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The title compound, [Zn(C15H21O3)2(C3H6OS)2], is a powerful charge-control agent used widely for toners in electrophotography. This ZnII complex has no molecular symmetry and possesses a deformed tetra­hedral coordination geometry. Two 3,5-di-tert-but­yl-2-hydroxy­benzoate ligands serve as monodentate ligands, while two dimeth­yl sulfoxide mol­ecules are coordinated to the Zn atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805007397/ob6486sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805007397/ob6486Isup2.hkl
Contains datablock I

CCDC reference: 270499

Key indicators

  • Single-crystal X-ray study
  • T = 93 K
  • Mean [sigma](C-C) = 0.018 Å
  • Disorder in main residue
  • R factor = 0.058
  • wR factor = 0.170
  • Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 15 Perc.
Author Response: The single crystal used for analysis was extremely small (0.1x0.08x0.02 mm3). In spite of the long-time exposure, the ratio could not be improved.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.88
Author Response: A two-dimentional detector (IP) was used in combination with Cu-target as radation.

Alert level B GOODF01_ALERT_2_B The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00 Goodness of fit given = 0.472 REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 68.20 From the CIF: _diffrn_reflns_theta_full 68.20 From the CIF: _reflns_number_total 6152 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7029 Completeness (_total/calc) 87.52% RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.175 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.17 PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.88 PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 7 PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 18
Alert level C CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.20 PLAT086_ALERT_2_C Unsatisfactory S Value (Too Low or Not Given) .. 0.47 PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3 - C4 ... 1.38 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 19
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.199 Tmax scaled 0.956 Tmin scaled 0.743 REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 68.20 From the CIF: _reflns_number_total 6152 From the CIF: _diffrn_reflns_limit_ max hkl 17. 15. 21. From the CIF: _diffrn_reflns_limit_ min hkl -17. -15. -23. TEST1: Expected hkl limits for theta max Calculated maximum hkl 20. 15. 23. Calculated minimum hkl -20. -15. -23.
2 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: TEXSAN; molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: TEXSAN.

Bis[3,5-di-tert-butyl-2-hydroxybenzoato-κO]bis(dimethyl sulfoxide-κO)zinc(II) top
Crystal data top
[Zn(C15H21O3)2(C2H6OS)2]F(000) = 1536.0
Mr = 718.29Dx = 1.245 Mg m3
Monoclinic, P21/aCu Kα radiation, λ = 1.5418 Å
Hall symbol: -P 2yabCell parameters from 11185 reflections
a = 16.688 (4) Åθ = 3.0–67.9°
b = 12.946 (3) ŵ = 2.27 mm1
c = 19.178 (4) ÅT = 93 K
β = 111.97 (2)°Platelet, colourless
V = 3842.4 (16) Å30.10 × 0.08 × 0.02 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID imaging plate
diffractometer
944 reflections with F2 > 2σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.175
48 frames, Δ ω = 15° scansθmax = 68.2°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1717
Tmin = 0.743, Tmax = 0.956k = 1515
24925 measured reflectionsl = 2321
6152 independent reflections
Refinement top
Refinement on F2H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.058 w = 1/{[σ2(Fo2) + 2Fc2)/3]2}
wR(F2) = 0.170(Δ/σ)max = 0.003
S = 0.47Δρmax = 0.62 e Å3
6152 reflectionsΔρmin = 0.40 e Å3
399 parameters
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.08349 (9)0.2444 (1)0.50940 (8)0.0588 (5)
S10.0444 (2)0.1178 (3)0.5560 (2)0.069 (1)
S20.1481 (2)0.4590 (2)0.5567 (2)0.063 (1)
O10.1604 (6)0.2541 (9)0.7952 (5)0.048 (3)*0.65
O1A0.315 (1)0.105 (1)0.667 (1)0.044 (4)*0.35
O20.1046 (5)0.2648 (6)0.6576 (4)0.068 (3)
O30.1777 (5)0.1848 (6)0.5954 (4)0.073 (3)
O40.0747 (5)0.0729 (6)0.3068 (4)0.067 (3)
O50.2008 (4)0.3036 (6)0.4539 (4)0.068 (3)
O60.0913 (5)0.1929 (5)0.4147 (4)0.059 (3)
O70.0676 (5)0.3959 (5)0.5109 (4)0.061 (3)
O80.0334 (4)0.1929 (5)0.4984 (4)0.064 (3)
C10.1661 (7)0.2093 (9)0.6562 (7)0.050 (4)
C20.2370 (8)0.1765 (8)0.7283 (7)0.056 (4)
C30.3088 (8)0.1187 (8)0.7283 (7)0.048 (4)
C40.3731 (9)0.0846 (10)0.7935 (7)0.062 (5)
C50.3614 (7)0.1073 (9)0.8618 (7)0.064 (4)
C60.2902 (8)0.1625 (8)0.8666 (7)0.058 (4)
C70.2267 (7)0.1961 (8)0.7982 (7)0.057 (4)
C80.4539 (9)0.023 (1)0.7987 (7)0.087 (6)
C90.449 (1)0.091 (1)0.8305 (9)0.059 (4)*0.65
C9A0.430 (3)0.056 (4)0.740 (3)0.114 (2)*0.35
C100.536 (1)0.077 (2)0.838 (1)0.088 (4)*0.65
C10A0.526 (2)0.038 (3)0.883 (2)0.076 (3)*0.35
C110.451 (1)0.001 (2)0.715 (1)0.085 (4)*0.65
C11A0.502 (2)0.106 (3)0.760 (2)0.073 (3)*0.35
C120.2772 (9)0.183 (1)0.9436 (6)0.085 (5)
C130.355 (1)0.133 (2)1.007 (1)0.085 (4)*0.65
C13A0.279 (2)0.082 (3)0.986 (2)0.076 (3)*0.35
C140.283 (1)0.304 (2)0.955 (1)0.073 (4)*0.65
C14A0.357 (2)0.237 (3)1.001 (2)0.078 (3)*0.35
C150.190 (1)0.137 (1)0.9390 (10)0.075 (4)*0.65
C15A0.191 (2)0.247 (3)0.934 (2)0.075 (3)*0.35
C160.1566 (8)0.241 (1)0.4074 (6)0.057 (4)
C170.1768 (7)0.2115 (9)0.3404 (7)0.060 (5)
C180.2383 (7)0.2704 (9)0.3266 (5)0.051 (4)
C190.2578 (7)0.255 (1)0.2628 (6)0.056 (4)
C200.2135 (8)0.174 (1)0.2139 (7)0.064 (5)
C210.1509 (9)0.1125 (10)0.2235 (7)0.062 (5)
C220.1332 (7)0.1328 (9)0.2911 (7)0.055 (5)
C230.3254 (8)0.3134 (10)0.2417 (7)0.061 (5)
C240.3661 (8)0.4003 (10)0.2979 (7)0.077 (5)
C250.3972 (7)0.2442 (10)0.2419 (5)0.067 (4)
C260.2827 (7)0.3662 (9)0.1662 (8)0.080 (5)
C270.1017 (9)0.026 (1)0.1693 (7)0.069 (5)
C280.0052 (9)0.044 (1)0.1397 (7)0.093 (6)
C290.1278 (10)0.081 (1)0.2049 (7)0.098 (6)
C300.1267 (8)0.0306 (9)0.0989 (7)0.090 (5)
C310.0988 (7)0.1885 (9)0.6056 (6)0.076 (5)
C320.1322 (7)0.0389 (8)0.5015 (7)0.069 (5)
C330.1177 (7)0.5225 (8)0.6260 (6)0.066 (4)
C340.1434 (7)0.5670 (9)0.4969 (6)0.069 (5)
H30.31290.10260.68140.0575*0.65
H50.40430.08380.90740.0773*
H70.17700.23170.79840.0679*0.35
H9a0.39720.12400.79920.0706*0.65
H9b0.49730.13070.83050.0706*0.65
H9c0.45040.08650.88030.0706*0.65
H10a0.58290.03360.83980.1053*0.65
H10b0.53790.13870.81130.1053*0.65
H10c0.54120.09410.88740.1053*0.65
H11a0.39900.03590.68640.1021*0.65
H11b0.45470.06140.69020.1021*0.65
H11c0.49900.04420.71810.1021*0.65
H13a0.35650.06080.99730.1021*0.65
H13b0.40730.16361.00760.1021*0.65
H13c0.35000.14291.05380.1021*0.65
H14a0.33750.32780.95750.0874*0.65
H14b0.23850.33620.91410.0874*0.65
H14c0.27540.32071.00060.0874*0.65
H15a0.18270.14900.98510.0898*0.65
H15b0.14450.16930.89910.0898*0.65
H15c0.18960.06500.92980.0898*0.65
H9Aa0.40020.11070.75330.1368*0.35
H9Ab0.39280.02680.69350.1368*0.35
H9Ac0.48020.08260.73450.1368*0.35
H10Aa0.51140.00450.91740.0914*0.35
H10Ab0.58130.01770.88400.0914*0.35
H10Ac0.52800.10790.89810.0914*0.35
H11Aa0.54940.07350.75380.0874*0.35
H11Ab0.46160.12860.71310.0874*0.35
H11Ac0.52190.16430.79280.0874*0.35
H13Aa0.27340.09781.03290.0911*0.35
H13Ab0.23200.03950.95710.0911*0.35
H13Ac0.33170.04730.99560.0911*0.35
H14Aa0.40670.19591.00910.0939*0.35
H14Ab0.36440.30240.98110.0939*0.35
H14Ac0.34880.24691.04660.0939*0.35
H15Aa0.19040.26250.98260.0905*0.35
H15Ab0.18940.30900.90780.0905*0.35
H15Ac0.14130.20630.90720.0905*0.35
H180.26800.32280.36140.0607*
H200.22820.16040.17140.0768*
H24a0.39190.37210.34700.0928*
H24b0.32270.44850.29680.0928*
H24c0.40890.43420.28480.0928*
H25a0.43860.28330.23020.0806*
H25b0.37460.19140.20530.0806*
H25c0.42380.21370.29020.0806*
H26a0.24040.41340.16880.0963*
H26b0.32510.40240.15390.0963*
H26c0.25600.31580.12870.0963*
H28a0.00810.10660.11170.1117*
H28b0.01360.04890.18070.1117*
H28c0.02340.01180.10810.1117*
H29a0.18770.09120.21640.1179*
H29b0.11620.08470.24970.1179*
H29c0.09550.13210.17060.1179*
H30a0.10970.09520.07440.1078*
H30b0.18740.02260.11400.1078*
H30c0.09810.02360.06540.1078*
H31a0.06440.24580.63040.0911*
H31b0.15290.21240.57100.0911*
H31c0.10790.14470.64170.0911*
H32a0.18200.08070.47830.0829*
H32b0.14370.01070.53300.0829*
H32c0.11810.00450.46380.0829*
H33a0.16410.56450.65680.0792*
H33b0.06840.56450.60170.0792*
H33c0.10440.47230.65620.0792*
H34a0.19120.61140.52100.0833*
H34b0.09110.60390.48730.0833*
H34c0.14550.54310.45080.0833*
H1O0.11910.27510.74800.0576*0.65
H1O'0.27080.12850.62200.0532*0.35
H4O0.06290.08570.35080.0798*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.064 (1)0.060 (1)0.0580 (10)0.002 (1)0.0290 (8)0.000 (1)
S10.070 (2)0.072 (2)0.072 (2)0.003 (2)0.035 (2)0.003 (2)
S20.058 (2)0.064 (2)0.071 (2)0.001 (2)0.029 (2)0.000 (2)
O20.067 (6)0.056 (6)0.079 (6)0.029 (5)0.025 (5)0.008 (5)
O30.083 (6)0.084 (6)0.062 (6)0.031 (5)0.038 (5)0.020 (5)
O40.064 (6)0.063 (6)0.074 (6)0.006 (5)0.026 (5)0.001 (5)
O50.049 (5)0.093 (7)0.066 (6)0.028 (5)0.027 (5)0.025 (5)
O60.064 (6)0.062 (5)0.061 (5)0.001 (5)0.035 (5)0.009 (4)
O70.071 (6)0.045 (5)0.068 (5)0.025 (5)0.030 (5)0.007 (5)
O80.080 (6)0.053 (5)0.075 (5)0.007 (4)0.048 (5)0.013 (4)
C10.035 (8)0.059 (9)0.045 (8)0.014 (7)0.001 (7)0.008 (7)
C20.063 (10)0.041 (7)0.058 (9)0.008 (7)0.016 (8)0.013 (7)
C30.048 (8)0.043 (8)0.048 (8)0.001 (7)0.011 (7)0.009 (7)
C40.07 (1)0.070 (10)0.053 (9)0.018 (8)0.038 (9)0.011 (8)
C50.043 (8)0.055 (9)0.074 (10)0.014 (7)0.002 (7)0.031 (8)
C60.052 (9)0.043 (8)0.061 (9)0.007 (7)0.001 (8)0.020 (7)
C70.052 (9)0.046 (8)0.075 (9)0.001 (7)0.027 (8)0.014 (7)
C80.055 (9)0.13 (1)0.08 (1)0.056 (10)0.024 (9)0.020 (10)
C120.11 (1)0.12 (1)0.026 (7)0.02 (1)0.033 (8)0.010 (8)
C160.060 (9)0.066 (9)0.044 (8)0.017 (8)0.017 (7)0.007 (8)
C170.052 (9)0.059 (10)0.076 (10)0.011 (7)0.033 (8)0.007 (7)
C180.051 (8)0.073 (10)0.030 (6)0.029 (7)0.017 (6)0.019 (6)
C190.054 (8)0.057 (8)0.060 (8)0.017 (8)0.025 (7)0.020 (8)
C200.06 (1)0.065 (10)0.069 (10)0.021 (8)0.033 (8)0.008 (8)
C210.08 (1)0.054 (9)0.048 (9)0.023 (8)0.016 (8)0.004 (7)
C220.046 (9)0.050 (9)0.068 (10)0.004 (7)0.022 (8)0.013 (7)
C230.063 (10)0.053 (9)0.067 (9)0.022 (8)0.023 (8)0.002 (8)
C240.10 (1)0.074 (10)0.084 (10)0.005 (9)0.067 (9)0.002 (8)
C250.072 (8)0.068 (8)0.068 (8)0.008 (8)0.034 (7)0.001 (8)
C260.068 (9)0.070 (10)0.11 (1)0.004 (8)0.043 (9)0.012 (9)
C270.08 (1)0.08 (1)0.067 (10)0.008 (9)0.042 (9)0.018 (9)
C280.09 (1)0.11 (1)0.08 (1)0.002 (10)0.024 (9)0.027 (9)
C290.16 (1)0.08 (1)0.07 (1)0.00 (1)0.07 (1)0.010 (9)
C300.10 (1)0.10 (1)0.08 (1)0.039 (9)0.046 (9)0.039 (9)
C310.105 (10)0.090 (10)0.051 (8)0.002 (8)0.050 (8)0.009 (7)
C320.079 (10)0.048 (8)0.084 (10)0.005 (7)0.034 (8)0.018 (7)
C330.082 (9)0.067 (9)0.061 (8)0.005 (7)0.040 (7)0.013 (7)
C340.069 (9)0.072 (9)0.064 (9)0.002 (7)0.021 (8)0.013 (7)
Geometric parameters (Å, º) top
Zn1—O31.962 (8)C13—H13c0.950
Zn1—O61.984 (7)C13A—H13Aa0.950
Zn1—O71.981 (6)C13A—H13Ab0.950
Zn1—O81.997 (6)C13A—H13Ac0.950
S1—O81.533 (6)C14—H14a0.950
S1—C311.79 (1)C14—H14b0.950
S1—C321.77 (1)C14—H14c0.950
S2—O71.535 (7)C14A—H14Aa0.950
S2—C331.79 (1)C14A—H14Ab0.950
S2—C341.79 (1)C14A—H14Ac0.950
O1—C71.32 (1)C15—H15a0.950
O1—H1O0.950C15—H15b0.950
O1A—C31.24 (2)C15—H15c0.950
O1A—H1O'0.950C15A—H15Aa0.950
O2—C11.26 (1)C15A—H15Ab0.950
O3—C11.29 (1)C15A—H15Ac0.950
O4—C221.37 (1)C16—C171.50 (1)
O4—H4O0.950C17—C181.38 (1)
O5—C161.22 (1)C17—C221.40 (1)
O6—C161.31 (1)C18—C191.39 (1)
C1—C21.51 (1)C18—H180.950
C2—C31.41 (1)C19—C201.42 (1)
C2—C71.44 (1)C19—C231.53 (1)
C3—C41.38 (1)C20—C211.38 (1)
C3—H30.950C20—H200.950
C4—C51.43 (1)C21—C221.46 (1)
C4—C81.53 (2)C21—C271.54 (2)
C5—C61.42 (1)C23—C241.53 (1)
C5—H50.950C23—C251.49 (1)
C6—C71.41 (1)C23—C261.52 (1)
C6—C121.59 (1)C24—H24a0.950
C7—H70.950C24—H24b0.950
C8—C91.62 (2)C24—H24c0.950
C8—C9A1.47 (5)C25—H25a0.950
C8—C101.47 (2)C25—H25b0.950
C8—C10A1.63 (4)C25—H25c0.950
C8—C111.63 (2)C26—H26a0.950
C8—C11A1.66 (4)C26—H26b0.950
C9—H9a0.950C26—H26c0.950
C9—H9b0.950C27—C281.51 (1)
C9—H9c0.950C27—C291.53 (2)
C9A—H9Aa0.950C27—C301.56 (1)
C9A—H9Ab0.950C28—H28a0.950
C9A—H9Ac0.950C28—H28b0.950
C10—H10a0.950C28—H28c0.950
C10—H10b0.950C29—H29a0.950
C10—H10c0.950C29—H29b0.950
C10A—H10Aa0.950C29—H29c0.950
C10A—H10Ab0.950C30—H30a0.950
C10A—H10Ac0.950C30—H30b0.950
C11—H11a0.950C30—H30c0.950
C11—H11b0.950C31—H31a0.950
C11—H11c0.950C31—H31b0.950
C11A—H11Aa0.950C31—H31c0.950
C11A—H11Ab0.950C32—H32a0.950
C11A—H11Ac0.950C32—H32b0.950
C12—C131.55 (2)C32—H32c0.950
C12—C13A1.53 (3)C33—H33a0.950
C12—C141.58 (2)C33—H33b0.950
C12—C14A1.54 (3)C33—H33c0.950
C12—C151.54 (2)C34—H34a0.950
C12—C15A1.61 (3)C34—H34b0.950
C13—H13a0.950C34—H34c0.950
C13—H13b0.950
O1···C11Ai3.06 (4)O6···C32iv3.35 (1)
O1···C10i3.31 (2)O7···C33v3.39 (1)
O1A···C31ii3.44 (2)O7···O7v3.44 (1)
O1A···C34iii3.49 (2)O7···C34v3.50 (1)
O2···C11Ai3.49 (4)C9A···C18iii3.44 (5)
O3···C32iv3.37 (1)C9A···C17iii3.54 (5)
O4···C24i3.44 (1)C10···C15Aii3.42 (4)
O5···C32ii3.29 (1)C10A···C13vi3.18 (4)
O5···C31ii3.52 (1)
O3—Zn1—O6109.4 (3)C19—C20—H20117.6
O3—Zn1—O7116.5 (3)C21—C20—H20117.6
O3—Zn1—O8113.7 (3)C20—C21—C22115 (1)
O6—Zn1—O7113.7 (3)C20—C21—C27124 (1)
O6—Zn1—O8100.8 (3)C22—C21—C27119 (1)
O7—Zn1—O8101.6 (3)O4—C22—C17119 (1)
O8—S1—C31106.2 (5)O4—C22—C21119 (1)
O8—S1—C32103.6 (5)C17—C22—C21120 (1)
C31—S1—C3297.8 (5)C19—C23—C24110 (1)
O7—S2—C33103.8 (4)C19—C23—C25111 (1)
O7—S2—C34103.3 (5)C19—C23—C26110.2 (10)
C33—S2—C3499.2 (5)C24—C23—C25107.2 (10)
C7—O1—H1O120.0C24—C23—C26105 (1)
C3—O1A—H1O'120.0C25—C23—C26111 (1)
Zn1—O3—C1108.6 (7)C23—C24—H24a109.5
C22—O4—H4O120.0C23—C24—H24b109.5
Zn1—O6—C16106.2 (7)C23—C24—H24c109.5
Zn1—O7—S2116.2 (4)H24a—C24—H24b109.5
Zn1—O8—S1120.7 (4)H24a—C24—H24c109.5
O2—C1—O3123 (1)H24b—C24—H24c109.5
O2—C1—C2120 (1)C23—C25—H25a109.5
O3—C1—C2115 (1)C23—C25—H25b109.5
C1—C2—C3121 (1)C23—C25—H25c109.5
C1—C2—C7118 (1)H25a—C25—H25b109.5
C3—C2—C7119 (1)H25a—C25—H25c109.5
O1A—C3—C2116 (1)H25b—C25—H25c109.5
O1A—C3—C4120 (1)C23—C26—H26a109.5
C2—C3—C4122 (1)C23—C26—H26b109.5
C2—C3—H3118.6C23—C26—H26c109.5
C4—C3—H3118.6H26a—C26—H26b109.5
C3—C4—C5115 (1)H26a—C26—H26c109.5
C3—C4—C8126 (1)H26b—C26—H26c109.5
C5—C4—C8117 (1)C21—C27—C28111 (1)
C4—C5—C6124 (1)C21—C27—C29111 (1)
C4—C5—H5117.6C21—C27—C30108 (1)
C6—C5—H5117.6C28—C27—C29112 (1)
C5—C6—C7116 (1)C28—C27—C30105 (1)
C5—C6—C12123 (1)C29—C27—C30107.1 (10)
C7—C6—C12119 (1)C27—C28—H28a109.5
O1—C7—C2116 (1)C27—C28—H28b109.5
O1—C7—C6122 (1)C27—C28—H28c109.5
C2—C7—C6120 (1)H28a—C28—H28b109.5
C2—C7—H7119.9H28a—C28—H28c109.5
C6—C7—H7119.9H28b—C28—H28c109.5
C4—C8—C9109 (1)C27—C29—H29a109.5
C4—C8—C9A109 (2)C27—C29—H29b109.5
C4—C8—C10114 (1)C27—C29—H29c109.5
C4—C8—C10A108 (1)H29a—C29—H29b109.5
C4—C8—C11109 (1)H29a—C29—H29c109.5
C4—C8—C11A101 (1)H29b—C29—H29c109.5
C9—C8—C10114 (1)C27—C30—H30a109.5
C9—C8—C11101 (1)C27—C30—H30b109.5
C9A—C8—C10A137 (2)C27—C30—H30c109.5
C9A—C8—C11A98 (2)H30a—C30—H30b109.5
C10—C8—C11105 (1)H30a—C30—H30c109.5
C10A—C8—C11A93 (1)H30b—C30—H30c109.5
C6—C12—C13106 (1)S1—C31—H31a109.5
C6—C12—C13A111 (1)S1—C31—H31b109.5
C6—C12—C14105 (1)S1—C31—H31c109.5
C6—C12—C14A110 (1)H31a—C31—H31b109.5
C6—C12—C15109 (1)H31a—C31—H31c109.5
C6—C12—C15A114 (1)H31b—C31—H31c109.5
C13—C12—C14108 (1)S1—C32—H32a109.5
C13—C12—C15112 (1)S1—C32—H32b109.5
C13A—C12—C14A99 (2)S1—C32—H32c109.5
C13A—C12—C15A109 (2)H32a—C32—H32b109.5
C14—C12—C15113 (1)H32a—C32—H32c109.5
C14A—C12—C15A110 (2)H32b—C32—H32c109.5
O5—C16—O6122 (1)S2—C33—H33a109.5
O5—C16—C17121 (1)S2—C33—H33b109.5
O6—C16—C17115 (1)S2—C33—H33c109.5
C16—C17—C18116 (1)H33a—C33—H33b109.5
C16—C17—C22122 (1)H33a—C33—H33c109.5
C18—C17—C22120 (1)H33b—C33—H33c109.5
C17—C18—C19121 (1)S2—C34—H34a109.5
C17—C18—H18119.2S2—C34—H34b109.5
C19—C18—H18119.2S2—C34—H34c109.5
C18—C19—C20116 (1)H34a—C34—H34b109.5
C18—C19—C23126 (1)H34a—C34—H34c109.5
C20—C19—C23116 (1)H34b—C34—H34c109.5
C19—C20—C21124 (1)
Symmetry codes: (i) x1/2, y+1/2, z; (ii) x+1/2, y+1/2, z; (iii) x+1/2, y1/2, z+1; (iv) x, y, z+1; (v) x, y+1, z+1; (vi) x+1, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O20.951.662.45 (1)138
O1A—H1O···O30.951.622.41 (1)140
O4—H4O···O60.951.792.52 (1)131
 

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