/2.
 

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