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Beclomethasone dipropionate (BDP) is a long-acting inhaled corticosteroid, used for the treatment of asthma, and as an inhalation therapy with HFA-134a. The sample studied by X-ray crystallography was grown in a mixture of the aerosol propellant HFA-134a, C2H2F4, and 200-proof ethanol. The formula of the crystalline material is C28H37ClO7·2C2H6O·C2H2F4. In the crystal structure, disordered solvent occupies a channel which is perpendicular to the BDP mol­ecules. The latter are are stacked together by hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803021196/fl6051sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803021196/fl6051Isup2.hkl
Contains datablock I

CCDC reference: 226945

Key indicators

  • Single-crystal X-ray study
  • T = 170 K
  • Mean [sigma](C-C) = 0.003 Å
  • Some non-H atoms missing
  • R factor = 0.044
  • wR factor = 0.099
  • Data-to-parameter ratio = 21.5

checkCIF/PLATON results

No syntax errors found




Alert level A CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10 From the CIF: _cell_formula_units_Z 6 From the CIF: _chemical_formula_weight 715.20 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 28.00 336.31 H 1.01 37.00 37.30 O 16.00 7.00 111.99 Cl 35.45 1.00 35.45 F 19.00 0.00 0.00 Calculated formula weight 521.05 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 715.20 PLAT044_ALERT_1_A Calculated and Reported Dx Differ .............. ? PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 21.64 Perc.
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.07 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.96 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT413_ALERT_2_C Short Inter XH3 .. XHn H25C .. H27B = 2.11 Ang. PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure !
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:C34 H51 Cl1 F4 O9 Atom count from the _atom_site data: C28 H37 Cl1 O7 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 6 From the CIF: _chemical_formula_sum C34 H51 Cl F4 O9 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 204.00 168.00 36.00 H 306.00 222.00 84.00 Cl 6.00 6.00 0.00 F 24.00 0.00 24.00 O 54.00 42.00 12.00 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 27.01 From the CIF: _reflns_number_total 7130 Count of symmetry unique reflns 4019 Completeness (_total/calc) 177.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3111 Fraction of Friedel pairs measured 0.774 Are heavy atom types Z>Si present yes
4 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

(I) top
Crystal data top
C28H37ClO7·2C2H6O·C2H2F4Dx = 1.459 Mg m3
Mr = 715.20Melting point: 212 K
Trigonal, P3121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 31 2"Cell parameters from 8036 reflections
a = 13.4642 (3) Åθ = 2.2–21.6°
c = 31.1187 (15) ŵ = 0.20 mm1
V = 4885.5 (3) Å3T = 170 K
Z = 6Hexagonal block, colorless
F(000) = 22800.35 × 0.30 × 0.30 mm
Data collection top
CCD area detector -I k
diffractometer
7130 independent reflections
Radiation source: fine-focus sealed tube6429 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.058
phi and ω scansθmax = 27.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 1717
Tmin = 0.934, Tmax = 0.943k = 1717
59064 measured reflectionsl = 3939
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.044H-atom parameters constrained
wR(F2) = 0.099 w = 1/[σ2(Fo2) + (0.0537P)2 + 0.7749P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
7130 reflectionsΔρmax = 0.44 e Å3
331 parametersΔρmin = 0.23 e Å3
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.08 (5)
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
Cl10.53445 (4)0.42073 (4)0.039377 (14)0.02996 (11)
O10.81840 (11)0.49657 (12)0.10148 (4)0.0296 (3)
H1B0.88540.53510.09180.044*
O20.61194 (12)0.02823 (11)0.05001 (4)0.0302 (3)
O30.64126 (11)0.18833 (10)0.01671 (4)0.0237 (3)
O40.81678 (13)0.10357 (12)0.03823 (5)0.0380 (3)
O50.96831 (12)0.23347 (14)0.02055 (5)0.0405 (4)
O61.01523 (12)0.35777 (13)0.03365 (5)0.0407 (4)
O70.43744 (14)0.68576 (15)0.11619 (6)0.0512 (4)
C10.65903 (17)0.61856 (17)0.10410 (6)0.0310 (4)
H1A0.73600.65440.09420.037*
C20.60576 (19)0.67904 (18)0.10262 (7)0.0368 (5)
H2A0.64610.75600.09260.044*
C30.48580 (19)0.62932 (19)0.11614 (7)0.0355 (5)
C40.42812 (17)0.51015 (19)0.12969 (6)0.0322 (4)
H4A0.34960.47500.13770.039*
C50.47976 (17)0.44701 (17)0.13150 (6)0.0284 (4)
C60.60621 (16)0.49760 (16)0.12034 (6)0.0266 (4)
C70.66879 (17)0.50536 (18)0.16355 (6)0.0312 (4)
H7A0.65060.54780.18470.047*
H7B0.75180.54530.15870.047*
H7C0.64320.42790.17430.047*
C80.61590 (16)0.41698 (16)0.08635 (6)0.0228 (4)
C90.55920 (15)0.29235 (16)0.10232 (6)0.0236 (4)
H9A0.60240.29170.12830.028*
C100.43440 (16)0.24558 (17)0.11586 (6)0.0303 (4)
H10A0.40580.17010.12990.036*
H10B0.38720.23380.08990.036*
C110.41985 (17)0.32581 (17)0.14677 (6)0.0324 (4)
H11A0.33710.29900.15020.039*
H11B0.45050.32240.17530.039*
C120.73849 (15)0.46217 (15)0.06692 (6)0.0239 (4)
H12A0.75790.53210.04960.029*
C130.74733 (16)0.37566 (15)0.03691 (6)0.0247 (4)
H13A0.70820.37160.00950.030*
H13B0.82920.40390.03040.030*
C140.69437 (16)0.25481 (15)0.05611 (5)0.0232 (4)
C150.76480 (16)0.25017 (17)0.09427 (6)0.0279 (4)
H15A0.76080.29550.11820.042*
H15B0.84490.28170.08550.042*
H15C0.73350.17040.10350.042*
C160.56923 (15)0.21493 (15)0.06870 (6)0.0230 (4)
H16A0.52980.21960.04220.028*
C170.51940 (17)0.08795 (16)0.07884 (6)0.0277 (4)
H17A0.43450.04700.07850.033*
H17B0.54570.07720.10730.033*
C180.56708 (17)0.04541 (16)0.04205 (6)0.0275 (4)
H18A0.50760.01640.01890.033*
C190.5807 (2)0.05621 (18)0.05541 (7)0.0371 (5)
H19A0.50630.11970.06460.056*
H19B0.63540.03340.07920.056*
H19C0.60920.08070.03100.056*
C200.67328 (16)0.15602 (15)0.02347 (5)0.0240 (4)
C210.78347 (17)0.15279 (16)0.01509 (6)0.0298 (4)
C220.85919 (17)0.2259 (2)0.02236 (6)0.0354 (5)
H22A0.82140.19100.05000.042*
H22B0.86910.30380.02080.042*
C231.03759 (18)0.29956 (18)0.01143 (7)0.0358 (5)
C241.1422 (2)0.2878 (2)0.01365 (9)0.0538 (7)
H24A1.11730.20580.01800.065*
H24B1.18170.31080.01450.065*
C251.2247 (3)0.3535 (4)0.04690 (12)0.0927 (12)
H25A1.29320.34620.04350.139*
H25B1.19060.32430.07520.139*
H25C1.24620.43440.04450.139*
C260.61266 (15)0.11770 (15)0.05082 (6)0.0248 (4)
C270.5896 (2)0.17061 (17)0.08875 (6)0.0357 (5)
H27A0.66140.24100.09680.043*
H27B0.53300.19370.08050.043*
C280.5451 (2)0.0937 (2)0.12710 (7)0.0528 (7)
H28A0.53250.13440.15070.079*
H28B0.47260.02490.11980.079*
H28C0.60120.07160.13600.079*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.0324 (3)0.0333 (2)0.0260 (2)0.0178 (2)0.00542 (19)0.00066 (19)
O10.0196 (6)0.0335 (8)0.0302 (7)0.0091 (6)0.0011 (5)0.0094 (6)
O20.0360 (8)0.0232 (7)0.0297 (7)0.0137 (6)0.0004 (6)0.0037 (5)
O30.0307 (7)0.0219 (6)0.0170 (6)0.0121 (5)0.0009 (5)0.0013 (5)
O40.0391 (8)0.0364 (8)0.0458 (8)0.0243 (7)0.0030 (7)0.0010 (7)
O50.0316 (8)0.0483 (9)0.0429 (9)0.0208 (7)0.0053 (7)0.0094 (7)
O60.0315 (8)0.0410 (9)0.0496 (9)0.0181 (7)0.0002 (7)0.0076 (7)
O70.0477 (10)0.0499 (10)0.0715 (11)0.0361 (9)0.0064 (9)0.0108 (9)
C10.0289 (10)0.0279 (10)0.0341 (11)0.0125 (8)0.0038 (8)0.0021 (8)
C20.0416 (12)0.0300 (11)0.0412 (12)0.0196 (10)0.0031 (10)0.0022 (9)
C30.0407 (12)0.0425 (12)0.0351 (11)0.0296 (10)0.0080 (9)0.0130 (9)
C40.0251 (10)0.0437 (12)0.0319 (10)0.0202 (9)0.0022 (8)0.0088 (9)
C50.0274 (10)0.0355 (11)0.0215 (9)0.0151 (9)0.0003 (8)0.0046 (8)
C60.0263 (9)0.0281 (10)0.0269 (10)0.0148 (8)0.0015 (8)0.0027 (8)
C70.0311 (10)0.0410 (12)0.0256 (10)0.0211 (9)0.0019 (8)0.0092 (8)
C80.0239 (9)0.0283 (10)0.0190 (9)0.0152 (8)0.0031 (7)0.0024 (7)
C90.0227 (9)0.0245 (9)0.0227 (9)0.0112 (8)0.0007 (7)0.0009 (7)
C100.0274 (10)0.0295 (10)0.0301 (10)0.0113 (8)0.0047 (8)0.0018 (8)
C110.0283 (10)0.0385 (11)0.0317 (10)0.0178 (9)0.0067 (8)0.0026 (9)
C120.0226 (9)0.0215 (9)0.0237 (9)0.0081 (7)0.0022 (7)0.0001 (7)
C130.0226 (9)0.0230 (9)0.0241 (9)0.0080 (8)0.0046 (7)0.0014 (7)
C140.0262 (9)0.0218 (9)0.0186 (8)0.0098 (8)0.0003 (7)0.0006 (7)
C150.0277 (10)0.0331 (10)0.0246 (9)0.0164 (8)0.0005 (8)0.0022 (8)
C160.0220 (9)0.0218 (9)0.0204 (9)0.0074 (8)0.0024 (7)0.0011 (7)
C170.0299 (10)0.0269 (10)0.0232 (9)0.0120 (8)0.0046 (8)0.0026 (8)
C180.0320 (10)0.0218 (9)0.0262 (10)0.0114 (8)0.0000 (8)0.0003 (7)
C190.0443 (12)0.0274 (11)0.0375 (11)0.0164 (10)0.0070 (9)0.0065 (9)
C200.0275 (9)0.0223 (9)0.0212 (9)0.0116 (8)0.0004 (7)0.0000 (7)
C210.0337 (11)0.0223 (10)0.0313 (10)0.0124 (9)0.0013 (8)0.0067 (8)
C220.0251 (10)0.0439 (12)0.0334 (11)0.0143 (9)0.0015 (8)0.0047 (9)
C230.0291 (11)0.0361 (12)0.0401 (12)0.0147 (9)0.0071 (9)0.0064 (10)
C240.0392 (13)0.0670 (17)0.0652 (17)0.0340 (13)0.0047 (12)0.0082 (14)
C250.070 (2)0.129 (3)0.104 (3)0.068 (2)0.020 (2)0.034 (3)
C260.0227 (9)0.0211 (9)0.0230 (9)0.0052 (8)0.0020 (7)0.0008 (7)
C270.0518 (13)0.0311 (11)0.0236 (10)0.0203 (10)0.0011 (9)0.0011 (8)
C280.0758 (18)0.0425 (13)0.0235 (10)0.0171 (13)0.0094 (11)0.0007 (9)
Geometric parameters (Å, º) top
Cl1—C81.8430 (17)C13—C141.534 (2)
O1—C121.425 (2)C13—H13A0.9900
O1—H1B0.8400C13—H13B0.9900
O2—C261.200 (2)C14—C151.540 (2)
O3—C261.347 (2)C14—C161.542 (3)
O3—C201.458 (2)C14—C201.582 (2)
O4—C211.207 (2)C15—H15A0.9800
O5—C231.350 (3)C15—H15B0.9800
O5—C221.422 (2)C15—H15C0.9800
O6—C231.191 (2)C16—C171.525 (3)
O7—C31.223 (3)C16—H16A1.0000
C1—C21.328 (3)C17—C181.555 (3)
C1—C61.502 (3)C17—H17A0.9900
C1—H1A0.9500C17—H17B0.9900
C2—C31.467 (3)C18—C191.526 (3)
C2—H2A0.9500C18—C201.571 (3)
C3—C41.452 (3)C18—H18A1.0000
C4—C51.342 (3)C19—H19A0.9800
C4—H4A0.9500C19—H19B0.9800
C5—C111.491 (3)C19—H19C0.9800
C5—C61.524 (3)C20—C211.528 (3)
C6—C71.562 (3)C21—C221.537 (3)
C6—C81.567 (3)C22—H22A0.9900
C7—H7A0.9800C22—H22B0.9900
C7—H7B0.9800C23—C241.496 (3)
C7—H7C0.9800C24—C251.451 (4)
C8—C91.538 (3)C24—H24A0.9900
C8—C121.567 (3)C24—H24B0.9900
C9—C101.530 (3)C25—H25A0.9800
C9—C161.530 (3)C25—H25B0.9800
C9—H9A1.0000C25—H25C0.9800
C10—C111.530 (3)C26—C271.490 (3)
C10—H10A0.9900C27—C281.495 (3)
C10—H10B0.9900C27—H27A0.9900
C11—H11A0.9900C27—H27B0.9900
C11—H11B0.9900C28—H28A0.9800
C12—C131.543 (2)C28—H28B0.9800
C12—H12A1.0000C28—H28C0.9800
C12—O1—H1B109.5H15A—C15—H15B109.5
C26—O3—C20119.21 (13)C14—C15—H15C109.5
C23—O5—C22115.15 (16)H15A—C15—H15C109.5
C2—C1—C6124.64 (18)H15B—C15—H15C109.5
C2—C1—H1A117.7C17—C16—C9118.88 (15)
C6—C1—H1A117.7C17—C16—C14103.57 (15)
C1—C2—C3121.28 (19)C9—C16—C14112.96 (14)
C1—C2—H2A119.4C17—C16—H16A106.9
C3—C2—H2A119.4C9—C16—H16A106.9
O7—C3—C4122.0 (2)C14—C16—H16A106.9
O7—C3—C2121.6 (2)C16—C17—C18103.26 (14)
C4—C3—C2116.48 (17)C16—C17—H17A111.1
C5—C4—C3123.50 (18)C18—C17—H17A111.1
C5—C4—H4A118.3C16—C17—H17B111.1
C3—C4—H4A118.3C18—C17—H17B111.1
C4—C5—C11122.60 (18)H17A—C17—H17B109.1
C4—C5—C6121.61 (18)C19—C18—C17112.74 (16)
C11—C5—C6115.71 (16)C19—C18—C20119.31 (17)
C1—C6—C5112.26 (16)C17—C18—C20105.64 (14)
C1—C6—C7105.66 (16)C19—C18—H18A106.1
C5—C6—C7106.16 (15)C17—C18—H18A106.1
C1—C6—C8111.45 (15)C20—C18—H18A106.1
C5—C6—C8107.79 (15)C18—C19—H19A109.5
C7—C6—C8113.48 (15)C18—C19—H19B109.5
C6—C7—H7A109.5H19A—C19—H19B109.5
C6—C7—H7B109.5C18—C19—H19C109.5
H7A—C7—H7B109.5H19A—C19—H19C109.5
C6—C7—H7C109.5H19B—C19—H19C109.5
H7A—C7—H7C109.5O3—C20—C21107.35 (14)
H7B—C7—H7C109.5O3—C20—C18109.49 (14)
C9—C8—C12113.60 (14)C21—C20—C18118.19 (16)
C9—C8—C6111.70 (14)O3—C20—C14104.78 (13)
C12—C8—C6115.32 (15)C21—C20—C14111.39 (15)
C9—C8—Cl1107.98 (12)C18—C20—C14104.86 (14)
C12—C8—Cl1102.07 (11)O4—C21—C20123.13 (18)
C6—C8—Cl1105.05 (12)O4—C21—C22119.64 (18)
C10—C9—C16111.16 (15)C20—C21—C22116.97 (17)
C10—C9—C8112.47 (15)O5—C22—C21110.26 (17)
C16—C9—C8110.95 (14)O5—C22—H22A109.6
C10—C9—H9A107.3C21—C22—H22A109.6
C16—C9—H9A107.3O5—C22—H22B109.6
C8—C9—H9A107.3C21—C22—H22B109.6
C9—C10—C11112.61 (16)H22A—C22—H22B108.1
C9—C10—H10A109.1O6—C23—O5122.89 (19)
C11—C10—H10A109.1O6—C23—C24127.1 (2)
C9—C10—H10B109.1O5—C23—C24110.0 (2)
C11—C10—H10B109.1C25—C24—C23116.3 (2)
H10A—C10—H10B107.8C25—C24—H24A108.2
C5—C11—C10112.47 (16)C23—C24—H24A108.2
C5—C11—H11A109.1C25—C24—H24B108.2
C10—C11—H11A109.1C23—C24—H24B108.2
C5—C11—H11B109.1H24A—C24—H24B107.4
C10—C11—H11B109.1C24—C25—H25A109.5
H11A—C11—H11B107.8C24—C25—H25B109.5
O1—C12—C13111.79 (15)H25A—C25—H25B109.5
O1—C12—C8108.23 (13)C24—C25—H25C109.5
C13—C12—C8113.83 (15)H25A—C25—H25C109.5
O1—C12—H12A107.6H25B—C25—H25C109.5
C13—C12—H12A107.6O2—C26—O3123.25 (17)
C8—C12—H12A107.6O2—C26—C27126.70 (17)
C14—C13—C12113.25 (14)O3—C26—C27109.96 (15)
C14—C13—H13A108.9C26—C27—C28114.11 (17)
C12—C13—H13A108.9C26—C27—H27A108.7
C14—C13—H13B108.9C28—C27—H27A108.7
C12—C13—H13B108.9C26—C27—H27B108.7
H13A—C13—H13B107.7C28—C27—H27B108.7
C13—C14—C15111.97 (15)H27A—C27—H27B107.6
C13—C14—C16108.41 (14)C27—C28—H28A109.5
C15—C14—C16112.20 (14)C27—C28—H28B109.5
C13—C14—C20115.77 (14)H28A—C28—H28B109.5
C15—C14—C20108.43 (14)C27—C28—H28C109.5
C16—C14—C2099.49 (14)H28A—C28—H28C109.5
C14—C15—H15A109.5H28B—C28—H28C109.5
C14—C15—H15B109.5
C6—C1—C2—C31.8 (3)C8—C9—C16—C17179.19 (15)
C1—C2—C3—O7177.6 (2)C10—C9—C16—C14176.52 (15)
C1—C2—C3—C42.0 (3)C8—C9—C16—C1457.5 (2)
O7—C3—C4—C5177.5 (2)C13—C14—C16—C17169.33 (14)
C2—C3—C4—C52.1 (3)C15—C14—C16—C1766.50 (18)
C3—C4—C5—C11178.10 (18)C20—C14—C16—C1747.99 (16)
C3—C4—C5—C61.6 (3)C13—C14—C16—C960.74 (18)
C2—C1—C6—C55.0 (3)C15—C14—C16—C963.4 (2)
C2—C1—C6—C7110.2 (2)C20—C14—C16—C9177.92 (14)
C2—C1—C6—C8126.1 (2)C9—C16—C17—C18169.15 (16)
C4—C5—C6—C14.9 (3)C14—C16—C17—C1842.89 (18)
C11—C5—C6—C1178.39 (16)C16—C17—C18—C19151.64 (17)
C4—C5—C6—C7110.1 (2)C16—C17—C18—C2019.69 (19)
C11—C5—C6—C766.6 (2)C26—O3—C20—C2164.30 (19)
C4—C5—C6—C8128.00 (19)C26—O3—C20—C1865.17 (19)
C11—C5—C6—C855.3 (2)C26—O3—C20—C14177.17 (14)
C1—C6—C8—C9178.53 (15)C19—C18—C20—O3129.58 (17)
C5—C6—C8—C954.92 (18)C17—C18—C20—O3102.29 (16)
C7—C6—C8—C962.3 (2)C19—C18—C20—C216.3 (2)
C1—C6—C8—C1249.8 (2)C17—C18—C20—C21134.43 (17)
C5—C6—C8—C12173.40 (15)C19—C18—C20—C14118.47 (18)
C7—C6—C8—C1269.3 (2)C17—C18—C20—C149.66 (18)
C1—C6—C8—Cl161.72 (17)C13—C14—C20—O335.2 (2)
C5—C6—C8—Cl161.89 (16)C15—C14—C20—O3162.00 (14)
C7—C6—C8—Cl1179.15 (13)C16—C14—C20—O380.65 (15)
C12—C8—C9—C10172.82 (14)C13—C14—C20—C2180.54 (19)
C6—C8—C9—C1054.64 (19)C15—C14—C20—C2146.2 (2)
Cl1—C8—C9—C1060.38 (17)C16—C14—C20—C21163.59 (15)
C12—C8—C9—C1647.61 (19)C13—C14—C20—C18150.50 (16)
C6—C8—C9—C16179.85 (14)C15—C14—C20—C1882.72 (17)
Cl1—C8—C9—C1664.83 (16)C16—C14—C20—C1834.63 (16)
C16—C9—C10—C11175.38 (16)O3—C20—C21—O4161.75 (17)
C8—C9—C10—C1150.3 (2)C18—C20—C21—O437.4 (3)
C4—C5—C11—C10130.4 (2)C14—C20—C21—O484.1 (2)
C6—C5—C11—C1052.9 (2)O3—C20—C21—C2224.2 (2)
C9—C10—C11—C548.3 (2)C18—C20—C21—C22148.51 (16)
C9—C8—C12—O181.26 (17)C14—C20—C21—C2290.00 (19)
C6—C8—C12—O149.51 (19)C23—O5—C22—C2171.8 (2)
Cl1—C8—C12—O1162.77 (12)O4—C21—C22—O56.6 (3)
C9—C8—C12—C1343.7 (2)C20—C21—C22—O5167.73 (16)
C6—C8—C12—C13174.46 (15)C22—O5—C23—O68.1 (3)
Cl1—C8—C12—C1372.28 (16)C22—O5—C23—C24172.28 (19)
O1—C12—C13—C1475.01 (19)O6—C23—C24—C250.8 (4)
C8—C12—C13—C1448.0 (2)O5—C23—C24—C25179.5 (3)
C12—C13—C14—C1569.2 (2)C20—O3—C26—O20.1 (3)
C12—C13—C14—C1655.09 (19)C20—O3—C26—C27176.86 (15)
C12—C13—C14—C20165.79 (15)O2—C26—C27—C289.3 (3)
C10—C9—C16—C1754.9 (2)O3—C26—C27—C28173.92 (19)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1B···O2i0.842.112.9276 (18)163
Symmetry code: (i) y+1, x, z.
 

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